REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lw3_1_A DATA FIRST_RESID 74 DATA SEQUENCE EEPPLLPGEN IKDMAKDVTY ICPFTGAVRG TLTVTNYRLY FKSMERDPPF DATA SEQUENCE VLDASLGVIN RVEKIGGASS RGENSYGLET VCKDIRNLRF AHKPEGRTRR DATA SEQUENCE SIFENLMKYA FPVSNNLPLF AFEYKEVFPE NGWKLYDPLL EYRRQGIPNE DATA SEQUENCE SWRITKINER YELCDTYPAL LVVPANIPDE ELKRVASFRS RGRIPVLSWI DATA SEQUENCE HPESQATITR CSQPMVGVSG KRSKEDEKYL QAIMDSNAQS HKIFIFDARP DATA SEQUENCE SVNAVANKAK GGGYESEDAY QNAELVFLDI HNIHVMRESL RKLKEIVYPN DATA SEQUENCE IEETHWLSNL ESTHWLEHIK LILAGALRIA DKVESGKTSV VVHSSDGWDR DATA SEQUENCE TAQLTSLAML MLDGYYRTIR GFEVLVEKEW LSFGHRFQLR VGHGDKNHAD DATA SEQUENCE ADRSPVFLQF IDCVWQMTRQ FPTAFEFNEY FLITILDHLY SCLFGTFLCN DATA SEQUENCE SEQQRGKENL PKRTVSLWSY INSQLEDFTN PLYGSYSNHV LYPVASMRHL DATA SEQUENCE ELWVGYYIRW NPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.655 176.600 0.092 0.000 1.382 74 E CA 0.000 56.426 56.400 0.044 0.000 0.976 74 E CB 0.000 29.736 29.700 0.059 0.000 0.812 75 E N 2.390 122.610 120.200 0.033 0.000 2.338 75 E HA 0.279 4.629 4.350 0.000 0.000 0.272 75 E C -2.016 174.487 176.600 -0.162 0.000 1.029 75 E CA -1.502 54.879 56.400 -0.031 0.000 0.872 75 E CB 0.347 30.016 29.700 -0.052 0.000 1.015 75 E HN 0.118 nan 8.360 nan 0.000 0.417 76 P HA 0.277 nan 4.420 nan 0.000 0.287 76 P C -2.588 174.406 177.300 -0.510 0.000 1.281 76 P CA -1.755 60.769 63.100 -0.960 0.000 0.781 76 P CB 0.316 31.523 31.700 -0.821 0.000 0.903 77 P HA 0.093 nan 4.420 nan 0.000 0.264 77 P C -0.335 176.860 177.300 -0.175 0.000 1.183 77 P CA 0.625 63.595 63.100 -0.216 0.000 0.763 77 P CB 0.351 31.962 31.700 -0.147 0.000 0.807 78 L N 3.476 124.635 121.223 -0.106 0.000 2.317 78 L HA 0.428 4.768 4.340 0.000 0.000 0.281 78 L C 0.318 177.178 176.870 -0.017 0.000 1.024 78 L CA -0.908 53.892 54.840 -0.067 0.000 0.810 78 L CB 0.924 42.951 42.059 -0.053 0.000 1.240 78 L HN 0.199 nan 8.230 nan 0.000 0.427 79 L N 3.792 125.025 121.223 0.017 0.000 2.421 79 L HA 0.396 4.736 4.340 0.000 0.000 0.263 79 L C -1.927 175.017 176.870 0.123 0.000 1.122 79 L CA -1.864 53.026 54.840 0.084 0.000 0.804 79 L CB 0.990 43.113 42.059 0.107 0.000 1.150 79 L HN 0.362 nan 8.230 nan 0.000 0.457 80 P HA 0.011 nan 4.420 nan 0.000 0.260 80 P C 0.581 177.916 177.300 0.058 0.000 1.207 80 P CA 0.775 63.886 63.100 0.018 0.000 0.780 80 P CB 0.743 32.391 31.700 -0.086 0.000 0.789 81 G N 2.365 111.208 108.800 0.071 0.000 2.253 81 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 81 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 81 G C 0.027 175.080 174.900 0.255 0.000 0.997 81 G CA -0.189 44.957 45.100 0.076 0.000 0.640 81 G HN 0.632 nan 8.290 nan 0.000 0.496 82 E N 0.889 121.285 120.200 0.327 0.000 2.283 82 E HA 0.556 4.906 4.350 0.000 0.000 0.278 82 E C -0.219 176.431 176.600 0.084 0.000 1.027 82 E CA -0.473 56.088 56.400 0.269 0.000 0.843 82 E CB 0.326 30.078 29.700 0.087 0.000 1.062 82 E HN 0.504 nan 8.360 nan 0.000 0.401 83 N N 3.170 121.884 118.700 0.024 0.000 2.242 83 N HA 0.356 5.096 4.740 0.000 0.000 0.292 83 N C -0.995 174.450 175.510 -0.108 0.000 1.125 83 N CA -0.657 52.373 53.050 -0.033 0.000 0.783 83 N CB 1.477 39.956 38.487 -0.013 0.000 1.558 83 N HN 0.358 nan 8.380 nan 0.000 0.472 84 I N 1.782 122.291 120.570 -0.101 0.000 2.556 84 I HA 0.047 4.217 4.170 0.000 0.000 0.284 84 I C 0.877 176.900 176.117 -0.157 0.000 1.114 84 I CA 0.019 61.243 61.300 -0.127 0.000 1.418 84 I CB 0.640 38.589 38.000 -0.085 0.000 1.394 84 I HN 0.477 nan 8.210 nan 0.000 0.552 85 K N 3.104 123.363 120.400 -0.236 0.000 2.367 85 K HA 0.249 4.570 4.320 0.000 0.000 0.195 85 K C -0.343 176.186 176.600 -0.119 0.000 1.060 85 K CA 0.280 56.409 56.287 -0.264 0.000 1.022 85 K CB 0.244 32.336 32.500 -0.679 0.000 0.894 85 K HN 0.620 nan 8.250 nan 0.000 0.540 86 D N -0.123 120.219 120.400 -0.096 0.000 2.766 86 D HA 0.250 4.890 4.640 0.000 0.000 0.244 86 D C -1.738 174.545 176.300 -0.029 0.000 1.198 86 D CA -0.490 53.488 54.000 -0.036 0.000 0.739 86 D CB 0.871 41.667 40.800 -0.008 0.000 1.379 86 D HN -0.090 nan 8.370 nan 0.000 0.437 87 M N 1.180 120.778 119.600 -0.003 0.000 2.421 87 M HA 0.922 5.402 4.480 0.000 0.000 0.287 87 M C -2.071 174.246 176.300 0.028 0.000 1.183 87 M CA -0.632 54.672 55.300 0.006 0.000 0.916 87 M CB 2.138 34.739 32.600 0.001 0.000 1.701 87 M HN 0.364 nan 8.290 nan 0.000 0.470 88 A N 2.619 125.461 122.820 0.038 0.000 2.356 88 A HA 0.841 5.161 4.320 0.000 0.000 0.310 88 A C -0.960 176.651 177.584 0.045 0.000 1.075 88 A CA -0.853 51.219 52.037 0.058 0.000 0.746 88 A CB 1.164 20.222 19.000 0.097 0.000 1.221 88 A HN 0.863 nan 8.150 nan 0.000 0.443 89 K N 1.288 121.714 120.400 0.043 0.000 2.098 89 K HA 0.388 4.708 4.320 0.000 0.000 0.261 89 K C -0.752 175.873 176.600 0.043 0.000 0.987 89 K CA -0.600 55.707 56.287 0.033 0.000 0.916 89 K CB 0.625 33.140 32.500 0.025 0.000 1.039 89 K HN 0.711 nan 8.250 nan 0.000 0.455 90 D N 0.083 120.508 120.400 0.042 0.000 2.772 90 D HA -0.148 4.492 4.640 0.000 0.000 0.233 90 D C -0.638 175.697 176.300 0.058 0.000 1.143 90 D CA 0.632 54.663 54.000 0.052 0.000 0.700 90 D CB -1.256 39.570 40.800 0.043 0.000 1.076 90 D HN 0.074 nan 8.370 nan 0.000 0.430 91 V N 0.499 120.462 119.914 0.081 0.000 2.567 91 V HA 0.327 4.447 4.120 0.000 0.000 0.289 91 V C 0.941 177.142 176.094 0.178 0.000 1.049 91 V CA 0.033 62.338 62.300 0.008 0.000 0.969 91 V CB 2.048 33.822 31.823 -0.081 0.000 0.995 91 V HN 0.062 nan 8.190 nan 0.000 0.471 92 T N 4.514 119.103 114.554 0.058 0.000 2.758 92 T HA 0.346 4.697 4.350 0.000 0.000 0.285 92 T C -0.828 173.813 174.700 -0.098 0.000 0.981 92 T CA -0.135 61.992 62.100 0.045 0.000 0.965 92 T CB 0.473 69.334 68.868 -0.011 0.000 0.927 92 T HN 0.502 nan 8.240 nan 0.000 0.448 93 Y N 5.041 125.078 120.300 -0.438 0.000 2.365 93 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 93 Y C -0.194 175.397 175.900 -0.516 0.000 1.016 93 Y CA -1.740 55.904 58.100 -0.761 0.000 1.196 93 Y CB 0.338 38.064 38.460 -1.223 0.000 1.167 93 Y HN 0.450 nan 8.280 nan 0.000 0.509 94 I N 7.669 127.579 120.570 -1.100 0.000 2.213 94 I HA 0.025 4.195 4.170 0.000 0.000 0.295 94 I C 0.477 175.930 176.117 -1.106 0.000 1.172 94 I CA -0.436 60.351 61.300 -0.855 0.000 1.443 94 I CB -1.152 36.526 38.000 -0.536 0.000 1.491 94 I HN 0.632 nan 8.210 nan 0.000 0.652 95 C N 8.565 127.209 119.300 -1.092 0.000 2.633 95 C HA 0.128 4.588 4.460 0.000 0.000 0.415 95 C C -0.481 174.244 174.990 -0.443 0.000 1.393 95 C CA -0.697 57.924 59.018 -0.663 0.000 1.700 95 C CB 0.151 27.762 27.740 -0.215 0.000 2.541 95 C HN 0.518 nan 8.230 nan 0.000 0.603 96 P HA 0.007 nan 4.420 nan 0.000 0.223 96 P C 0.682 177.587 177.300 -0.657 0.000 1.151 96 P CA 1.498 64.195 63.100 -0.671 0.000 0.787 96 P CB 0.016 31.125 31.700 -0.985 0.000 0.788 97 F N -1.199 118.699 119.950 -0.087 0.000 2.383 97 F HA 0.080 4.607 4.527 0.000 0.000 0.287 97 F C 1.820 177.599 175.800 -0.034 0.000 1.069 97 F CA 1.222 59.199 58.000 -0.038 0.000 1.402 97 F CB -1.017 38.004 39.000 0.033 0.000 1.116 97 F HN -0.135 nan 8.300 nan 0.000 0.549 98 T N -1.921 112.710 114.554 0.128 0.000 3.252 98 T HA 0.596 4.947 4.350 0.000 0.000 0.286 98 T C 0.636 175.299 174.700 -0.062 0.000 1.013 98 T CA 0.039 62.169 62.100 0.050 0.000 0.914 98 T CB -0.249 68.684 68.868 0.109 0.000 1.131 98 T HN 0.515 nan 8.240 nan 0.000 0.529 99 G N 1.350 110.071 108.800 -0.132 0.000 2.829 99 G HA2 0.283 4.243 3.960 0.000 0.000 0.628 99 G HA3 0.283 4.243 3.960 0.000 0.000 0.628 99 G C 0.109 174.860 174.900 -0.248 0.000 1.412 99 G CA -0.511 44.483 45.100 -0.177 0.000 0.864 99 G HN 1.298 nan 8.290 nan 0.000 0.544 100 A N -1.141 121.542 122.820 -0.227 0.000 2.507 100 A HA 0.575 4.895 4.320 0.000 0.000 0.235 100 A C 0.546 178.013 177.584 -0.194 0.000 1.070 100 A CA 1.000 52.894 52.037 -0.239 0.000 0.768 100 A CB 0.455 19.357 19.000 -0.165 0.000 1.011 100 A HN 2.132 nan 8.150 nan 0.000 0.502 101 V N 2.602 122.414 119.914 -0.169 0.000 2.697 101 V HA 0.373 4.493 4.120 0.000 0.000 0.300 101 V C -0.040 176.134 176.094 0.134 0.000 1.115 101 V CA -0.629 61.631 62.300 -0.067 0.000 0.912 101 V CB 1.505 33.201 31.823 -0.212 0.000 1.024 101 V HN 1.016 nan 8.190 nan 0.000 0.431 102 R N 2.221 122.797 120.500 0.127 0.000 2.349 102 R HA 0.774 5.114 4.340 0.000 0.000 0.299 102 R C 0.312 176.717 176.300 0.174 0.000 1.027 102 R CA 0.470 56.684 56.100 0.190 0.000 0.958 102 R CB 1.612 31.963 30.300 0.086 0.000 1.047 102 R HN 1.022 nan 8.270 nan 0.000 0.468 103 G N 0.841 109.761 108.800 0.200 0.000 2.588 103 G HA2 0.194 4.154 3.960 0.000 0.000 0.281 103 G HA3 0.194 4.154 3.960 0.000 0.000 0.281 103 G C -1.443 173.371 174.900 -0.142 0.000 1.223 103 G CA -0.427 44.568 45.100 -0.175 0.000 0.871 103 G HN 0.452 nan 8.290 nan 0.000 0.492 104 T N 0.995 115.333 114.554 -0.360 0.000 2.770 104 T HA 0.522 4.872 4.350 0.000 0.000 0.283 104 T C -0.909 173.746 174.700 -0.075 0.000 0.988 104 T CA -0.172 61.846 62.100 -0.137 0.000 0.957 104 T CB 1.489 70.300 68.868 -0.094 0.000 0.930 104 T HN 0.469 nan 8.240 nan 0.000 0.443 105 L N 4.186 125.473 121.223 0.107 0.000 2.264 105 L HA 0.582 4.922 4.340 0.000 0.000 0.289 105 L C -0.217 176.672 176.870 0.031 0.000 1.044 105 L CA 0.297 55.209 54.840 0.121 0.000 0.807 105 L CB 0.926 42.992 42.059 0.012 0.000 1.192 105 L HN 0.593 nan 8.230 nan 0.000 0.425 106 T N 4.389 118.968 114.554 0.043 0.000 2.841 106 T HA 0.619 4.969 4.350 0.000 0.000 0.283 106 T C -0.863 173.822 174.700 -0.025 0.000 1.000 106 T CA -0.427 61.685 62.100 0.020 0.000 0.977 106 T CB 1.683 70.587 68.868 0.061 0.000 0.979 106 T HN 0.299 nan 8.240 nan 0.000 0.446 107 V N 3.858 123.727 119.914 -0.075 0.000 2.417 107 V HA 0.670 4.790 4.120 0.000 0.000 0.291 107 V C 0.685 176.663 176.094 -0.193 0.000 1.024 107 V CA -0.672 61.552 62.300 -0.127 0.000 0.861 107 V CB 1.576 33.327 31.823 -0.119 0.000 0.985 107 V HN 1.135 nan 8.190 nan 0.000 0.436 108 T N 0.503 114.923 114.554 -0.223 0.000 2.768 108 T HA 0.324 4.674 4.350 0.000 0.000 0.268 108 T C 0.680 175.165 174.700 -0.358 0.000 0.969 108 T CA -0.467 61.466 62.100 -0.278 0.000 1.008 108 T CB 1.231 69.977 68.868 -0.205 0.000 1.371 108 T HN 0.554 nan 8.240 nan 0.000 0.587 109 N N -0.716 117.806 118.700 -0.295 0.000 2.370 109 N HA 0.066 4.806 4.740 0.000 0.000 0.198 109 N C 0.237 175.678 175.510 -0.115 0.000 1.156 109 N CA -0.088 52.895 53.050 -0.112 0.000 0.839 109 N CB -0.297 38.261 38.487 0.119 0.000 0.989 109 N HN 0.712 nan 8.380 nan 0.000 0.468 110 Y N 0.944 120.928 120.300 -0.527 0.000 2.844 110 Y HA 0.300 4.851 4.550 0.000 0.000 0.256 110 Y C 0.294 175.951 175.900 -0.405 0.000 1.134 110 Y CA -0.158 57.490 58.100 -0.754 0.000 1.209 110 Y CB 0.490 38.069 38.460 -1.468 0.000 1.418 110 Y HN 0.080 nan 8.280 nan 0.000 0.459 111 R N 0.554 120.781 120.500 -0.455 0.000 2.922 111 R HA 0.623 4.963 4.340 0.000 0.000 0.256 111 R C -2.128 174.038 176.300 -0.223 0.000 1.138 111 R CA -0.960 54.892 56.100 -0.414 0.000 0.995 111 R CB 1.454 31.554 30.300 -0.333 0.000 1.226 111 R HN 0.150 nan 8.270 nan 0.000 0.481 112 L N 1.413 122.536 121.223 -0.166 0.000 2.349 112 L HA 0.475 4.815 4.340 0.000 0.000 0.278 112 L C -1.912 174.964 176.870 0.010 0.000 0.996 112 L CA -0.737 54.040 54.840 -0.105 0.000 0.825 112 L CB 1.370 43.346 42.059 -0.139 0.000 1.243 112 L HN 0.681 nan 8.230 nan 0.000 0.412 113 Y N 5.682 125.927 120.300 -0.092 0.000 2.346 113 Y HA 0.591 5.142 4.550 0.000 0.000 0.332 113 Y C -1.870 174.060 175.900 0.050 0.000 0.985 113 Y CA -0.961 57.117 58.100 -0.037 0.000 1.112 113 Y CB 1.528 39.949 38.460 -0.065 0.000 1.170 113 Y HN 0.607 nan 8.280 nan 0.000 0.447 114 F N 6.902 126.573 119.950 -0.466 0.000 2.507 114 F HA 0.668 5.195 4.527 0.000 0.000 0.325 114 F C -1.387 174.158 175.800 -0.425 0.000 1.116 114 F CA -0.671 57.160 58.000 -0.283 0.000 0.930 114 F CB 1.214 40.193 39.000 -0.035 0.000 1.146 114 F HN 0.482 nan 8.300 nan 0.000 0.447 115 K N 4.115 123.946 120.400 -0.949 0.000 2.535 115 K HA 0.541 4.861 4.320 0.000 0.000 0.251 115 K C -1.857 174.375 176.600 -0.614 0.000 0.942 115 K CA -0.595 55.314 56.287 -0.630 0.000 0.798 115 K CB 1.910 34.207 32.500 -0.338 0.000 1.267 115 K HN 0.617 nan 8.250 nan 0.000 0.434 116 S N 4.755 120.268 115.700 -0.313 0.000 2.561 116 S HA 0.346 4.817 4.470 0.000 0.000 0.303 116 S C 0.427 175.009 174.600 -0.030 0.000 1.110 116 S CA -0.764 57.335 58.200 -0.168 0.000 1.034 116 S CB 0.974 64.146 63.200 -0.047 0.000 1.010 116 S HN 0.709 nan 8.310 nan 0.000 0.482 117 M N 3.249 122.829 119.600 -0.033 0.000 2.563 117 M HA 0.188 4.669 4.480 0.000 0.000 0.231 117 M C 0.805 177.114 176.300 0.015 0.000 1.136 117 M CA 0.513 55.812 55.300 -0.002 0.000 1.026 117 M CB -1.066 31.528 32.600 -0.009 0.000 1.597 117 M HN 0.713 nan 8.290 nan 0.000 0.495 118 E N 0.921 121.133 120.200 0.020 0.000 2.365 118 E HA 0.077 4.427 4.350 0.000 0.000 0.188 118 E C -0.096 176.528 176.600 0.041 0.000 1.102 118 E CA 0.173 56.588 56.400 0.025 0.000 0.927 118 E CB 0.359 30.072 29.700 0.021 0.000 1.073 118 E HN 0.373 nan 8.360 nan 0.000 0.467 119 R N -0.170 120.365 120.500 0.058 0.000 2.680 119 R HA 0.249 4.589 4.340 0.000 0.000 0.269 119 R C -1.458 174.882 176.300 0.067 0.000 1.026 119 R CA -0.775 55.370 56.100 0.074 0.000 0.889 119 R CB 1.601 31.976 30.300 0.126 0.000 1.241 119 R HN -0.088 nan 8.270 nan 0.000 0.463 120 D N 2.655 123.090 120.400 0.058 0.000 2.481 120 D HA 0.325 4.966 4.640 0.000 0.000 0.246 120 D C -1.851 174.477 176.300 0.047 0.000 1.109 120 D CA -1.245 52.782 54.000 0.045 0.000 0.845 120 D CB 1.662 42.481 40.800 0.031 0.000 1.160 120 D HN 0.294 nan 8.370 nan 0.000 0.534 121 P HA 0.392 nan 4.420 nan 0.000 0.275 121 P C -2.762 174.570 177.300 0.053 0.000 1.266 121 P CA -1.237 61.885 63.100 0.036 0.000 0.793 121 P CB -0.345 31.369 31.700 0.022 0.000 1.074 122 P HA 0.046 nan 4.420 nan 0.000 0.264 122 P C -0.419 176.920 177.300 0.064 0.000 1.193 122 P CA 0.172 63.303 63.100 0.051 0.000 0.763 122 P CB -0.093 31.617 31.700 0.017 0.000 0.810 123 F N 5.465 125.410 119.950 -0.008 0.000 2.506 123 F HA 0.207 4.734 4.527 0.000 0.000 0.371 123 F C -0.357 175.419 175.800 -0.040 0.000 1.078 123 F CA 0.350 58.364 58.000 0.023 0.000 1.195 123 F CB 0.330 39.392 39.000 0.103 0.000 1.099 123 F HN 0.011 nan 8.300 nan 0.000 0.548 124 V N 7.862 127.424 119.914 -0.586 0.000 2.540 124 V HA 0.444 4.564 4.120 0.000 0.000 0.302 124 V C -1.036 174.717 176.094 -0.568 0.000 1.035 124 V CA -0.891 61.128 62.300 -0.468 0.000 0.873 124 V CB 1.660 33.312 31.823 -0.285 0.000 0.992 124 V HN 0.628 nan 8.190 nan 0.000 0.428 125 L N 4.176 125.164 121.223 -0.392 0.000 2.376 125 L HA 0.771 5.111 4.340 0.000 0.000 0.275 125 L C -1.196 175.518 176.870 -0.260 0.000 0.987 125 L CA 0.172 54.835 54.840 -0.295 0.000 0.828 125 L CB 1.700 43.634 42.059 -0.208 0.000 1.249 125 L HN 0.713 nan 8.230 nan 0.000 0.409 126 D N 4.514 124.826 120.400 -0.146 0.000 2.575 126 D HA 0.699 5.339 4.640 0.000 0.000 0.250 126 D C -1.605 174.662 176.300 -0.054 0.000 1.279 126 D CA -0.040 53.965 54.000 0.008 0.000 0.925 126 D CB 1.935 42.846 40.800 0.185 0.000 1.261 126 D HN 0.710 nan 8.370 nan 0.000 0.567 127 A N 2.294 125.052 122.820 -0.105 0.000 2.414 127 A HA 0.647 4.967 4.320 0.000 0.000 0.306 127 A C -0.024 177.413 177.584 -0.246 0.000 1.054 127 A CA -0.648 51.290 52.037 -0.166 0.000 0.724 127 A CB 1.271 20.146 19.000 -0.208 0.000 1.267 127 A HN 0.516 nan 8.150 nan 0.000 0.418 128 S N 1.869 117.385 115.700 -0.305 0.000 2.564 128 S HA 0.314 4.784 4.470 0.000 0.000 0.278 128 S C 0.972 175.354 174.600 -0.362 0.000 1.333 128 S CA -0.488 57.393 58.200 -0.532 0.000 1.048 128 S CB 0.206 63.098 63.200 -0.514 0.000 0.900 128 S HN 0.596 nan 8.310 nan 0.000 0.505 129 L N 2.798 123.781 121.223 -0.400 0.000 2.131 129 L HA 0.004 4.344 4.340 0.000 0.000 0.210 129 L C 2.768 179.513 176.870 -0.208 0.000 1.092 129 L CA 1.225 55.898 54.840 -0.280 0.000 0.759 129 L CB -1.211 40.696 42.059 -0.253 0.000 0.903 129 L HN 0.978 nan 8.230 nan 0.000 0.435 130 G N -0.781 107.938 108.800 -0.134 0.000 2.527 130 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 130 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 130 G C 1.489 176.398 174.900 0.014 0.000 1.117 130 G CA 0.693 45.797 45.100 0.007 0.000 0.759 130 G HN 0.265 nan 8.290 nan 0.000 0.556 131 V N 0.583 120.455 119.914 -0.070 0.000 3.541 131 V HA 0.324 4.445 4.120 0.000 0.000 0.267 131 V C 1.026 177.026 176.094 -0.157 0.000 1.213 131 V CA -0.179 62.042 62.300 -0.131 0.000 1.149 131 V CB -0.170 31.590 31.823 -0.105 0.000 0.822 131 V HN 0.248 nan 8.190 nan 0.000 0.462 132 I N 1.218 121.704 120.570 -0.140 0.000 2.471 132 I HA 0.155 4.325 4.170 0.000 0.000 0.286 132 I C 1.199 177.345 176.117 0.049 0.000 1.079 132 I CA 0.057 61.291 61.300 -0.110 0.000 1.398 132 I CB 0.722 38.594 38.000 -0.213 0.000 1.403 132 I HN 0.145 nan 8.210 nan 0.000 0.530 133 N N 5.698 124.456 118.700 0.097 0.000 2.333 133 N HA 0.138 4.879 4.740 0.000 0.000 0.183 133 N C 0.141 175.842 175.510 0.318 0.000 1.030 133 N CA 0.834 54.004 53.050 0.199 0.000 0.867 133 N CB 0.471 38.998 38.487 0.067 0.000 1.027 133 N HN 0.576 nan 8.380 nan 0.000 0.435 134 R N -0.558 120.051 120.500 0.182 0.000 2.774 134 R HA 0.626 4.966 4.340 0.000 0.000 0.272 134 R C -1.292 175.089 176.300 0.135 0.000 1.000 134 R CA -0.738 55.444 56.100 0.135 0.000 0.906 134 R CB 2.289 32.489 30.300 -0.167 0.000 1.227 134 R HN -0.275 nan 8.270 nan 0.000 0.468 135 V N 1.775 121.794 119.914 0.175 0.000 2.483 135 V HA 0.375 4.495 4.120 0.000 0.000 0.297 135 V C -0.682 175.576 176.094 0.273 0.000 1.027 135 V CA -0.806 61.608 62.300 0.189 0.000 0.855 135 V CB 1.726 33.621 31.823 0.120 0.000 0.995 135 V HN 0.627 nan 8.190 nan 0.000 0.424 136 E N 3.208 123.513 120.200 0.175 0.000 2.222 136 E HA 0.451 4.802 4.350 0.000 0.000 0.267 136 E C -0.827 175.786 176.600 0.022 0.000 0.884 136 E CA -0.831 55.626 56.400 0.095 0.000 0.764 136 E CB 2.590 32.303 29.700 0.021 0.000 1.169 136 E HN 0.507 nan 8.360 nan 0.000 0.413 137 K N 2.471 122.808 120.400 -0.106 0.000 2.349 137 K HA 0.309 4.630 4.320 0.000 