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 3hcn_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.285 176.300 -0.026 0.000 0.893 65 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 65 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 66 K N 3.580 123.966 120.400 -0.024 0.000 2.436 66 K HA 0.125 4.445 4.320 0.000 0.000 0.275 66 K C -1.872 174.711 176.600 -0.028 0.000 0.999 66 K CA -0.973 55.301 56.287 -0.021 0.000 0.980 66 K CB 0.493 32.983 32.500 -0.016 0.000 0.919 66 K HN 0.256 nan 8.250 nan 0.000 0.484 67 P HA -0.052 nan 4.420 nan 0.000 0.263 67 P C -0.754 176.528 177.300 -0.030 0.000 1.195 67 P CA 0.349 63.438 63.100 -0.019 0.000 0.762 67 P CB 1.211 32.922 31.700 0.018 0.000 0.799 68 K N 2.164 122.521 120.400 -0.072 0.000 2.240 68 K HA 0.087 4.407 4.320 0.000 0.000 0.202 68 K C 0.099 176.645 176.600 -0.090 0.000 1.053 68 K CA 0.719 56.952 56.287 -0.090 0.000 0.973 68 K CB 0.408 32.831 32.500 -0.130 0.000 0.924 68 K HN 0.370 nan 8.250 nan 0.000 0.477 69 T N 0.605 115.091 114.554 -0.114 0.000 2.786 69 T HA 0.471 4.822 4.350 0.000 0.000 0.283 69 T C -0.512 174.230 174.700 0.070 0.000 0.992 69 T CA -0.807 61.266 62.100 -0.045 0.000 0.954 69 T CB 1.641 70.482 68.868 -0.045 0.000 0.934 69 T HN 0.289 nan 8.240 nan 0.000 0.440 70 G N 2.055 110.891 108.800 0.060 0.000 2.379 70 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 70 G HA3 0.636 4.596 3.960 0.000 0.000 0.327 70 G C -0.855 174.137 174.900 0.153 0.000 1.145 70 G CA -0.586 44.623 45.100 0.180 0.000 0.905 70 G HN 0.618 nan 8.290 nan 0.000 0.466 71 I N 2.170 122.916 120.570 0.293 0.000 2.390 71 I HA 0.203 4.373 4.170 0.000 0.000 0.283 71 I C -0.367 175.955 176.117 0.343 0.000 1.016 71 I CA -0.642 60.823 61.300 0.274 0.000 1.151 71 I CB 1.786 39.950 38.000 0.272 0.000 1.293 71 I HN 0.271 nan 8.210 nan 0.000 0.458 72 L N 7.734 129.134 121.223 0.295 0.000 2.295 72 L HA 0.456 4.796 4.340 0.000 0.000 0.288 72 L C -0.231 176.799 176.870 0.267 0.000 1.079 72 L CA 0.092 55.109 54.840 0.296 0.000 0.830 72 L CB 0.172 42.428 42.059 0.328 0.000 1.200 72 L HN 0.499 nan 8.230 nan 0.000 0.438 73 M N 6.717 126.430 119.600 0.188 0.000 2.156 73 M HA 0.287 4.767 4.480 0.000 0.000 0.345 73 M C -0.764 175.571 176.300 0.059 0.000 1.398 73 M CA 0.129 55.462 55.300 0.054 0.000 1.148 73 M CB 0.336 32.925 32.600 -0.019 0.000 1.663 73 M HN 0.439 nan 8.290 nan 0.000 0.464 74 L N 4.043 125.320 121.223 0.090 0.000 2.289 74 L HA 0.561 4.901 4.340 0.000 0.000 0.285 74 L C 0.125 177.066 176.870 0.118 0.000 1.049 74 L CA -0.434 54.492 54.840 0.144 0.000 0.804 74 L CB 0.852 43.031 42.059 0.200 0.000 1.195 74 L HN 0.696 nan 8.230 nan 0.000 0.428 75 N N 1.705 120.527 118.700 0.203 0.000 3.046 75 N HA 0.284 5.024 4.740 0.000 0.000 0.243 75 N C 0.197 175.826 175.510 0.199 0.000 1.452 75 N CA -0.601 52.485 53.050 0.059 0.000 0.882 75 N CB 1.604 40.102 38.487 0.018 0.000 1.425 75 N HN 0.655 nan 8.380 nan 0.000 0.517 76 M N -0.074 119.628 119.600 0.169 0.000 2.319 76 M HA 0.279 4.760 4.480 0.000 0.000 0.265 76 M C 0.997 177.293 176.300 -0.005 0.000 1.068 76 M CA 1.432 56.793 55.300 0.102 0.000 1.118 76 M CB -0.534 32.273 32.600 0.344 0.000 1.395 76 M HN 0.592 nan 8.290 nan 0.000 0.435 77 G N 0.034 108.621 108.800 -0.354 0.000 2.698 77 G HA2 0.216 4.176 3.960 0.000 0.000 0.225 77 G HA3 0.216 4.176 3.960 0.000 0.000 0.225 77 G C -0.381 174.271 174.900 -0.413 0.000 1.345 77 G CA -0.613 43.865 45.100 -1.037 0.000 0.871 77 G HN 1.159 nan 8.290 nan 0.000 0.540 78 G N -0.917 107.573 108.800 -0.517 0.000 2.632 78 G HA2 0.833 4.793 3.960 0.000 0.000 0.292 78 G HA3 0.833 4.793 3.960 0.000 0.000 0.292 78 G C -3.199 171.316 174.900 -0.641 0.000 1.465 78 G CA 0.105 44.802 45.100 -0.671 0.000 0.824 78 G HN 0.881 nan 8.290 nan 0.000 0.509 79 P HA 0.126 nan 4.420 nan 0.000 0.271 79 P C 0.468 177.522 177.300 -0.411 0.000 1.233 79 P CA 0.155 62.924 63.100 -0.552 0.000 0.764 79 P CB 2.199 33.521 31.700 -0.629 0.000 0.825 80 E N 2.732 122.811 120.200 -0.201 0.000 2.077 80 E HA -0.097 4.253 4.350 0.000 0.000 0.193 80 E C 0.565 177.092 176.600 -0.120 0.000 0.989 80 E CA 1.175 57.501 56.400 -0.123 0.000 0.800 80 E CB 0.277 29.953 29.700 -0.039 0.000 0.746 80 E HN 0.637 nan 8.360 nan 0.000 0.452 81 T N -3.725 110.764 114.554 -0.109 0.000 2.907 81 T HA 0.310 4.660 4.350 0.000 0.000 0.290 81 T C 1.139 175.787 174.700 -0.088 0.000 1.066 81 T CA -0.808 61.247 62.100 -0.075 0.000 1.012 81 T CB 0.932 69.781 68.868 -0.031 0.000 1.184 81 T HN 0.028 nan 8.240 nan 0.000 0.522 82 L N 0.518 121.717 121.223 -0.040 0.000 2.191 82 L HA 0.088 4.428 4.340 0.000 0.000 0.212 82 L C 2.768 179.645 176.870 0.011 0.000 1.103 82 L CA 1.570 56.404 54.840 -0.010 0.000 0.769 82 L CB -0.869 41.208 42.059 0.029 0.000 0.908 82 L HN 1.009 nan 8.230 nan 0.000 0.438 83 G N -0.908 107.899 108.800 0.011 0.000 2.534 83 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 83 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 83 G C 1.003 175.936 174.900 0.054 0.000 1.128 83 G CA 0.269 45.389 45.100 0.033 0.000 0.784 83 G HN 0.323 nan 8.290 nan 0.000 0.542 84 D N 0.146 120.562 120.400 0.027 0.000 2.340 84 D HA 0.045 4.685 4.640 0.000 0.000 0.220 84 D C 2.440 178.791 176.300 0.085 0.000 1.039 84 D CA -0.030 54.002 54.000 0.053 0.000 0.866 84 D CB 0.669 41.470 40.800 0.002 0.000 0.913 84 D HN 0.171 nan 8.370 nan 0.000 0.523 85 V N 1.202 121.161 119.914 0.075 0.000 2.295 85 V HA -0.261 3.859 4.120 0.000 0.000 0.246 85 V C 2.470 178.708 176.094 0.239 0.000 1.049 85 V CA 1.569 63.963 62.300 0.157 0.000 1.024 85 V CB -0.597 31.317 31.823 0.151 0.000 0.648 85 V HN 0.404 nan 8.190 nan 0.000 0.447 86 H N 0.561 119.706 119.070 0.124 0.000 2.290 86 H HA -0.196 4.360 4.556 0.000 0.000 0.298 86 H C 2.071 177.466 175.328 0.111 0.000 1.087 86 H CA 2.243 58.352 56.048 0.102 0.000 1.291 86 H CB -0.193 29.607 29.762 0.064 0.000 1.369 86 H HN 0.430 nan 8.280 nan 0.000 0.492 87 D N -0.038 120.500 120.400 0.229 0.000 2.178 87 D HA -0.133 4.507 4.640 0.000 0.000 0.202 87 D C 2.108 178.473 176.300 0.109 0.000 0.974 87 D CA 0.580 54.679 54.000 0.165 0.000 0.841 87 D CB -0.610 40.324 40.800 0.224 0.000 0.953 87 D HN 0.346 nan 8.370 nan 0.000 0.478 88 F N 1.777 121.728 119.950 0.003 0.000 2.075 88 F HA -0.123 4.404 4.527 0.000 0.000 0.297 88 F C 2.090 177.842 175.800 -0.080 0.000 1.113 88 F CA 1.161 59.159 58.000 -0.004 0.000 1.218 88 F CB -0.486 38.509 39.000 -0.008 0.000 0.984 88 F HN -0.156 nan 8.300 nan 0.000 0.472 89 L N -0.347 120.749 121.223 -0.212 0.000 2.093 89 L HA -0.171 4.170 4.340 0.000 0.000 0.208 89 L C 2.440 179.207 176.870 -0.171 0.000 1.085 89 L CA 0.791 55.464 54.840 -0.278 0.000 0.755 89 L CB -0.849 41.217 42.059 0.012 0.000 0.904 89 L HN 0.305 nan 8.230 nan 0.000 0.435 90 L N 0.291 121.388 121.223 -0.210 