0.000 0.288 137 K C -0.009 176.498 176.600 -0.154 0.000 1.058 137 K CA -0.351 55.802 56.287 -0.225 0.000 0.953 137 K CB 0.744 33.020 32.500 -0.374 0.000 0.997 137 K HN 0.278 nan 8.250 nan 0.000 0.477 138 I N 2.751 123.227 120.570 -0.156 0.000 2.336 138 I HA 0.293 4.463 4.170 0.000 0.000 0.292 138 I C 0.933 176.990 176.117 -0.099 0.000 0.991 138 I CA 0.296 61.537 61.300 -0.099 0.000 1.227 138 I CB 0.395 38.357 38.000 -0.063 0.000 1.366 138 I HN 0.893 nan 8.210 nan 0.000 0.466 139 G N 4.337 113.120 108.800 -0.027 0.000 2.829 139 G HA2 0.169 4.129 3.960 0.000 0.000 0.628 139 G HA3 0.169 4.129 3.960 0.000 0.000 0.628 139 G C -0.250 174.716 174.900 0.110 0.000 1.412 139 G CA -0.343 44.792 45.100 0.059 0.000 0.864 139 G HN 1.140 nan 8.290 nan 0.000 0.544 140 G N -2.416 106.502 108.800 0.197 0.000 2.896 140 G HA2 0.795 4.755 3.960 0.000 0.000 0.247 140 G HA3 0.795 4.755 3.960 0.000 0.000 0.247 140 G C 1.044 176.025 174.900 0.135 0.000 1.187 140 G CA 1.161 46.381 45.100 0.201 0.000 0.837 140 G HN 2.057 nan 8.290 nan 0.000 0.559 141 A N -0.460 122.387 122.820 0.045 0.000 2.066 141 A HA 0.319 4.640 4.320 0.000 0.000 0.218 141 A C 1.579 179.143 177.584 -0.034 0.000 1.157 141 A CA 1.885 53.901 52.037 -0.035 0.000 0.670 141 A CB -0.249 18.735 19.000 -0.027 0.000 0.804 141 A HN 0.635 nan 8.150 nan 0.000 0.453 142 S N 1.145 116.842 115.700 -0.004 0.000 2.738 142 S HA 0.348 4.818 4.470 0.000 0.000 0.227 142 S C -0.143 174.458 174.600 0.002 0.000 1.311 142 S CA 0.092 58.287 58.200 -0.007 0.000 1.249 142 S CB -0.388 62.810 63.200 -0.004 0.000 1.030 142 S HN 0.588 nan 8.310 nan 0.000 0.512 143 S N 0.536 116.237 115.700 0.000 0.000 2.571 143 S HA 0.597 5.067 4.470 0.000 0.000 0.284 143 S C 0.172 174.769 174.600 -0.005 0.000 1.128 143 S CA -1.076 57.133 58.200 0.015 0.000 0.970 143 S CB 2.059 65.298 63.200 0.065 0.000 1.039 143 S HN 0.378 nan 8.310 nan 0.000 0.485 144 R N 1.622 122.119 120.500 -0.004 0.000 2.350 144 R HA 0.306 4.646 4.340 0.000 0.000 0.199 144 R C 1.295 177.592 176.300 -0.006 0.000 0.876 144 R CA 0.180 56.273 56.100 -0.012 0.000 1.062 144 R CB -0.346 29.945 30.300 -0.016 0.000 1.263 144 R HN 0.761 nan 8.270 nan 0.000 0.641 145 G N 1.919 110.717 108.800 -0.003 0.000 2.707 145 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 145 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 145 G C -0.497 174.401 174.900 -0.002 0.000 1.246 145 G CA -0.150 44.945 45.100 -0.007 0.000 0.852 145 G HN 0.229 nan 8.290 nan 0.000 0.584 146 E N 0.882 121.075 120.200 -0.012 0.000 2.324 146 E HA 0.025 4.375 4.350 0.000 0.000 0.271 146 E C 0.317 176.910 176.600 -0.011 0.000 1.028 146 E CA -0.232 56.162 56.400 -0.011 0.000 0.890 146 E CB 0.109 29.796 29.700 -0.022 0.000 1.004 146 E HN 0.532 nan 8.360 nan 0.000 0.431 147 N N 2.422 121.128 118.700 0.009 0.000 2.747 147 N HA -0.196 4.544 4.740 0.000 0.000 0.249 147 N C 0.307 175.831 175.510 0.024 0.000 1.107 147 N CA 1.224 54.282 53.050 0.013 0.000 0.707 147 N CB -1.671 36.792 38.487 -0.039 0.000 1.054 147 N HN 0.516 nan 8.380 nan 0.000 0.555 148 S N -2.261 113.472 115.700 0.054 0.000 2.524 148 S HA 0.029 4.500 4.470 0.000 0.000 0.216 148 S C 0.324 174.996 174.600 0.121 0.000 0.987 148 S CA -0.130 58.104 58.200 0.056 0.000 0.909 148 S CB 0.221 63.446 63.200 0.041 0.000 0.781 148 S HN 0.392 nan 8.310 nan 0.000 0.521 149 Y N 1.652 121.961 120.300 0.015 0.000 2.331 149 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 149 Y C 0.424 176.374 175.900 0.082 0.000 0.976 149 Y CA 0.111 58.228 58.100 0.027 0.000 1.137 149 Y CB 0.922 39.398 38.460 0.026 0.000 1.172 149 Y HN 0.327 nan 8.280 nan 0.000 0.478 150 G N 4.417 113.050 108.800 -0.279 0.000 2.393 150 G HA2 0.329 4.290 3.960 0.000 0.000 0.264 150 G HA3 0.329 4.290 3.960 0.000 0.000 0.264 150 G C -2.244 172.575 174.900 -0.135 0.000 1.221 150 G CA -0.925 44.122 45.100 -0.089 0.000 0.912 150 G HN 0.624 nan 8.290 nan 0.000 0.483 151 L N -0.068 121.210 121.223 0.092 0.000 2.350 151 L HA 0.819 5.159 4.340 0.000 0.000 0.260 151 L C -0.723 176.265 176.870 0.197 0.000 1.015 151 L CA -0.792 54.115 54.840 0.113 0.000 0.821 151 L CB 2.602 44.755 42.059 0.156 0.000 1.370 151 L HN 0.764 nan 8.230 nan 0.000 0.416 152 E N 0.806 121.095 120.200 0.148 0.000 2.274 152 E HA 0.313 4.664 4.350 0.000 0.000 0.269 152 E C -1.282 175.385 176.600 0.111 0.000 0.891 152 E CA -0.542 55.929 56.400 0.118 0.000 0.784 152 E CB 1.829 31.547 29.700 0.030 0.000 1.225 152 E HN 0.606 nan 8.360 nan 0.000 0.412 153 T N 0.661 115.289 114.554 0.124 0.000 2.744 153 T HA 0.415 4.765 4.350 0.000 0.000 0.291 153 T C 0.027 174.730 174.700 0.005 0.000 0.957 153 T CA -0.698 61.441 62.100 0.065 0.000 1.002 153 T CB 1.036 69.940 68.868 0.060 0.000 0.919 153 T HN 0.145 nan 8.240 nan 0.000 0.468 154 V N 4.069 123.978 119.914 -0.008 0.000 2.432 154 V HA 0.278 4.398 4.120 0.000 0.000 0.271 154 V C 0.515 176.573 176.094 -0.061 0.000 1.046 154 V CA -0.717 61.560 62.300 -0.038 0.000 0.945 154 V CB -0.041 31.756 31.823 -0.044 0.000 0.992 154 V HN 1.110 nan 8.190 nan 0.000 0.471 155 C N 4.669 123.903 119.300 -0.110 0.000 2.397 155 C HA 0.380 4.840 4.460 0.000 0.000 0.343 155 C C 1.662 176.554 174.990 -0.163 0.000 1.188 155 C CA -0.990 57.937 59.018 -0.151 0.000 1.992 155 C CB 1.565 29.178 27.740 -0.211 0.000 2.358 155 C HN 0.912 nan 8.230 nan 0.000 0.518 156 K N 0.346 120.603 120.400 -0.240 0.000 2.365 156 K HA -0.072 4.248 4.320 0.000 0.000 0.199 156 K C 0.493 176.972 176.600 -0.201 0.000 1.045 156 K CA 0.859 56.940 56.287 -0.344 0.000 0.962 156 K CB -0.025 31.943 32.500 -0.887 0.000 0.759 156 K HN 0.556 nan 8.250 nan 0.000 0.469 157 D N 0.928 121.249 120.400 -0.132 0.000 2.392 157 D HA -0.038 4.602 4.640 0.000 0.000 0.228 157 D C 0.035 176.350 176.300 0.025 0.000 1.003 157 D CA 0.475 54.486 54.000 0.019 0.000 0.917 157 D CB 0.027 40.822 40.800 -0.010 0.000 0.890 157 D HN 0.092 nan 8.370 nan 0.000 0.532 158 I N 0.076 120.611 120.570 -0.059 0.000 6.173 158 I HA -0.344 3.826 4.170 0.000 0.000 0.126 158 I C 0.065 176.047 176.117 -0.225 0.000 1.821 158 I CA 0.553 61.813 61.300 -0.067 0.000 2.040 158 I CB -2.426 35.532 38.000 -0.070 0.000 3.448 158 I HN 0.322 nan 8.210 nan 0.000 0.170 159 R N -0.367 119.884 120.500 -0.415 0.000 2.774 159 R HA 0.696 5.036 4.340 0.000 0.000 0.279 159 R C -1.312 174.722 176.300 -0.445 0.000 1.022 159 R CA -0.977 54.564 56.100 -0.931 0.000 0.855 159 R CB 1.502 31.032 30.300 -1.283 0.000 1.279 159 R HN 0.025 nan 8.270 nan 0.000 0.485 160 N N 0.514 119.051 118.700 -0.272 0.000 2.242 160 N HA 0.507 5.247 4.740 0.000 0.000 0.292 160 N C -1.317 174.160 175.510 -0.054 0.000 1.125 160 N CA -0.702 52.297 53.050 -0.084 0.000 0.783 160 N CB 2.356 40.856 38.487 0.022 0.000 1.558 160 N HN 0.449 nan 8.380 nan 0.000 0.472 161 L N 1.137 122.329 121.223 -0.052 0.000 2.325 161 L HA 0.539 4.879 4.340 0.000 0.000 0.281 161 L C 0.263 177.058 176.870 -0.125 0.000 1.004 161 L CA -0.637 54.167 54.840 -0.061 0.000 0.823 161 L CB 2.043 44.093 42.059 -0.016 0.000 1.236 161 L HN 0.269 nan 8.230 nan 0.000 0.415 162 R N 3.104 123.399 120.500 -0.341 0.000 2.494 162 R HA 0.674 5.015 4.340 0.000 0.000 0.305 162 R C -1.762 174.176 176.300 -0.602 0.000 0.959 162 R CA -0.459 55.452 56.100 -0.315 0.000 0.864 162 R CB 1.352 31.500 30.300 -0.254 0.000 1.159 162 R HN 0.357 nan 8.270 nan 0.000 0.446 163 F N 1.509 121.449 119.950 -0.016 0.000 2.563 163 F HA 0.630 5.157 4.527 0.001 0.000 0.316 163 F C 0.052 175.853 175.800 0.002 0.000 1.076 163 F CA -0.903 57.066 58.000 -0.051 0.000 0.921 163 F CB 2.222 41.200 39.000 -0.038 0.000 1.209 163 F HN 0.525 nan 8.300 nan 0.000 0.462 164 A N 1.984 124.868 122.820 0.105 0.000 2.330 164 A HA 0.714 5.034 4.320 0.000 0.000 0.327 164 A C -1.075 176.555 177.584 0.076 0.000 1.155 164 A CA -0.458 51.654 52.037 0.125 0.000 0.803 164 A CB 0.571 19.596 19.000 0.041 0.000 1.208 164 A HN 0.884 nan 8.150 nan 0.000 0.477 165 H N 1.030 120.181 119.070 0.135 0.000 2.679 165 H HA 0.356 4.912 4.556 0.000 0.000 0.367 165 H C -0.836 174.647 175.328 0.259 0.000 1.162 165 H CA -0.824 55.331 56.048 0.177 0.000 1.181 165 H CB 1.990 31.845 29.762 0.155 0.000 1.693 165 H HN 0.587 nan 8.280 nan 0.000 0.538 166 K N 2.158 122.734 120.400 0.293 0.000 2.211 166 K HA 0.157 4.478 4.320 0.000 0.000 0.275 166 K C -1.848 174.840 176.600 0.147 0.000 1.024 166 K CA -1.793 54.599 56.287 0.175 0.000 0.887 166 K CB 1.631 34.186 32.500 0.092 0.000 1.084 166 K HN 0.311 nan 8.250 nan 0.000 0.463 167 P HA -0.234 nan 4.420 nan 0.000 0.216 167 P C 0.196 177.469 177.300 -0.046 0.000 1.157 167 P CA 1.432 64.409 63.100 -0.205 0.000 0.880 167 P CB 0.287 31.707 31.700 -0.467 0.000 0.791 168 E N -0.919 119.260 120.200 -0.035 0.000 2.265 168 E HA -0.078 4.272 4.350 0.000 0.000 0.196 168 E C 2.152 178.769 176.600 0.029 0.000 0.996 168 E CA 1.338 57.734 56.400 -0.007 0.000 0.832 168 E CB -1.433 28.262 29.700 -0.008 0.000 0.756 168 E HN 0.288 nan 8.360 nan 0.000 0.491 169 G N 0.750 109.587 108.800 0.061 0.000 2.572 169 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 169 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 169 G C 0.145 175.103 174.900 0.096 0.000 1.133 169 G CA -0.102 45.048 45.100 0.084 0.000 0.791 169 G HN 0.092 nan 8.290 nan 0.000 0.538 170 R N -0.296 120.266 120.500 0.104 0.000 3.188 170 R HA -0.175 4.165 4.340 0.000 0.000 0.247 170 R C 1.324 177.691 176.300 0.112 0.000 0.918 170 R CA 0.995 57.155 56.100 0.101 0.000 0.629 170 R CB -2.305 28.034 30.300 0.064 0.000 1.087 170 R HN 0.565 nan 8.270 nan 0.000 0.462 171 T N -5.399 109.249 114.554 0.157 0.000 2.989 171 T HA 0.125 4.476 4.350 0.000 0.000 0.250 171 T C 1.560 176.322 174.700 0.105 0.000 0.981 171 T CA -0.007 62.192 62.100 0.165 0.000 0.980 171 T CB 0.057 69.075 68.868 0.250 0.000 1.133 171 T HN 0.319 nan 8.240 nan 0.000 0.489 172 R N 1.535 122.027 120.500 -0.013 0.000 2.115 172 R HA -0.130 4.211 4.340 0.000 0.000 0.239 172 R C 2.735 178.950 176.300 -0.141 0.000 1.133 172 R CA 1.888 57.739 56.100 -0.414 0.000 0.935 172 R CB -0.319 29.678 30.300 -0.506 0.000 0.853 172 R HN 0.356 nan 8.270 nan 0.000 0.433 173 R N -0.146 120.336 120.500 -0.029 0.000 2.103 173 R HA -0.150 4.190 4.340 0.000 0.000 0.242 173 R C 2.325 178.694 176.300 0.115 0.000 1.142 173 R CA 2.115 58.246 56.100 0.052 0.000 0.960 173 R CB -0.514 29.817 30.300 0.052 0.000 0.858 173 R HN 0.220 nan 8.270 nan 0.000 0.439 174 S N 0.019 115.767 115.700 0.080 0.000 2.382 174 S HA -0.050 4.421 4.470 0.000 0.000 0.228 174 S C 1.954 176.598 174.600 0.073 0.000 1.027 174 S CA 0.938 59.186 58.200 0.080 0.000 0.991 174 S CB -0.071 63.171 63.200 0.069 0.000 0.823 174 S HN 0.316 nan 8.310 nan 0.000 0.469 175 I N 0.771 121.380 120.570 0.064 0.000 2.286 175 I HA -0.026 4.145 4.170 0.000 0.000 0.245 175 I C 2.054 178.189 176.117 0.031 0.000 1.104 175 I CA 0.951 62.276 61.300 0.042 0.000 1.397 175 I CB -1.503 36.539 38.000 0.071 0.000 1.072 175 I HN 0.371 nan 8.210 nan 0.000 0.417 176 F N 2.473 122.375 119.950 -0.079 0.000 2.069 176 F HA -0.241 4.286 4.527 0.000 0.000 0.298 176 F C 2.516 178.309 175.800 -0.012 0.000 1.113 176 F CA 1.938 59.901 58.000 -0.062 0.000 1.214 176 F CB -0.307 38.642 39.000 -0.086 0.000 0.978 176 F HN 0.108 nan 8.300 nan 0.000 0.474 177 E N -0.067 120.149 120.200 0.028 0.000 2.077 177 E HA -0.232 4.118 4.350 0.000 0.000 0.193 177 E C 1.975 178.522 176.600 -0.088 0.000 0.989 177 E CA 1.249 57.616 56.400 -0.055 0.000 0.800 177 E CB -0.331 29.421 29.700 0.086 0.000 0.746 177 E HN 0.493 nan 8.360 nan 0.000 0.452 178 N N 0.721 119.417 118.700 -0.007 0.000 2.188 178 N HA -0.100 4.640 4.740 0.000 0.000 0.184 178 N C 2.016 177.547 175.510 0.034 0.000 1.018 178 N CA 0.716 53.820 53.050 0.089 0.000 0.858 178 N CB -0.100 38.450 38.487 0.105 0.000 0.989 178 N HN 0.162 nan 8.380 nan 0.000 0.426 179 L N 0.491 121.650 121.223 -0.107 0.000 2.046 179 L HA -0.101 4.239 4.340 0.000 0.000 0.208 179 L C 2.363 179.068 176.870 -0.274 0.000 1.077 179 L CA 0.821 55.551 54.840 -0.184 0.000 0.747 179 L CB -0.246 41.688 42.059 -0.209 0.000 0.896 179 L HN 0.124 nan 8.230 nan 0.000 0.432 180 M N -0.301 119.098 119.600 -0.334 0.000 2.117 180 M HA -0.239 4.242 4.480 0.000 0.000 0.262 180 M C 2.239 178.487 176.300 -0.087 0.000 1.065 180 M CA 1.675 56.852 55.300 -0.205 0.000 1.114 180 M CB -0.939 31.449 32.600 -0.352 0.000 1.361 180 M HN 0.171 nan 8.290 nan 0.000 0.408 181 K N -0.491 119.819 120.400 -0.151 0.000 1.985 181 K HA -0.182 4.138 4.320 0.000 0.000 0.210 181 K C 1.834 178.218 176.600 -0.359 0.000 1.047 181 K CA 1.683 57.820 56.287 -0.251 0.000 0.932 181 K CB -0.147 32.143 32.500 -0.350 0.000 0.716 181 K HN 0.232 nan 8.250 nan 0.000 0.439 182 Y N -0.405 119.835 120.300 -0.099 0.000 2.519 182 Y HA 0.121 4.672 4.550 0.000 0.000 0.287 182 Y C 1.960 177.759 175.900 -0.168 0.000 1.128 182 Y CA 0.531 58.576 58.100 -0.092 0.000 1.282 182 Y CB 0.174 38.584 38.460 -0.082 0.000 1.027 182 Y HN 0.196 nan 8.280 nan 0.000 0.551 183 A N -0.900 121.769 122.820 -0.251 0.000 2.072 183 A HA 0.121 4.442 4.320 0.000 0.000 0.216 183 A C 0.520 177.743 177.584 -0.602 0.000 1.156 183 A CA 0.560 52.278 52.037 -0.532 0.000 0.701 183 A CB -0.544 17.916 19.000 -0.900 0.000 0.816 183 A HN 0.394 nan 8.150 nan 0.000 0.458 184 F N -0.231 119.708 119.950 -0.019 0.000 2.597 184 F HA 0.259 4.786 4.527 0.000 0.000 0.336 184 F C -1.555 174.227 175.800 -0.030 0.000 1.432 184 F CA -1.787 56.206 58.000 -0.011 0.000 1.120 184 F CB 1.215 40.197 39.000 -0.030 0.000 1.253 184 F HN 0.080 nan 8.300 nan 0.000 0.546 185 P HA -0.194 nan 4.420 nan 0.000 0.216 185 P C 1.688 179.022 177.300 0.057 0.000 1.153 185 P CA 1.410 64.536 63.100 0.042 0.000 0.858 185 P CB 0.349 32.099 31.700 0.083 0.000 0.789 186 V N 0.622 120.597 119.914 0.102 0.000 2.407 186 V HA -0.180 3.940 4.120 0.000 0.000 0.248 186 V C 2.612 178.734 176.094 0.046 0.000 1.055 186 V CA 2.337 64.681 62.300 0.074 0.000 1.049 186 V CB -1.651 30.233 31.823 0.103 0.000 0.662 186 V HN 0.170 nan 8.190 nan 0.000 0.455 187 S N 0.291 116.027 115.700 0.061 0.000 2.507 187 S HA -0.028 4.442 4.470 0.000 0.000 0.235 187 S C 1.220 175.825 174.600 0.007 0.000 0.988 187 S CA 0.660 58.873 58.200 0.022 0.000 0.944 187 S CB -0.268 62.935 63.200 0.006 0.000 0.762 187 S HN 0.648 nan 8.310 nan 0.000 0.526 188 N N 1.641 120.343 118.700 0.004 0.000 2.351 188 N HA 0.152 4.892 4.740 0.000 0.000 0.254 188 N C -0.021 175.467 175.510 -0.038 0.000 1.241 188 N CA -0.048 52.983 53.050 -0.031 0.000 0.883 188 N CB 0.010 38.453 38.487 -0.072 0.000 1.202 188 N HN 0.472 nan 8.380 nan 0.000 0.512 189 N N 0.597 119.284 118.700 -0.022 0.000 2.708 189 N HA -0.193 4.547 4.740 0.000 0.000 0.251 189 N C -0.959 174.532 175.510 -0.031 0.000 1.123 189 N CA 0.314 53.348 53.050 -0.026 0.000 0.739 189 N CB -0.731 37.739 38.487 -0.027 0.000 1.113 189 N HN 0.276 nan 8.380 nan 0.000 0.561 190 L N 0.253 121.460 121.223 -0.027 0.000 2.365 190 L HA 0.664 5.004 4.340 0.000 0.000 0.267 190 L C -1.924 174.954 176.870 0.013 0.000 1.033 190 L CA -1.747 53.084 54.840 -0.015 0.000 0.802 190 L CB 1.196 43.227 42.059 -0.046 0.000 1.267 190 L HN -0.025 nan 8.230 nan 0.000 0.457 191 P HA 0.278 nan 4.420 nan 0.000 0.290 191 P C -0.914 176.508 177.300 0.203 0.000 1.275 191 P CA -0.575 62.563 63.100 0.063 0.000 0.841 191 P CB 1.350 33.067 31.700 0.030 0.000 1.042 192 L N 2.586 123.991 121.223 0.304 0.000 2.461 192 L HA 0.047 4.387 4.340 0.000 0.000 0.272 192 L C 1.947 179.026 176.870 0.349 0.000 1.197 192 L CA -0.345 54.692 54.840 0.328 0.000 0.836 192 L CB -0.178 42.077 42.059 0.327 0.000 1.105 192 L HN 0.367 nan 8.230 nan 0.000 0.477 193 F N 2.430 122.473 119.950 0.156 0.000 2.236 193 F HA -0.284 4.243 4.527 0.000 0.000 0.302 193 F C 2.121 177.928 175.800 0.012 0.000 1.073 193 F CA 1.434 59.495 58.000 0.102 0.000 1.336 193 F CB -0.102 38.968 39.000 0.116 0.000 1.040 193 F HN 0.621 nan 8.300 nan 0.000 0.507 194 A N -0.376 122.379 122.820 -0.108 0.000 1.986 194 A HA -0.224 4.096 4.320 0.000 0.000 0.220 194 A C 1.925 179.242 177.584 -0.445 0.000 1.171 194 A CA 1.818 53.647 52.037 -0.348 0.000 0.640 194 A CB -1.451 17.305 19.000 -0.407 0.000 0.811 194 A HN 0.424 nan 8.150 nan 0.000 0.451 195 F N -0.356 119.517 119.950 -0.129 0.000 2.780 195 F HA 0.074 4.601 4.527 0.000 0.000 0.299 195 F C 2.139 177.838 175.800 -0.169 0.000 1.146 195 F CA 0.763 58.699 58.000 -0.108 0.000 1.428 195 F CB 0.264 39.232 39.000 -0.054 0.000 1.115 195 F HN 0.191 nan 8.300 nan 0.000 0.583 196 E N -1.019 119.062 120.200 -0.199 0.000 2.340 196 E HA -0.055 4.295 4.350 0.000 0.000 0.198 196 E C 0.007 176.343 176.600 -0.441 0.000 0.961 196 E CA 0.040 56.268 56.400 -0.286 0.000 0.905 196 E CB -0.319 29.209 29.700 -0.287 0.000 0.884 196 E HN 0.253 nan 8.360 nan 0.000 0.491 197 Y N 3.121 122.884 120.300 -0.895 0.000 2.745 197 Y HA -0.088 4.462 4.550 0.000 0.000 0.335 197 Y C 0.891 176.586 175.900 -0.341 0.000 1.212 197 Y CA 0.365 58.034 58.100 -0.718 0.000 1.535 197 Y CB 0.163 38.193 38.460 -0.716 0.000 1.220 197 Y HN -0.205 nan 8.280 nan 0.000 0.531 198 K N 3.604 123.761 120.400 -0.404 0.000 2.358 198 K HA 0.032 4.352 4.320 0.000 0.000 0.200 198 K C 0.219 176.534 176.600 -0.474 0.000 1.030 198 K CA -0.149 55.923 56.287 -0.359 0.000 1.097 198 K CB 0.460 32.843 32.500 -0.196 0.000 0.862 198 K HN 0.609 nan 8.250 nan 0.000 0.534 199 E N 1.341 121.034 120.200 -0.846 0.000 2.459 199 E HA -0.026 4.324 4.350 0.000 0.000 0.264 199 E C -0.933 175.342 176.600 -0.542 0.000 1.055 199 E CA 0.186 56.143 56.400 -0.737 0.000 0.957 199 E CB 0.600 29.722 29.700 -0.963 0.000 0.952 199 E HN -0.184 nan 8.360 nan 0.000 0.448 200 V N 4.484 124.094 119.914 -0.506 0.000 2.638 200 V HA 0.449 4.570 4.120 0.000 0.000 0.306 200 V C -0.827 175.020 176.094 -0.412 0.000 1.052 200 V CA -0.664 61.460 62.300 -0.293 0.000 0.885 200 V CB 0.948 32.671 31.823 -0.168 0.000 0.999 200 V HN 0.557 nan 8.190 nan 0.000 0.424 201 F N 3.660 123.620 119.950 0.016 0.000 2.556 201 F HA 0.608 5.135 4.527 0.000 0.000 0.327 201 F C -1.258 174.572 175.800 0.050 0.000 1.059 201 F CA -1.885 56.150 58.000 0.058 0.000 0.953 201 F CB 1.345 40.405 39.000 0.099 0.000 1.227 201 F HN 0.323 nan 8.300 nan 0.000 0.478 202 P HA -0.113 nan 4.420 nan 0.000 0.210 202 P C -0.245 177.145 177.300 0.149 0.000 1.191 202 P CA 0.979 64.172 63.100 0.155 0.000 0.917 202 P CB 0.107 31.890 31.700 0.137 0.000 0.778 203 E N 0.119 120.410 120.200 0.151 0.000 2.392 203 E HA 0.114 4.464 4.350 0.000 0.000 0.264 203 E C -0.095 176.568 176.600 0.105 0.000 1.024 203 E CA -0.050 56.413 56.400 0.105 0.000 0.903 203 E CB -0.179 29.564 29.700 0.071 0.000 0.963 203 E HN -0.083 nan 8.360 nan 0.000 0.432 204 N N 2.415 121.170 118.700 0.091 0.000 2.626 204 N HA 0.261 5.001 4.740 0.000 0.000 0.242 204 N C 0.695 176.242 175.510 0.062 0.000 1.005 204 N CA 0.058 53.167 53.050 0.099 0.000 0.905 204 N CB 1.017 39.592 38.487 0.145 0.000 1.128 204 N HN 0.518 nan 8.380 nan 0.000 0.512 205 G N 1.319 110.090 108.800 -0.049 0.000 2.517 205 G HA2 -0.268 3.692 3.960 0.000 0.000 0.222 205 G HA3 -0.268 3.692 3.960 0.000 0.000 0.222 205 G C 0.829 175.704 174.900 -0.043 0.000 1.109 205 G CA 0.517 45.575 45.100 -0.070 0.000 0.746 205 G HN 0.722 nan 8.290 nan 0.000 0.576 206 W N 0.294 121.648 121.300 0.089 0.000 2.595 206 W HA 0.174 4.834 4.660 0.000 0.000 0.257 206 W C 1.970 178.541 176.519 0.087 0.000 1.267 206 W CA 0.295 57.688 57.345 0.080 0.000 1.300 206 W CB 0.380 29.862 29.460 0.036 0.000 1.120 206 W HN -0.003 nan 8.180 nan 0.000 0.618 207 K N 0.149 120.705 120.400 0.260 0.000 2.374 207 K HA 0.076 4.396 4.320 0.000 0.000 0.196 207 K C 1.562 178.241 176.600 0.132 0.000 1.023 207 K CA 0.116 56.506 56.287 0.172 0.000 1.103 207 K CB -0.200 32.378 32.500 0.130 0.000 0.848 207 K HN 0.225 nan 8.250 nan 0.000 0.528 208 L N 0.227 121.536 121.223 0.143 0.000 2.056 208 L HA -0.060 4.280 4.340 0.000 0.000 0.207 208 L C 0.481 177.447 176.870 0.160 0.000 1.078 208 L CA 1.498 56.401 54.840 0.105 0.000 0.749 208 L CB -0.260 41.817 42.059 0.030 0.000 0.901 208 L HN 0.112 nan 8.230 nan 0.000 0.433 209 Y N 0.844 121.179 120.300 0.058 0.000 2.335 209 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 209 Y C -0.847 175.088 175.900 0.058 0.000 0.987 209 Y CA -1.710 56.424 58.100 0.056 0.000 1.140 209 Y CB 0.440 38.935 38.460 0.058 0.000 1.173 209 Y HN 0.102 nan 8.280 nan 0.000 0.486 210 D N 9.057 129.157 120.400 -0.500 0.000 2.454 210 D HA 0.289 4.929 4.640 0.000 0.000 0.247 210 D C -2.246 173.625 176.300 -0.716 0.000 1.129 210 D CA -2.209 51.484 54.000 -0.512 0.000 0.877 210 D CB 2.254 42.937 40.800 -0.194 0.000 1.082 210 D HN 0.320 nan 8.370 nan 0.000 0.537 211 P HA -0.210 nan 4.420 nan 0.000 0.212 211 P C 1.710 178.809 177.300 -0.336 0.000 1.174 211 P CA 0.582 63.305 63.100 -0.628 0.000 0.934 211 P CB 0.266 31.790 31.700 -0.294 0.000 0.791 212 L N -1.357 119.812 121.223 -0.090 0.000 2.089 212 L HA -0.204 4.136 4.340 0.000 0.000 0.213 212 L C 2.273 179.165 176.870 0.037 0.000 1.079 212 L CA 1.855 56.738 54.840 0.071 0.000 0.758 212 L CB -1.286 40.796 42.059 0.037 0.000 0.891 212 L HN -0.062 nan 8.230 nan 0.000 0.433 213 L N -1.357 119.830 121.223 -0.061 0.000 2.131 213 L HA -0.116 4.224 4.340 0.000 0.000 0.206 213 L C 2.469 179.311 176.870 -0.046 0.000 1.087 213 L CA 0.973 55.787 54.840 -0.044 0.000 0.767 213 L CB -0.550 41.475 42.059 -0.057 0.000 0.917 213 L HN 0.283 nan 8.230 nan 0.000 0.441 214 E N 0.421 120.562 120.200 -0.098 0.000 2.085 214 E HA -0.254 4.097 4.350 0.000 0.000 0.194 214 E C 2.032 178.638 176.600 0.009 0.000 0.994 214 E CA 1.784 58.167 56.400 -0.028 0.000 0.801 214 E CB -0.454 29.284 29.700 0.062 0.000 0.743 214 E HN 0.508 nan 8.360 nan 0.000 0.453 215 Y N -0.056 120.281 120.300 0.062 0.000 2.242 215 Y HA -0.098 4.453 4.550 0.000 0.000 0.291 215 Y C 2.676 178.566 175.900 -0.016 0.000 1.137 215 Y CA 1.108 59.227 58.100 0.032 0.000 1.181 215 Y CB -0.149 38.335 38.460 0.040 0.000 0.989 215 Y HN 0.040 nan 8.280 nan 0.000 0.527 216 R N 1.156 121.735 120.500 0.132 0.000 2.105 216 R HA -0.208 4.132 4.340 0.000 0.000 0.239 216 R C 2.408 178.704 176.300 -0.008 0.000 1.135 216 R CA 1.543 57.672 56.100 0.047 0.000 0.967 216 R CB -0.269 30.044 30.300 0.021 0.000 0.861 216 R HN 0.235 nan 8.270 nan 0.000 0.442 217 R N 0.317 120.792 120.500 -0.041 0.000 2.120 217 R HA -0.128 4.212 4.340 0.000 0.000 0.234 217 R C 1.655 177.890 176.300 -0.109 0.000 1.123 217 R CA 1.728 57.757 56.100 -0.118 0.000 0.975 217 R CB 0.008 30.166 30.300 -0.236 0.000 0.866 217 R HN 0.410 nan 8.270 nan 0.000 0.446 218 Q N -1.025 118.741 119.800 -0.057 0.000 2.451 218 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 218 Q C 0.376 176.305 176.000 -0.118 0.000 0.947 218 Q CA 0.544 56.280 55.803 -0.111 0.000 0.937 218 Q CB 0.842 29.538 28.738 -0.070 0.000 1.025 218 Q HN 0.644 nan 8.270 nan 0.000 0.511 219 G N 1.121 109.887 108.800 -0.058 0.000 2.165 219 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 219 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 219 G C -0.227 174.661 174.900 -0.020 0.000 1.035 219 G CA -0.325 44.748 45.100 -0.046 0.000 0.744 219 G HN 0.179 nan 8.290 nan 0.000 0.501 220 I N 1.173 121.748 120.570 0.009 0.000 2.474 220 I HA 0.469 4.639 4.170 0.000 0.000 0.294 220 I C -1.686 174.455 176.117 0.040 0.000 1.005 220 I CA -2.758 58.548 61.300 0.010 0.000 1.113 220 I CB 1.565 39.533 38.000 -0.053 0.000 1.289 220 I HN -0.035 nan 8.210 nan 0.000 0.436 221 P HA 0.316 nan 4.420 nan 0.000 0.277 221 P C -1.167 176.160 177.300 0.045 0.000 1.271 221 P CA -0.154 62.968 63.100 0.036 0.000 0.795 221 P CB 1.351 33.071 31.700 0.034 0.000 1.101 222 N N -1.833 116.910 118.700 0.072 0.000 3.506 222 N HA 0.126 4.866 4.740 0.000 0.000 0.331 222 N C 0.542 176.079 175.510 0.045 0.000 1.631 222 N CA -0.616 52.468 53.050 0.056 0.000 0.786 222 N CB -0.138 38.389 38.487 0.066 0.000 2.023 222 N HN 0.239 nan 8.380 nan 0.000 0.621 223 E N -0.573 119.643 120.200 0.026 0.000 2.274 223 E HA 0.050 4.400 4.350 0.000 0.000 0.194 223 E C 0.472 177.045 176.600 -0.044 0.000 0.996 223 E CA 1.092 57.488 56.400 -0.007 0.000 0.840 223 E CB -0.041 29.653 29.700 -0.011 0.000 0.772 223 E HN 0.499 nan 8.360 nan 0.000 0.491 224 S N -0.526 115.154 115.700 -0.033 0.000 2.497 224 S HA 0.072 4.542 4.470 0.000 0.000 0.221 224 S C -0.243 174.097 174.600 -0.434 0.000 1.037 224 S CA 0.010 58.087 58.200 -0.204 0.000 0.920 224 S CB 0.280 63.394 63.200 -0.143 0.000 0.800 224 S HN 0.199 nan 8.310 nan 0.000 0.505 225 W N 2.807 124.076 121.300 -0.052 0.000 2.739 225 W HA 0.572 5.232 4.660 0.000 0.000 0.331 225 W C -0.032 176.449 176.519 -0.064 0.000 1.049 225 W CA -0.988 56.321 57.345 -0.061 0.000 1.234 225 W CB 1.010 30.428 29.460 -0.070 0.000 1.404 225 W HN -0.016 nan 8.180 nan 0.000 0.477 226 R N 1.998 122.583 120.500 0.141 0.000 2.873 226 R HA 0.867 5.208 4.340 0.000 0.000 0.264 226 R C -1.097 175.242 176.300 0.066 0.000 1.026 226 R CA -0.829 55.314 56.100 0.071 0.000 1.002 226 R CB 1.601 31.917 30.300 0.027 0.000 1.174 226 R HN 0.516 nan 8.270 nan 0.000 0.488 227 I N 1.243 121.831 120.570 0.030 0.000 2.392 227 I HA 0.262 4.432 4.170 0.000 0.000 0.295 227 I C 0.113 176.255 176.117 0.042 0.000 0.985 227 I CA -0.668 60.643 61.300 0.018 0.000 1.221 227 I CB 2.018 40.025 38.000 0.010 0.000 1.366 227 I HN 0.713 nan 8.210 nan 0.000 0.467 228 T N 4.362 118.952 114.554 0.059 0.000 2.950 228 T HA 0.403 4.753 4.350 0.000 0.000 0.288 228 T C 0.399 175.128 174.700 0.048 0.000 1.035 228 T CA -0.501 61.634 62.100 0.059 0.000 1.028 228 T CB 1.274 70.193 68.868 0.084 0.000 1.109 228 T HN 0.647 nan 8.240 nan 0.000 0.514 229 K N 2.081 122.501 120.400 0.032 0.000 2.447 229 K HA 0.204 4.524 4.320 0.000 0.000 0.205 229 K C 1.416 178.016 176.600 0.002 0.000 1.059 229 K CA -0.170 56.123 56.287 0.010 0.000 1.065 229 K CB 0.260 32.761 32.500 0.003 0.000 0.885 229 K HN 0.440 nan 8.250 nan 0.000 0.545 230 I N 2.163 122.748 120.570 0.025 0.000 2.381 230 I HA -0.286 3.885 4.170 0.000 0.000 0.255 230 I C 1.029 177.153 176.117 0.012 0.000 1.140 230 I CA 1.706 63.023 61.300 0.027 0.000 1.404 230 I CB -0.111 37.921 38.000 0.052 0.000 1.075 230 I HN 0.111 nan 8.210 nan 0.000 0.433 231 N N -0.119 118.582 118.700 0.000 0.000 2.234 231 N HA 0.017 4.757 4.740 0.000 0.000 0.227 231 N C 1.411 176.796 175.510 -0.209 0.000 1.151 231 N CA 0.067 53.094 53.050 -0.038 0.000 0.865 231 N CB -0.136 38.381 38.487 0.049 0.000 1.066 231 N HN 0.346 nan 8.380 nan 0.000 0.515 232 E N 0.007 120.101 120.200 -0.176 0.000 2.267 232 E HA -0.096 4.254 4.350 0.000 0.000 0.197 232 E C 0.706 177.083 176.600 -0.371 0.000 0.998 232 E CA 0.927 57.178 56.400 -0.249 0.000 0.830 232 E CB 0.212 29.845 29.700 -0.113 0.000 0.751 232 E HN 0.321 nan 8.360 nan 0.000 0.491 233 R N -1.071 119.273 120.500 -0.260 0.000 2.577 233 R HA 0.110 4.450 4.340 0.000 0.000 0.344 233 R C -0.583 175.716 176.300 -0.002 0.000 1.037 233 R CA -0.096 55.930 56.100 -0.124 0.000 1.102 233 R CB 0.330 30.626 30.300 -0.005 0.000 1.313 233 R HN 0.195 nan 8.270 nan 0.000 0.561 234 Y N -0.549 119.788 120.300 0.061 0.000 4.079 234 Y HA -0.349 4.201 4.550 0.000 0.000 0.223 234 Y C 0.993 176.928 175.900 0.058 0.000 1.155 234 Y CA 0.695 58.838 58.100 0.071 0.000 1.805 234 Y CB -1.934 36.568 38.460 0.070 0.000 1.571 234 Y HN 0.330 nan 8.280 nan 0.000 0.654 235 E N -0.292 119.973 120.200 0.108 0.000 2.158 235 E HA -0.116 4.234 4.350 0.000 0.000 0.191 235 E C 2.030 178.671 176.600 0.068 0.000 0.982 235 E CA 0.982 57.432 56.400 0.084 0.000 0.823 235 E CB -0.051 29.680 29.700 0.052 0.000 0.766 235 E HN 0.485 nan 8.360 nan 0.000 0.468 236 L N 0.281 121.542 121.223 0.063 0.000 2.005 236 L HA -0.019 4.322 4.340 0.000 0.000 0.207 236 L C 0.710 177.599 176.870 0.032 0.000 1.072 236 L CA 1.398 56.267 54.840 0.048 0.000 0.744 236 L CB 0.295 42.391 42.059 0.061 0.000 0.895 236 L HN 0.158 nan 8.230 nan 0.000 0.433 237 C N 0.526 119.867 119.300 0.068 0.000 2.705 237 C HA 0.350 4.810 4.460 0.000 0.000 0.369 237 C C 0.665 175.763 174.990 0.179 0.000 1.069 237 C CA -0.439 58.598 59.018 0.032 0.000 1.260 237 C CB 0.146 27.774 27.740 -0.188 0.000 1.764 237 C HN 0.667 nan 8.230 nan 0.000 0.469 238 D N 2.777 123.279 120.400 0.169 0.000 2.363 238 D HA -0.056 4.584 4.640 0.000 0.000 0.226 238 D C 1.236 177.646 176.300 0.184 0.000 1.020 238 D CA 1.208 55.332 54.000 0.206 0.000 0.892 238 D CB -0.190 40.685 40.800 0.124 0.000 0.900 238 D HN 0.709 nan 8.370 nan 0.000 0.531 239 T N -4.066 110.636 114.554 0.248 0.000 3.129 239 T HA 0.164 4.514 4.350 0.000 0.000 0.267 239 T C -0.052 174.941 174.700 0.488 0.000 1.018 239 T CA -0.607 61.685 62.100 0.320 0.000 0.903 239 T CB -0.273 68.859 68.868 0.440 0.000 1.067 239 T HN -0.114 nan 8.240 nan 0.000 0.549 240 Y N 2.232 122.658 120.300 0.210 0.000 2.602 240 Y HA 0.616 5.166 4.550 0.000 0.000 0.330 240 Y C -2.398 173.589 175.900 0.145 0.000 1.114 240 Y CA -3.043 55.138 58.100 0.136 0.000 1.182 240 Y CB 1.568 40.112 38.460 0.140 0.000 1.305 240 Y HN -0.044 nan 8.280 nan 0.000 0.502 241 P HA 0.166 nan 4.420 nan 0.000 0.276 241 P C -0.383 176.969 177.300 0.087 0.000 1.252 241 P CA 0.111 63.233 63.100 0.037 0.000 0.802 241 P CB 1.245 32.803 31.700 -0.236 0.000 1.035 242 A N 2.112 124.956 122.820 0.040 0.000 1.877 242 A HA -0.051 4.269 4.320 0.000 0.000 0.216 242 A C 1.332 178.880 177.584 -0.061 0.000 1.186 242 A CA 1.251 53.177 52.037 -0.184 0.000 0.620 242 A CB -1.025 17.873 19.000 -0.169 0.000 0.822 242 A HN 0.513 nan 8.150 nan 0.000 0.443 243 L N 0.341 121.581 121.223 0.027 0.000 2.307 243 L HA 0.536 4.877 4.340 0.000 0.000 0.282 243 L C -0.871 176.081 176.870 0.137 0.000 1.051 243 L CA -0.328 54.568 54.840 0.093 0.000 0.804 243 L CB 1.395 43.549 42.059 0.159 0.000 1.197 243 L HN 0.236 nan 8.230 nan 0.000 0.431 244 L N 3.576 124.873 121.223 0.123 0.000 2.408 244 L HA 0.578 4.918 4.340 0.000 0.000 0.268 244 L C -0.811 176.115 176.870 0.092 0.000 0.986 244 L CA -0.877 54.049 54.840 0.144 0.000 0.820 244 L CB 2.571 44.745 42.059 0.192 0.000 1.303 244 L HN 0.209 nan 8.230 nan 0.000 0.411 245 V N 3.402 123.346 119.914 0.050 0.000 2.370 245 V HA 0.579 4.699 4.120 0.000 0.000 0.283 245 V C 0.054 176.331 176.094 0.305 0.000 1.023 245 V CA -0.530 61.786 62.300 0.028 0.000 0.857 245 V CB 1.683 33.335 31.823 -0.285 0.000 0.985 245 V HN 0.549 nan 8.190 nan 0.000 0.443 246 V N 3.257 123.398 119.914 0.379 0.000 3.158 246 V HA 0.755 4.876 4.120 0.000 0.000 0.311 246 V C -2.934 173.258 176.094 0.164 0.000 1.181 246 V CA -3.235 59.333 62.300 0.447 0.000 1.054 246 V CB 2.074 34.123 31.823 0.377 0.000 1.085 246 V HN 0.582 nan 8.190 nan 0.000 0.446 247 P HA 0.187 nan 4.420 nan 0.000 0.263 247 P C 0.800 177.874 177.300 -0.377 0.000 1.195 247 P CA 0.878 63.528 63.100 -0.749 0.000 0.762 247 P CB 0.860 32.085 31.700 -0.791 0.000 0.799 248 A N 4.734 127.336 122.820 -0.363 0.000 1.958 248 A HA -0.262 4.058 4.320 0.000 0.000 0.221 248 A C 1.555 179.049 177.584 -0.151 0.000 1.178 248 A CA 2.423 54.349 52.037 -0.184 0.000 0.642 248 A CB -1.381 17.520 19.000 -0.165 0.000 0.816 248 A HN 0.741 nan 8.150 nan 0.000 0.453 249 N N -0.914 117.669 118.700 -0.196 0.000 2.370 249 N HA 0.125 4.865 4.740 0.000 0.000 0.198 249 N C -0.244 175.196 175.510 -0.116 0.000 1.156 249 N CA 0.041 53.007 53.050 -0.141 0.000 0.839 249 N CB 0.071 38.470 38.487 -0.147 0.000 0.989 249 N HN 0.299 nan 8.380 nan 0.000 0.468 250 I N 2.098 122.599 120.570 -0.115 0.000 2.328 250 I HA 0.357 4.527 4.170 0.000 0.000 0.287 250 I C -2.098 174.027 176.117 0.012 0.000 1.012 250 I CA -2.564 58.707 61.300 -0.048 0.000 1.195 250 I CB 0.867 38.837 38.000 -0.049 0.000 1.350 250 I HN 0.046 nan 8.210 nan 0.000 0.464 251 P HA 0.165 nan 4.420 nan 0.000 0.274 251 P C 0.005 177.338 177.300 0.055 0.000 1.256 251 P CA -0.166 62.951 63.100 0.028 0.000 0.795 251 P CB 1.613 33.323 31.700 0.016 0.000 1.038 252 D N 0.268 120.697 120.400 0.048 0.000 2.117 252 D HA -0.121 4.520 4.640 0.000 0.000 0.198 252 D C 1.736 178.067 176.300 0.051 0.000 0.982 252 D CA 1.425 55.459 54.000 0.056 0.000 0.828 252 D CB -0.271 40.555 40.800 0.043 0.000 0.967 252 D HN 0.534 nan 8.370 nan 0.000 0.464 253 E N 0.360 120.582 120.200 0.037 0.000 2.209 253 E HA -0.209 4.141 4.350 0.000 0.000 0.196 253 E C 1.745 178.368 176.600 0.037 0.000 0.993 253 E CA 0.741 57.159 56.400 0.030 0.000 0.819 253 E CB 0.101 29.813 29.700 0.020 0.000 0.745 253 E HN 0.201 nan 8.360 nan 0.000 0.477 254 E N 0.897 121.128 120.200 0.051 0.000 2.028 254 E HA -0.116 4.234 4.350 0.000 0.000 0.190 254 E C 1.977 178.628 176.600 0.084 0.000 0.984 254 E CA 0.762 57.204 56.400 0.069 0.000 0.800 254 E CB -0.127 29.628 29.700 0.092 0.000 0.758 254 E HN 0.159 nan 8.360 nan 0.000 0.448 255 L N 0.514 121.799 121.223 0.103 0.000 2.043 255 L HA -0.262 4.078 4.340 0.000 0.000 0.212 255 L C 2.427 179.319 176.870 0.036 0.000 1.075 255 L CA 1.649 56.539 54.840 0.083 0.000 0.752 255 L CB -0.559 41.566 42.059 0.110 0.000 0.891 255 L HN 0.130 nan 8.230 nan 0.000 0.432 256 K N -0.556 119.868 120.400 0.040 0.000 2.103 256 K HA -0.146 4.175 4.320 0.000 0.000 0.207 256 K C 2.315 178.928 176.600 0.022 0.000 1.048 256 K CA 0.945 57.248 56.287 0.027 0.000 0.930 256 K CB -0.089 32.428 32.500 0.027 0.000 0.716 256 K HN 0.217 nan 8.250 nan 0.000 0.444 257 R N 0.529 121.044 120.500 0.026 0.000 2.073 257 R HA -0.044 4.296 4.340 0.000 0.000 0.229 257 R C 2.328 178.648 176.300 0.033 0.000 1.120 257 R CA 0.879 56.993 56.100 0.023 0.000 0.967 257 R CB -0.802 29.507 30.300 0.015 0.000 0.862 257 R HN 0.059 nan 8.270 nan 0.000 0.436 258 V N 1.428 121.357 119.914 0.025 0.000 2.358 258 V HA -0.171 3.949 4.120 0.000 0.000 0.246 258 V C 2.471 178.578 176.094 0.022 0.000 1.047 258 V CA 1.681 63.996 62.300 0.024 0.000 1.035 258 V CB -0.849 30.920 31.823 -0.090 0.000 0.658 258 V HN 0.299 nan 8.190 nan 0.000 0.452 259 A N -0.387 122.424 122.820 -0.015 0.000 2.084 259 A HA -0.207 4.113 4.320 0.000 0.000 0.221 259 A C 2.392 179.968 177.584 -0.014 0.000 1.161 259 A CA 2.165 54.180 52.037 -0.036 0.000 0.653 259 A CB -0.480 18.502 19.000 -0.030 0.000 0.802 259 A HN 0.539 nan 8.150 nan 0.000 0.457 260 S N -1.930 113.790 115.700 0.033 0.000 2.446 260 S HA 0.062 4.532 4.470 0.000 0.000 0.225 260 S C 1.412 176.077 174.600 0.108 0.000 1.016 260 S CA 0.706 58.937 58.200 0.051 0.000 0.943 260 S CB -0.277 62.957 63.200 0.057 0.000 0.786 260 S HN 0.651 nan 8.310 nan 0.000 0.508 261 F N 2.344 122.263 119.950 -0.052 0.000 2.530 261 F HA 0.302 4.829 4.527 0.000 0.000 0.292 261 F C 0.693 176.449 175.800 -0.072 0.000 1.109 261 F CA 0.191 58.162 58.000 -0.048 0.000 1.450 261 F CB 0.239 39.223 39.000 -0.026 0.000 1.114 261 F HN -0.150 nan 8.300 nan 0.000 0.560 262 R N 1.044 121.476 120.500 -0.114 0.000 2.254 262 R HA 0.155 4.495 4.340 0.000 0.000 0.318 262 R C 0.242 176.407 176.300 -0.226 0.000 1.031 262 R CA -0.311 55.647 56.100 -0.236 0.000 0.905 262 R CB 1.071 31.271 30.300 -0.167 0.000 1.050 262 R HN 0.037 nan 8.270 nan 0.000 0.456 263 S N 2.220 117.759 115.700 -0.268 0.000 2.593 263 S HA -0.098 4.372 4.470 0.000 0.000 0.300 263 S C 0.579 175.041 174.600 -0.230 0.000 1.267 263 S CA 0.382 58.442 58.200 -0.234 0.000 1.065 263 S CB 0.063 63.111 63.200 -0.254 0.000 0.807 263 S HN 0.678 nan 8.310 nan 0.000 0.499 264 R N 2.670 123.065 120.500 -0.175 0.000 3.946 264 R HA -0.214 4.127 4.340 0.000 0.000 0.329 264 R C 1.145 177.350 176.300 -0.159 0.000 1.209 264 R CA 0.772 56.786 56.100 -0.144 0.000 0.909 264 R CB -2.341 27.845 30.300 -0.191 0.000 1.355 264 R HN 1.437 nan 8.270 nan 0.000 0.539 265 G N 0.361 109.060 108.800 -0.168 0.000 2.168 265 G HA2 -0.395 3.565 3.960 0.000 0.000 0.257 265 G HA3 -0.395 3.565 3.960 0.000 0.000 0.257 265 G C 0.143 174.841 174.900 -0.336 0.000 0.997 265 G CA 0.580 45.571 45.100 -0.183 0.000 0.708 265 G HN 0.439 nan 8.290 nan 0.000 0.520 266 R N 0.740 121.000 120.500 -0.399 0.000 3.268 266 R HA 0.381 4.721 4.340 0.000 0.000 0.217 266 R C 1.556 177.710 176.300 -0.244 0.000 1.568 266 R CA -0.003 55.728 56.100 -0.615 0.000 1.322 266 R CB -0.259 29.828 30.300 -0.356 0.000 1.280 266 R HN 0.717 