0.000 1.989 90 L HA -0.212 4.128 4.340 0.000 0.000 0.211 90 L C 2.723 179.530 176.870 -0.104 0.000 1.071 90 L CA 1.827 56.576 54.840 -0.151 0.000 0.749 90 L CB -0.527 41.428 42.059 -0.173 0.000 0.890 90 L HN 0.092 nan 8.230 nan 0.000 0.431 91 R N -0.830 119.596 120.500 -0.124 0.000 2.115 91 R HA -0.129 4.211 4.340 0.000 0.000 0.230 91 R C 2.321 178.436 176.300 -0.307 0.000 1.111 91 R CA 1.535 57.591 56.100 -0.072 0.000 0.976 91 R CB -0.553 29.805 30.300 0.096 0.000 0.870 91 R HN 0.438 nan 8.270 nan 0.000 0.445 92 L N -0.094 120.655 121.223 -0.791 0.000 2.027 92 L HA -0.111 4.229 4.340 0.000 0.000 0.206 92 L C 1.628 178.041 176.870 -0.761 0.000 1.074 92 L CA 1.491 55.516 54.840 -1.359 0.000 0.745 92 L CB -0.124 40.969 42.059 -1.609 0.000 0.898 92 L HN 0.047 nan 8.230 nan 0.000 0.433 93 F N -0.603 119.114 119.950 -0.388 0.000 2.604 93 F HA -0.079 4.448 4.527 0.000 0.000 0.298 93 F C 1.925 177.642 175.800 -0.139 0.000 1.131 93 F CA 0.596 58.463 58.000 -0.221 0.000 1.457 93 F CB -0.051 38.844 39.000 -0.175 0.000 1.095 93 F HN 0.052 nan 8.300 nan 0.000 0.574 94 L N -0.876 120.346 121.223 -0.002 0.000 2.509 94 L HA 0.009 4.349 4.340 0.000 0.000 0.222 94 L C 0.418 177.296 176.870 0.013 0.000 1.123 94 L CA 0.053 54.906 54.840 0.022 0.000 0.856 94 L CB -0.179 41.896 42.059 0.025 0.000 0.985 94 L HN -0.132 nan 8.230 nan 0.000 0.456 95 D N 0.876 121.263 120.400 -0.020 0.000 2.348 95 D HA -0.002 4.638 4.640 0.000 0.000 0.259 95 D C 1.149 177.453 176.300 0.008 0.000 1.296 95 D CA 0.229 54.246 54.000 0.029 0.000 0.931 95 D CB 0.708 41.562 40.800 0.089 0.000 1.067 95 D HN 0.068 nan 8.370 nan 0.000 0.503 96 R N 2.369 122.882 120.500 0.022 0.000 2.280 96 R HA -0.032 4.308 4.340 0.000 0.000 0.207 96 R C 0.567 176.870 176.300 0.005 0.000 1.043 96 R CA 0.515 56.622 56.100 0.013 0.000 1.006 96 R CB 0.402 30.714 30.300 0.021 0.000 0.885 96 R HN 0.430 nan 8.270 nan 0.000 0.467 97 D N 0.351 120.758 120.400 0.012 0.000 2.323 97 D HA -0.068 4.572 4.640 0.000 0.000 0.209 97 D C 1.605 177.887 176.300 -0.030 0.000 0.973 97 D CA 0.568 54.568 54.000 -0.000 0.000 0.874 97 D CB 0.352 41.160 40.800 0.013 0.000 0.930 97 D HN 0.124 nan 8.370 nan 0.000 0.521 98 L N 0.054 121.258 121.223 -0.031 0.000 2.262 98 L HA 0.224 4.564 4.340 0.000 0.000 0.197 98 L C 0.504 177.323 176.870 -0.086 0.000 1.073 98 L CA 0.956 55.754 54.840 -0.069 0.000 0.800 98 L CB 0.060 42.074 42.059 -0.075 0.000 0.987 98 L HN -0.111 nan 8.230 nan 0.000 0.470 99 M N -2.176 117.384 119.600 -0.065 0.000 2.569 99 M HA 0.520 5.000 4.480 0.000 0.000 0.279 99 M C -1.137 175.152 176.300 -0.018 0.000 1.253 99 M CA -0.562 54.709 55.300 -0.049 0.000 0.867 99 M CB 1.784 34.363 32.600 -0.036 0.000 1.727 99 M HN -0.244 nan 8.290 nan 0.000 0.467 100 T N 3.137 117.684 114.554 -0.012 0.000 2.770 100 T HA 0.730 5.080 4.350 0.000 0.000 0.283 100 T C -0.687 174.021 174.700 0.014 0.000 0.988 100 T CA -0.520 61.580 62.100 0.000 0.000 0.957 100 T CB 0.812 69.674 68.868 -0.009 0.000 0.930 100 T HN 0.528 nan 8.240 nan 0.000 0.443 101 L N 5.086 126.324 121.223 0.026 0.000 2.370 101 L HA 0.565 4.905 4.340 0.000 0.000 0.266 101 L C -2.084 174.799 176.870 0.022 0.000 1.002 101 L CA -2.592 52.268 54.840 0.033 0.000 0.818 101 L CB 2.530 44.623 42.059 0.056 0.000 1.325 101 L HN 0.380 nan 8.230 nan 0.000 0.418 102 P HA 0.119 nan 4.420 nan 0.000 0.271 102 P C 0.359 177.664 177.300 0.009 0.000 1.218 102 P CA -0.145 62.960 63.100 0.009 0.000 0.780 102 P CB 0.688 32.389 31.700 0.003 0.000 0.901 103 I N -2.242 118.332 120.570 0.007 0.000 3.859 103 I HA -0.337 3.833 4.170 0.000 0.000 0.126 103 I C 1.077 177.203 176.117 0.015 0.000 1.065 103 I CA 0.602 61.906 61.300 0.006 0.000 2.735 103 I CB -1.834 36.164 38.000 -0.004 0.000 1.465 103 I HN 0.431 nan 8.210 nan 0.000 0.341 104 Q N 2.081 121.895 119.800 0.023 0.000 2.096 104 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 104 Q C 1.689 177.711 176.000 0.038 0.000 0.982 104 Q CA 2.686 58.510 55.803 0.035 0.000 0.850 104 Q CB 0.036 28.796 28.738 0.037 0.000 0.901 104 Q HN 0.841 nan 8.270 nan 0.000 0.422 105 N N -0.085 118.633 118.700 0.031 0.000 2.348 105 N HA -0.132 4.608 4.740 0.000 0.000 0.185 105 N C 0.951 176.483 175.510 0.036 0.000 1.019 105 N CA 1.185 54.255 53.050 0.033 0.000 0.880 105 N CB 0.123 38.627 38.487 0.028 0.000 0.965 105 N HN 0.221 nan 8.380 nan 0.000 0.437 106 K N -0.963 119.455 120.400 0.030 0.000 2.313 106 K HA 0.148 4.468 4.320 0.000 0.000 0.197 106 K C 1.246 177.871 176.600 0.043 0.000 1.061 106 K CA 0.048 56.352 56.287 0.029 0.000 0.980 106 K CB 0.159 32.664 32.500 0.008 0.000 0.888 106 K HN 0.014 nan 8.250 nan 0.000 0.502 107 L N 1.479 122.725 121.223 0.039 0.000 2.179 107 L HA 0.091 4.431 4.340 0.000 0.000 0.208 107 L C 2.157 179.071 176.870 0.073 0.000 1.096 107 L CA 1.247 56.123 54.840 0.061 0.000 0.779 107 L CB -0.441 41.640 42.059 0.037 0.000 0.922 107 L HN 0.079 nan 8.230 nan 0.000 0.443 108 A N 0.447 123.296 122.820 0.047 0.000 1.865 108 A HA -0.125 4.196 4.320 0.000 0.000 0.217 108 A C 0.069 177.642 177.584 -0.017 0.000 1.191 108 A CA 2.007 54.058 52.037 0.024 0.000 0.623 108 A CB -2.059 16.987 19.000 0.076 0.000 0.826 108 A HN 0.392 nan 8.150 nan 0.000 0.444 109 P HA -0.185 nan 4.420 nan 0.000 0.216 109 P C 1.439 178.773 177.300 0.056 0.000 1.150 109 P CA 1.290 64.421 63.100 0.052 0.000 0.843 109 P CB -0.141 31.617 31.700 0.096 0.000 0.787 110 F N 0.096 120.011 119.950 -0.059 0.000 2.113 110 F HA -0.141 4.386 4.527 0.000 0.000 0.297 110 F C 2.021 177.739 175.800 -0.136 0.000 1.103 110 F CA 1.406 59.365 58.000 -0.069 0.000 1.248 110 F CB -0.883 38.077 39.000 -0.066 0.000 0.999 110 F HN -0.239 nan 8.300 nan 0.000 0.475 111 I N 0.428 120.786 120.570 -0.352 0.000 2.208 111 I HA -0.322 3.848 4.170 0.000 0.000 0.245 111 I C 2.717 178.462 176.117 -0.621 0.000 1.097 111 I CA 1.219 62.140 61.300 -0.632 0.000 1.363 111 I CB -1.092 36.406 38.000 -0.835 0.000 1.051 111 I HN 0.272 nan 8.210 nan 0.000 0.413 112 A N 0.663 123.206 122.820 -0.460 0.000 1.865 112 A HA -0.226 4.094 4.320 0.000 0.000 0.217 112 A C 2.387 179.848 177.584 -0.205 0.000 1.191 112 A CA 1.609 53.466 52.037 -0.299 0.000 0.623 112 A CB -0.447 18.371 19.000 -0.303 0.000 0.826 112 A HN 0.183 nan 8.150 nan 0.000 0.444 113 K N -0.467 119.858 120.400 -0.125 0.000 2.032 113 K HA -0.150 4.170 4.320 0.000 0.000 0.209 113 K C 2.239 178.770 176.600 -0.116 0.000 1.048 113 K CA 1.718 58.022 56.287 0.027 0.000 0.927 113 K CB -0.407 32.117 32.500 0.041 0.000 0.712 113 K HN 0.572 nan 8.250 nan 0.000 0.441 114 R N 0.573 120.872 120.500 -0.334 0.000 2.148 114 R HA -0.075 4.265 4.340 0.000 0.000 0.227 114 R C 2.036 178.205 176.300 -0.219 0.000 1.103 114 R CA 1.307 57.196 56.100 -0.352 0.000 0.983 114 R CB 0.034 29.931 30.300 -0.672 0.000 0.874 114 R HN 0.009 nan 8.270 