nan 8.270 nan 0.000 0.667 267 I N -1.186 119.278 120.570 -0.177 0.000 3.004 267 I HA 0.322 4.492 4.170 0.000 0.000 0.287 267 I C -2.190 174.007 176.117 0.134 0.000 1.144 267 I CA -2.685 58.579 61.300 -0.060 0.000 1.353 267 I CB 0.225 38.147 38.000 -0.129 0.000 1.417 267 I HN 0.093 nan 8.210 nan 0.000 0.602 268 P HA 0.166 nan 4.420 nan 0.000 0.271 268 P C -0.850 176.681 177.300 0.385 0.000 1.226 268 P CA -0.045 63.196 63.100 0.234 0.000 0.765 268 P CB 0.859 32.736 31.700 0.295 0.000 0.835 269 V N 1.730 121.872 119.914 0.382 0.000 2.971 269 V HA 0.482 4.603 4.120 0.000 0.000 0.309 269 V C -0.557 175.679 176.094 0.236 0.000 1.130 269 V CA -1.522 61.008 62.300 0.385 0.000 0.964 269 V CB 1.861 33.923 31.823 0.399 0.000 1.029 269 V HN 0.232 nan 8.190 nan 0.000 0.427 270 L N 2.985 124.290 121.223 0.136 0.000 2.499 270 L HA 0.407 4.747 4.340 0.000 0.000 0.273 270 L C 1.071 177.984 176.870 0.070 0.000 1.195 270 L CA 1.361 56.148 54.840 -0.089 0.000 0.882 270 L CB 1.187 42.983 42.059 -0.440 0.000 1.133 270 L HN 0.927 nan 8.230 nan 0.000 0.483 271 S N 3.061 118.784 115.700 0.039 0.000 2.641 271 S HA 0.214 4.684 4.470 0.000 0.000 0.239 271 S C -0.705 174.068 174.600 0.289 0.000 1.081 271 S CA 0.010 58.273 58.200 0.106 0.000 0.904 271 S CB 0.169 63.335 63.200 -0.056 0.000 0.803 271 S HN 0.697 nan 8.310 nan 0.000 0.510 272 W N 0.338 121.635 121.300 -0.006 0.000 3.213 272 W HA 0.676 5.337 4.660 0.000 0.000 0.318 272 W C -2.169 174.327 176.519 -0.040 0.000 1.248 272 W CA -0.743 56.628 57.345 0.044 0.000 1.187 272 W CB 1.035 30.563 29.460 0.113 0.000 1.403 272 W HN -0.005 nan 8.180 nan 0.000 0.556 273 I N 3.995 124.095 120.570 -0.783 0.000 2.582 273 I HA 0.294 4.464 4.170 0.000 0.000 0.292 273 I C -0.818 174.509 176.117 -1.317 0.000 1.066 273 I CA -1.001 59.861 61.300 -0.730 0.000 1.053 273 I CB 1.552 39.234 38.000 -0.530 0.000 1.241 273 I HN 0.582 nan 8.210 nan 0.000 0.421 274 H N 8.938 127.530 119.070 -0.797 0.000 2.886 274 H HA 0.218 4.774 4.556 0.000 0.000 0.329 274 H C -1.731 173.360 175.328 -0.396 0.000 1.044 274 H CA -0.873 54.819 56.048 -0.593 0.000 1.456 274 H CB 1.069 30.803 29.762 -0.046 0.000 1.464 274 H HN 0.321 nan 8.280 nan 0.000 0.573 275 P HA -0.203 nan 4.420 nan 0.000 0.218 275 P C 0.824 177.989 177.300 -0.225 0.000 1.148 275 P CA 1.529 64.368 63.100 -0.434 0.000 0.822 275 P CB 0.521 32.004 31.700 -0.361 0.000 0.784 276 E N -0.173 119.947 120.200 -0.132 0.000 2.134 276 E HA -0.048 4.302 4.350 0.000 0.000 0.194 276 E C 2.224 178.942 176.600 0.197 0.000 0.937 276 E CA 0.719 57.182 56.400 0.105 0.000 0.874 276 E CB -0.032 29.766 29.700 0.165 0.000 0.853 276 E HN 0.135 nan 8.360 nan 0.000 0.471 277 S N -0.186 115.747 115.700 0.388 0.000 2.428 277 S HA -0.113 4.357 4.470 0.000 0.000 0.230 277 S C 0.856 175.536 174.600 0.134 0.000 1.014 277 S CA 0.932 59.235 58.200 0.172 0.000 0.957 277 S CB 0.174 63.396 63.200 0.037 0.000 0.784 277 S HN 0.336 nan 8.310 nan 0.000 0.499 278 Q N -1.129 118.760 119.800 0.149 0.000 2.360 278 Q HA -0.134 4.207 4.340 0.000 0.000 0.192 278 Q C 0.363 176.443 176.000 0.133 0.000 0.615 278 Q CA 0.927 56.793 55.803 0.105 0.000 1.355 278 Q CB -2.638 26.171 28.738 0.118 0.000 1.324 278 Q HN 0.891 nan 8.270 nan 0.000 0.885 279 A N 1.419 124.326 122.820 0.145 0.000 2.498 279 A HA 0.442 4.762 4.320 0.000 0.000 0.239 279 A C 0.895 178.574 177.584 0.158 0.000 1.068 279 A CA 1.115 53.250 52.037 0.162 0.000 0.766 279 A CB 0.223 19.309 19.000 0.143 0.000 1.003 279 A HN 0.423 nan 8.150 nan 0.000 0.497 280 T N -0.586 114.073 114.554 0.174 0.000 2.924 280 T HA 0.703 5.054 4.350 0.000 0.000 0.291 280 T C -0.412 174.390 174.700 0.170 0.000 1.045 280 T CA -0.568 61.591 62.100 0.098 0.000 1.015 280 T CB 1.126 69.965 68.868 -0.049 0.000 1.103 280 T HN 0.407 nan 8.240 nan 0.000 0.496 281 I N 2.870 123.535 120.570 0.159 0.000 2.354 281 I HA 0.360 4.530 4.170 0.000 0.000 0.286 281 I C 0.408 176.577 176.117 0.087 0.000 1.007 281 I CA -0.614 60.783 61.300 0.163 0.000 1.167 281 I CB 1.548 39.664 38.000 0.193 0.000 1.320 281 I HN 0.937 nan 8.210 nan 0.000 0.458 282 T N 3.695 118.319 114.554 0.118 0.000 2.918 282 T HA 0.769 5.119 4.350 0.000 0.000 0.286 282 T C -0.302 174.458 174.700 0.100 0.000 1.026 282 T CA -0.968 61.204 62.100 0.121 0.000 1.031 282 T CB 1.950 70.966 68.868 0.246 0.000 1.046 282 T HN 0.679 nan 8.240 nan 0.000 0.479 283 R N -0.250 120.288 120.500 0.065 0.000 2.854 283 R HA 0.927 5.267 4.340 0.000 0.000 0.271 283 R C -0.650 175.739 176.300 0.149 0.000 0.994 283 R CA -1.023 55.099 56.100 0.038 0.000 0.945 283 R CB 1.235 31.435 30.300 -0.166 0.000 1.194 283 R HN 1.145 nan 8.270 nan 0.000 0.476 284 C N -1.570 117.825 119.300 0.159 0.000 3.241 284 C HA 0.649 5.110 4.460 0.000 0.000 0.354 284 C C -0.367 174.674 174.990 0.084 0.000 1.462 284 C CA -0.385 58.734 59.018 0.168 0.000 1.169 284 C CB 0.985 28.793 27.740 0.114 0.000 1.618 284 C HN 1.145 nan 8.230 nan 0.000 0.429 285 S N 0.421 116.090 115.700 -0.052 0.000 2.768 285 S HA 0.669 5.139 4.470 0.000 0.000 0.300 285 S C -0.468 173.926 174.600 -0.343 0.000 1.122 285 S CA -0.351 57.753 58.200 -0.161 0.000 0.995 285 S CB 0.669 63.721 63.200 -0.247 0.000 1.195 285 S HN 1.304 nan 8.310 nan 0.000 0.547 286 Q N 0.431 120.023 119.800 -0.347 0.000 2.394 286 Q HA 0.411 4.751 4.340 0.000 0.000 0.248 286 Q C -2.536 173.180 176.000 -0.473 0.000 0.992 286 Q CA -1.694 53.823 55.803 -0.476 0.000 0.888 286 Q CB -0.291 28.325 28.738 -0.203 0.000 1.257 286 Q HN 0.390 nan 8.270 nan 0.000 0.462 287 P HA 0.083 nan 4.420 nan 0.000 0.286 287 P C -0.576 176.267 177.300 -0.762 0.000 1.269 287 P CA -0.323 62.338 63.100 -0.731 0.000 0.787 287 P CB 0.721 32.114 31.700 -0.512 0.000 0.920 288 M N 4.218 123.220 119.600 -0.997 0.000 3.254 288 M HA 0.029 4.509 4.480 0.000 0.000 0.257 288 M C 1.065 177.119 176.300 -0.410 0.000 1.490 288 M CA -0.161 54.808 55.300 -0.552 0.000 1.620 288 M CB -0.843 31.542 32.600 -0.357 0.000 1.157 288 M HN 0.141 nan 8.290 nan 0.000 0.541 289 V N 0.839 120.602 119.914 -0.251 0.000 2.500 289 V HA 0.198 4.319 4.120 0.000 0.000 0.243 289 V C 1.476 177.571 176.094 0.002 0.000 1.039 289 V CA 1.214 63.504 62.300 -0.016 0.000 1.053 289 V CB -0.827 30.965 31.823 -0.052 0.000 0.695 289 V HN 0.989 nan 8.190 nan 0.000 0.463 290 G N 0.005 108.781 108.800 -0.040 0.000 2.888 290 G HA2 -0.208 3.752 3.960 0.000 0.000 0.441 290 G HA3 -0.208 3.752 3.960 0.000 0.000 0.441 290 G C 0.529 175.425 174.900 -0.007 0.000 1.461 290 G CA -0.224 44.866 45.100 -0.016 0.000 0.897 290 G HN 0.250 nan 8.290 nan 0.000 0.547 291 V N 0.433 120.348 119.914 0.002 0.000 2.370 291 V HA -0.126 3.994 4.120 0.000 0.000 0.252 291 V C 1.877 177.976 176.094 0.007 0.000 1.068 291 V CA 2.608 64.912 62.300 0.007 0.000 1.061 291 V CB -0.605 31.224 31.823 0.009 0.000 0.656 291 V HN 0.828 nan 8.190 nan 0.000 0.455 292 S N 0.191 115.897 115.700 0.010 0.000 2.438 292 S HA 0.473 4.943 4.470 0.000 0.000 0.293 292 S C 0.954 175.566 174.600 0.019 0.000 1.141 292 S CA -0.081 58.127 58.200 0.013 0.000 1.080 292 S CB 1.340 64.548 63.200 0.014 0.000 0.978 292 S HN 0.537 nan 8.310 nan 0.000 0.479 293 G N 3.694 112.502 108.800 0.013 0.000 2.946 293 G HA2 -0.077 3.883 3.960 0.000 0.000 0.246 293 G HA3 -0.077 3.883 3.960 0.000 0.000 0.246 293 G C 0.383 175.309 174.900 0.042 0.000 0.822 293 G CA -0.205 44.907 45.100 0.021 0.000 1.943 293 G HN 0.715 nan 8.290 nan 0.000 0.580 294 K N 0.294 120.738 120.400 0.073 0.000 2.401 294 K HA 0.372 4.692 4.320 0.000 0.000 0.278 294 K C 0.273 176.941 176.600 0.114 0.000 1.018 294 K CA -0.112 56.225 56.287 0.084 0.000 0.981 294 K CB 1.266 33.838 32.500 0.119 0.000 0.933 294 K HN 0.220 nan 8.250 nan 0.000 0.477 295 R N 0.718 121.172 120.500 -0.076 0.000 2.960 295 R HA 0.388 4.728 4.340 0.000 0.000 0.249 295 R C -0.894 175.006 176.300 -0.666 0.000 1.192 295 R CA -1.132 54.773 56.100 -0.325 0.000 1.035 295 R CB 2.073 32.231 30.300 -0.236 0.000 1.234 295 R HN 0.711 nan 8.270 nan 0.000 0.493 296 S N 0.189 115.362 115.700 -0.879 0.000 2.776 296 S HA 0.119 4.589 4.470 0.000 0.000 0.284 296 S C 0.451 174.811 174.600 -0.399 0.000 1.160 296 S CA -0.696 57.080 58.200 -0.707 0.000 1.051 296 S CB 1.186 63.764 63.200 -1.037 0.000 1.037 296 S HN 0.729 nan 8.310 nan 0.000 0.485 297 K N 3.506 123.753 120.400 -0.255 0.000 2.103 297 K HA -0.161 4.159 4.320 0.000 0.000 0.207 297 K C 1.056 177.585 176.600 -0.119 0.000 1.048 297 K CA 2.208 58.391 56.287 -0.174 0.000 0.930 297 K CB -0.114 32.312 32.500 -0.122 0.000 0.716 297 K HN 0.571 nan 8.250 nan 0.000 0.444 298 E N 1.112 121.255 120.200 -0.095 0.000 2.047 298 E HA -0.177 4.174 4.350 0.000 0.000 0.191 298 E C 1.810 178.445 176.600 0.058 0.000 0.987 298 E CA 1.481 57.876 56.400 -0.009 0.000 0.799 298 E CB -0.246 29.456 29.700 0.002 0.000 0.752 298 E HN 0.412 nan 8.360 nan 0.000 0.449 299 D N 0.566 120.973 120.400 0.011 0.000 2.097 299 D HA -0.179 4.461 4.640 0.000 0.000 0.197 299 D C 1.568 177.994 176.300 0.211 0.000 0.984 299 D CA 1.012 55.102 54.000 0.151 0.000 0.826 299 D CB 0.153 41.089 40.800 0.228 0.000 0.973 299 D HN 0.220 nan 8.370 nan 0.000 0.460 300 E N 0.520 120.714 120.200 -0.011 0.000 2.085 300 E HA -0.202 4.148 4.350 0.000 0.000 0.194 300 E C 2.223 178.826 176.600 0.005 0.000 0.994 300 E CA 0.878 57.192 56.400 -0.143 0.000 0.801 300 E CB -0.043 29.412 29.700 -0.409 0.000 0.743 300 E HN 0.227 nan 8.360 nan 0.000 0.453 301 K N 0.248 120.652 120.400 0.006 0.000 2.097 301 K HA -0.209 4.111 4.320 0.000 0.000 0.206 301 K C 2.098 178.739 176.600 0.069 0.000 1.049 301 K CA 1.126 57.422 56.287 0.016 0.000 0.933 301 K CB -0.186 32.314 32.500 -0.000 0.000 0.717 301 K HN 0.119 nan 8.250 nan 0.000 0.442 302 Y N 1.444 121.763 120.300 0.031 0.000 2.128 302 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 302 Y C 1.839 177.795 175.900 0.092 0.000 1.154 302 Y CA 1.685 59.821 58.100 0.060 0.000 1.149 302 Y CB -0.039 38.481 38.460 0.100 0.000 0.976 302 Y HN 0.019 nan 8.280 nan 0.000 0.505 303 L N -0.278 121.155 121.223 0.349 0.000 2.141 303 L HA -0.203 4.137 4.340 0.000 0.000 0.209 303 L C 2.393 179.352 176.870 0.148 0.000 1.094 303 L CA 1.471 56.488 54.840 0.294 0.000 0.763 303 L CB -0.581 41.709 42.059 0.385 0.000 0.908 303 L HN 0.269 nan 8.230 nan 0.000 0.437 304 Q N 0.535 120.390 119.800 0.091 0.000 2.119 304 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 304 Q C 2.180 178.159 176.000 -0.035 0.000 0.972 304 Q CA 1.939 57.758 55.803 0.028 0.000 0.847 304 Q CB -0.169 28.568 28.738 -0.002 0.000 0.903 304 Q HN 0.406 nan 8.270 nan 0.000 0.433 305 A N 0.107 122.866 122.820 -0.101 0.000 1.972 305 A HA -0.111 4.209 4.320 0.000 0.000 0.219 305 A C 2.082 179.518 177.584 -0.246 0.000 1.169 305 A CA 1.337 53.246 52.037 -0.213 0.000 0.635 305 A CB -0.672 18.128 19.000 -0.334 0.000 0.810 305 A HN 0.483 nan 8.150 nan 0.000 0.446 306 I N -0.988 119.486 120.570 -0.159 0.000 2.286 306 I HA -0.271 3.899 4.170 0.000 0.000 0.248 306 I C 2.702 178.860 176.117 0.067 0.000 1.115 306 I CA 1.760 63.051 61.300 -0.015 0.000 1.392 306 I CB -0.260 37.861 38.000 0.202 0.000 1.065 306 I HN 0.482 nan 8.210 nan 0.000 0.418 307 M N 0.655 120.288 119.600 0.055 0.000 2.123 307 M HA -0.189 4.291 4.480 0.000 0.000 0.263 307 M C 1.370 177.681 176.300 0.018 0.000 1.069 307 M CA 1.839 57.179 55.300 0.067 0.000 1.133 307 M CB -0.172 32.468 32.600 0.066 0.000 1.356 307 M HN 0.122 nan 8.290 nan 0.000 0.415 308 D N 0.278 120.658 120.400 -0.034 0.000 2.403 308 D HA -0.067 4.574 4.640 0.000 0.000 0.227 308 D C 1.373 177.628 176.300 -0.074 0.000 0.995 308 D CA 0.760 54.725 54.000 -0.058 0.000 0.928 308 D CB -0.039 40.711 40.800 -0.084 0.000 0.887 308 D HN 0.354 nan 8.370 nan 0.000 0.529 309 S N -0.024 115.633 115.700 -0.073 0.000 2.575 309 S HA -0.004 4.467 4.470 0.000 0.000 0.215 309 S C 0.666 175.299 174.600 0.055 0.000 0.966 309 S CA -0.396 57.761 58.200 -0.072 0.000 0.911 309 S CB 0.396 63.486 63.200 -0.182 0.000 0.780 309 S HN 0.203 nan 8.310 nan 0.000 0.514 310 N N 0.757 119.492 118.700 0.058 0.000 2.362 310 N HA 0.481 5.221 4.740 0.000 0.000 0.298 310 N C 0.602 176.132 175.510 0.033 0.000 1.048 310 N CA -0.032 53.065 53.050 0.079 0.000 0.858 310 N CB 1.745 40.294 38.487 0.104 0.000 1.218 310 N HN 0.071 nan 8.380 nan 0.000 0.488 311 A N 2.861 125.703 122.820 0.036 0.000 1.872 311 A HA -0.094 4.226 4.320 0.000 0.000 0.214 311 A C 0.993 178.572 177.584 -0.008 0.000 1.187 311 A CA 1.113 53.157 52.037 0.012 0.000 0.614 311 A CB -0.161 18.854 19.000 0.025 0.000 0.826 311 A HN 0.685 nan 8.150 nan 0.000 0.442 312 Q N 0.845 120.656 119.800 0.019 0.000 2.292 312 Q HA 0.124 4.464 4.340 0.000 0.000 0.247 312 Q C 0.445 176.422 176.000 -0.038 0.000 0.911 312 Q CA 0.161 55.975 55.803 0.020 0.000 0.948 312 Q CB -1.096 27.703 28.738 0.102 0.000 1.093 312 Q HN 0.419 nan 8.270 nan 0.000 0.428 313 S N 2.078 117.723 115.700 -0.091 0.000 3.000 313 S HA -0.130 4.340 4.470 0.000 0.000 0.260 313 S C -0.276 174.227 174.600 -0.162 0.000 0.765 313 S CA 0.111 58.259 58.200 -0.087 0.000 2.011 313 S CB -0.690 62.458 63.200 -0.086 0.000 1.351 313 S HN 0.278 nan 8.310 nan 0.000 0.658 314 H N 4.156 123.271 119.070 0.074 0.000 2.572 314 H HA 0.355 4.911 4.556 0.000 0.000 0.248 314 H C 0.567 175.962 175.328 0.111 0.000 1.397 314 H CA -0.336 55.761 56.048 0.080 0.000 1.319 314 H CB 0.169 29.979 29.762 0.080 0.000 1.452 314 H HN 0.596 nan 8.280 nan 0.000 0.535 315 K N 0.407 120.912 120.400 0.175 0.000 1.394 315 K HA -0.199 4.121 4.320 0.000 0.000 0.710 315 K C -0.498 176.209 176.600 0.178 0.000 1.860 315 K CA 0.757 57.128 56.287 0.140 0.000 1.178 315 K CB -0.195 32.372 32.500 0.111 0.000 2.111 315 K HN 0.457 nan 8.250 nan 0.000 0.526 316 I N 0.353 121.009 120.570 0.144 0.000 2.722 316 I HA 0.337 4.507 4.170 0.000 0.000 0.295 316 I C -1.167 175.035 176.117 0.141 0.000 1.161 316 I CA -0.803 60.618 61.300 0.203 0.000 1.032 316 I CB 1.199 39.299 38.000 0.166 0.000 1.244 316 I HN 0.309 nan 8.210 nan 0.000 0.421 317 F N 6.703 126.677 119.950 0.039 0.000 2.421 317 F HA 0.521 5.048 4.527 0.000 0.000 0.337 317 F C 0.058 175.795 175.800 -0.105 0.000 1.105 317 F CA -0.341 57.605 58.000 -0.092 0.000 1.049 317 F CB 1.359 40.307 39.000 -0.087 0.000 1.139 317 F HN 0.096 nan 8.300 nan 0.000 0.479 318 I N 4.661 125.115 120.570 -0.192 0.000 2.382 318 I HA 0.240 4.410 4.170 0.000 0.000 0.285 318 I C -1.142 174.756 176.117 -0.364 0.000 1.007 318 I CA -0.490 60.722 61.300 -0.147 0.000 1.142 318 I CB 0.940 38.851 38.000 -0.148 0.000 1.289 318 I HN 0.351 nan 8.210 nan 0.000 0.453 319 F N 4.465 124.370 119.950 -0.074 0.000 2.334 319 F HA 0.228 4.756 4.527 0.000 0.000 0.367 319 F C 0.605 176.236 175.800 -0.282 0.000 1.115 319 F CA -0.534 57.388 58.000 -0.129 0.000 1.116 319 F CB 0.595 39.567 39.000 -0.047 0.000 1.230 319 F HN 0.383 nan 8.300 nan 0.000 0.484 320 D N 3.092 123.335 120.400 -0.261 0.000 2.316 320 D HA 0.260 4.900 4.640 0.000 0.000 0.245 320 D C 0.982 177.260 176.300 -0.035 0.000 1.171 320 D CA 0.072 53.864 54.000 -0.345 0.000 0.856 320 D CB 1.790 42.422 40.800 -0.280 0.000 1.090 320 D HN 0.627 nan 8.370 nan 0.000 0.476 321 A N 5.445 128.247 122.820 -0.029 0.000 1.978 321 A HA -0.167 4.153 4.320 0.000 0.000 0.220 321 A C 1.245 178.858 177.584 0.048 0.000 1.170 321 A CA 0.968 53.023 52.037 0.031 0.000 0.636 321 A CB -0.084 18.927 19.000 0.018 0.000 0.810 321 A HN 0.621 nan 8.150 nan 0.000 0.448 322 R N -0.227 120.314 120.500 0.069 0.000 2.707 322 R HA 0.350 4.690 4.340 0.000 0.000 0.270 322 R C -2.661 173.617 176.300 -0.037 0.000 1.083 322 R CA -1.748 54.362 56.100 0.016 0.000 1.182 322 R CB -0.368 29.947 30.300 0.026 0.000 1.084 322 R HN 0.125 nan 8.270 nan 0.000 0.528 323 P HA -0.001 nan 4.420 nan 0.000 0.277 323 P C 0.229 177.242 177.300 -0.478 0.000 1.240 323 P CA -0.131 62.814 63.100 -0.257 0.000 0.798 323 P CB 1.182 32.711 31.700 -0.285 0.000 0.979 324 S N 1.725 116.993 115.700 -0.719 0.000 2.380 324 S HA -0.179 4.291 4.470 0.000 0.000 0.229 324 S C 1.816 176.008 174.600 -0.681 0.000 1.043 324 S CA 2.033 59.487 58.200 -1.243 0.000 1.038 324 S CB -0.860 61.873 63.200 -0.779 0.000 0.872 324 S HN 0.291 nan 8.310 nan 0.000 0.456 325 V N 1.683 121.380 119.914 -0.360 0.000 2.626 325 V HA -0.116 4.005 4.120 0.000 0.000 0.252 325 V C 1.696 177.704 176.094 -0.144 0.000 1.067 325 V CA 2.471 64.653 62.300 -0.197 0.000 1.081 325 V CB -0.934 30.826 31.823 -0.104 0.000 0.686 325 V HN 0.574 nan 8.190 nan 0.000 0.468 326 N N 0.771 119.379 118.700 -0.154 0.000 2.250 326 N HA 0.038 4.779 4.740 0.000 0.000 0.181 326 N C 1.845 177.322 175.510 -0.055 0.000 1.017 326 N CA 1.354 54.362 53.050 -0.069 0.000 0.866 326 N CB -0.478 37.985 38.487 -0.040 0.000 0.985 326 N HN 0.528 nan 8.380 nan 0.000 0.429 327 A N 0.400 123.141 122.820 -0.131 0.000 1.902 327 A HA -0.070 4.251 4.320 0.000 0.000 0.217 327 A C 2.256 179.904 177.584 0.106 0.000 1.181 327 A CA 1.161 53.203 52.037 0.008 0.000 0.623 327 A CB -0.782 18.191 19.000 -0.046 0.000 0.818 327 A HN 0.107 nan 8.150 nan 0.000 0.443 328 V N -0.188 119.732 119.914 0.009 0.000 2.358 328 V HA -0.215 3.905 4.120 0.000 0.000 0.246 328 V C 3.024 179.158 176.094 0.068 0.000 1.047 328 V CA 1.797 64.159 62.300 0.104 0.000 1.035 328 V CB -1.127 30.715 31.823 0.031 0.000 0.658 328 V HN 0.602 nan 8.190 nan 0.000 0.452 329 A N -0.088 122.747 122.820 0.024 0.000 2.019 329 A HA -0.220 4.100 4.320 0.000 0.000 0.219 329 A C 2.100 179.704 177.584 0.033 0.000 1.164 329 A CA 1.846 53.898 52.037 0.024 0.000 0.644 329 A CB -0.593 18.416 19.000 0.014 0.000 0.805 329 A HN 0.611 nan 8.150 nan 0.000 0.449 330 N N -0.483 118.244 118.700 0.045 0.000 2.216 330 N HA -0.115 4.626 4.740 0.000 0.000 0.183 330 N C 1.763 177.291 175.510 0.030 0.000 1.017 330 N CA 1.214 54.287 53.050 0.038 0.000 0.861 330 N CB -0.172 38.343 38.487 0.048 0.000 0.986 330 N HN 0.594 nan 8.380 nan 0.000 0.428 331 K N 1.214 121.649 120.400 0.057 0.000 2.152 331 K HA -0.063 4.257 4.320 0.000 0.000 0.206 331 K C 1.829 178.440 176.600 0.017 0.000 1.048 331 K CA 1.164 57.470 56.287 0.032 0.000 