nan 0.000 0.451 115 R N -0.812 119.566 120.500 -0.204 0.000 2.290 115 R HA 0.075 4.415 4.340 0.000 0.000 0.197 115 R C 1.409 177.705 176.300 -0.007 0.000 0.913 115 R CA 0.603 56.640 56.100 -0.104 0.000 1.040 115 R CB 0.325 30.554 30.300 -0.119 0.000 0.992 115 R HN 0.147 nan 8.270 nan 0.000 0.500 116 T N 1.449 116.009 114.554 0.010 0.000 2.720 116 T HA -0.082 4.268 4.350 0.000 0.000 0.268 116 T C -1.267 173.478 174.700 0.076 0.000 1.037 116 T CA 1.255 63.403 62.100 0.080 0.000 1.144 116 T CB -0.625 68.317 68.868 0.125 0.000 0.864 116 T HN 0.246 nan 8.240 nan 0.000 0.444 117 P HA -0.082 nan 4.420 nan 0.000 0.215 117 P C 1.508 178.832 177.300 0.040 0.000 1.157 117 P CA 1.130 64.251 63.100 0.036 0.000 0.868 117 P CB -0.011 31.696 31.700 0.012 0.000 0.788 118 K N -0.274 120.141 120.400 0.026 0.000 2.057 118 K HA -0.139 4.182 4.320 0.000 0.000 0.207 118 K C 1.843 178.468 176.600 0.040 0.000 1.049 118 K CA 1.502 57.801 56.287 0.021 0.000 0.931 118 K CB -0.415 32.088 32.500 0.005 0.000 0.714 118 K HN -0.052 nan 8.250 nan 0.000 0.440 119 I N 1.615 122.234 120.570 0.082 0.000 2.439 119 I HA -0.192 3.978 4.170 0.000 0.000 0.251 119 I C 2.259 178.501 176.117 0.208 0.000 1.139 119 I CA 1.296 62.678 61.300 0.137 0.000 1.438 119 I CB -1.222 36.919 38.000 0.235 0.000 1.085 119 I HN 0.319 nan 8.210 nan 0.000 0.427 120 Q N 0.383 120.291 119.800 0.179 0.000 2.084 120 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 120 Q C 2.129 178.210 176.000 0.135 0.000 0.978 120 Q CA 1.732 57.641 55.803 0.177 0.000 0.844 120 Q CB -0.113 28.692 28.738 0.113 0.000 0.898 120 Q HN 0.388 nan 8.270 nan 0.000 0.426 121 E N 0.778 121.026 120.200 0.079 0.000 2.077 121 E HA -0.211 4.140 4.350 0.000 0.000 0.193 121 E C 1.953 178.568 176.600 0.024 0.000 0.989 121 E CA 1.365 57.792 56.400 0.044 0.000 0.800 121 E CB 0.006 29.720 29.700 0.023 0.000 0.746 121 E HN 0.202 nan 8.360 nan 0.000 0.452 122 Q N -0.731 119.066 119.800 -0.006 0.000 2.084 122 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 122 Q C 2.135 178.057 176.000 -0.130 0.000 0.978 122 Q CA 1.485 57.228 55.803 -0.100 0.000 0.844 122 Q CB -0.440 28.188 28.738 -0.184 0.000 0.898 122 Q HN 0.528 nan 8.270 nan 0.000 0.426 123 Y N 0.341 120.648 120.300 0.011 0.000 2.373 123 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 123 Y C 2.615 178.517 175.900 0.003 0.000 1.129 123 Y CA 0.895 58.996 58.100 0.003 0.000 1.226 123 Y CB 0.023 38.478 38.460 -0.008 0.000 1.000 123 Y HN 0.059 nan 8.280 nan 0.000 0.549 124 R N 0.467 121.051 120.500 0.138 0.000 2.096 124 R HA -0.141 4.200 4.340 0.000 0.000 0.235 124 R C 1.961 178.291 176.300 0.050 0.000 1.127 124 R CA 1.013 57.162 56.100 0.082 0.000 0.968 124 R CB 0.043 30.378 30.300 0.058 0.000 0.861 124 R HN 0.098 nan 8.270 nan 0.000 0.440 125 R N 0.895 121.411 120.500 0.026 0.000 2.193 125 R HA -0.089 4.251 4.340 0.000 0.000 0.229 125 R C 1.764 178.067 176.300 0.005 0.000 1.110 125 R CA 1.059 57.161 56.100 0.003 0.000 0.988 125 R CB -0.375 29.912 30.300 -0.022 0.000 0.871 125 R HN 0.528 nan 8.270 nan 0.000 0.458 126 I N -4.379 116.205 120.570 0.024 0.000 3.816 126 I HA 0.450 4.620 4.170 0.000 0.000 0.334 126 I C 0.619 176.777 176.117 0.069 0.000 1.551 126 I CA 0.281 61.602 61.300 0.035 0.000 1.153 126 I CB 0.744 38.760 38.000 0.026 0.000 1.197 126 I HN 0.101 nan 8.210 nan 0.000 0.439 127 G N 1.070 109.908 108.800 0.062 0.000 2.255 127 G HA2 -0.092 3.868 3.960 0.000 0.000 0.196 127 G HA3 -0.092 3.868 3.960 0.000 0.000 0.196 127 G C 0.957 175.893 174.900 0.060 0.000 0.998 127 G CA -0.394 44.741 45.100 0.058 0.000 0.656 127 G HN 1.395 nan 8.290 nan 0.000 0.490 128 G N -1.100 107.753 108.800 0.087 0.000 2.148 128 G HA2 0.527 4.487 3.960 0.000 0.000 0.203 128 G HA3 0.527 4.487 3.960 0.000 0.000 0.203 128 G C 1.361 176.288 174.900 0.044 0.000 0.993 128 G CA 0.750 45.892 45.100 0.070 0.000 0.661 128 G HN 2.703 nan 8.290 nan 0.000 0.518 129 G N -1.572 107.276 108.800 0.079 0.000 2.341 129 G HA2 0.588 4.548 3.960 0.000 0.000 0.293 129 G HA3 0.588 4.548 3.960 0.000 0.000 0.293 129 G C -0.713 174.191 174.900 0.007 0.000 1.298 129 G CA 0.501 45.550 45.100 -0.086 0.000 0.868 129 G HN 1.615 nan 8.290 nan 0.000 0.540 130 S N 0.320 115.933 115.700 -0.146 0.000 2.489 130 S HA 0.741 5.211 4.470 0.000 0.000 0.291 130 S C -1.521 173.092 174.600 0.022 0.000 1.151 130 S CA -1.110 57.094 58.200 0.007 0.000 1.082 130 S CB 1.864 65.009 63.200 -0.091 0.000 1.019 130 S HN 0.524 nan 8.310 nan 0.000 0.492 131 P HA 0.195 nan 4.420 nan 0.000 0.262 131 P C 1.385 178.785 177.300 0.167 0.000 1.304 131 P CA -0.112 63.044 63.100 0.093 0.000 0.859 131 P CB -0.017 31.786 31.700 0.171 0.000 1.310 132 I N 0.636 121.314 120.570 0.180 0.000 2.248 132 I HA -0.278 3.892 4.170 0.000 0.000 0.248 132 I C 2.355 178.639 176.117 0.279 0.000 1.107 132 I CA 1.627 63.046 61.300 0.198 0.000 1.373 132 I CB 0.030 38.031 38.000 0.002 0.000 1.055 132 I HN -0.102 nan 8.210 nan 0.000 0.418 133 K N 0.934 121.484 120.400 0.249 0.000 2.025 133 K HA -0.171 4.149 4.320 0.000 0.000 0.207 133 K C 2.084 178.783 176.600 0.165 0.000 1.049 133 K CA 1.759 58.261 56.287 0.358 0.000 0.933 133 K CB -0.142 32.544 32.500 0.309 0.000 0.714 133 K HN 0.376 nan 8.250 nan 0.000 0.438 134 I N -0.419 120.161 120.570 0.016 0.000 2.179 134 I HA -0.279 3.891 4.170 0.000 0.000 0.242 134 I C 2.027 178.081 176.117 -0.106 0.000 1.088 134 I CA 1.483 62.702 61.300 -0.134 0.000 1.357 134 I CB -0.364 37.423 38.000 -0.355 0.000 1.051 134 I HN 0.367 nan 8.210 nan 0.000 0.409 135 W N 0.868 122.202 121.300 0.056 0.000 2.381 135 W HA -0.173 4.487 4.660 0.000 0.000 0.301 135 W C 2.771 179.302 176.519 0.019 0.000 1.205 135 W CA 1.006 58.374 57.345 0.040 0.000 1.285 135 W CB -0.592 28.895 29.460 0.046 0.000 1.133 135 W HN -0.006 nan 8.180 nan 0.000 0.521 136 T N -0.468 114.252 114.554 0.277 0.000 2.746 136 T HA -0.187 4.163 4.350 0.000 0.000 0.267 136 T C 1.784 176.448 174.700 -0.060 0.000 1.039 136 T CA 1.734 63.910 62.100 0.126 0.000 1.142 136 T CB -0.520 68.468 68.868 0.200 0.000 0.866 136 T HN 0.009 nan 8.240 nan 0.000 0.444 137 S N 1.180 116.869 115.700 -0.019 0.000 2.356 137 S HA -0.085 4.385 4.470 0.000 0.000 0.223 137 S C 2.172 176.649 174.600 -0.205 0.000 1.032 137 S CA 0.856 58.991 58.200 -0.108 0.000 1.005 137 S CB -0.153 63.086 63.200 0.065 0.000 0.867 137 S HN 0.354 nan 8.310 nan 0.000 0.449 138 K N 1.357 121.727 120.400 -0.049 0.000 2.063 138 K HA -0.012 4.308 4.320 0.000 0.000 0.208 138 K C 2.184 178.750 176.600 -0.057 0.000 1.048 138 K CA 1.073 57.355 56.287 -0.008 0.000 0.928 138 K CB -0.605 31.964 32.500 0.114 0.000 0.713 138 K HN 0.337 nan 8.250 nan 0.000 0.442 139 Q N -0.238 119.535 119.800 -0.046 0.000 2.119 139 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 139 Q C 2.210 178.036 176.000 -0.290 0.000 0.972 139 Q CA 1.525 57.260 55.803 -0.113 0.000 0.847 139 Q CB -0.546 28.154 28.738 -0.064 0.000 0.903 139 Q HN 0.481 nan 8.270 nan 0.000 0.433 140 G N 1.078 109.556 108.800 -0.536 0.000 2.418 140 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 140 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 140 G C 1.292 175.814 174.900 -0.629 0.000 1.158 140 G CA 0.673 45.205 45.100 -0.945 0.000 0.771 140 G HN 0.395 nan 8.290 nan 0.000 0.545 141 E N 0.182 120.119 120.200 -0.438 0.000 2.072 141 E HA -0.031 4.320 4.350 0.000 0.000 0.191 141 E C 2.783 179.350 176.600 -0.055 0.000 0.985 141 E CA 0.631 56.993 56.400 -0.063 0.000 0.801 141 E CB -0.332 29.371 29.700 0.005 0.000 0.750 141 E HN 0.382 nan 8.360 nan 0.000 0.452 142 G N 1.565 110.311 108.800 -0.090 0.000 2.418 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 142 G C 1.554 176.400 174.900 -0.091 0.000 1.158 142 G CA 0.782 45.841 45.100 -0.068 0.000 0.771 142 G HN 0.119 nan 8.290 nan 0.000 0.545 143 M N 0.374 119.895 119.600 -0.132 0.000 2.065 143 M HA -0.100 4.380 4.480 0.000 0.000 0.259 143 M C 2.543 178.780 176.300 -0.105 0.000 1.069 143 M CA 1.563 56.781 55.300 -0.137 0.000 1.110 143 M CB -0.221 32.289 32.600 -0.150 0.000 1.328 143 M HN 0.096 nan 8.290 nan 0.000 0.405 144 V N 1.062 120.949 119.914 -0.045 0.000 2.332 144 V HA -0.311 3.809 4.120 0.000 0.000 0.248 144 V C 2.274 178.357 176.094 -0.019 0.000 1.055 144 V CA 2.022 64.323 62.300 0.003 0.000 1.038 144 V CB -0.819 31.074 31.823 0.116 0.000 0.651 144 V HN 0.509 nan 8.190 nan 0.000 0.450 145 K N -0.324 120.065 120.400 -0.018 0.000 2.057 145 K HA -0.134 4.186 4.320 0.000 0.000 0.207 145 K C 2.088 178.659 176.600 -0.048 0.000 1.049 145 K CA 1.398 57.674 56.287 -0.018 0.000 0.931 145 K CB -0.302 32.189 32.500 -0.015 0.000 0.714 145 K HN 0.380 nan 8.250 nan 0.000 0.440 146 L N 0.780 121.956 121.223 -0.079 0.000 2.056 146 L HA -0.155 4.185 4.340 0.000 0.000 0.207 146 L C 2.341 179.115 176.870 -0.161 0.000 1.078 146 L CA 0.875 55.652 54.840 -0.104 0.000 0.749 146 L CB -0.386 41.608 42.059 -0.109 0.000 0.901 146 L HN 0.164 nan 8.230 nan 0.000 0.433 147 L N -0.366 120.721 121.223 -0.226 0.000 2.083 147 L HA -0.225 4.115 4.340 0.000 0.000 0.209 147 L C 2.078 178.784 176.870 -0.274 0.000 1.083 147 L CA 0.976 55.568 54.840 -0.413 0.000 0.752 147 L CB -0.544 41.070 42.059 -0.742 0.000 0.899 147 L HN 0.279 nan 8.230 nan 0.000 0.433 148 D N -0.391 119.978 120.400 -0.052 0.000 2.263 148 D HA -0.145 4.495 4.640 0.000 0.000 0.208 148 D C 2.109 178.422 176.300 0.022 0.000 0.971 148 D CA 0.873 54.938 54.000 0.109 0.000 0.867 148 D CB 0.106 40.963 40.800 0.096 0.000 0.929 148 D HN 0.339 nan 8.370 nan 0.000 0.492 149 E N -0.149 120.023 120.200 -0.046 0.000 2.166 149 E HA 0.078 4.428 4.350 0.000 0.000 0.192 149 E C 2.465 179.002 176.600 -0.105 0.000 0.967 149 E CA 0.003 56.369 56.400 -0.056 0.000 0.840 149 E CB -0.099 29.569 29.700 -0.054 0.000 0.795 149 E HN 0.306 nan 8.360 nan 0.000 0.470 150 L N 0.358 121.459 121.223 -0.204 0.000 2.072 150 L HA 0.003 4.343 4.340 0.000 0.000 0.205 150 L C 1.425 178.034 176.870 -0.435 0.000 1.079 150 L CA 0.839 55.439 54.840 -0.400 0.000 0.752 150 L CB 0.074 41.743 42.059 -0.649 0.000 0.906 150 L HN -0.092 nan 8.230 nan 0.000 0.436 151 S N -0.196 115.354 115.700 -0.251 0.000 2.130 151 S HA 0.277 4.747 4.470 0.000 0.000 0.165 151 S C -1.593 173.068 174.600 0.102 0.000 1.677 151 S CA -1.431 56.752 58.200 -0.028 0.000 1.227 151 S CB 0.542 63.787 63.200 0.075 0.000 1.115 151 S HN -0.033 nan 8.310 nan 0.000 0.452 152 P HA -0.097 nan 4.420 nan 0.000 0.219 152 P C 0.815 178.127 177.300 0.021 0.000 1.146 152 P CA 0.983 64.106 63.100 0.037 0.000 0.808 152 P CB 0.087 31.796 31.700 0.015 0.000 0.779 153 N N -0.255 118.463 118.700 0.029 0.000 2.396 153 N HA -0.051 4.690 4.740 0.000 0.000 0.180 153 N C 1.464 176.964 175.510 -0.017 0.000 1.028 153 N CA 1.715 54.770 53.050 0.009 0.000 0.893 153 N CB -0.545 37.955 38.487 0.021 0.000 0.967 153 N HN 0.360 nan 8.380 nan 0.000 0.440 154 T N -3.061 111.485 114.554 -0.015 0.000 3.054 154 T HA 0.494 4.844 4.350 0.000 0.000 0.255 154 T C 0.647 175.065 174.700 -0.470 0.000 1.035 154 T CA -0.506 61.522 62.100 -0.119 0.000 0.941 154 T CB 0.362 69.258 68.868 0.048 0.000 1.026 154 T HN 0.097 nan 8.240 nan 0.000 0.533 155 A N 3.323 125.935 122.820 -0.347 0.000 2.351 155 A HA 0.647 4.967 4.320 0.000 0.000 0.257 155 A C -2.244 175.204 177.584 -0.226 0.000 1.087 155 A CA -1.626 50.176 52.037 -0.391 0.000 0.798 155 A CB 0.111 19.081 19.000 -0.051 0.000 1.033 155 A HN 0.316 nan 8.150 nan 0.000 0.488 156 P HA 0.328 nan 4.420 nan 0.000 0.278 156 P C -1.051 176.107 177.300 -0.238 0.000 1.238 156 P CA 0.077 63.091 63.100 -0.142 0.000 0.794 156 P CB 0.663 32.330 31.700 -0.054 0.000 0.955 157 H N 0.117 119.188 119.070 0.002 0.000 2.502 157 H HA 0.607 5.163 4.556 0.000 0.000 0.338 157 H C 0.295 175.634 175.328 0.018 0.000 1.155 157 H CA -0.411 55.650 56.048 0.021 0.000 1.237 157 H CB 1.527 31.304 29.762 0.024 0.000 1.534 157 H HN 0.321 nan 8.280 nan 0.000 0.523 158 K N 1.936 122.428 120.400 0.153 0.000 2.501 158 K HA 0.249 4.569 4.320 0.000 0.000 0.252 158 K C -1.516 175.103 176.600 0.033 0.000 0.934 158 K CA -0.918 55.365 56.287 -0.007 0.000 0.797 158 K CB 1.333 33.748 32.500 -0.141 0.000 1.270 158 K HN 0.651 nan 8.250 nan 0.000 0.431 159 Y N 1.408 121.640 120.300 -0.113 0.000 2.352 159 Y HA 0.588 5.138 4.550 0.000 0.000 0.326 159 Y C -1.586 174.188 175.900 -0.210 0.000 1.166 159 Y CA -0.730 57.352 58.100 -0.030 0.000 1.182 159 Y CB 0.789 39.232 38.460 -0.028 0.000 1.216 159 Y HN 0.382 nan 8.280 nan 0.000 0.474 160 Y N 3.309 123.648 120.300 0.066 0.000 2.442 160 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 160 Y C -0.598 175.331 175.900 0.048 0.000 0.976 160 Y CA -1.454 56.622 58.100 -0.041 0.000 1.040 160 Y CB 1.806 40.248 38.460 -0.029 0.000 1.228 160 Y HN 0.591 nan 8.280 nan 0.000 0.451 161 I N 2.626 123.245 120.570 0.081 0.000 2.325 161 I HA 0.451 4.621 4.170 0.000 0.000 0.291 161 I C 0.489 176.480 176.117 -0.211 0.000 1.019 161 I CA -0.272 60.936 61.300 -0.154 0.000 1.302 161 I CB 1.089 38.852 38.000 -0.394 0.000 1.401 161 I HN 0.884 nan 8.210 nan 0.000 0.485 162 G N 7.210 115.906 108.800 -0.173 0.000 3.039 162 G HA2 0.476 4.436 3.960 0.000 0.000 0.329 162 G HA3 0.476 4.436 3.960 0.000 0.000 0.329 162 G C -0.656 174.271 174.900 0.044 0.000 1.361 162 G CA -0.306 44.763 45.100 -0.053 0.000 1.088 162 G HN 0.427 nan 8.290 nan 0.000 0.501 163 F N 0.918 120.884 119.950 0.027 0.000 2.396 163 F HA 0.324 4.851 4.527 0.000 0.000 0.343 163 F C 1.663 177.412 175.800 -0.085 0.000 1.104 163 F CA -1.243 56.753 58.000 -0.006 0.000 1.161 163 F CB 2.196 41.217 39.000 0.034 0.000 1.146 163 F HN 0.389 nan 8.300 nan 0.000 0.522 164 R N 1.809 