0.933 331 K CB -0.002 32.535 32.500 0.062 0.000 0.721 331 K HN 0.062 nan 8.250 nan 0.000 0.447 332 A N 0.855 123.691 122.820 0.027 0.000 2.067 332 A HA -0.094 4.227 4.320 0.000 0.000 0.219 332 A C 1.371 178.961 177.584 0.010 0.000 1.158 332 A CA 1.203 53.251 52.037 0.018 0.000 0.661 332 A CB -0.045 18.967 19.000 0.021 0.000 0.801 332 A HN 0.240 nan 8.150 nan 0.000 0.452 333 K N -1.619 118.786 120.400 0.008 0.000 2.440 333 K HA 0.317 4.637 4.320 0.000 0.000 0.206 333 K C 0.877 177.471 176.600 -0.011 0.000 1.025 333 K CA 0.434 56.722 56.287 0.002 0.000 1.135 333 K CB 0.389 32.892 32.500 0.006 0.000 0.856 333 K HN 0.540 nan 8.250 nan 0.000 0.502 334 G N 0.403 109.193 108.800 -0.017 0.000 2.278 334 G HA2 -0.215 3.746 3.960 0.000 0.000 0.210 334 G HA3 -0.215 3.746 3.960 0.000 0.000 0.210 334 G C 0.546 175.405 174.900 -0.069 0.000 1.000 334 G CA -0.265 44.814 45.100 -0.035 0.000 0.635 334 G HN 0.474 nan 8.290 nan 0.000 0.495 335 G N -0.593 108.168 108.800 -0.064 0.000 3.022 335 G HA2 0.843 4.804 3.960 0.000 0.000 0.157 335 G HA3 0.843 4.804 3.960 0.000 0.000 0.157 335 G C 0.827 175.681 174.900 -0.077 0.000 1.468 335 G CA 1.127 46.167 45.100 -0.100 0.000 1.058 335 G HN 1.945 nan 8.290 nan 0.000 0.581 336 G N -2.060 106.726 108.800 -0.024 0.000 2.260 336 G HA2 0.495 4.455 3.960 0.000 0.000 0.250 336 G HA3 0.495 4.455 3.960 0.000 0.000 0.250 336 G C -1.143 173.847 174.900 0.151 0.000 1.340 336 G CA 0.084 45.212 45.100 0.048 0.000 1.056 336 G HN 1.740 nan 8.290 nan 0.000 0.471 337 Y N -1.171 119.169 120.300 0.067 0.000 2.655 337 Y HA 0.822 5.372 4.550 0.000 0.000 0.336 337 Y C -0.633 175.286 175.900 0.031 0.000 1.154 337 Y CA -1.362 56.793 58.100 0.092 0.000 1.055 337 Y CB 0.794 39.388 38.460 0.223 0.000 1.295 337 Y HN 0.505 nan 8.280 nan 0.000 0.465 338 E N 1.759 121.966 120.200 0.012 0.000 2.299 338 E HA 0.308 4.658 4.350 0.000 0.000 0.272 338 E C -0.201 176.433 176.600 0.057 0.000 1.043 338 E CA -0.214 56.077 56.400 -0.182 0.000 0.895 338 E CB 0.736 29.977 29.700 -0.765 0.000 1.011 338 E HN 0.690 nan 8.360 nan 0.000 0.432 339 S N 2.230 118.004 115.700 0.123 0.000 2.634 339 S HA 0.112 4.583 4.470 0.000 0.000 0.261 339 S C 0.837 175.549 174.600 0.187 0.000 1.271 339 S CA -0.595 57.691 58.200 0.143 0.000 0.985 339 S CB 0.934 64.177 63.200 0.072 0.000 0.968 339 S HN 0.580 nan 8.310 nan 0.000 0.568 340 E N 0.364 120.643 120.200 0.131 0.000 2.158 340 E HA -0.097 4.253 4.350 0.000 0.000 0.191 340 E C 1.108 177.753 176.600 0.075 0.000 0.982 340 E CA 1.080 57.532 56.400 0.086 0.000 0.823 340 E CB -0.087 29.646 29.700 0.057 0.000 0.766 340 E HN 0.639 nan 8.360 nan 0.000 0.468 341 D N 0.892 121.332 120.400 0.067 0.000 2.137 341 D HA -0.081 4.559 4.640 0.000 0.000 0.202 341 D C 1.951 178.251 176.300 0.001 0.000 0.970 341 D CA 1.093 55.111 54.000 0.028 0.000 0.837 341 D CB -0.145 40.666 40.800 0.019 0.000 0.981 341 D HN 0.127 nan 8.370 nan 0.000 0.475 342 A N 0.383 123.221 122.820 0.029 0.000 1.898 342 A HA -0.126 4.194 4.320 0.000 0.000 0.216 342 A C 0.412 177.789 177.584 -0.346 0.000 1.181 342 A CA 0.933 52.894 52.037 -0.126 0.000 0.620 342 A CB -0.503 18.493 19.000 -0.008 0.000 0.819 342 A HN 0.206 nan 8.150 nan 0.000 0.442 343 Y N 0.393 120.695 120.300 0.003 0.000 2.919 343 Y HA 0.357 4.907 4.550 0.000 0.000 0.341 343 Y C 1.124 177.017 175.900 -0.012 0.000 1.045 343 Y CA -0.816 57.287 58.100 0.005 0.000 1.218 343 Y CB 0.260 38.733 38.460 0.022 0.000 1.137 343 Y HN 0.331 nan 8.280 nan 0.000 0.577 344 Q N 0.616 120.444 119.800 0.046 0.000 2.181 344 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 344 Q C 0.647 176.663 176.000 0.027 0.000 0.980 344 Q CA 1.102 56.920 55.803 0.025 0.000 0.862 344 Q CB 0.104 28.839 28.738 -0.004 0.000 0.905 344 Q HN 0.502 nan 8.270 nan 0.000 0.429 345 N N -0.147 118.579 118.700 0.043 0.000 2.376 345 N HA 0.280 5.020 4.740 0.000 0.000 0.249 345 N C -1.163 174.369 175.510 0.036 0.000 1.140 345 N CA 0.118 53.191 53.050 0.038 0.000 0.870 345 N CB 1.141 39.653 38.487 0.042 0.000 1.124 345 N HN 0.076 nan 8.380 nan 0.000 0.505 346 A N 0.220 123.047 122.820 0.013 0.000 2.449 346 A HA 0.549 4.869 4.320 0.000 0.000 0.302 346 A C -0.754 176.709 177.584 -0.203 0.000 1.048 346 A CA -0.627 51.374 52.037 -0.060 0.000 0.708 346 A CB 1.903 20.920 19.000 0.029 0.000 1.274 346 A HN 0.113 nan 8.150 nan 0.000 0.410 347 E N 1.298 121.224 120.200 -0.457 0.000 2.155 347 E HA 0.405 4.755 4.350 0.000 0.000 0.264 347 E C -1.304 174.902 176.600 -0.655 0.000 0.886 347 E CA -0.392 55.628 56.400 -0.634 0.000 0.752 347 E CB 2.156 31.206 29.700 -1.082 0.000 1.133 347 E HN 0.593 nan 8.360 nan 0.000 0.414 348 L N 3.888 124.835 121.223 -0.460 0.000 2.312 348 L HA 0.451 4.792 4.340 0.000 0.000 0.281 348 L C -1.135 175.385 176.870 -0.583 0.000 1.070 348 L CA -0.646 53.892 54.840 -0.503 0.000 0.805 348 L CB 0.952 42.763 42.059 -0.414 0.000 1.174 348 L HN 0.275 nan 8.230 nan 0.000 0.434 349 V N 5.067 124.599 119.914 -0.636 0.000 2.588 349 V HA 0.399 4.520 4.120 0.000 0.000 0.304 349 V C -0.532 175.301 176.094 -0.434 0.000 1.042 349 V CA -0.467 61.551 62.300 -0.470 0.000 0.877 349 V CB 1.793 33.420 31.823 -0.325 0.000 0.996 349 V HN 0.494 nan 8.190 nan 0.000 0.425 350 F N 4.343 124.237 119.950 -0.093 0.000 2.394 350 F HA 0.428 4.956 4.527 0.000 0.000 0.340 350 F C 1.034 176.824 175.800 -0.016 0.000 1.105 350 F CA -0.404 57.546 58.000 -0.084 0.000 1.124 350 F CB 1.320 40.243 39.000 -0.127 0.000 1.145 350 F HN 0.322 nan 8.300 nan 0.000 0.505 351 L N 1.836 123.169 121.223 0.183 0.000 2.640 351 L HA 0.117 4.457 4.340 0.000 0.000 0.230 351 L C -0.075 176.825 176.870 0.051 0.000 1.123 351 L CA -0.006 54.905 54.840 0.118 0.000 0.900 351 L CB -0.290 41.834 42.059 0.109 0.000 1.146 351 L HN 0.621 nan 8.230 nan 0.000 0.484 352 D N 1.051 121.459 120.400 0.014 0.000 2.772 352 D HA -0.188 4.452 4.640 0.000 0.000 0.233 352 D C -0.019 176.182 176.300 -0.164 0.000 1.143 352 D CA 0.934 54.871 54.000 -0.105 0.000 0.700 352 D CB -1.312 39.449 40.800 -0.066 0.000 1.076 352 D HN 0.310 nan 8.370 nan 0.000 0.430 353 I N 1.261 121.767 120.570 -0.106 0.000 2.315 353 I HA 0.094 4.264 4.170 0.000 0.000 0.291 353 I C 1.338 177.387 176.117 -0.112 0.000 1.006 353 I CA -0.558 60.711 61.300 -0.052 0.000 1.265 353 I CB 0.862 38.871 38.000 0.014 0.000 1.387 353 I HN -0.067 nan 8.210 nan 0.000 0.475 354 H N 4.452 123.554 119.070 0.053 0.000 2.671 354 H HA 0.098 4.654 4.556 0.000 0.000 0.372 354 H C -0.037 175.291 175.328 -0.001 0.000 1.227 354 H CA -0.205 55.856 56.048 0.022 0.000 1.426 354 H CB 0.668 30.443 29.762 0.021 0.000 1.480 354 H HN 0.594 nan 8.280 nan 0.000 0.611 355 N N 0.231 119.033 118.700 0.171 0.000 2.317 355 N HA -0.047 4.693 4.740 0.000 0.000 0.245 355 N C 1.485 177.008 175.510 0.022 0.000 1.294 355 N CA -0.239 52.867 53.050 0.093 0.000 0.924 355 N CB 0.320 38.887 38.487 0.134 0.000 1.186 355 N HN 0.689 nan 8.380 nan 0.000 0.495 356 I N -3.764 116.761 120.570 -0.075 0.000 2.423 356 I HA -0.263 3.908 4.170 0.000 0.000 0.254 356 I C 1.296 177.317 176.117 -0.160 0.000 1.151 356 I CA 1.311 62.532 61.300 -0.132 0.000 1.421 356 I CB -0.564 37.319 38.000 -0.195 0.000 1.079 356 I HN 0.418 nan 8.210 nan 0.000 0.431 357 H N 1.299 120.414 119.070 0.075 0.000 2.357 357 H HA 0.013 4.569 4.556 0.000 0.000 0.301 357 H C 2.684 178.040 175.328 0.048 0.000 1.082 357 H CA 1.700 57.785 56.048 0.063 0.000 1.342 357 H CB -0.379 29.416 29.762 0.054 0.000 1.389 357 H HN 0.338 nan 8.280 nan 0.000 0.511 358 V N 1.373 121.355 119.914 0.112 0.000 2.358 358 V HA -0.229 3.891 4.120 0.000 0.000 0.246 358 V C 2.558 178.636 176.094 -0.027 0.000 1.047 358 V CA 1.247 63.559 62.300 0.020 0.000 1.035 358 V CB -0.344 31.443 31.823 -0.060 0.000 0.658 358 V HN 0.272 nan 8.190 nan 0.000 0.452 359 M N -0.151 119.413 119.600 -0.059 0.000 2.175 359 M HA -0.134 4.346 4.480 0.000 0.000 0.264 359 M C 2.262 178.675 176.300 0.188 0.000 1.063 359 M CA 1.735 57.016 55.300 -0.032 0.000 1.119 359 M CB -1.434 31.152 32.600 -0.024 0.000 1.377 359 M HN 0.368 nan 8.290 nan 0.000 0.415 360 R N 0.652 121.246 120.500 0.157 0.000 2.075 360 R HA -0.192 4.148 4.340 0.000 0.000 0.232 360 R C 2.088 178.498 176.300 0.183 0.000 1.126 360 R CA 1.860 58.071 56.100 0.186 0.000 0.963 360 R CB -0.193 30.195 30.300 0.147 0.000 0.858 360 R HN 0.230 nan 8.270 nan 0.000 0.435 361 E N 0.344 120.640 120.200 0.161 0.000 2.110 361 E HA -0.153 4.197 4.350 0.000 0.000 0.193 361 E C 1.869 178.583 176.600 0.189 0.000 0.988 361 E CA 1.792 58.282 56.400 0.150 0.000 0.804 361 E CB -0.301 29.475 29.700 0.126 0.000 0.745 361 E HN 0.308 nan 8.360 nan 0.000 0.458 362 S N -0.873 114.984 115.700 0.262 0.000 2.355 362 S HA -0.113 4.357 4.470 0.000 0.000 0.222 362 S C 1.852 176.673 174.600 0.369 0.000 1.031 362 S CA 1.135 59.569 58.200 0.391 0.000 0.993 362 S CB -0.480 63.057 63.200 0.561 0.000 0.859 362 S HN 0.363 nan 8.310 nan 0.000 0.453 363 L N 2.367 123.813 121.223 0.371 0.000 2.042 363 L HA 0.012 4.352 4.340 0.000 0.000 0.210 363 L C 2.471 179.328 176.870 -0.020 0.000 1.076 363 L CA 2.011 56.834 54.840 -0.029 0.000 0.749 363 L CB -0.839 41.225 42.059 0.008 0.000 0.893 363 L HN 0.319 nan 8.230 nan 0.000 0.432 364 R N -0.321 120.223 120.500 0.073 0.000 2.083 364 R HA -0.221 4.119 4.340 0.000 0.000 0.237 364 R C 2.329 178.656 176.300 0.045 0.000 1.137 364 R CA 2.052 58.187 56.100 0.058 0.000 0.951 364 R CB -0.190 30.158 30.300 0.079 0.000 0.851 364 R HN 0.366 nan 8.270 nan 0.000 0.434 365 K N 0.194 120.634 120.400 0.066 0.000 2.097 365 K HA -0.167 4.153 4.320 0.000 0.000 0.206 365 K C 2.082 178.695 176.600 0.021 0.000 1.049 365 K CA 1.240 57.557 56.287 0.051 0.000 0.933 365 K CB -0.234 32.308 32.500 0.070 0.000 0.717 365 K HN 0.117 nan 8.250 nan 0.000 0.442 366 L N 2.003 123.215 121.223 -0.019 0.000 2.046 366 L HA -0.197 4.143 4.340 0.000 0.000 0.208 366 L C 2.213 179.068 176.870 -0.025 0.000 1.077 366 L CA 1.835 56.623 54.840 -0.087 0.000 0.747 366 L CB -0.374 41.478 42.059 -0.344 0.000 0.896 366 L HN 0.025 nan 8.230 nan 0.000 0.432 367 K N -0.573 119.813 120.400 -0.024 0.000 2.103 367 K HA -0.216 4.105 4.320 0.000 0.000 0.207 367 K C 1.950 178.611 176.600 0.102 0.000 1.048 367 K CA 1.799 58.114 56.287 0.046 0.000 0.930 367 K CB -0.134 32.385 32.500 0.031 0.000 0.716 367 K HN 0.497 nan 8.250 nan 0.000 0.444 368 E N 0.437 120.681 120.200 0.073 0.000 2.110 368 E HA -0.188 4.163 4.350 0.000 0.000 0.193 368 E C 2.012 178.666 176.600 0.091 0.000 0.988 368 E CA 1.611 58.056 56.400 0.075 0.000 0.804 368 E CB -0.167 29.563 29.700 0.050 0.000 0.745 368 E HN 0.595 nan 8.360 nan 0.000 0.458 369 I N -2.718 117.919 120.570 0.112 0.000 3.427 369 I HA 0.010 4.180 4.170 0.000 0.000 0.288 369 I C 1.965 178.236 176.117 0.257 0.000 1.249 369 I CA 0.346 61.748 61.300 0.171 0.000 1.421 369 I CB 0.343 38.445 38.000 0.171 0.000 1.086 369 I HN -0.171 nan 8.210 nan 0.000 0.448 370 V N -0.230 119.826 119.914 0.236 0.000 3.471 370 V HA 0.159 4.279 4.120 0.000 0.000 0.258 370 V C -0.209 176.035 176.094 0.250 0.000 1.192 370 V CA 0.533 62.974 62.300 0.235 0.000 1.116 370 V CB 0.089 32.042 31.823 0.216 0.000 0.792 370 V HN 0.534 nan 8.190 nan 0.000 0.459 371 Y N 0.803 121.156 120.300 0.090 0.000 2.457 371 Y HA 0.527 5.078 4.550 0.000 0.000 0.343 371 Y C -2.040 173.872 175.900 0.020 0.000 0.994 371 Y CA -1.913 56.240 58.100 0.088 0.000 1.031 371 Y CB 2.476 41.002 38.460 0.109 0.000 1.246 371 Y HN -0.075 nan 8.280 nan 0.000 0.449 372 P HA 0.070 nan 4.420 nan 0.000 0.224 372 P C -0.819 176.255 177.300 -0.377 0.000 1.159 372 P CA 0.771 63.192 63.100 -1.131 0.000 0.824 372 P CB 0.878 31.760 31.700 -1.362 0.000 0.833 373 N N 0.796 119.355 118.700 -0.235 0.000 2.407 373 N HA 0.313 5.053 4.740 0.000 0.000 0.277 373 N C -0.204 175.296 175.510 -0.016 0.000 0.995 373 N CA -0.567 52.429 53.050 -0.089 0.000 0.903 373 N CB 1.977 40.393 38.487 -0.118 0.000 1.218 373 N HN 0.046 nan 8.380 nan 0.000 0.487 374 I N 0.999 121.574 120.570 0.009 0.000 2.496 374 I HA -0.010 4.160 4.170 0.000 0.000 0.285 374 I C 1.144 177.291 176.117 0.049 0.000 1.080 374 I CA -0.034 61.289 61.300 0.038 0.000 1.404 374 I CB 0.694 38.643 38.000 -0.085 0.000 1.403 374 I HN 0.247 nan 8.210 nan 0.000 0.539 375 E N 7.368 127.636 120.200 0.113 0.000 1.893 375 E HA 0.014 4.364 4.350 0.000 0.000 0.269 375 E C 0.672 177.345 176.600 0.121 0.000 1.129 375 E CA -0.128 56.329 56.400 0.096 0.000 0.904 375 E CB 0.565 30.336 29.700 0.119 0.000 1.077 375 E HN 0.442 nan 8.360 nan 0.000 0.407 376 E N 2.021 122.256 120.200 0.057 0.000 2.171 376 E HA -0.153 4.197 4.350 0.000 0.000 0.197 376 E C 1.357 177.978 176.600 0.036 0.000 0.997 376 E CA 1.203 57.635 56.400 0.054 0.000 0.810 376 E CB -0.097 29.600 29.700 -0.006 0.000 0.738 376 E HN 0.457 nan 8.360 nan 0.000 0.467 377 T N 0.474 114.984 114.554 -0.074 0.000 2.759 377 T HA -0.130 4.220 4.350 0.000 0.000 0.269 377 T C 0.936 175.408 174.700 -0.380 0.000 1.042 377 T CA 1.186 63.118 62.100 -0.280 0.000 1.140 377 T CB -0.108 68.474 68.868 -0.478 0.000 0.864 377 T HN 0.280 nan 8.240 nan 0.000 0.455 378 H N -1.263 117.868 119.070 0.103 0.000 2.492 378 H HA 0.136 4.693 4.556 0.000 0.000 0.264 378 H C 0.999 176.389 175.328 0.102 0.000 1.150 378 H CA -0.732 55.362 56.048 0.076 0.000 0.962 378 H CB -0.359 29.424 29.762 0.034 0.000 1.766 378 H HN 0.471 nan 8.280 nan 0.000 0.589 379 W N 1.809 123.149 121.300 0.067 0.000 2.317 379 W HA -0.234 4.426 4.660 0.000 0.000 0.318 379 W C 0.723 177.274 176.519 0.052 0.000 1.227 379 W CA 1.202 58.578 57.345 0.051 0.000 1.269 379 W CB -0.348 29.131 29.460 0.032 0.000 1.155 379 W HN 0.234 nan 8.180 nan 0.000 0.484 380 L N 1.518 122.616 121.223 -0.209 0.000 2.012 380 L HA -0.298 4.042 4.340 0.000 0.000 0.210 380 L C 2.935 179.645 176.870 -0.267 0.000 1.073 380 L CA 2.178 56.833 54.840 -0.309 0.000 0.748 380 L CB -1.392 40.631 42.059 -0.060 0.000 0.891 380 L HN 0.033 nan 8.230 nan 0.000 0.431 381 S N -0.631 114.997 115.700 -0.121 0.000 2.402 381 S HA -0.122 4.349 4.470 0.000 0.000 0.229 381 S C 1.776 176.276 174.600 -0.168 0.000 1.021 381 S CA 1.095 59.229 58.200 -0.109 0.000 0.974 381 S CB -0.454 62.724 63.200 -0.037 0.000 0.800 381 S HN 0.394 nan 8.310 nan 0.000 0.484 382 N N 1.698 120.290 118.700 -0.181 0.000 2.171 382 N HA 0.048 4.788 4.740 0.000 0.000 0.184 382 N C 1.661 176.976 175.510 -0.324 0.000 1.021 382 N CA 1.108 54.044 53.050 -0.191 0.000 0.854 382 N CB -0.738 37.695 38.487 -0.089 0.000 0.994 382 N HN 0.399 nan 8.380 nan 0.000 0.426 383 L N 1.955 122.835 121.223 -0.572 0.000 2.083 383 L HA -0.094 4.246 4.340 0.000 0.000 0.209 383 L C 2.125 178.786 176.870 -0.348 0.000 1.083 383 L CA 1.725 56.207 54.840 -0.596 0.000 0.752 383 L CB -0.650 40.846 42.059 -0.939 0.000 0.899 383 L HN 0.207 nan 8.230 nan 0.000 0.433 384 E N -0.686 119.325 120.200 -0.316 0.000 2.077 384 E HA -0.228 4.122 4.350 0.000 0.000 0.193 384 E C 2.100 178.436 176.600 -0.439 0.000 0.989 384 E CA 1.358 57.597 56.400 -0.268 0.000 0.800 384 E CB -0.151 29.439 29.700 -0.185 0.000 0.746 384 E HN 0.723 nan 8.360 nan 0.000 0.452 385 S N -0.385 115.085 115.700 -0.384 0.000 2.474 385 S HA -0.137 4.333 4.470 0.000 0.000 0.235 385 S C 2.046 176.359 174.600 -0.479 0.000 0.997 385 S CA 1.377 59.313 58.200 -0.439 0.000 0.949 385 S CB -0.529 62.550 63.200 -0.201 0.000 0.766 385 S HN 0.440 nan 8.310 nan 0.000 0.517 386 T N -2.151 112.213 114.554 -0.317 0.000 3.035 386 T HA 0.028 4.379 4.350 0.000 0.000 0.259 386 T C 0.793 175.536 174.700 0.072 0.000 1.078 386 T CA 0.880 62.944 62.100 -0.060 0.000 1.132 386 T CB -0.729 68.154 68.868 0.025 0.000 0.900 386 T HN 0.562 nan 8.240 nan 0.000 0.480 387 H N -1.664 117.438 119.070 0.053 0.000 3.395 387 H HA -0.160 4.396 4.556 0.000 0.000 0.222 387 H C 1.011 176.331 175.328 -0.013 0.000 1.099 387 H CA 1.117 57.133 56.048 -0.052 0.000 1.182 387 H CB -2.096 27.603 29.762 -0.105 0.000 1.188 387 H HN 0.624 nan 8.280 nan 0.000 0.317 388 W N 1.777 123.130 121.300 0.088 0.000 2.335 388 W HA -0.146 4.514 4.660 0.000 0.000 0.311 388 W C 1.931 178.516 176.519 0.110 0.000 1.213 388 W CA 1.615 59.054 57.345 0.157 0.000 1.274 388 W CB -0.548 28.931 29.460 0.032 0.000 1.148 388 W HN 0.279 nan 8.180 nan 0.000 0.498 389 L N 0.446 121.737 121.223 0.114 0.000 2.217 389 L HA -0.173 4.167 4.340 0.000 0.000 0.211 389 L C 2.393 179.237 176.870 -0.043 0.000 1.107 389 L CA 1.234 56.101 54.840 0.046 0.000 0.783 389 L CB -0.641 41.481 42.059 0.104 0.000 0.919 389 L HN -0.026 nan 8.230 nan 0.000 0.442 390 E N -0.819 119.322 120.200 -0.098 0.000 2.077 390 E HA -0.211 4.139 4.350 0.000 0.000 0.193 390 E C 2.096 178.589 176.600 -0.179 0.000 0.989 390 E CA 0.979 57.294 56.400 -0.141 0.000 0.800 390 E CB -0.056 29.541 29.700 -0.171 0.000 0.746 390 E HN 0.554 nan 8.360 nan 0.000 0.452 391 H N 0.348 119.379 119.070 -0.064 0.000 2.389 391 H HA -0.072 4.484 4.556 0.000 0.000 0.299 391 H C 2.211 177.447 175.328 -0.154 0.000 1.081 391 H CA 0.825 56.804 56.048 -0.115 0.000 1.345 391 H CB -0.037 29.595 29.762 -0.216 0.000 1.393 391 H HN 0.149 nan 8.280 nan 0.000 0.520 392 I N 1.253 121.749 120.570 -0.122 0.000 2.286 392 I HA -0.228 3.942 4.170 0.000 0.000 0.248 392 I C 2.519 178.632 176.117 -0.006 0.000 1.115 392 I CA 1.041 62.292 61.300 -0.082 0.000 1.392 392 I CB -0.687 37.279 38.000 -0.057 0.000 1.065 392 I HN 0.216 nan 8.210 nan 0.000 0.418 393 K N 1.403 121.801 120.400 -0.004 0.000 2.025 393 K HA -0.150 4.170 4.320 0.000 0.000 0.207 393 K C 2.277 178.886 176.600 0.015 0.000 1.049 393 K CA 1.192 57.488 56.287 0.015 0.000 0.933 393 K CB -0.116 32.393 32.500 0.015 0.000 0.714 393 K HN 0.223 nan 8.250 nan 0.000 0.438 394 L N 1.045 122.277 121.223 0.016 0.000 2.083 394 L HA -0.185 4.156 4.340 0.000 0.000 0.209 394 L C 2.477 179.363 176.870 0.028 0.000 1.083 394 L CA 1.017 55.872 54.840 0.026 0.000 0.752 394 L CB -0.310 41.775 42.059 0.043 0.000 0.899 394 L HN 0.244 nan 8.230 nan 0.000 0.433 395 I N -0.539 120.051 120.570 0.034 0.000 2.163 395 I HA -0.309 3.861 4.170 0.000 0.000 0.240 395 I C 2.437 178.574 176.117 