122.295 120.500 -0.024 0.000 2.090 164 R HA -0.083 4.257 4.340 0.000 0.000 0.228 164 R C 0.692 176.754 176.300 -0.396 0.000 1.110 164 R CA 1.783 57.650 56.100 -0.389 0.000 0.973 164 R CB -0.253 29.512 30.300 -0.891 0.000 0.869 164 R HN 0.726 nan 8.270 nan 0.000 0.440 165 Y N -1.272 119.110 120.300 0.136 0.000 2.500 165 Y HA 0.301 4.851 4.550 0.000 0.000 0.246 165 Y C -0.096 175.884 175.900 0.134 0.000 1.146 165 Y CA -0.658 57.497 58.100 0.092 0.000 1.230 165 Y CB 1.044 39.514 38.460 0.017 0.000 1.214 165 Y HN -0.143 nan 8.280 nan 0.000 0.526 166 V N -4.228 115.821 119.914 0.225 0.000 3.159 166 V HA 0.467 4.587 4.120 0.000 0.000 0.308 166 V C -0.634 175.524 176.094 0.107 0.000 1.190 166 V CA -1.342 61.038 62.300 0.132 0.000 1.037 166 V CB 1.596 33.520 31.823 0.169 0.000 1.060 166 V HN -0.025 nan 8.190 nan 0.000 0.437 167 H N 2.437 121.639 119.070 0.220 0.000 2.764 167 H HA 0.376 4.932 4.556 0.000 0.000 0.341 167 H C -2.345 173.115 175.328 0.220 0.000 1.072 167 H CA -1.061 55.092 56.048 0.176 0.000 1.444 167 H CB 1.383 31.215 29.762 0.116 0.000 1.458 167 H HN 0.586 nan 8.280 nan 0.000 0.572 168 P HA 0.127 nan 4.420 nan 0.000 0.282 168 P C 0.014 177.378 177.300 0.106 0.000 1.262 168 P CA -0.248 62.945 63.100 0.155 0.000 0.773 168 P CB 0.896 32.614 31.700 0.030 0.000 0.879 169 L N 2.589 123.878 121.223 0.109 0.000 2.436 169 L HA 0.097 4.437 4.340 0.000 0.000 0.265 169 L C 2.120 178.996 176.870 0.009 0.000 1.168 169 L CA -0.201 54.667 54.840 0.046 0.000 0.815 169 L CB -0.172 41.892 42.059 0.009 0.000 1.109 169 L HN 0.377 nan 8.230 nan 0.000 0.462 170 T N -0.069 114.482 114.554 -0.005 0.000 2.653 170 T HA -0.217 4.133 4.350 0.000 0.000 0.268 170 T C 1.540 176.159 174.700 -0.136 0.000 1.035 170 T CA 1.836 63.913 62.100 -0.038 0.000 1.154 170 T CB -0.154 68.695 68.868 -0.032 0.000 0.862 170 T HN 0.570 nan 8.240 nan 0.000 0.441 171 E N 1.146 121.253 120.200 -0.155 0.000 2.077 171 E HA -0.098 4.253 4.350 0.000 0.000 0.193 171 E C 2.291 178.708 176.600 -0.305 0.000 0.989 171 E CA 1.061 57.268 56.400 -0.321 0.000 0.800 171 E CB -0.247 29.409 29.700 -0.073 0.000 0.746 171 E HN 0.623 nan 8.360 nan 0.000 0.452 172 E N 0.242 120.381 120.200 -0.101 0.000 2.150 172 E HA -0.116 4.234 4.350 0.000 0.000 0.193 172 E C 2.017 178.583 176.600 -0.057 0.000 0.985 172 E CA 0.873 57.250 56.400 -0.037 0.000 0.814 172 E CB -0.128 29.609 29.700 0.062 0.000 0.752 172 E HN 0.280 nan 8.360 nan 0.000 0.466 173 A N 1.268 124.052 122.820 -0.061 0.000 1.898 173 A HA -0.131 4.189 4.320 0.000 0.000 0.216 173 A C 2.172 179.687 177.584 -0.115 0.000 1.181 173 A CA 0.889 52.915 52.037 -0.019 0.000 0.620 173 A CB -0.490 18.523 19.000 0.021 0.000 0.819 173 A HN 0.112 nan 8.150 nan 0.000 0.442 174 I N -0.626 119.818 120.570 -0.210 0.000 2.226 174 I HA -0.256 3.914 4.170 0.000 0.000 0.245 174 I C 2.536 178.530 176.117 -0.206 0.000 1.100 174 I CA 1.756 62.924 61.300 -0.220 0.000 1.374 174 I CB -0.383 37.285 38.000 -0.552 0.000 1.057 174 I HN 0.508 nan 8.210 nan 0.000 0.413 175 E N 1.126 121.161 120.200 -0.275 0.000 2.058 175 E HA -0.319 4.031 4.350 0.000 0.000 0.194 175 E C 2.128 178.724 176.600 -0.007 0.000 0.997 175 E CA 1.760 58.117 56.400 -0.072 0.000 0.801 175 E CB -0.015 29.666 29.700 -0.032 0.000 0.746 175 E HN 0.478 nan 8.360 nan 0.000 0.450 176 E N -0.173 120.020 120.200 -0.012 0.000 2.106 176 E HA -0.200 4.150 4.350 0.000 0.000 0.192 176 E C 2.135 178.749 176.600 0.024 0.000 0.984 176 E CA 1.096 57.527 56.400 0.051 0.000 0.806 176 E CB -0.038 29.742 29.700 0.133 0.000 0.750 176 E HN 0.316 nan 8.360 nan 0.000 0.458 177 M N 0.571 120.068 119.600 -0.171 0.000 2.108 177 M HA -0.172 4.308 4.480 0.000 0.000 0.261 177 M C 2.161 178.399 176.300 -0.104 0.000 1.066 177 M CA 1.463 56.546 55.300 -0.361 0.000 1.107 177 M CB -0.187 32.075 32.600 -0.564 0.000 1.356 177 M HN 0.090 nan 8.290 nan 0.000 0.406 178 E N 0.251 120.450 120.200 -0.000 0.000 2.077 178 E HA -0.168 4.182 4.350 0.000 0.000 0.193 178 E C 2.051 178.685 176.600 0.057 0.000 0.989 178 E CA 1.153 57.598 56.400 0.076 0.000 0.800 178 E CB -0.239 29.561 29.700 0.167 0.000 0.746 178 E HN 0.547 nan 8.360 nan 0.000 0.452 179 R N 0.755 121.287 120.500 0.053 0.000 2.148 179 R HA -0.087 4.253 4.340 0.000 0.000 0.227 179 R C 1.426 177.752 176.300 0.045 0.000 1.103 179 R CA 0.959 57.089 56.100 0.050 0.000 0.983 179 R CB 0.020 30.350 30.300 0.051 0.000 0.874 179 R HN 0.070 nan 8.270 nan 0.000 0.451 180 D N -0.293 120.138 120.400 0.052 0.000 2.363 180 D HA 0.030 4.670 4.640 0.000 0.000 0.226 180 D C 0.801 177.120 176.300 0.031 0.000 1.020 180 D CA 0.773 54.808 54.000 0.058 0.000 0.892 180 D CB 0.171 41.045 40.800 0.123 0.000 0.900 180 D HN 0.365 nan 8.370 nan 0.000 0.531 181 G N 1.381 110.193 108.800 0.021 0.000 2.323 181 G HA2 -0.306 3.654 3.960 0.000 0.000 0.292 181 G HA3 -0.306 3.654 3.960 0.000 0.000 0.292 181 G C 0.300 175.194 174.900 -0.010 0.000 1.040 181 G CA -0.023 45.082 45.100 0.008 0.000 0.942 181 G HN 0.326 nan 8.290 nan 0.000 0.506 182 L N -0.994 120.212 121.223 -0.029 0.000 2.467 182 L HA 0.232 4.573 4.340 0.000 0.000 0.270 182 L C 1.674 178.500 176.870 -0.072 0.000 1.205 182 L CA 0.033 54.839 54.840 -0.056 0.000 0.828 182 L CB 0.419 42.415 42.059 -0.104 0.000 1.101 182 L HN 0.331 nan 8.230 nan 0.000 0.479 183 E N 0.759 120.914 120.200 -0.075 0.000 2.216 183 E HA 0.073 4.423 4.350 0.000 0.000 0.192 183 E C 0.395 176.936 176.600 -0.097 0.000 0.973 183 E CA 0.267 56.624 56.400 -0.071 0.000 0.851 183 E CB 0.570 30.235 29.700 -0.057 0.000 0.804 183 E HN 0.366 nan 8.360 nan 0.000 0.477 184 R N 0.408 120.836 120.500 -0.120 0.000 2.621 184 R HA 0.592 4.932 4.340 0.000 0.000 0.284 184 R C -1.923 174.237 176.300 -0.232 0.000 0.998 184 R CA -0.392 55.623 56.100 -0.140 0.000 0.895 184 R CB 1.862 32.123 30.300 -0.065 0.000 1.195 184 R HN -0.005 nan 8.270 nan 0.000 0.450 185 A N 5.849 128.426 122.820 -0.404 0.000 2.343 185 A HA 0.596 4.916 4.320 0.000 0.000 0.308 185 A C -0.861 176.511 177.584 -0.353 0.000 1.092 185 A CA -0.748 50.884 52.037 -0.676 0.000 0.751 185 A CB 0.895 18.877 19.000 -1.697 0.000 1.203 185 A HN 0.678 nan 8.150 nan 0.000 0.452 186 I N 2.326 122.848 120.570 -0.079 0.000 2.389 186 I HA 0.452 4.622 4.170 0.000 0.000 0.288 186 I C 0.589 176.911 176.117 0.341 0.000 0.999 186 I CA -0.529 60.881 61.300 0.183 0.000 1.129 186 I CB 2.027 40.098 38.000 0.118 0.000 1.288 186 I HN 0.714 nan 8.210 nan 0.000 0.444 187 A N 7.547 130.692 122.820 0.541 0.000 2.527 187 A HA 0.302 4.622 4.320 0.000 0.000 0.313 187 A C -0.566 177.225 177.584 0.345 0.000 1.410 187 A CA -0.082 52.270 52.037 0.525 0.000 1.060 187 A CB -0.310 19.020 19.000 0.550 0.000 1.137 187 A HN 0.738 nan 8.150 nan 0.000 0.542 188 F N 3.916 123.948 119.950 0.136 0.000 2.303 188 F HA 0.252 4.779 4.527 0.000 0.000 0.368 188 F C 0.835 176.726 175.800 0.150 0.000 1.105 188 F CA -0.665 57.370 58.000 0.059 0.000 1.153 188 F CB 0.627 39.614 39.000 -0.021 0.000 1.362 188 F HN 0.494 nan 8.300 nan 0.000 0.511 189 T N 4.121 118.958 114.554 0.472 0.000 2.930 189 T HA -0.009 4.341 4.350 0.000 0.000 0.306 189 T C 0.868 175.732 174.700 0.274 0.000 1.045 189 T CA -0.236 62.082 62.100 0.363 0.000 1.134 189 T CB 0.935 70.075 68.868 0.452 0.000 0.961 189 T HN 0.667 nan 8.240 nan 0.000 0.545 190 Q N 3.171 123.013 119.800 0.071 0.000 2.280 190 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 190 Q C -0.837 175.127 176.000 -0.060 0.000 0.890 190 Q CA 0.298 56.097 55.803 -0.007 0.000 0.947 190 Q CB 0.184 28.811 28.738 -0.184 0.000 1.081 190 Q HN 0.734 nan 8.270 nan 0.000 0.502 191 Y N 0.426 120.763 120.300 0.062 0.000 2.367 191 Y HA 0.214 4.764 4.550 0.000 0.000 0.342 191 Y C -1.427 174.285 175.900 -0.313 0.000 0.979 191 Y CA -2.344 55.719 58.100 -0.061 0.000 1.161 191 Y CB 1.126 39.603 38.460 0.028 0.000 1.155 191 Y HN -0.001 nan 8.280 nan 0.000 0.503 192 P HA -0.129 nan 4.420 nan 0.000 0.218 192 P C -0.491 176.589 177.300 -0.367 0.000 1.149 192 P CA 1.308 63.733 63.100 -1.125 0.000 0.817 192 P CB 0.338 31.465 31.700 -0.954 0.000 0.785 193 Q N -1.358 118.411 119.800 -0.051 0.000 2.271 193 Q HA 0.325 4.666 4.340 0.000 0.000 0.258 193 Q C -0.874 175.278 176.000 0.255 0.000 0.936 193 Q CA -0.631 55.239 55.803 0.113 0.000 0.909 193 Q CB 0.657 29.442 28.738 0.079 0.000 1.253 193 Q HN 0.119 nan 8.270 nan 0.000 0.440 194 Y N 1.368 121.752 120.300 0.140 0.000 2.402 194 Y HA 0.374 4.924 4.550 0.000 0.000 0.333 194 Y C -0.298 175.680 175.900 0.131 0.000 1.076 194 Y CA 0.260 58.430 58.100 0.116 0.000 1.299 194 Y CB 0.783 39.297 38.460 0.089 0.000 1.197 194 Y HN 0.598 nan 8.280 nan 0.000 0.517 195 S N 4.358 119.832 115.700 -0.377 0.000 2.536 195 S HA 0.277 4.747 4.470 0.000 0.000 0.287 195 S C 0.262 174.498 174.600 -0.606 0.000 1.101 195 S CA -0.913 57.102 58.200 -0.310 0.000 0.950 195 S CB 0.812 63.735 63.200 -0.461 0.000 1.056 195 S HN 0.972 nan 8.310 nan 0.000 0.481 196 C N 2.641 121.779 119.300 -0.269 0.000 2.419 196 C HA -0.008 4.452 4.460 0.000 0.000 0.283 196 C C 2.845 177.686 174.990 -0.248 0.000 1.373 196 C CA 1.190 60.090 59.018 -0.197 0.000 1.781 196 C CB -1.689 26.046 27.740 -0.008 0.000 1.886 196 C HN 0.959 nan 8.230 nan 0.000 0.520 197 S N 0.691 116.219 115.700 -0.287 0.000 2.461 197 S HA -0.089 4.381 4.470 0.000 0.000 0.228 197 S C 1.375 175.786 174.600 -0.314 0.000 1.005 197 S CA 1.654 59.699 58.200 -0.259 0.000 0.942 197 S CB -0.536 62.505 63.200 -0.264 0.000 0.776 197 S HN 0.775 nan 8.310 nan 0.000 0.514 198 T N -1.167 113.081 114.554 -0.510 0.000 3.556 198 T HA 0.123 4.473 4.350 0.000 0.000 0.204 198 T C 1.888 176.238 174.700 -0.584 0.000 0.896 198 T CA 0.924 62.580 62.100 -0.739 0.000 1.380 198 T CB -1.068 66.914 68.868 -1.476 0.000 1.584 198 T HN 0.238 nan 8.240 nan 0.000 0.411 199 T N 1.125 115.276 114.554 -0.671 0.000 2.759 199 T HA 0.022 4.372 4.350 0.000 0.000 0.269 199 T C 2.183 176.725 174.700 -0.263 0.000 1.042 199 T CA 2.290 64.207 62.100 -0.305 0.000 1.140 199 T CB -1.394 67.320 68.868 -0.256 0.000 0.864 199 T HN 0.570 nan 8.240 nan 0.000 0.455 200 G N 0.043 108.548 108.800 -0.492 0.000 2.440 200 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 200 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 200 G C 1.969 176.839 174.900 -0.050 0.000 1.154 200 G CA 1.346 46.349 45.100 -0.161 0.000 0.767 200 G HN 0.593 nan 8.290 nan 0.000 0.552 201 S N 0.127 115.766 115.700 -0.101 0.000 2.368 201 S HA -0.092 4.378 4.470 0.000 0.000 0.224 201 S C 2.656 177.252 174.600 -0.007 0.000 1.029 201 S CA 1.856 60.033 58.200 -0.038 0.000 0.988 201 S CB -0.410 62.763 63.200 -0.045 0.000 0.838 201 S HN 0.288 nan 8.310 nan 0.000 0.462 202 S N 1.309 117.005 115.700 -0.006 0.000 2.382 202 S HA 0.067 4.537 4.470 0.000 0.000 0.228 202 S C 1.755 176.404 174.600 0.082 0.000 1.027 202 S CA 1.235 59.462 58.200 0.044 0.000 0.991 202 S CB -0.409 62.859 63.200 0.113 0.000 0.823 202 S HN 0.467 nan 8.310 nan 0.000 0.469 203 L N 1.324 122.613 121.223 0.111 0.000 2.072 203 L HA -0.067 4.273 4.340 0.000 0.000 0.205 203 L C 2.041 179.012 176.870 0.169 0.000 1.079 203 L CA 0.824 55.782 54.840 0.196 0.000 0.752 203 L CB -0.649 41.549 42.059 0.232 0.000 0.906 203 L HN 0.221 nan 8.230 nan 0.000 0.436 204 N N 0.513 119.286 118.700 0.123 0.000 2.289 204 N HA -0.145 4.595 4.740 0.000 0.000 0.184 204 N C 1.799 177.362 175.510 0.087 0.000 1.016 204 N CA 1.369 54.491 53.050 0.119 0.000 0.872 204 N CB -0.245 38.297 38.487 0.093 0.000 0.973 204 N HN 0.297 nan 8.380 nan 0.000 0.433 205 A N 0.511 123.357 122.820 0.043 0.000 1.969 205 A HA -0.015 4.305 4.320 0.000 0.000 0.218 205 A C 2.214 179.770 177.584 -0.046 0.000 1.169 205 A CA 0.705 52.745 52.037 0.005 0.000 0.635 205 A CB -0.458 18.540 19.000 -0.003 0.000 0.810 205 A HN 0.224 nan 8.150 nan 0.000 0.445 206 I N -2.001 118.519 120.570 -0.083 0.000 2.286 206 I HA -0.211 3.959 4.170 0.000 0.000 0.245 206 I C 2.459 178.362 176.117 -0.358 0.000 1.104 206 I CA 1.542 62.702 61.300 -0.234 0.000 1.397 206 I CB -0.399 37.411 38.000 -0.317 0.000 1.072 206 I HN 0.549 nan 8.210 nan 0.000 0.417 207 Y N 2.106 122.095 120.300 -0.518 0.000 2.163 207 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 207 Y C 2.657 178.414 175.900 -0.239 0.000 1.136 207 Y CA 1.425 59.162 58.100 -0.605 0.000 1.147 207 Y CB -0.326 37.877 38.460 -0.428 0.000 0.987 207 Y HN -0.074 nan 8.280 nan 0.000 0.509 208 R N -1.134 119.184 120.500 -0.303 0.000 2.105 208 R HA -0.231 4.109 4.340 0.000 0.000 0.239 208 R C 2.129 178.271 176.300 -0.263 0.000 1.135 208 R CA 1.760 57.686 56.100 -0.290 0.000 0.967 208 R CB -0.879 29.383 30.300 -0.063 0.000 0.861 208 R HN 0.508 nan 8.270 nan 0.000 0.442 209 Y N 0.423 120.532 120.300 -0.319 0.000 2.070 209 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 209 Y C 1.792 177.478 175.900 -0.356 0.000 1.148 209 Y CA 1.580 59.478 58.100 -0.338 0.000 1.125 209 Y CB -0.661 37.536 38.460 -0.437 0.000 0.975 209 Y HN 0.011 nan 8.280 nan 0.000 0.492 210 Y N 0.139 120.227 120.300 -0.353 0.000 2.274 210 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 210 Y C 2.608 178.283 175.900 -0.374 0.000 1.145 210 Y CA 1.537 59.422 58.100 -0.359 0.000 1.203 210 Y CB -0.466 37.908 38.460 -0.143 0.000 0.984 210 Y HN 0.285 nan 8.280 nan 0.000 0.533 211 N N 0.342 118.832 118.700 -0.349 0.000 2.494 211 N HA -0.151 4.589 4.740 0.000 0.000 0.182 211 N C 1.622 176.980 175.510 -0.253 0.000 1.076 211 N CA 0.661 53.503 53.050 -0.347 0.000 0.908 211 N CB 0.167 38.275 38.487 -0.631 0.000 0.967 211 N HN 0.392 nan 8.380 nan 0.000 0.449 212 Q N 0.412 120.036 119.800 -0.292 0.000 2.165 212 Q HA 0.010 4.350 4.340 0.000 0.000 