0.033 0.000 1.081 395 I CA 1.355 62.679 61.300 0.041 0.000 1.353 395 I CB -0.212 37.823 38.000 0.058 0.000 1.054 395 I HN 0.196 nan 8.210 nan 0.000 0.407 396 L N 0.570 121.811 121.223 0.031 0.000 2.017 396 L HA -0.218 4.123 4.340 0.000 0.000 0.208 396 L C 2.819 179.689 176.870 0.001 0.000 1.073 396 L CA 1.487 56.342 54.840 0.026 0.000 0.745 396 L CB -0.644 41.433 42.059 0.030 0.000 0.894 396 L HN 0.244 nan 8.230 nan 0.000 0.432 397 A N -0.057 122.762 122.820 -0.003 0.000 1.972 397 A HA -0.138 4.183 4.320 0.000 0.000 0.219 397 A C 2.350 179.907 177.584 -0.046 0.000 1.169 397 A CA 1.725 53.749 52.037 -0.022 0.000 0.635 397 A CB -1.145 17.851 19.000 -0.006 0.000 0.810 397 A HN 0.478 nan 8.150 nan 0.000 0.446 398 G N -0.624 108.154 108.800 -0.037 0.000 2.394 398 G HA2 0.065 4.026 3.960 0.000 0.000 0.214 398 G HA3 0.065 4.026 3.960 0.000 0.000 0.214 398 G C 1.751 176.553 174.900 -0.163 0.000 1.176 398 G CA 1.226 46.282 45.100 -0.074 0.000 0.786 398 G HN 0.762 nan 8.290 nan 0.000 0.533 399 A N 0.468 123.229 122.820 -0.098 0.000 1.933 399 A HA 0.098 4.418 4.320 0.000 0.000 0.218 399 A C 2.424 179.929 177.584 -0.130 0.000 1.175 399 A CA 1.171 53.145 52.037 -0.105 0.000 0.628 399 A CB -0.411 18.579 19.000 -0.017 0.000 0.814 399 A HN 0.354 nan 8.150 nan 0.000 0.444 400 L N -1.236 119.926 121.223 -0.101 0.000 2.017 400 L HA -0.199 4.141 4.340 0.000 0.000 0.208 400 L C 2.902 179.656 176.870 -0.195 0.000 1.073 400 L CA 1.556 56.328 54.840 -0.113 0.000 0.745 400 L CB -0.402 41.593 42.059 -0.107 0.000 0.894 400 L HN 0.376 nan 8.230 nan 0.000 0.432 401 R N -0.223 120.142 120.500 -0.226 0.000 2.105 401 R HA -0.173 4.167 4.340 0.000 0.000 0.239 401 R C 2.192 178.208 176.300 -0.473 0.000 1.135 401 R CA 1.414 57.352 56.100 -0.271 0.000 0.967 401 R CB -0.288 29.904 30.300 -0.180 0.000 0.861 401 R HN 0.375 nan 8.270 nan 0.000 0.442 402 I N -0.128 120.066 120.570 -0.628 0.000 2.233 402 I HA -0.210 3.961 4.170 0.000 0.000 0.243 402 I C 2.534 178.506 176.117 -0.241 0.000 1.093 402 I CA 1.076 62.001 61.300 -0.624 0.000 1.380 402 I CB -0.322 37.361 38.000 -0.527 0.000 1.067 402 I HN 0.175 nan 8.210 nan 0.000 0.413 403 A N 0.397 123.128 122.820 -0.149 0.000 1.902 403 A HA -0.299 4.021 4.320 0.000 0.000 0.217 403 A C 1.980 179.588 177.584 0.041 0.000 1.181 403 A CA 2.341 54.367 52.037 -0.018 0.000 0.623 403 A CB -0.796 18.243 19.000 0.064 0.000 0.818 403 A HN 0.445 nan 8.150 nan 0.000 0.443 404 D N -0.727 119.650 120.400 -0.037 0.000 2.123 404 D HA -0.200 4.441 4.640 0.000 0.000 0.196 404 D C 1.955 178.219 176.300 -0.061 0.000 0.992 404 D CA 1.699 55.657 54.000 -0.069 0.000 0.833 404 D CB -0.037 40.618 40.800 -0.240 0.000 0.954 404 D HN 0.291 nan 8.370 nan 0.000 0.455 405 K N -0.239 120.098 120.400 -0.105 0.000 2.147 405 K HA -0.064 4.256 4.320 0.000 0.000 0.205 405 K C 1.764 178.343 176.600 -0.034 0.000 1.049 405 K CA 0.943 57.156 56.287 -0.124 0.000 0.936 405 K CB -0.377 32.033 32.500 -0.150 0.000 0.722 405 K HN 0.110 nan 8.250 nan 0.000 0.446 406 V N 0.289 120.217 119.914 0.024 0.000 2.273 406 V HA -0.122 3.998 4.120 0.000 0.000 0.242 406 V C 2.260 178.366 176.094 0.020 0.000 1.035 406 V CA 1.864 64.214 62.300 0.083 0.000 1.013 406 V CB -0.492 31.445 31.823 0.190 0.000 0.652 406 V HN 0.384 nan 8.190 nan 0.000 0.452 407 E N 0.640 120.867 120.200 0.046 0.000 1.998 407 E HA -0.212 4.138 4.350 0.000 0.000 0.196 407 E C 2.532 179.114 176.600 -0.030 0.000 1.003 407 E CA 2.179 58.577 56.400 -0.004 0.000 0.829 407 E CB -0.846 28.932 29.700 0.130 0.000 0.777 407 E HN 0.366 nan 8.360 nan 0.000 0.460 408 S N -1.183 114.537 115.700 0.034 0.000 2.355 408 S HA -0.038 4.433 4.470 0.000 0.000 0.222 408 S C 1.942 176.533 174.600 -0.014 0.000 1.031 408 S CA 1.433 59.643 58.200 0.016 0.000 0.993 408 S CB -0.751 62.465 63.200 0.026 0.000 0.859 408 S HN 0.437 nan 8.310 nan 0.000 0.453 409 G N 0.546 109.327 108.800 -0.030 0.000 2.848 409 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 409 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 409 G C 0.352 175.256 174.900 0.007 0.000 1.152 409 G CA 0.069 45.151 45.100 -0.030 0.000 0.789 409 G HN 0.445 nan 8.290 nan 0.000 0.531 410 K N 0.253 120.647 120.400 -0.011 0.000 2.975 410 K HA -0.159 4.161 4.320 0.000 0.000 0.257 410 K C -0.094 176.543 176.600 0.062 0.000 1.005 410 K CA 1.122 57.408 56.287 -0.003 0.000 0.738 410 K CB -2.793 29.715 32.500 0.015 0.000 1.236 410 K HN 0.425 nan 8.250 nan 0.000 0.483 411 T N 0.563 115.161 114.554 0.074 0.000 2.823 411 T HA 0.356 4.706 4.350 0.000 0.000 0.279 411 T C 0.236 175.038 174.700 0.169 0.000 0.998 411 T CA -0.513 61.667 62.100 0.134 0.000 0.994 411 T CB 1.815 70.766 68.868 0.138 0.000 0.960 411 T HN 0.046 nan 8.240 nan 0.000 0.448 412 S N 1.915 117.740 115.700 0.208 0.000 2.576 412 S HA 0.503 4.974 4.470 0.000 0.000 0.276 412 S C 0.187 174.954 174.600 0.279 0.000 1.339 412 S CA -0.788 57.553 58.200 0.236 0.000 1.039 412 S CB 0.582 63.932 63.200 0.250 0.000 0.902 412 S HN 0.690 nan 8.310 nan 0.000 0.516 413 V N 0.467 120.551 119.914 0.282 0.000 2.709 413 V HA 0.763 4.883 4.120 0.000 0.000 0.308 413 V C -0.733 175.531 176.094 0.284 0.000 1.062 413 V CA -0.842 61.663 62.300 0.341 0.000 0.901 413 V CB 1.619 33.694 31.823 0.420 0.000 1.003 413 V HN 0.492 nan 8.190 nan 0.000 0.425 414 V N 4.881 124.960 119.914 0.275 0.000 2.394 414 V HA 0.559 4.680 4.120 0.000 0.000 0.282 414 V C 0.011 176.234 176.094 0.215 0.000 1.031 414 V CA -0.401 62.039 62.300 0.233 0.000 0.881 414 V CB 1.563 33.518 31.823 0.221 0.000 0.982 414 V HN 0.813 nan 8.190 nan 0.000 0.451 415 V N 6.021 126.036 119.914 0.168 0.000 2.459 415 V HA 0.647 4.767 4.120 0.000 0.000 0.295 415 V C -0.129 176.041 176.094 0.126 0.000 1.029 415 V CA -0.398 61.969 62.300 0.111 0.000 0.874 415 V CB 1.258 33.108 31.823 0.045 0.000 0.985 415 V HN 1.100 nan 8.190 nan 0.000 0.438 416 H N 2.392 121.491 119.070 0.048 0.000 2.948 416 H HA 0.761 5.317 4.556 0.000 0.000 0.315 416 H C -0.722 174.618 175.328 0.019 0.000 1.360 416 H CA -0.104 55.953 56.048 0.015 0.000 1.125 416 H CB 1.834 31.597 29.762 0.001 0.000 1.844 416 H HN 0.587 nan 8.280 nan 0.000 0.529 417 S N 0.467 116.335 115.700 0.280 0.000 4.261 417 S HA 0.306 4.776 4.470 0.000 0.000 0.232 417 S C 0.634 175.358 174.600 0.208 0.000 1.122 417 S CA 0.083 58.398 58.200 0.192 0.000 1.487 417 S CB 0.732 63.976 63.200 0.073 0.000 1.550 417 S HN 0.470 nan 8.310 nan 0.000 0.699 418 S N 1.537 117.268 115.700 0.051 0.000 2.357 418 S HA 0.182 4.652 4.470 0.000 0.000 0.209 418 S C 0.763 175.254 174.600 -0.182 0.000 1.023 418 S CA 0.888 59.069 58.200 -0.031 0.000 0.933 418 S CB -0.534 62.654 63.200 -0.020 0.000 0.897 418 S HN 0.652 nan 8.310 nan 0.000 0.529 419 D N 0.449 120.654 120.400 -0.325 0.000 2.339 419 D HA 0.216 4.856 4.640 0.000 0.000 0.217 419 D C 1.167 177.066 176.300 -0.668 0.000 1.050 419 D CA 0.577 54.132 54.000 -0.742 0.000 0.856 419 D CB 0.096 40.037 40.800 -1.431 0.000 0.922 419 D HN 0.506 nan 8.370 nan 0.000 0.518 420 G N 1.738 110.376 108.800 -0.269 0.000 2.258 420 G HA2 -0.258 3.702 3.960 0.000 0.000 0.274 420 G HA3 -0.258 3.702 3.960 0.000 0.000 0.274 420 G C 0.410 175.359 174.900 0.082 0.000 1.021 420 G CA 0.766 45.830 45.100 -0.059 0.000 0.798 420 G HN 0.404 nan 8.290 nan 0.000 0.507 421 W N -1.443 119.891 121.300 0.057 0.000 2.324 421 W HA 0.561 5.221 4.660 0.000 0.000 0.316 421 W C 0.406 176.968 176.519 0.073 0.000 0.927 421 W CA -0.379 57.002 57.345 0.059 0.000 1.438 421 W CB 0.024 29.551 29.460 0.112 0.000 1.085 421 W HN 0.039 nan 8.180 nan 0.000 0.532 422 D N 0.736 121.378 120.400 0.404 0.000 3.040 422 D HA 0.113 4.753 4.640 0.000 0.000 0.221 422 D C 1.815 178.156 176.300 0.068 0.000 1.515 422 D CA 0.266 54.439 54.000 0.288 0.000 1.379 422 D CB 0.140 41.142 40.800 0.336 0.000 0.992 422 D HN -0.122 nan 8.370 nan 0.000 0.234 423 R N 0.650 121.202 120.500 0.086 0.000 2.105 423 R HA -0.045 4.296 4.340 0.000 0.000 0.239 423 R C 2.235 178.516 176.300 -0.032 0.000 1.135 423 R CA 1.483 57.606 56.100 0.039 0.000 0.967 423 R CB -0.332 29.997 30.300 0.049 0.000 0.861 423 R HN 0.138 nan 8.270 nan 0.000 0.442 424 T N 0.591 115.119 114.554 -0.043 0.000 2.788 424 T HA -0.143 4.208 4.350 0.000 0.000 0.268 424 T C 1.850 176.411 174.700 -0.232 0.000 1.044 424 T CA 1.436 63.483 62.100 -0.090 0.000 1.139 424 T CB -0.164 68.680 68.868 -0.040 0.000 0.867 424 T HN 0.403 nan 8.240 nan 0.000 0.454 425 A N 1.016 123.605 122.820 -0.384 0.000 1.968 425 A HA -0.090 4.231 4.320 0.000 0.000 0.217 425 A C 2.245 179.368 177.584 -0.769 0.000 1.169 425 A CA 1.182 52.727 52.037 -0.820 0.000 0.638 425 A CB -0.461 17.696 19.000 -1.405 0.000 0.812 425 A HN 0.531 nan 8.150 nan 0.000 0.446 426 Q N -0.380 119.205 119.800 -0.358 0.000 2.079 426 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 426 Q C 2.050 178.079 176.000 0.047 0.000 0.974 426 Q CA 1.393 57.229 55.803 0.056 0.000 0.840 426 Q CB -0.294 28.561 28.738 0.194 0.000 0.898 426 Q HN 0.670 nan 8.270 nan 0.000 0.430 427 L N 0.303 121.499 121.223 -0.045 0.000 2.005 427 L HA -0.174 4.166 4.340 0.000 0.000 0.207 427 L C 2.836 179.651 176.870 -0.091 0.000 1.072 427 L CA 1.648 56.457 54.840 -0.052 0.000 0.744 427 L CB -1.088 40.929 42.059 -0.070 0.000 0.895 427 L HN 0.412 nan 8.230 nan 0.000 0.433 428 T N -2.451 112.008 114.554 -0.159 0.000 2.652 428 T HA -0.213 4.138 4.350 0.000 0.000 0.267 428 T C 2.070 176.668 174.700 -0.169 0.000 1.039 428 T CA 1.622 63.615 62.100 -0.177 0.000 1.153 428 T CB -0.852 67.861 68.868 -0.258 0.000 0.863 428 T HN 0.442 nan 8.240 nan 0.000 0.428 429 S N 2.188 117.768 115.700 -0.199 0.000 2.382 429 S HA 0.008 4.478 4.470 0.000 0.000 0.228 429 S C 2.155 176.828 174.600 0.121 0.000 1.027 429 S CA 1.093 59.226 58.200 -0.112 0.000 0.991 429 S CB -1.017 62.083 63.200 -0.168 0.000 0.823 429 S HN 0.501 nan 8.310 nan 0.000 0.469 430 L N 1.168 122.517 121.223 0.211 0.000 2.109 430 L HA 0.040 4.380 4.340 0.000 0.000 0.207 430 L C 3.139 180.053 176.870 0.074 0.000 1.086 430 L CA 1.070 56.052 54.840 0.236 0.000 0.760 430 L CB -0.726 41.467 42.059 0.223 0.000 0.910 430 L HN 0.464 nan 8.230 nan 0.000 0.437 431 A N -0.343 122.465 122.820 -0.019 0.000 1.930 431 A HA -0.195 4.126 4.320 0.000 0.000 0.217 431 A C 2.251 179.729 177.584 -0.176 0.000 1.175 431 A CA 1.479 53.463 52.037 -0.090 0.000 0.627 431 A CB -0.418 18.507 19.000 -0.124 0.000 0.815 431 A HN 0.343 nan 8.150 nan 0.000 0.443 432 M N -0.792 118.687 119.600 -0.202 0.000 2.229 432 M HA 0.003 4.483 4.480 0.000 0.000 0.264 432 M C 1.879 178.147 176.300 -0.053 0.000 1.063 432 M CA 1.025 56.140 55.300 -0.309 0.000 1.114 432 M CB -0.289 32.111 32.600 -0.333 0.000 1.387 432 M HN 0.336 nan 8.290 nan 0.000 0.420 433 L N -0.679 120.574 121.223 0.050 0.000 2.291 433 L HA -0.102 4.238 4.340 0.000 0.000 0.214 433 L C 2.289 179.172 176.870 0.022 0.000 1.120 433 L CA 0.837 55.779 54.840 0.170 0.000 0.799 433 L CB -0.169 42.080 42.059 0.317 0.000 0.925 433 L HN 0.390 nan 8.230 nan 0.000 0.446 434 M N -1.286 118.287 119.600 -0.046 0.000 2.334 434 M HA -0.083 4.397 4.480 0.000 0.000 0.266 434 M C 1.879 178.067 176.300 -0.186 0.000 1.082 434 M CA 1.303 56.534 55.300 -0.114 0.000 1.141 434 M CB 0.184 32.760 32.600 -0.040 0.000 1.380 434 M HN 0.198 nan 8.290 nan 0.000 0.440 435 L N -1.535 119.545 121.223 -0.239 0.000 2.357 435 L HA 0.106 4.446 4.340 0.000 0.000 0.211 435 L C 0.556 177.307 176.870 -0.198 0.000 1.075 435 L CA 0.240 54.901 54.840 -0.298 0.000 0.830 435 L CB 0.131 41.792 42.059 -0.664 0.000 0.996 435 L HN 0.066 nan 8.230 nan 0.000 0.467 436 D N 0.042 120.326 120.400 -0.193 0.000 2.440 436 D HA 0.194 4.834 4.640 0.000 0.000 0.239 436 D C 0.916 177.157 176.300 -0.098 0.000 1.084 436 D CA -0.116 53.861 54.000 -0.037 0.000 0.843 436 D CB 2.193 42.974 40.800 -0.031 0.000 1.097 436 D HN 0.063 nan 8.370 nan 0.000 0.531 437 G N 2.823 111.528 108.800 -0.159 0.000 2.462 437 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 437 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 437 G C 1.210 175.987 174.900 -0.205 0.000 1.121 437 G CA 0.633 45.508 45.100 -0.376 0.000 0.758 437 G HN 0.600 nan 8.290 nan 0.000 0.559 438 Y N 0.927 121.079 120.300 -0.246 0.000 2.128 438 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 438 Y C 2.422 178.245 175.900 -0.128 0.000 1.154 438 Y CA 1.452 59.420 58.100 -0.220 0.000 1.149 438 Y CB -0.626 37.639 38.460 -0.324 0.000 0.976 438 Y HN 0.366 nan 8.280 nan 0.000 0.505 439 Y N 0.138 120.370 120.300 -0.112 0.000 2.483 439 Y HA -0.153 4.398 4.550 0.000 0.000 0.291 439 Y C 2.085 178.016 175.900 0.052 0.000 1.143 439 Y CA 0.793 58.833 58.100 -0.101 0.000 1.289 439 Y CB -0.190 38.305 38.460 0.058 0.000 0.983 439 Y HN 0.080 nan 8.280 nan 0.000 0.556 440 R N 0.252 120.767 120.500 0.025 0.000 2.310 440 R HA 0.024 4.364 4.340 0.000 0.000 0.202 440 R C 0.853 177.002 176.300 -0.252 0.000 0.933 440 R CA 0.581 56.624 56.100 -0.096 0.000 1.054 440 R CB -0.237 29.743 30.300 -0.534 0.000 0.985 440 R HN 0.173 nan 8.270 nan 0.000 0.489 441 T N -2.575 111.845 114.554 -0.222 0.000 2.918 441 T HA 0.289 4.639 4.350 0.000 0.000 0.283 441 T C 1.549 176.157 174.700 -0.154 0.000 1.001 441 T CA -0.727 61.176 62.100 -0.328 0.000 1.041 441 T CB 1.391 70.106 68.868 -0.256 0.000 1.028 441 T HN -0.124 nan 8.240 nan 0.000 0.511 442 I N 0.803 121.240 120.570 -0.221 0.000 2.118 442 I HA -0.208 3.962 4.170 0.000 0.000 0.241 442 I C 3.028 179.034 176.117 -0.184 0.000 1.070 442 I CA 1.505 62.665 61.300 -0.233 0.000 1.327 442 I CB -0.338 37.456 38.000 -0.343 0.000 1.034 442 I HN 0.701 nan 8.210 nan 0.000 0.405 443 R N 0.532 120.919 120.500 -0.188 0.000 2.115 443 R HA -0.070 4.270 4.340 0.000 0.000 0.230 443 R C 2.405 178.559 176.300 -0.243 0.000 1.111 443 R CA 1.252 57.237 56.100 -0.190 0.000 0.976 443 R CB -0.628 29.616 30.300 -0.093 0.000 0.870 443 R HN 0.459 nan 8.270 nan 0.000 0.445 444 G N 0.662 109.240 108.800 -0.370 0.000 2.402 444 G HA2 -0.279 3.682 3.960 0.000 0.000 0.216 444 G HA3 -0.279 3.682 3.960 0.000 0.000 0.216 444 G C 1.186 176.006 174.900 -0.133 0.000 1.162 444 G CA 0.199 44.889 45.100 -0.682 0.000 0.777 444 G HN 0.209 nan 8.290 nan 0.000 0.539 445 F N 1.763 121.646 119.950 -0.112 0.000 2.146 445 F HA 0.016 4.543 4.527 0.000 0.000 0.298 445 F C 2.727 178.437 175.800 -0.150 0.000 1.096 445 F CA 1.750 59.762 58.000 0.021 0.000 1.275 445 F CB -0.114 38.979 39.000 0.155 0.000 1.008 445 F HN 0.276 nan 8.300 nan 0.000 0.480 446 E N -0.482 119.517 120.200 -0.335 0.000 2.077 446 E HA -0.189 4.161 4.350 0.000 0.000 0.193 446 E C 2.303 178.558 176.600 -0.575 0.000 0.989 446 E CA 1.588 57.434 56.400 -0.922 0.000 0.800 446 E CB -0.481 28.345 29.700 -1.456 0.000 0.746 446 E HN 0.279 nan 8.360 nan 0.000 0.452 447 V N 1.539 121.261 119.914 -0.321 0.000 2.343 447 V HA -0.238 3.882 4.120 0.000 0.000 0.247 447 V C 2.293 178.235 176.094 -0.252 0.000 1.051 447 V CA 1.342 63.550 62.300 -0.154 0.000 1.036 447 V CB -0.428 31.487 31.823 0.154 0.000 0.654 447 V HN 0.203 nan 8.190 nan 0.000 0.451 448 L N 0.148 121.236 121.223 -0.226 0.000 1.989 448 L HA -0.134 4.206 4.340 0.000 0.000 0.211 448 L C 2.393 179.128 176.870 -0.224 0.000 1.071 448 L CA 1.971 56.612 54.840 -0.332 0.000 0.749 448 L CB -0.607 41.206 42.059 -0.410 0.000 0.890 448 L HN 0.143 nan 8.230 nan 0.000 0.431 449 V N -0.095 119.679 119.914 -0.233 0.000 2.287 449 V HA -0.256 3.864 4.120 0.000 0.000 0.248 449 V C 2.621 178.775 176.094 0.100 0.000 1.053 449 V CA 1.941 64.269 62.300 0.047 0.000 1.027 449 V CB -0.794 31.095 31.823 0.110 0.000 0.646 449 V HN 0.475 nan 8.190 nan 0.000 0.447 450 E N 0.057 120.210 120.200 -0.078 0.000 2.153 450 E HA -0.224 4.126 4.350 0.000 0.000 0.194 450 E C 2.100 178.525 176.600 -0.291 0.000 0.988 450 E CA 1.226 57.552 56.400 -0.123 0.000 0.811 450 E CB -0.099 29.503 29.700 -0.163 0.000 0.746 450 E HN 0.617 nan 8.360 nan 0.000 0.466 451 K N 0.722 120.826 120.400 -0.493 0.000 1.992 451 K HA -0.090 4.230 4.320 0.000 0.000 0.210 451 K C 1.922 178.582 176.600 0.100 0.000 1.036 451 K CA 0.738 56.803 56.287 -0.371 0.000 0.946 451 K CB 0.153 32.419 32.500 -0.390 0.000 0.742 451 K HN -0.161 nan 8.250 nan 0.000 0.442 452 E N -0.420 119.782 120.200 0.004 0.000 2.204 452 E HA -0.158 4.192 4.350 0.000 0.000 0.194 452 E C 1.742 178.234 176.600 -0.180 0.000 0.989 452 E CA 1.005 57.336 56.400 -0.114 0.000 0.824 452 E CB -0.003 29.477 29.700 -0.365 0.000 0.756 452 E HN 0.434 nan 8.360 nan 0.000 0.477 453 W N 0.125 121.470 121.300 0.076 0.000 2.846 453 W HA 0.196 4.856 4.660 0.000 0.000 0.273 453 W C 2.220 178.978 176.519 0.398 0.000 1.081 453 W CA -0.172 57.305 57.345 0.221 0.000 1.692 453 W CB -0.727 28.903 29.460 0.282 0.000 1.106 453 W HN -0.089 nan 8.180 nan 0.000 0.577 454 L N 0.391 121.928 121.223 0.522 0.000 1.961 454 L HA -0.208 4.132 4.340 0.000 0.000 0.209 454 L C 2.764 179.801 176.870 0.278 0.000 1.075 454 L CA 1.906 56.972 54.840 0.377 0.000 0.749 454 L CB -1.487 40.675 42.059 0.171 0.000 0.890 454 L HN 0.045 nan 8.230 nan 0.000 0.433 455 S N -0.183 115.630 115.700 0.189 0.000 2.383 455 S HA -0.216 4.255 4.470 0.000 0.000 0.229 455 S C 1.807 176.407 174.600 -0.001 0.000 1.030 455 S CA 1.279 59.540 58.200 0.103 0.000 1.002 455 S CB -0.863 62.386 63.200 0.081 0.000 0.829 455 S HN 0.302 nan 8.310 nan 0.000 0.467 456 F N 2.283 122.299 119.950 0.111 0.000 2.802 456 F HA 0.324 4.851 4.527 0.000 0.000 0.300 456 F C 1.856 177.789 175.800 0.222 0.000 1.168 456 F CA 0.501 58.546 58.000 0.076 0.000 1.433 456 F CB -0.051 38.923 39.000 -0.045 0.000 1.115 456 F HN 0.498 nan 8.300 nan 0.000 0.582 457 G N 0.053 109.062 108.800 0.349 0.000 2.141 457 G HA2 -0.305 3.655 3.960 0.000 0.000 0.195 457 G HA3 -0.305 3.655 3.960 0.000 0.000 0.195 457 G C -0.139 174.890 174.900 0.215 0.000 1.012 457 G CA -0.276 45.015 45.100 0.319 0.000 0.696 457 G HN 0.492 nan 8.290 nan 0.000 0.508 458 H N 0.803 119.962 119.070 0.148 0.000 2.767 458 H HA 0.525 5.081 4.556 0.000 0.000 0.316 458 H C 1.171 176.383 175.328 -0.193 0.000 1.059 458 H CA -0.249 55.747 56.048 -0.086 0.000 1.461 458 H CB 0.452 30.172 29.762 -0.071 0.000 1.475 458 H HN 0.270 nan 8.280 nan 0.000 0.531 459 R N 5.733 125.689 120.500 -0.908 0.000 3.710 459 R HA 0.014 4.354 4.340 0.000 0.000 0.201 459 R C 0.391 176.355 176.300 -0.561 0.000 1.641 459 R CA -0.063 55.655 56.100 -0.637 0.000 1.390 459 R CB -0.355 29.516 30.300 -0.716 0.000 1.341 459 R HN 0.656 nan 8.270 nan 0.000 0.728 460 F N 0.853 120.653 119.950 -0.251 0.000 2.095 460 F HA -0.281 4.247 4.527 0.000 0.000 0.298 460 F C 2.728 178.428 175.800 -0.168 0.000 1.104 460 F CA 1.518 59.460 58.000 -0.096 0.000 1.232 460 F CB -0.190 38.889 39.000 0.132 0.000 0.987 460 F HN 0.318 nan 8.300 nan 0.000 0.475 461 Q N 0.574 120.441 119.800 0.113 0.000 2.061 461 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 461 Q C 2.048 177.978 176.000 -0.117 0.000 0.984 461 Q CA 1.771 57.578 55.803 0.006 0.000 0.846 461 Q CB -0.622 28.204 28.738 0.148 0.000 0.902 461 Q HN 0.430 nan 8.270 nan 0.000 0.421 462 L N -0.125 121.027 121.223 -0.119 0.000 2.072 462 L HA -0.035 4.305 4.340 0.000 0.000 0.205 462 L C 2.004 178.797 176.870 -0.128 0.000 1.079 462 L CA 1.599 56.363 54.840 -0.126 0.000 0.752 462 L CB -0.262 41.696 42.059 -0.168 0.000 0.906 462 L HN 0.111 nan 8.230 nan 0.000 0.436 463 R N -1.094 119.300 120.500 -0.176 0.000 2.189 463 R HA 0.057 4.397 4.340 0.000 0.000 0.218 463 R C 1.901 178.190 176.300 -0.019 0.000 1.074 463 R CA 1.208 57.245 56.100 -0.104 0.000 0.991 463 R CB -0.385 29.823 30.300 -0.153 0.000 0.883 463 R HN 0.340 nan 8.270 nan 0.000 0.457 464 V N -1.000 118.866 119.914 -0.080 0.000 3.263 464 V HA 0.187 4.308 4.120 0.000 0.000 0.248 464 V C 1.080 177.142 176.094 -0.053 0.000 1.145 464 V CA 0.815 63.100 62.300 -0.025 0.000 1.107 464 V CB 0.014 31.781 31.823 -0.093 0.000 0.797 464 V HN 0.493 nan 8.190 nan 0.000 0.467 465 G N 1.434 110.159 108.800 -0.125 0.000 2.291 465 G HA2 -0.221 3.739 3.960 0.000 0.000 0.271 465 G HA3 -0.221 3.739 3.960 0.000 0.000 0.271 465 G C -0.120 174.831 174.900 0.085 0.000 1.099 465 G CA -0.185 44.905 45.100 -0.017 0.000 0.919 465 G HN 0.547 nan 8.290 nan 0.000 0.496 466 H N -0.184 118.984 119.070 0.164 0.000 3.125 466 H HA 0.287 4.843 4.556 0.000 0.000 0.310 466 H C 1.758 177.196 175.328 0.184 0.000 0.980 466 H CA 1.360 57.520 56.048 0.185 0.000 1.422 466 H CB 0.406 30.281 29.762 0.188 0.000 1.432 466 H HN 1.383 nan 8.280 nan 0.000 0.577 467 G N 3.291 112.300 108.800 0.349 0.000 2.309 467 G HA2 -0.282 3.678 3.960 0.000 0.000 0.286 467 G HA3 -0.282 3.678 3.960 0.000 0.000 0.286 467 G C 0.155 175.245 174.900 0.318 0.000 1.002 467 G CA 0.788 46.078 45.100 0.317 0.000 0.786 467 G HN 0.753 nan 8.290 nan 0.000 0.511 468 D N -0.189 120.369 120.400 0.264 0.000 2.308 468 D HA 0.295 4.935 4.640 0.000 0.000 0.242 468 D C 1.547 177.724 176.300 -0.206 0.000 1.059 468 D CA -0.515 53.522 54.000 0.061 0.000 0.830 468 D CB 0.742 41.559 40.800 0.029 0.000 1.161 468 D HN 0.357 nan 8.370 nan 0.000 0.494 469 K N 2.368 122.453 120.400 -0.525 0.000 2.486 469 K HA -0.056 4.264 4.320 0.000 0.000 0.194 469 K C 0.530 176.800 176.600 -0.550 0.000 1.033 469 K CA -0.113 55.505 56.287 -1.115 0.000 1.004 469 K CB 0.015 31.983 32.500 -0.886 0.000 0.798 469 K HN 0.017 nan 8.250 nan 0.000 0.495 470 N N 2.965 121.472 118.700 -0.321 0.000 2.819 470 N HA -0.074 4.666 4.740 0.000 0.000 0.284 470 N C 0.941 176.306 175.510 -0.242 0.000 1.196 470 N CA -0.227 52.657 53.050 -0.277 0.000 1.114 470 N CB -0.091 38.284 38.487 -0.186 0.000 1.437 470 N HN 0.348 nan 8.380 nan 0.000 0.518 471 H N 1.025 120.012 119.070 -0.138 0.000 2.456 471 H HA -0.071 4.485 4.556 0.000 0.000 0.296 471 H C 0.940 176.254 175.328 -0.023 0.000 1.079 471 H CA 1.238 57.248 56.048 -0.064 0.000 1.322 471 H CB -0.010 29.727 29.762 -0.042 0.000 1.388 471 H HN 0.455 nan 8.280 nan 0.000 0.538 472 A N 1.200 123.783 122.820 -0.394 0.000 2.238 472 A HA -0.049 4.271 4.320 0.000 0.000 0.208 472 A C 0.659 178.204 177.584 -0.064 0.000 1.177 472 A CA 0.076 52.027 52.037 -0.143 0.000 0.804 472 A CB -0.226 18.642 19.000 -0.221 0.000 0.823 472 A HN 0.334 nan 8.150 nan 0.000 0.482 473 D N 0.766 121.122 120.400 -0.073 0.000 2.581 473 D HA 0.125 4.765 4.640 0.000 0.000 0.238 473 D C 1.159 177.480 176.300 0.035 0.000 1.145 473 D CA 0.790 54.775 54.000 -0.024 0.000 0.866 473 D CB 0.798 41.582 40.800 -0.027 0.000 1.151 473 D HN 0.217 nan 8.370 nan 0.000 0.500 474 A N 4.008 126.868 122.820 0.066 0.000 2.235 474 A HA -0.075 4.245 4.320 0.000 0.000 0.208 474 A C 1.443 179.137 177.584 0.183 0.000 1.172 474 A CA 0.360 52.490 52.037 0.156 0.000 0.786 474 A CB 0.194 19.294 19.000 0.166 0.000 0.804 474 A HN 0.509 nan 8.150 nan 0.000 0.479 475 D N -0.135 120.320 120.400 0.091 0.000 2.350 475 D HA 0.034 4.674 4.640 0.000 0.000 0.213 475 D C 0.353 176.657 176.300 0.007 0.000 1.031 475 D CA 0.225 54.249 54.000 0.041 0.000 0.861 475 D CB 0.098 40.908 40.800 0.017 0.000 0.926 475 D HN 0.398 nan 8.370 nan 0.000 0.520 476 R N 0.677 121.197 120.500 0.032 0.000 2.316 476 R HA 0.344 4.685 4.340 0.000 0.000 0.314 476 R C -0.086 176.255 176.300 0.068 0.000 1.069 476 R CA 0.151 56.276 56.100 0.042 0.000 0.959 476 R CB 1.133 31.466 30.300 0.056 0.000 0.987 476 R HN -0.162 nan 8.270 nan 0.000 0.446 477 S N 2.693 118.445 115.700 0.086 0.000 2.533 477 S HA 0.348 4.819 4.470 0.000 0.000 0.271 477 S C -2.537 172.182 174.600 0.198 0.000 1.143 477 S CA -1.347 56.928 58.200 0.125 0.000 0.891 477 S CB 1.706 64.946 63.200 0.067 0.000 1.105 477 S HN 0.460 nan 8.310 nan 0.000 0.468 478 P HA 0.166 nan 4.420 nan 0.000 0.237 478 P C 0.989 178.483 177.300 0.324 0.000 1.723 478 P CA -0.123 63.183 63.100 0.342 0.000 0.882 478 P CB -0.270 31.705 31.700 0.458 0.000 1.810 479 V N -0.488 119.598 119.914 0.287 0.000 2.261 479 V HA -0.234 3.886 4.120 0.000 0.000 0.246 479 V C 2.119 178.368 176.094 0.258 0.000 1.047 479 V CA 1.695 64.168 62.300 0.289 0.000 1.015 479 V CB -1.418 30.624 31.823 0.366 0.000 0.642 479 V HN 0.157 nan 8.190 nan 0.000 0.446 480 F N 0.411 120.336 119.950 -0.042 0.000 2.234 480 F HA -0.120 4.408 4.527 0.000 0.000 0.299 480 F C 2.022 177.758 175.800 -0.106 0.000 1.087 480 F CA 1.334 59.111 58.000 -0.371 0.000 1.340 480 F CB -0.236 38.501 39.000 -0.438 0.000 1.031 480 F HN 0.116 nan 8.300 nan 0.000 0.500 481 L N 0.555 121.817 121.223 0.064 0.000 2.017 481 L HA -0.211 4.130 4.340 0.000 0.000 0.208 481 L C 2.259 179.215 176.870 0.144 0.000 1.073 481 L CA 1.878 56.743 54.840 0.042 0.000 0.745 481 L CB -1.073 41.129 42.059 0.238 0.000 0.894 481 L HN 0.225 nan 8.230 nan 0.000 0.432 482 Q N -1.353 118.595 119.800 0.247 0.000 2.084 482 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 482 Q C 2.180 178.251 176.000 0.120 0.000 0.978 482 Q CA 1.982 57.907 55.803 0.204 0.000 0.844 482 Q CB -0.475 28.313 28.738 0.083 0.000 0.898 482 Q HN 0.582 nan 8.270 nan 0.000 0.426 483 F N 1.751 121.660 119.950 -0.068 0.000 2.046 483 F HA -0.270 4.257 4.527 0.000 0.000 0.297 483 F C 1.925 177.609 175.800 -0.194 0.000 1.123 483 F CA 1.271 59.203 58.000 -0.113 0.000 1.199 483 F CB -0.348 38.498 39.000 -0.257 0.000 0.972 483 F HN -0.031 nan 8.300 nan 0.000 0.474 484 I N 0.895 121.072 120.570 -0.656 0.000 2.264 484 I HA -0.297 3.873 4.170 0.000 0.000 0.248 484 I C 2.366 178.271 176.117 -0.352 0.000 1.111 484 I CA 1.873 62.782 61.300 -0.652 0.000 1.382 484 I CB -1.541 36.138 38.000 -0.534 0.000 1.060 484 I HN 0.322 nan 8.210 nan 0.000 0.418 485 D N 0.666 121.032 120.400 -0.055 0.000 2.104 485 D HA -0.186 4.455 4.640 0.000 0.000 0.194 485 D C 2.313 178.625 176.300 0.020 0.000 0.994 485 D CA 1.413 55.517 54.000 0.174 0.000 0.830 485 D CB 0.052 41.163 40.800 0.519 0.000 0.959 485 D HN 0.312 nan 8.370 nan 0.000 0.452 486 C N -0.031 119.236 119.300 -0.054 0.000 2.425 486 C HA -0.060 4.401 4.460 0.000 0.000 0.277 486 C C 2.974 177.843 174.990 -0.202 0.000 1.280 486 C CA 0.346 59.318 59.018 -0.076 0.000 1.744 486 C CB -0.869 26.852 27.740 -0.031 0.000 1.989 486 C HN 0.248 nan 8.230 nan 0.000 0.491 487 V N -0.708 118.971 119.914 -0.392 0.000 2.407 487 V HA -0.234 3.886 4.120 0.000 0.000 0.248 487 V C 2.066 177.876 176.094 -0.474 0.000 1.055 487 V CA 2.058 64.091 62.300 -0.444 0.000 1.049 487 V CB -0.667 30.811 31.823 -0.575 0.000 0.662 487 V HN 0.794 nan 8.190 nan 0.000 0.455 488 W N 0.874 121.777 121.300 -0.662 0.000 2.355 488 W HA -0.166 4.494 4.660 0.000 0.000 0.309 488 W C 2.529 178.737 176.519 -0.519 0.000 1.206 488 W CA 1.631 58.510 57.345 -0.776 0.000 1.284 488 W CB -0.289 28.305 29.460 -1.444 0.000 1.145 488 W HN 0.170 nan 8.180 nan 0.000 0.502 489 Q N 0.059 119.582 119.800 -0.462 0.000 2.077 489 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 489 Q C 2.189 177.944 176.000 -0.408 0.000 0.989 489 Q CA 2.414 57.936 55.803 -0.468 0.000 0.853 489 Q CB -1.136 27.525 28.738 -0.127 0.000 0.907 489 Q HN 0.476 nan 8.270 nan 0.000 0.418 490 M N -0.334 119.112 119.600 -0.257 0.000 2.296 490 M HA -0.105 4.375 4.480 0.000 0.000 0.265 490 M C 2.096 178.372 176.300 -0.040 0.000 1.064 490 M CA 1.102 56.393 55.300 -0.014 0.000 1.109 490 M CB -0.365 32.288 32.600 0.089 0.000 1.396 490 M HN 0.097 nan 8.290 nan 0.000 0.430 491 T N 0.034 114.300 114.554 -0.480 0.000 2.904 491 T HA -0.026 4.324 4.350 0.000 0.000 0.267 491 T C 1.984 176.440 174.700 -0.407 0.000 1.059 491 T CA 0.955 62.758 62.100 -0.495 0.000 1.137 491 T CB 0.023 68.486 68.868 -0.675 0.000 0.879 491 T HN 0.234 nan 8.240 nan 0.000 0.467 492 R N 0.906 121.013 120.500 -0.654 0.000 2.073 492 R HA 0.072 4.413 4.340 0.000 0.000 0.229 492 R C 2.364 178.434 176.300 -0.382 0.000 1.120 492 R CA 1.172 56.925 56.100 -0.578 0.000 0.967 492 R CB -0.346 29.461 30.300 -0.821 0.000 0.862 492 R HN 0.545 nan 8.270 nan 0.000 0.436 493 Q N -1.106 118.465 119.800 -0.381 0.000 2.378 493 Q HA 0.007 4.347 4.340 0.000 0.000 0.205 493 Q C -0.316 175.066 176.000 -1.029 0.000 0.954 493 Q CA 0.690 56.134 55.803 -0.599 0.000 0.901 493 Q CB 0.361 28.769 28.738 -0.549 0.000 0.981 493 Q HN 0.144 nan 8.270 nan 0.000 0.483 494 F N -0.045 119.832 119.950 -0.121 0.000 2.794 494 F HA 0.252 4.779 4.527 0.000 0.000 0.353 494 F C -1.860 173.866 175.800 -0.124 0.000 1.371 494 F CA -1.906 56.002 58.000 -0.154 0.000 1.173 494 F CB 1.399 40.244 39.000 -0.259 0.000 1.693 494 F HN -0.098 nan 8.300 nan 0.000 0.606 495 P HA -0.169 nan 4.420 nan 0.000 0.222 495 P C 1.150 178.456 177.300 0.011 0.000 1.142 495 P CA 1.646 64.733 63.100 -0.021 0.000 0.788 495 P CB 0.059 31.732 31.700 -0.044 0.000 0.767 496 T N -5.400 109.152 114.554 -0.005 0.000 3.010 496 T HA 0.460 4.811 4.350 0.000 0.000 0.257 496 T C 1.816 176.476 174.700 -0.067 0.000 1.020 496 T CA 0.403 62.505 62.100 0.004 0.000 0.938 496 T CB -0.340 68.554 68.868 0.043 0.000 1.049 496 T HN -0.033 nan 8.240 nan 0.000 0.522 497 A N 0.850 123.511 122.820 -0.266 0.000 2.014 497 A HA 0.411 4.732 4.320 0.000 0.000 0.218 497 A C 0.295 177.529 177.584 -0.584 0.000 1.163 497 A CA 0.285 51.961 52.037 -0.601 0.000 0.652 497 A CB -0.515 17.866 19.000 -1.031 0.000 0.808 497 A HN 0.526 nan 8.150 nan 0.000 0.449 498 F N -0.944 118.841 119.950 -0.276 0.000 2.443 498 F HA 0.386 4.913 4.527 0.000 0.000 0.335 498 F C 1.166 176.570 175.800 -0.661 0.000 1.104 498 F CA -0.746 56.872 58.000 -0.636 0.000 1.013 498 F CB 1.491 39.814 39.000 -1.129 0.000 1.136 498 F HN 0.235 nan 8.300 nan 0.000 0.470 499 E N 2.555 122.173 120.200 -0.969 0.000 2.285 499 E HA -0.081 4.270 4.350 0.000 0.000 0.194 499 E C -0.008 176.308 176.600 -0.473 0.000 0.997 499 E CA 0.450 56.251 56.400 -0.998 0.000 0.845 499 E CB 0.169 29.087 29.700 -1.303 0.000 0.782 499 E HN 0.446 nan 8.360 nan 0.000 0.491 500 F N 0.968 120.713 119.950 -0.342 0.000 2.408 500 F HA 0.401 4.928 4.527 0.000 0.000 0.325 500 F C -0.012 175.729 175.800 -0.099 0.000 1.082 500 F CA -1.397 56.392 58.000 -0.352 0.000 1.032 500 F CB 0.169 38.666 39.000 -0.838 0.000 1.259 500 F HN -0.151 nan 8.300 nan 0.000 0.503 501 N N -0.735 118.192 118.700 0.378 0.000 2.592 501 N HA 0.212 4.953 4.740 0.000 0.000 0.292 501 N C 0.347 176.123 175.510 0.443 0.000 1.260 501 N CA -0.671 52.581 53.050 0.336 0.000 0.910 501 N CB 1.760 40.402 38.487 0.259 0.000 1.257 501 N HN 0.900 nan 8.380 nan 0.000 0.569 502 E N -0.219 120.207 120.200 0.376 0.000 2.130 502 E HA -0.320 4.030 4.350 0.000 0.000 0.196 502 E C 1.278 178.128 176.600 0.417 0.000 0.998 502 E CA 1.337 57.989 56.400 0.419 0.000 0.806 502 E CB -0.228 29.739 29.700 0.445 0.000 0.738 502 E HN 0.691 nan 8.360 nan 0.000 0.459 503 Y N 0.028 120.495 120.300 0.279 0.000 2.315 503 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 503 Y C 1.782 177.931 175.900 0.415 0.000 1.154 503 Y CA 1.739 59.993 58.100 0.257 0.000 1.229 503 Y CB -0.413 38.139 38.460 0.155 0.000 0.980 503 Y HN 0.221 nan 8.280 nan 0.000 0.540 504 F N -0.342 119.801 119.950 0.321 0.000 2.163 504 F HA -0.134 4.393 4.527 0.000 0.000 0.297 504 F C 1.744 177.520 175.800 -0.040 0.000 1.094 504 F CA 1.471 59.598 58.000 0.212 0.000 1.290 504 F CB -0.476 38.621 39.000 0.162 0.000 1.017 504 F HN -0.007 nan 8.300 nan 0.000 0.483 505 L N -0.053 121.127 121.223 -0.073 0.000 2.027 505 L HA -0.187 4.154 4.340 0.000 0.000 0.206 505 L C 2.506 179.302 176.870 -0.122 0.000 1.074 505 L CA 1.299 56.014 54.840 -0.208 0.000 0.745 505 L CB -0.747 41.288 42.059 -0.041 0.000 0.898 505 L HN 0.138 nan 8.230 nan 0.000 0.433 506 I N -0.374 120.193 120.570 -0.004 0.000 2.226 506 I HA -0.279 3.892 4.170 0.000 0.000 0.245 506 I C 2.515 178.522 176.117 -0.183 0.000 1.100 506 I CA 1.487 62.714 61.300 -0.122 0.000 1.374 506 I CB -0.516 37.442 38.000 -0.070 0.000 1.057 506 I HN 0.277 nan 8.210 nan 0.000 0.413 507 T N 1.127 115.550 114.554 -0.219 0.000 2.746 507 T HA -0.114 4.236 4.350 0.000 0.000 0.267 507 T C 1.935 176.553 174.700 -0.137 0.000 1.039 507 T CA 1.265 63.256 62.100 -0.181 0.000 1.142 507 T CB -0.215 68.600 68.868 -0.089 0.000 0.866 507 T HN 0.249 nan 8.240 nan 0.000 0.444 508 I N 0.627 121.063 120.570 -0.225 0.000 2.286 508 I HA -0.141 4.029 4.170 0.000 0.000 0.248 508 I C 2.161 178.193 176.117 -0.141 0.000 1.115 508 I CA 1.221 62.436 61.300 -0.141 0.000 1.392 508 I CB -0.291 37.597 38.000 -0.187 0.000 1.065 508 I HN 0.230 nan 8.210 nan 0.000 0.418 509 L N -0.119 120.960 121.223 -0.240 0.000 2.109 509 L HA -0.177 4.163 4.340 0.000 0.000 0.207 509 L C 2.076 178.776 176.870 -0.284 0.000 1.086 509 L CA 0.992 55.625 54.840 -0.345 0.000 0.760 509 L CB -0.577 41.172 42.059 -0.516 0.000 0.910 509 L HN 0.235 nan 8.230 nan 0.000 0.437 510 D N -0.888 119.408 120.400 -0.174 0.000 2.117 510 D HA -0.163 4.478 4.640 0.000 0.000 0.198 510 D C 2.032 178.238 176.300 -0.158 0.000 0.982 510 D CA 1.216 55.137 54.000 -0.131 0.000 0.828 510 D CB -0.086 40.586 40.800 -0.213 0.000 0.967 510 D HN 0.347 nan 8.370 nan 0.000 0.464 511 H N 0.031 119.126 119.070 0.043 0.000 2.548 511 H HA 0.029 4.585 4.556 0.000 0.000 0.268 511 H C 2.050 177.444 175.328 0.109 0.000 0.975 511 H CA 0.076 56.202 56.048 0.130 0.000 1.195 511 H CB 0.109 29.996 29.762 0.209 0.000 1.397 511 H HN 0.125 nan 8.280 nan 0.000 0.572 512 L N -0.178 121.025 121.223 -0.034 0.000 2.131 512 L HA -0.141 4.199 4.340 0.000 0.000 0.210 512 L C 1.488 178.371 176.870 0.021 0.000 1.092 512 L CA 1.587 56.269 54.840 -0.263 0.000 0.759 512 L CB -0.574 41.074 42.059 -0.685 0.000 0.903 512 L HN 0.110 nan 8.230 nan 0.000 0.435 513 Y N -1.202 119.191 120.300 0.154 0.000 2.479 513 Y HA -0.003 4.547 4.550 0.000 0.000 0.283 513 Y C 2.793 178.781 175.900 0.146 0.000 1.109 513 Y CA 0.345 58.553 58.100 0.180 0.000 1.239 513 Y CB -0.247 38.280 38.460 0.112 0.000 1.108 513 Y HN 0.341 nan 8.280 nan 0.000 0.548 514 S N -0.268 115.598 115.700 0.278 0.000 2.383 514 S HA -0.253 4.217 4.470 0.000 0.000 0.229 514 S C 1.257 175.994 174.600 0.228 0.000 1.030 514 S CA 0.948 59.281 58.200 0.220 0.000 1.002 514 S CB -1.027 62.372 63.200 0.332 0.000 0.829 514 S HN 0.547 nan 8.310 nan 0.000 0.467 515 C N 0.077 119.478 119.300 0.168 0.000 4.497 515 C HA -0.105 4.355 4.460 0.000 0.000 0.292 515 C C 1.227 176.252 174.990 0.058 0.000 1.366 515 C CA 0.418 59.462 59.018 0.044 0.000 1.987 515 C CB -3.029 24.729 27.740 0.030 0.000 1.241 515 C HN 0.778 nan 8.230 nan 0.000 0.788 516 L N -0.759 120.452 121.223 -0.020 0.000 2.249 516 L HA 0.412 4.752 4.340 0.000 0.000 0.207 516 L C 0.752 177.182 176.870 -0.733 0.000 1.090 516 L CA 1.700 56.264 54.840 -0.460 0.000 0.802 516 L CB -0.142 41.396 42.059 -0.869 0.000 0.947 516 L HN 0.322 nan 8.230 nan 0.000 0.453 517 F N -1.580 118.224 119.950 -0.244 0.000 2.541 517 F HA 0.553 5.080 4.527 0.000 0.000 0.331 517 F C 1.454 177.103 175.800 -0.252 0.000 1.057 517 F CA -0.402 57.436 58.000 -0.270 0.000 0.975 517 F CB 1.236 39.970 39.000 -0.443 0.000 1.246 517 F HN -0.249 nan 8.300 nan 0.000 0.484 518 G N -0.467 108.341 108.800 0.013 0.000 3.042 518 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 518 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 518 G C 1.098 176.007 174.900 0.014 0.000 1.166 518 G CA 0.231 45.334 45.100 0.004 0.000 0.767 518 G HN 0.665 nan 8.290 nan 0.000 0.546 519 T N 0.916 115.273 114.554 -0.329 0.000 2.699 519 T HA -0.134 4.216 4.350 0.000 0.000 0.268 519 T C 1.201 175.417 174.700 -0.808 0.000 1.036 519 T CA 0.927 62.568 62.100 -0.766 0.000 1.147 519 T CB -0.302 67.675 68.868 -1.485 0.000 0.862 519 T HN 0.351 nan 8.240 nan 0.000 0.446 520 F N 0.953 120.689 119.950 -0.356 0.000 2.837 520 F HA 0.424 4.952 4.527 0.000 0.000 0.298 520 F C 0.318 176.075 175.800 -0.072 0.000 1.161 520 F CA -0.639 57.091 58.000 -0.449 0.000 1.353 520 F CB -0.122 38.602 39.000 -0.460 0.000 0.951 520 F HN -0.006 nan 8.300 nan 0.000 0.508 521 L N -1.040 120.228 121.223 0.074 0.000 2.365 521 L HA 0.612 4.953 4.340 0.000 0.000 0.267 521 L C 0.394 177.391 176.870 0.212 0.000 1.033 521 L CA -0.869 54.082 54.840 0.185 0.000 0.802 521 L CB 1.271 43.383 42.059 0.088 0.000 1.267 521 L HN 0.168 nan 8.230 nan 0.000 0.457 522 C N 0.266 119.709 119.300 0.237 0.000 0.168 522 C HA -0.198 4.262 4.460 0.000 0.000 0.017 522 C C 0.994 176.081 174.990 0.162 0.000 0.171 522 C CA -0.638 58.478 59.018 0.164 0.000 0.499 522 C CB -0.905 26.902 27.740 0.112 0.000 3.212 522 C HN 1.029 nan 8.230 nan 0.000 1.118 523 N N 0.479 119.226 118.700 0.079 0.000 2.171 523 N HA 0.202 4.942 4.740 0.000 0.000 0.212 523 N C -0.152 175.368 175.510 0.016 0.000 1.184 523 N CA 0.940 53.998 53.050 0.015 0.000 0.888 523 N CB 0.737 39.164 38.487 -0.099 0.000 1.038 523 N HN 1.062 nan 8.380 nan 0.000 0.517 524 S N -1.706 114.026 115.700 0.053 0.000 2.595 524 S HA 0.239 4.710 4.470 0.000 0.000 0.270 524 S C 0.525 175.141 174.600 0.027 0.000 1.145 524 S CA -0.749 57.485 58.200 0.056 0.000 0.825 524 S CB 2.185 65.394 63.200 0.016 0.000 1.107 524 S HN -0.019 nan 8.310 nan 0.000 0.461 525 E N 0.558 120.776 120.200 0.030 0.000 2.051 525 E HA -0.247 4.103 4.350 0.000 0.000 0.192 525 E C 1.874 178.380 176.600 -0.156 0.000 0.991 525 E CA 1.564 57.974 56.400 0.017 0.000 0.799 525 E CB -0.237 29.536 29.700 0.122 0.000 0.748 525 E HN 0.687 nan 8.360 nan 0.000 0.449 526 Q N 0.379 119.889 119.800 -0.485 0.000 2.014 526 Q HA -0.308 4.032 4.340 0.000 0.000 0.207 526 Q C 2.273 178.101 176.000 -0.286 0.000 0.993 526 Q CA 2.162 57.509 55.803 -0.759 0.000 0.850 526 Q CB -0.118 28.069 28.738 -0.919 0.000 0.916 526 Q HN 0.386 nan 8.270 nan 0.000 0.417 527 Q N -0.271 119.427 119.800 -0.171 0.000 2.077 527 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 527 Q C 2.156 178.131 176.000 -0.041 0.000 0.989 527 Q CA 1.740 57.499 55.803 -0.073 0.000 0.853 527 Q CB -0.062 28.660 28.738 -0.026 0.000 0.907 527 Q HN 0.350 nan 8.270 nan 0.000 0.418 528 R N -0.734 119.747 120.500 -0.032 0.000 2.237 528 R HA -0.074 4.266 4.340 0.000 0.000 0.219 528 R C 2.090 178.349 176.300 -0.069 0.000 1.080 528 R CA 0.844 56.926 56.100 -0.030 0.000 0.995 528 R CB -0.153 30.145 30.300 -0.004 0.000 0.875 528 R HN 0.303 nan 8.270 nan 0.000 0.462 529 G N 1.035 109.798 108.800 -0.062 0.000 2.408 529 G HA2 -0.178 3.782 3.960 0.000 0.000 0.213 529 G HA3 -0.178 3.782 3.960 0.000 0.000 0.213 529 G C 1.216 176.094 174.900 -0.037 0.000 1.177 529 G CA 0.076 45.151 45.100 -0.043 0.000 0.802 529 G HN 0.182 nan 8.290 nan 0.000 0.533 530 K N 0.338 120.715 120.400 -0.037 0.000 2.211 530 K HA -0.009 4.311 4.320 0.000 0.000 0.203 530 K C 1.909 178.498 176.600 -0.020 0.000 1.050 530 K CA 0.857 57.130 56.287 -0.023 0.000 0.945 530 K CB 0.093 32.578 32.500 -0.026 0.000 0.732 530 K HN 0.139 nan 8.250 nan 0.000 0.451 531 E N 0.679 120.870 120.200 -0.014 0.000 2.489 531 E HA -0.058 4.292 4.350 0.000 0.000 0.193 531 E C -0.195 176.413 176.600 0.014 0.000 1.057 531 E CA 0.034 56.444 56.400 0.017 0.000 0.866 531 E CB -0.332 29.412 29.700 0.073 0.000 0.916 531 E HN 0.183 nan 8.360 nan 0.000 0.500 532 N N 0.824 119.497 118.700 -0.045 0.000 2.699 532 N HA -0.212 4.528 4.740 0.000 0.000 0.256 532 N C 0.502 175.917 175.510 -0.158 0.000 0.993 532 N CA 0.130 53.123 53.050 -0.096 0.000 0.759 532 N CB -1.209 37.243 38.487 -0.057 0.000 0.906 532 N HN 0.200 nan 8.380 nan 0.000 0.541 533 L N -0.341 120.731 121.223 -0.252 0.000 2.083 533 L HA -0.107 4.233 4.340 0.000 0.000 0.209 533 L C -0.531 175.860 176.870 -0.799 0.000 1.083 533 L CA 1.315 55.912 54.840 -0.404 0.000 0.752 533 L CB -1.072 40.731 42.059 -0.427 0.000 0.899 533 L HN 0.302 nan 8.230 nan 0.000 0.433 534 P HA -0.169 nan 4.420 nan 0.000 0.219 534 P C 1.188 178.153 177.300 -0.559 0.000 1.146 534 P CA 1.254 63.506 63.100 -1.413 0.000 0.808 534 P CB 0.079 31.280 31.700 -0.830 0.000 0.779 535 K N -1.439 118.772 120.400 -0.315 0.000 2.361 535 K HA 0.185 4.505 4.320 0.000 0.000 0.194 535 K C 1.661 178.222 176.600 -0.065 0.000 1.032 535 K CA 0.454 56.663 56.287 -0.129 0.000 1.048 535 K CB 0.310 32.757 32.500 -0.087 0.000 0.842 535 K HN 0.200 nan 8.250 nan 0.000 0.526 536 R N 0.331 120.788 120.500 -0.072 0.000 2.344 536 R HA 0.067 4.407 4.340 0.000 0.000 0.209 536 R C 0.508 176.770 176.300 -0.064 0.000 0.886 536 R CA 0.393 56.507 56.100 0.022 0.000 1.040 536 R CB 0.815 31.238 30.300 0.205 0.000 1.114 536 R HN 0.119 nan 8.270 nan 0.000 0.547 537 T N -2.581 111.914 114.554 -0.097 0.000 2.901 537 T HA 0.536 4.886 4.350 0.000 0.000 0.293 537 T C -0.239 174.626 174.700 0.274 0.000 1.084 537 T CA -0.789 61.274 62.100 -0.062 0.000 1.008 537 T CB 2.185 70.927 68.868 -0.210 0.000 1.170 537 T HN -0.245 nan 8.240 nan 0.000 0.509 538 V N 1.860 121.924 119.914 0.250 0.000 2.567 538 V HA 0.564 4.685 4.120 0.000 0.000 0.289 538 V C 0.801 177.013 176.094 0.196 0.000 1.049 538 V CA -0.695 61.804 62.300 0.332 0.000 0.969 538 V CB 1.559 33.607 31.823 0.374 0.000 0.995 538 V HN 1.098 nan 8.190 nan 0.000 0.471 539 S N 2.778 118.291 115.700 -0.313 0.000 2.545 539 S HA 0.204 4.674 4.470 0.000 0.000 0.275 539 S C 0.874 174.872 174.600 -1.003 0.000 1.299 539 S CA -0.620 56.930 58.200 -1.083 0.000 1.048 539 S CB 0.736 62.983 63.200 -1.588 0.000 0.938 539 S HN 0.688 nan 8.310 nan 0.000 0.496 540 L N 6.305 126.611 121.223 -1.528 0.000 2.079 540 L HA 0.000 4.341 4.340 0.000 0.000 0.210 540 L C 1.653 177.712 176.870 -1.351 0.000 1.081 540 L CA 1.905 55.458 54.840 -2.145 0.000 0.752 540 L CB -0.801 40.128 42.059 -1.883 0.000 0.896 540 L HN 0.904 nan 8.230 nan 0.000 0.433 541 W N -0.816 120.023 121.300 -0.768 0.000 2.392 541 W HA -0.155 4.505 4.660 0.000 0.000 0.279 541 W C 2.556 178.779 176.519 -0.494 0.000 1.225 541 W CA 0.432 57.455 57.345 -0.537 0.000 1.233 541 W CB -0.675 28.535 29.460 -0.417 0.000 1.122 541 W HN 0.099 nan 8.180 nan 0.000 0.561 542 S N 0.067 115.535 115.700 -0.386 0.000 2.368 542 S HA -0.287 4.183 4.470 0.000 0.000 0.225 542 S C 1.508 175.726 174.600 -0.637 0.000 1.030 542 S CA 1.642 59.628 58.200 -0.356 0.000 0.999 542 S CB -0.830 62.204 63.200 -0.277 0.000 0.844 542 S HN 0.405 nan 8.310 nan 0.000 0.459 543 Y N 2.240 121.902 120.300 -1.063 0.000 2.163 543 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 543 Y C 1.830 177.526 175.900 -0.340 0.000 1.136 543 Y CA 0.937 58.436 58.100 -1.001 0.000 1.147 543 Y CB -0.700 37.379 38.460 -0.636 0.000 0.987 543 Y HN 0.177 nan 8.280 nan 0.000 0.509 544 I N 0.679 120.842 120.570 -0.678 0.000 2.090 544 I HA -0.369 3.801 4.170 0.000 0.000 0.236 544 I C 1.756 177.723 176.117 -0.249 0.000 1.064 544 I CA 1.770 62.667 61.300 -0.672 0.000 1.324 544 I CB -0.668 36.998 38.000 -0.557 0.000 1.044 544 I HN 0.227 nan 8.210 nan 0.000 0.399 545 N N 0.687 119.302 118.700 -0.142 0.000 2.588 545 N HA -0.116 4.624 4.740 0.000 0.000 0.190 545 N C 1.460 176.981 175.510 0.018 0.000 1.094 545 N CA 0.897 53.923 53.050 -0.040 0.000 0.921 545 N CB -0.305 38.166 38.487 -0.027 0.000 0.959 545 N HN 0.237 nan 8.380 nan 0.000 0.448 546 S N -0.117 115.597 115.700 0.022 0.000 2.577 546 S HA 0.183 4.653 4.470 0.000 0.000 0.219 546 S C 0.548 175.242 174.600 0.157 0.000 0.962 546 S CA -0.046 58.229 58.200 0.126 0.000 0.921 546 S CB 0.404 63.756 63.200 0.252 0.000 0.789 546 S HN 0.333 nan 8.310 nan 0.000 0.497 547 Q N 0.166 120.057 119.800 0.151 0.000 2.303 547 Q HA 0.295 4.635 4.340 0.000 0.000 0.303 547 Q C 0.426 176.568 176.000 0.236 0.000 0.831 547 Q CA -0.017 55.895 55.803 0.182 0.000 1.066 547 Q CB 0.177 29.037 28.738 0.204 0.000 1.354 547 Q HN 0.306 nan 8.270 nan 0.000 0.394 548 L N 0.062 121.410 121.223 0.208 0.000 2.270 548 L HA -0.287 4.053 4.340 0.000 0.000 0.217 548 L C 1.531 178.495 176.870 0.157 0.000 1.107 548 L CA 1.320 56.294 54.840 0.224 0.000 0.772 548 L CB -0.231 41.890 42.059 0.104 0.000 0.902 548 L HN 0.329 nan 8.230 nan 0.000 0.439 549 E N 0.183 120.432 120.200 0.081 0.000 2.070 549 E HA -0.225 4.125 4.350 0.000 0.000 0.197 549 E C 1.856 178.432 176.600 -0.041 0.000 1.004 549 E CA 1.487 57.900 56.400 0.022 0.000 0.805 549 E CB -0.295 29.409 29.700 0.008 0.000 0.744 549 E HN 0.464 nan 8.360 nan 0.000 0.451 550 D N -0.475 119.834 120.400 -0.152 0.000 2.178 550 D HA -0.126 4.514 4.640 0.000 0.000 0.201 550 D C 0.810 176.906 176.300 -0.339 0.000 0.980 550 D CA 0.956 54.718 54.000 -0.396 0.000 0.842 550 D CB -0.076 40.309 40.800 -0.691 0.000 0.948 550 D HN 0.275 nan 8.370 nan 0.000 0.472 551 F N 0.456 120.523 119.950 0.195 0.000 2.684 551 F HA 0.217 4.744 4.527 0.000 0.000 0.298 551 F C 0.586 176.420 175.800 0.056 0.000 1.120 551 F CA -0.169 57.958 58.000 0.213 0.000 1.332 551 F CB 0.329 39.466 39.000 0.229 0.000 0.986 551 F HN -0.400 nan 8.300 nan 0.000 0.524 552 T N 0.579 115.220 114.554 0.144 0.000 2.794 552 T HA 0.180 4.531 4.350 0.000 0.000 0.280 552 T C -0.432 174.301 174.700 0.054 0.000 0.987 552 T CA -0.670 61.466 62.100 0.060 0.000 0.993 552 T CB 1.089 69.980 68.868 0.039 0.000 0.939 552 T HN 0.031 nan 8.240 nan 0.000 0.449 553 N N 4.244 122.962 118.700 0.030 0.000 2.422 553 N HA 0.238 4.978 4.740 0.000 0.000 0.264 553 N C -1.137 174.412 175.510 0.066 0.000 1.063 553 N CA -2.192 50.886 53.050 0.047 0.000 0.959 553 N CB 1.191 39.693 38.487 0.024 0.000 1.087 553 N HN 0.194 nan 8.380 nan 0.000 0.483 554 P HA -0.106 nan 4.420 nan 0.000 0.223 554 P C 1.063 178.400 177.300 0.060 0.000 1.151 554 P CA 0.997 64.129 63.100 0.054 0.000 0.787 554 P CB 0.424 32.144 31.700 0.034 0.000 0.788 555 L N -2.261 118.999 121.223 0.062 0.000 2.313 555 L HA 0.014 4.354 4.340 0.000 0.000 0.214 555 L C 1.640 178.546 176.870 0.060 0.000 1.119 555 L CA -0.105 54.764 54.840 0.049 0.000 0.809 555 L CB -0.911 41.171 42.059 0.038 0.000 0.933 555 L HN -0.049 nan 8.230 nan 0.000 0.449 556 Y N 1.143 121.422 120.300 -0.036 0.000 2.788 556 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 556 Y C 1.205 177.091 175.900 -0.023 0.000 1.258 556 Y CA 0.963 59.030 58.100 -0.054 0.000 1.503 556 Y CB 0.668 39.073 38.460 -0.093 0.000 1.325 556 Y HN 0.173 nan 8.280 nan 0.000 0.614 557 G N 1.834 110.052 108.800 -0.970 0.000 2.284 557 G HA2 -0.239 3.721 3.960 0.000 0.000 0.201 557 G HA3 -0.239 3.721 3.960 0.000 0.000 0.201 557 G C 0.292 175.002 174.900 -0.317 0.000 0.998 557 G CA 0.178 44.875 45.100 -0.672 0.000 0.651 557 G HN 1.363 nan 8.290 nan 0.000 0.489 558 S N -0.709 114.878 115.700 -0.189 0.000 2.481 558 S HA 0.633 5.103 4.470 0.000 0.000 0.243 558 S C -0.463 174.153 174.600 0.026 0.000 1.152 558 S CA -0.597 57.560 58.200 -0.071 0.000 1.168 558 S CB 0.206 63.387 63.200 -0.032 0.000 0.835 558 S HN 0.662 nan 8.310 nan 0.000 0.474 559 Y N 2.421 122.632 120.300 -0.148 0.000 2.526 559 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 559 Y C 1.192 177.065 175.900 -0.044 0.000 0.995 559 Y CA -1.037 57.016 58.100 -0.079 0.000 1.304 559 Y CB 1.159 39.570 38.460 -0.081 0.000 1.096 559 Y HN 0.388 nan 8.280 nan 0.000 0.499 560 S N 2.128 117.620 115.700 -0.347 0.000 2.344 560 S HA -0.108 4.363 4.470 0.000 0.000 0.217 560 S C 0.509 174.872 174.600 -0.395 0.000 1.033 560 S CA 0.703 58.696 58.200 -0.345 0.000 1.017 560 S CB -0.447 62.579 63.200 -0.290 0.000 0.941 560 S HN 0.658 nan 8.310 nan 0.000 0.430 561 N N 2.511 120.932 118.700 -0.464 0.000 2.418 561 N HA -0.016 4.725 4.740 0.000 0.000 0.277 561 N C -0.470 175.003 175.510 -0.062 0.000 1.317 561 N CA 0.425 53.288 53.050 -0.311 0.000 0.922 561 N CB -0.167 38.111 38.487 -0.349 0.000 1.194 561 N HN 0.604 nan 8.380 nan 0.000 0.485 562 H N 0.784 119.786 119.070 -0.112 0.000 2.813 562 H HA 0.221 4.777 4.556 0.000 0.000 0.312 562 H C -0.442 174.830 175.328 -0.093 0.000 1.228 562 H CA -0.338 55.680 56.048 -0.051 0.000 1.154 562 H CB 0.423 30.166 29.762 -0.033 0.000 1.418 562 H HN 0.106 nan 8.280 nan 0.000 0.525 563 V N 2.432 122.314 119.914 -0.053 0.000 2.567 563 V HA 0.176 4.297 4.120 0.000 0.000 0.298 563 V C -0.430 175.420 176.094 -0.406 0.000 1.047 563 V CA -0.604 61.542 62.300 -0.256 0.000 0.880 563 V CB 2.452 34.077 31.823 -0.330 0.000 1.009 563 V HN 0.347 nan 8.190 nan 0.000 0.429 564 L N 5.003 125.943 121.223 -0.472 0.000 2.322 564 L HA 0.596 4.936 4.340 0.000 0.000 0.279 564 L C -1.087 175.534 176.870 -0.414 0.000 1.036 564 L CA -0.567 53.907 54.840 -0.611 0.000 0.807 564 L CB 1.706 43.335 42.059 -0.717 0.000 1.226 564 L HN 0.617 nan 8.230 nan 0.000 0.433 565 Y N 3.074 123.215 120.300 -0.265 0.000 2.628 565 Y HA 0.229 4.779 4.550 0.000 0.000 0.354 565 Y C -1.911 174.056 175.900 0.112 0.000 1.061 565 Y CA -2.039 56.029 58.100 -0.053 0.000 1.251 565 Y CB 1.410 39.866 38.460 -0.007 0.000 1.098 565 Y HN 0.436 nan 8.280 nan 0.000 0.626 566 P HA 0.074 nan 4.420 nan 0.000 0.272 566 P C -0.439 176.938 177.300 0.128 0.000 1.240 566 P CA -0.120 63.189 63.100 0.349 0.000 0.791 566 P CB 1.977 33.834 31.700 0.262 0.000 0.978 567 V N 1.007 120.928 119.914 0.011 0.000 2.350 567 V HA 0.373 4.493 4.120 0.000 0.000 0.276 567 V C 0.804 176.857 176.094 -0.068 0.000 1.028 567 V CA -0.609 61.604 62.300 -0.144 0.000 0.860 567 V CB 0.629 32.129 31.823 -0.537 0.000 0.990 567 V HN 0.715 nan 8.190 nan 0.000 0.453 568 A N 4.264 127.064 122.820 -0.034 0.000 2.923 568 A HA 0.647 4.967 4.320 0.000 0.000 0.306 568 A C 0.376 177.982 177.584 0.036 0.000 1.542 568 A CA 0.031 52.075 52.037 0.012 0.000 1.225 568 A CB 0.020 19.023 19.000 0.004 0.000 1.147 568 A HN 0.853 nan 8.150 nan 0.000 0.542 569 S N 1.734 117.493 115.700 0.098 0.000 2.564 569 S HA 0.478 4.948 4.470 0.000 0.000 0.274 569 S C 0.427 175.111 174.600 0.141 0.000 1.124 569 S CA -0.527 57.765 58.200 0.153 0.000 0.869 569 S CB 1.326 64.718 63.200 0.319 0.000 1.105 569 S HN 0.479 nan 8.310 nan 0.000 0.472 570 M N 2.358 122.014 119.600 0.092 0.000 2.700 570 M HA 0.275 4.756 4.480 0.000 0.000 0.249 570 M C 1.544 177.871 176.300 0.045 0.000 1.082 570 M CA 1.218 56.555 55.300 0.062 0.000 1.077 570 M CB -0.330 32.292 32.600 0.037 0.000 1.477 570 M HN 0.722 nan 8.290 nan 0.000 0.529 571 R N -2.261 118.258 120.500 0.032 0.000 2.282 571 R HA 0.160 4.500 4.340 0.000 0.000 0.195 571 R C 1.241 177.389 176.300 -0.253 0.000 0.909 571 R CA 0.474 56.505 56.100 -0.115 0.000 1.039 571 R CB 0.229 30.409 30.300 -0.201 0.000 1.015 571 R HN 0.489 nan 8.270 nan 0.000 0.513 572 H N -0.822 118.259 119.070 0.017 0.000 2.740 572 H HA 0.210 4.766 4.556 0.000 0.000 0.265 572 H C 0.007 175.336 175.328 0.001 0.000 0.978 572 H CA 0.097 56.144 56.048 -0.001 0.000 1.198 572 H CB 0.898 30.652 29.762 -0.012 0.000 1.467 572 H HN -0.012 nan 8.280 nan 0.000 0.511 573 L N 2.294 123.595 121.223 0.131 0.000 2.289 573 L HA 0.265 4.606 4.340 0.000 0.000 0.285 573 L C -0.183 176.784 176.870 0.162 0.000 1.049 573 L CA -0.402 54.513 54.840 0.124 0.000 0.804 573 L CB 1.642 43.778 42.059 0.129 0.000 1.195 573 L HN 0.037 nan 8.230 nan 0.000 0.428 574 E N 2.283 122.616 120.200 0.223 0.000 2.221 574 E HA 0.468 4.819 4.350 0.000 0.000 0.268 574 E C -0.964 175.929 176.600 0.488 0.000 0.933 574 E CA -0.891 55.704 56.400 0.325 0.000 0.809 574 E CB 2.502 32.402 29.700 0.333 0.000 1.190 574 E HN 0.327 nan 8.360 nan 0.000 0.406 575 L N 2.505 124.007 121.223 0.466 0.000 2.360 575 L HA 0.195 4.535 4.340 0.000 0.000 0.276 575 L C -0.753 176.454 176.870 0.561 0.000 1.121 575 L CA -0.231 54.914 54.840 0.508 0.000 0.845 575 L CB 0.314 42.660 42.059 0.478 0.000 1.143 575 L HN 0.635 nan 8.230 nan 0.000 0.452 576 W N 6.412 127.918 121.300 0.344 0.000 1.872 576 W HA 0.123 4.783 4.660 0.000 0.000 0.503 576 W C 0.642 177.100 176.519 -0.102 0.000 0.794 576 W CA -0.399 56.800 57.345 -0.242 0.000 1.972 576 W CB -0.446 28.733 29.460 -0.469 0.000 1.730 576 W HN 0.477 nan 8.180 nan 0.000 0.253 577 V N 4.437 124.447 119.914 0.159 0.000 2.380 577 V HA -0.287 3.833 4.120 0.000 0.000 0.251 577 V C 2.433 178.390 176.094 -0.229 0.000 1.063 577 V CA 2.487 64.785 62.300 -0.003 0.000 1.055 577 V CB -1.250 30.590 31.823 0.029 0.000 0.657 577 V HN 0.644 nan 8.190 nan 0.000 0.455 578 G N -2.227 106.429 108.800 -0.240 0.000 2.501 578 G HA2 -0.297 3.664 3.960 0.000 0.000 0.220 578 G HA3 -0.297 3.664 3.960 0.000 0.000 0.220 578 G C 1.398 175.827 174.900 -0.785 0.000 1.114 578 G CA 1.272 46.150 45.100 -0.371 0.000 0.757 578 G HN 0.621 nan 8.290 nan 0.000 0.559 579 Y N -1.138 118.310 120.300 -1.420 0.000 2.673 579 Y HA 0.290 4.840 4.550 0.000 0.000 0.278 579 Y C 2.148 177.422 175.900 -1.043 0.000 1.127 579 Y CA -0.077 57.112 58.100 -1.519 0.000 1.261 579 Y CB 0.177 37.127 38.460 -2.517 0.000 1.412 579 Y HN 0.140 nan 8.280 nan 0.000 0.496 580 Y N 0.522 120.396 120.300 -0.710 0.000 2.516 580 Y HA 0.152 4.702 4.550 0.000 0.000 0.291 580 Y C 0.499 176.162 175.900 -0.395 0.000 1.131 580 Y CA 0.869 58.665 58.100 -0.506 0.000 1.281 580 Y CB 0.239 38.570 38.460 -0.215 0.000 1.013 580 Y HN -0.021 nan 8.280 nan 0.000 0.554 581 I N 0.730 121.119 120.570 -0.302 0.000 2.864 581 I HA 0.202 4.372 4.170 0.000 0.000 0.328 581 I C 0.460 176.353 176.117 -0.373 0.000 1.436 581 I CA -0.110 61.058 61.300 -0.221 0.000 0.821 581 I CB 0.435 38.365 38.000 -0.116 0.000 2.121 581 I HN 0.089 nan 8.210 nan 0.000 0.582 582 R N -0.464 119.614 120.500 -0.703 0.000 2.362 582 R HA 0.212 4.552 4.340 0.000 0.000 0.227 582 R C 0.569 176.487 176.300 -0.636 0.000 0.905 582 R CA -0.163 55.505 56.100 -0.721 0.000 1.067 582 R CB -0.162 29.578 30.300 -0.933 0.000 1.078 582 R HN 0.473 nan 8.270 nan 0.000 0.516 583 W N 0.789 121.988 121.300 -0.168 0.000 2.737 583 W HA 0.195 4.855 4.660 0.000 0.000 0.262 583 W C 0.627 176.907 176.519 -0.399 0.000 1.282 583 W CA -0.885 56.377 57.345 -0.140 0.000 1.386 583 W CB 0.132 29.625 29.460 0.056 0.000 1.099 583 W HN -0.001 nan 8.180 nan 0.000 0.621 584 N N 2.144 120.581 118.700 -0.439 0.000 2.452 584 N HA 0.025 4.765 4.740 0.000 0.000 0.266 584 N C -2.187 172.981 175.510 -0.570 0.000 1.209 584 N CA -1.033 51.345 53.050 -1.119 0.000 0.929 584 N CB 1.055 39.145 38.487 -0.662 0.000 1.063 584 N HN -0.162 nan 8.380 nan 0.000 0.472 585 P HA 0.060 nan 4.420 nan 0.000 0.285 585 P C -0.126 177.092 177.300 -0.137 0.000 1.521 585 P CA 0.012 63.000 63.100 -0.187 0.000 0.792 585 P CB -0.129 31.537 31.700 -0.056 0.000 1.613 586 R N 0.000 120.394 120.500 -0.177 0.000 2.786 586 R HA 0.000 4.340 4.340 0.000 0.000 0.208 586 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 586 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 586 R HN 0.000 nan 8.270 nan 0.000 0.535