0.197 212 Q C 1.894 177.752 176.000 -0.237 0.000 0.952 212 Q CA 1.073 56.736 55.803 -0.233 0.000 0.848 212 Q CB -0.100 28.502 28.738 -0.227 0.000 0.931 212 Q HN 0.185 nan 8.270 nan 0.000 0.470 213 V N -2.281 117.418 119.914 -0.357 0.000 3.573 213 V HA 0.358 4.478 4.120 0.000 0.000 0.270 213 V C 1.194 177.192 176.094 -0.160 0.000 1.221 213 V CA 0.692 62.817 62.300 -0.293 0.000 1.163 213 V CB -0.973 30.571 31.823 -0.464 0.000 0.847 213 V HN 0.410 nan 8.190 nan 0.000 0.468 214 G N 0.977 109.698 108.800 -0.133 0.000 2.341 214 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 214 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 214 G C 0.167 175.052 174.900 -0.024 0.000 1.021 214 G CA 0.904 45.964 45.100 -0.066 0.000 0.905 214 G HN 0.736 nan 8.290 nan 0.000 0.508 215 R N -1.092 119.410 120.500 0.004 0.000 2.808 215 R HA 0.540 4.880 4.340 0.000 0.000 0.272 215 R C -0.212 176.168 176.300 0.134 0.000 0.995 215 R CA -1.041 55.097 56.100 0.064 0.000 0.917 215 R CB 1.653 31.998 30.300 0.074 0.000 1.217 215 R HN 0.156 nan 8.270 nan 0.000 0.471 216 K N 1.740 122.190 120.400 0.084 0.000 2.118 216 K HA 0.336 4.657 4.320 0.000 0.000 0.267 216 K C -2.362 174.236 176.600 -0.003 0.000 0.991 216 K CA -1.815 54.479 56.287 0.011 0.000 0.916 216 K CB 0.927 33.419 32.500 -0.014 0.000 1.041 216 K HN 0.228 nan 8.250 nan 0.000 0.455 217 P HA -0.077 nan 4.420 nan 0.000 0.264 217 P C 0.314 177.654 177.300 0.067 0.000 1.183 217 P CA 0.313 63.334 63.100 -0.131 0.000 0.763 217 P CB 0.446 32.003 31.700 -0.239 0.000 0.807 218 T N -0.938 113.713 114.554 0.162 0.000 3.122 218 T HA 0.339 4.689 4.350 0.000 0.000 0.250 218 T C 0.497 175.229 174.700 0.052 0.000 1.067 218 T CA 0.001 62.157 62.100 0.094 0.000 0.966 218 T CB -0.410 68.520 68.868 0.104 0.000 1.002 218 T HN 0.200 nan 8.240 nan 0.000 0.542 219 M N 0.482 120.116 119.600 0.056 0.000 2.644 219 M HA 0.541 5.021 4.480 0.000 0.000 0.304 219 M C -0.780 175.473 176.300 -0.078 0.000 1.215 219 M CA -1.124 54.134 55.300 -0.069 0.000 0.871 219 M CB 2.380 34.845 32.600 -0.224 0.000 1.740 219 M HN -0.262 nan 8.290 nan 0.000 0.464 220 K N 1.023 121.347 120.400 -0.126 0.000 2.284 220 K HA 0.305 4.625 4.320 0.000 0.000 0.287 220 K C -1.853 174.704 176.600 -0.071 0.000 1.081 220 K CA 0.194 56.446 56.287 -0.058 0.000 0.910 220 K CB 0.512 32.985 32.500 -0.046 0.000 1.088 220 K HN 0.398 nan 8.250 nan 0.000 0.478 221 W N 2.249 123.555 121.300 0.011 0.000 2.436 221 W HA 0.442 5.102 4.660 0.000 0.000 0.347 221 W C 0.137 176.808 176.519 0.252 0.000 1.136 221 W CA -0.003 57.430 57.345 0.146 0.000 1.286 221 W CB 1.611 31.154 29.460 0.137 0.000 1.253 221 W HN 0.666 nan 8.180 nan 0.000 0.617 222 S N 0.171 116.326 115.700 0.758 0.000 2.611 222 S HA 0.728 5.198 4.470 0.000 0.000 0.268 222 S C -1.144 173.784 174.600 0.545 0.000 1.156 222 S CA -0.931 57.652 58.200 0.638 0.000 0.817 222 S CB 1.886 65.382 63.200 0.493 0.000 1.122 222 S HN 0.467 nan 8.310 nan 0.000 0.466 223 T N 0.400 115.078 114.554 0.206 0.000 2.916 223 T HA 0.627 4.977 4.350 0.000 0.000 0.305 223 T C -1.607 172.980 174.700 -0.189 0.000 1.119 223 T CA -0.707 61.340 62.100 -0.089 0.000 1.008 223 T CB 0.908 69.451 68.868 -0.542 0.000 1.129 223 T HN 0.666 nan 8.240 nan 0.000 0.480 224 I N 5.171 125.604 120.570 -0.228 0.000 2.361 224 I HA 0.271 4.441 4.170 0.000 0.000 0.282 224 I C 0.988 177.199 176.117 0.155 0.000 1.075 224 I CA -0.511 60.677 61.300 -0.186 0.000 1.205 224 I CB 1.012 38.740 38.000 -0.453 0.000 1.406 224 I HN 0.736 nan 8.210 nan 0.000 0.481 225 D N 6.622 127.119 120.400 0.161 0.000 2.349 225 D HA -0.006 4.634 4.640 0.000 0.000 0.215 225 D C 0.540 177.094 176.300 0.424 0.000 1.016 225 D CA 0.079 54.243 54.000 0.274 0.000 0.870 225 D CB 0.644 41.543 40.800 0.164 0.000 0.917 225 D HN 0.546 nan 8.370 nan 0.000 0.524 226 R N -0.896 119.870 120.500 0.445 0.000 2.709 226 R HA 0.339 4.679 4.340 0.000 0.000 0.270 226 R C -1.701 174.951 176.300 0.586 0.000 1.038 226 R CA -1.017 55.349 56.100 0.442 0.000 0.872 226 R CB 0.251 30.729 30.300 0.297 0.000 1.259 226 R HN 0.145 nan 8.270 nan 0.000 0.473 227 W N 0.483 121.914 121.300 0.218 0.000 0.667 227 W HA 0.237 4.897 4.660 0.000 0.000 0.318 227 W C -2.645 174.007 176.519 0.221 0.000 0.864 227 W CA -1.470 56.004 57.345 0.214 0.000 1.195 227 W CB -0.275 29.321 29.460 0.227 0.000 1.170 227 W HN 0.506 nan 8.180 nan 0.000 0.511 228 P HA -0.130 nan 4.420 nan 0.000 0.222 228 P C 1.202 178.583 177.300 0.136 0.000 1.147 228 P CA 2.229 65.372 63.100 0.073 0.000 0.790 228 P CB 0.035 31.765 31.700 0.049 0.000 0.780 229 T N -5.694 108.981 114.554 0.203 0.000 3.200 229 T HA 0.055 4.405 4.350 0.000 0.000 0.284 229 T C 0.601 175.448 174.700 0.245 0.000 1.009 229 T CA -0.530 61.679 62.100 0.181 0.000 0.907 229 T CB -1.085 67.848 68.868 0.108 0.000 1.120 229 T HN 0.096 nan 8.240 nan 0.000 0.534 230 H N 2.659 121.901 119.070 0.287 0.000 3.125 230 H HA -0.041 4.515 4.556 0.000 0.000 0.310 230 H C 1.534 177.002 175.328 0.233 0.000 0.980 230 H CA 1.393 57.619 56.048 0.296 0.000 1.422 230 H CB 0.626 30.599 29.762 0.352 0.000 1.432 230 H HN 0.749 nan 8.280 nan 0.000 0.577 231 H N 3.389 122.287 119.070 -0.287 0.000 2.390 231 H HA -0.138 4.418 4.556 0.000 0.000 0.298 231 H C 1.756 177.122 175.328 0.063 0.000 1.106 231 H CA 1.667 57.654 56.048 -0.101 0.000 1.297 231 H CB 0.029 29.696 29.762 -0.159 0.000 1.375 231 H HN 0.518 nan 8.280 nan 0.000 0.509 232 L N -0.262 120.766 121.223 -0.325 0.000 2.179 232 L HA -0.041 4.299 4.340 0.000 0.000 0.208 232 L C 2.450 179.388 176.870 0.113 0.000 1.096 232 L CA 0.502 55.294 54.840 -0.080 0.000 0.779 232 L CB -0.217 41.803 42.059 -0.064 0.000 0.922 232 L HN 0.296 nan 8.230 nan 0.000 0.443 233 L N 0.148 121.547 121.223 0.294 0.000 2.017 233 L HA -0.192 4.148 4.340 0.000 0.000 0.208 233 L C 2.399 179.311 176.870 0.070 0.000 1.073 233 L CA 1.771 56.735 54.840 0.208 0.000 0.745 233 L CB -0.372 41.941 42.059 0.424 0.000 0.894 233 L HN 0.039 nan 8.230 nan 0.000 0.432 234 I N -0.221 120.464 120.570 0.191 0.000 2.226 234 I HA -0.304 3.866 4.170 0.000 0.000 0.245 234 I C 2.575 178.770 176.117 0.130 0.000 1.100 234 I CA 1.522 62.947 61.300 0.207 0.000 1.374 234 I CB -1.464 36.626 38.000 0.151 0.000 1.057 234 I HN 0.571 nan 8.210 nan 0.000 0.413 235 Q N 0.077 119.920 119.800 0.073 0.000 2.124 235 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 235 Q C 2.606 178.611 176.000 0.008 0.000 0.977 235 Q CA 2.040 57.870 55.803 0.046 0.000 0.850 235 Q CB 0.067 28.826 28.738 0.035 0.000 0.901 235 Q HN 0.508 nan 8.270 nan 0.000 0.429 236 C N -0.188 119.066 119.300 -0.078 0.000 2.432 236 C HA -0.129 4.331 4.460 0.000 0.000 0.277 236 C C 2.308 177.135 174.990 -0.272 0.000 1.249 236 C CA 0.636 59.509 59.018 -0.241 0.000 1.725 236 C CB -1.265 26.222 27.740 -0.422 0.000 2.028 236 C HN 0.570 nan 8.230 nan 0.000 0.477 237 F N 1.368 121.235 119.950 -0.138 0.000 2.095 237 F HA -0.198 4.329 4.527 0.000 0.000 0.298 237 F C 2.603 178.399 175.800 -0.007 0.000 1.104 237 F CA 1.270 59.217 58.000 -0.089 0.000 1.232 237 F CB -0.512 38.477 39.000 -0.019 0.000 0.987 237 F HN 0.189 nan 8.300 nan 0.000 0.475 238 A N 0.023 122.963 122.820 0.200 0.000 1.902 238 A HA -0.220 4.100 4.320 0.000 0.000 0.217 238 A C 1.839 179.488 177.584 0.108 0.000 1.181 238 A CA 2.133 54.244 52.037 0.123 0.000 0.623 238 A CB -0.816 18.229 19.000 0.076 0.000 0.818 238 A HN 0.275 nan 8.150 nan 0.000 0.443 239 D N -0.849 119.616 120.400 0.108 0.000 2.117 239 D HA -0.135 4.505 4.640 0.000 0.000 0.197 239 D C 1.733 178.151 176.300 0.197 0.000 0.987 239 D CA 1.413 55.490 54.000 0.129 0.000 0.829 239 D CB -0.593 40.289 40.800 0.137 0.000 0.961 239 D HN 0.723 nan 8.370 nan 0.000 0.460 240 H N -0.287 118.799 119.070 0.027 0.000 2.423 240 H HA 0.042 4.598 4.556 0.000 0.000 0.297 240 H C 2.242 177.592 175.328 0.038 0.000 1.075 240 H CA 0.261 56.325 56.048 0.027 0.000 1.342 240 H CB 0.379 30.158 29.762 0.028 0.000 1.395 240 H HN 0.138 nan 8.280 nan 0.000 0.530 241 I N 0.697 121.368 120.570 0.169 0.000 2.286 241 I HA -0.253 3.917 4.170 0.000 0.000 0.245 241 I C 2.189 178.335 176.117 0.048 0.000 1.104 241 I CA 0.845 62.191 61.300 0.076 0.000 1.397 241 I CB -0.081 37.938 38.000 0.031 0.000 1.072 241 I HN 0.189 nan 8.210 nan 0.000 0.417 242 L N 0.613 121.863 121.223 0.044 0.000 2.046 242 L HA -0.236 4.104 4.340 0.000 0.000 0.208 242 L C 2.602 179.464 176.870 -0.013 0.000 1.077 242 L CA 1.425 56.273 54.840 0.014 0.000 0.747 242 L CB -0.553 41.516 42.059 0.016 0.000 0.896 242 L HN 0.218 nan 8.230 nan 0.000 0.432 243 K N 0.198 120.587 120.400 -0.017 0.000 2.097 243 K HA -0.245 4.075 4.320 0.000 0.000 0.206 243 K C 2.056 178.562 176.600 -0.156 0.000 1.049 243 K CA 1.522 57.754 56.287 -0.092 0.000 0.933 243 K CB 0.122 32.572 32.500 -0.084 0.000 0.717 243 K HN 0.051 nan 8.250 nan 0.000 0.442 244 E N 0.683 120.882 120.200 -0.002 0.000 2.158 244 E HA -0.046 4.304 4.350 0.000 0.000 0.191 244 E C 1.807 178.531 176.600 0.207 0.000 0.982 244 E CA 0.716 57.199 56.400 0.139 0.000 0.823 244 E CB -0.048 29.764 29.700 0.186 0.000 0.766 244 E HN 0.300 nan 8.360 nan 0.000 0.468 245 L N 0.693 122.010 121.223 0.156 0.000 2.131 245 L HA -0.189 4.151 4.340 0.000 0.000 0.210 245 L C 1.477 178.461 176.870 0.190 0.000 1.092 245 L CA 1.184 56.149 54.840 0.208 0.000 0.759 245 L CB -0.314 41.761 42.059 0.028 0.000 0.903 245 L HN 0.117 nan 8.230 nan 0.000 0.435 246 D N -1.195 119.196 120.400 -0.016 0.000 2.309 246 D HA -0.158 4.482 4.640 0.000 0.000 0.212 246 D C 1.924 178.165 176.300 -0.098 0.000 0.968 246 D CA 0.948 54.890 54.000 -0.097 0.000 0.882 246 D CB -0.086 40.586 40.800 -0.214 0.000 0.918 246 D HN 0.380 nan 8.370 nan 0.000 0.503 247 H N -1.175 117.934 119.070 0.066 0.000 2.548 247 H HA 0.086 4.642 4.556 0.000 0.000 0.268 247 H C 0.353 175.612 175.328 -0.115 0.000 0.975 247 H CA 0.095 56.105 56.048 -0.062 0.000 1.195 247 H CB -0.047 29.616 29.762 -0.165 0.000 1.397 247 H HN 0.128 nan 8.280 nan 0.000 0.572 248 F N 1.129 121.120 119.950 0.069 0.000 2.371 248 F HA 0.294 4.821 4.527 0.000 0.000 0.329 248 F C -1.688 174.123 175.800 0.019 0.000 1.107 248 F CA -2.710 55.311 58.000 0.035 0.000 1.137 248 F CB 0.326 39.334 39.000 0.014 0.000 1.214 248 F HN -0.171 nan 8.300 nan 0.000 0.536 249 P HA -0.028 nan 4.420 nan 0.000 0.264 249 P C 1.018 178.378 177.300 0.100 0.000 1.193 249 P CA 0.274 63.442 63.100 0.113 0.000 0.763 249 P CB 0.542 32.296 31.700 0.090 0.000 0.810 250 L N 3.863 125.125 121.223 0.064 0.000 2.043 250 L HA -0.233 4.107 4.340 0.000 0.000 0.212 250 L C 2.038 178.927 176.870 0.033 0.000 1.075 250 L CA 1.720 56.587 54.840 0.044 0.000 0.752 250 L CB -0.345 41.731 42.059 0.029 0.000 0.891 250 L HN 0.452 nan 8.230 nan 0.000 0.432 251 E N -0.516 119.703 120.200 0.032 0.000 2.409 251 E HA -0.204 4.146 4.350 0.000 0.000 0.198 251 E C 1.099 177.711 176.600 0.020 0.000 1.024 251 E CA 0.804 57.218 56.400 0.023 0.000 0.861 251 E CB -0.044 29.669 29.700 0.021 0.000 0.788 251 E HN 0.485 nan 8.360 nan 0.000 0.521 252 K N 0.502 120.921 120.400 0.033 0.000 2.412 252 K HA 0.166 4.486 4.320 0.000 0.000 0.202 252 K C 1.866 178.454 176.600 -0.020 0.000 1.102 252 K CA -0.088 56.211 56.287 0.020 0.000 1.027 252 K CB 0.397 32.930 32.500 0.055 0.000 0.931 252 K HN 0.067 nan 8.250 nan 0.000 0.557 253 R N 1.879 122.376 120.500 -0.006 0.000 2.119 253 R HA -0.172 4.168 4.340 0.000 0.000 0.246 253 R C 1.933 178.171 176.300 -0.104 0.000 1.146 253 R CA 2.466 58.528 56.100 -0.063 0.000 0.962 253 R CB -0.132 30.162 30.300 -0.010 0.000 0.863 253 R HN 0.180 nan 8.270 nan 0.000 0.442 254 S N -0.558 115.108 115.700 -0.057 0.000 2.447 254 S HA -0.080 4.390 4.470 0.000 0.000 0.233 254 S C 1.438 176.000 174.600 -0.063 0.000 1.006 254 S CA 1.129 59.299 58.200 -0.049 0.000 0.957 254 S CB 0.112 63.298 63.200 -0.023 0.000 0.773 254 S HN 0.334 nan 8.310 nan 0.000 0.507 255 E N 0.834 120.987 120.200 -0.078 0.000 2.474 255 E HA 0.291 4.641 4.350 0.000 0.000 0.194 255 E C -0.099 176.424 176.600 -0.129 0.000 1.041 255 E CA -0.218 56.135 56.400 -0.079 0.000 0.874 255 E CB 0.242 29.910 29.700 -0.053 0.000 0.914 255 E HN 0.372 nan 8.360 nan 0.000 0.498 256 V N 1.385 121.166 119.914 -0.222 0.000 2.599 256 V HA -0.031 4.089 4.120 0.000 0.000 0.300 256 V C 0.354 176.308 176.094 -0.233 0.000 1.034 256 V CA -0.053 62.034 62.300 -0.354 0.000 1.115 256 V CB 1.022 32.419 31.823 -0.709 0.000 0.934 256 V HN -0.128 nan 8.190 nan 0.000 0.485 257 V N 6.765 126.565 119.914 -0.191 0.000 2.432 257 V HA 0.344 4.465 4.120 0.000 0.000 0.275 257 V C 0.213 176.223 176.094 -0.141 0.000 1.043 257 V CA -0.350 61.879 62.300 -0.118 0.000 0.925 257 V CB 1.391 33.165 31.823 -0.082 0.000 0.985 257 V HN 0.613 nan 8.190 nan 0.000 0.466 258 I N 5.952 126.455 120.570 -0.112 0.000 2.301 258 I HA 0.219 4.389 4.170 0.000 0.000 0.292 258 I C -0.455 175.534 176.117 -0.214 0.000 1.046 258 I CA -0.334 60.828 61.300 -0.230 0.000 1.282 258 I CB 1.082 38.909 38.000 -0.289 0.000 1.409 258 I HN 0.369 nan 8.210 nan 0.000 0.484 259 L N 8.634 129.708 121.223 -0.248 0.000 2.297 259 L HA 0.421 4.761 4.340 0.000 0.000 0.277 259 L C -0.627 176.104 176.870 -0.232 0.000 1.040 259 L CA -0.159 54.592 54.840 -0.148 0.000 0.867 259 L CB 0.088 42.093 42.059 -0.089 0.000 1.244 259 L HN 0.217 nan 8.230 nan 0.000 0.433 260 F N 2.460 122.344 119.950 -0.110 0.000 2.504 260 F HA 0.270 4.797 4.527 0.000 0.000 0.369 260 F C 1.070 176.720 175.800 -0.250 0.000 1.082 260 F CA 0.437 58.317 58.000 -0.200 0.000 1.216 260 F CB 0.976 39.819 39.000 -0.261 0.000 1.108 260 F HN 0.415 nan 8.300 nan 0.000 0.554 261 S N 3.176 118.833 115.700 -0.072 0.000 2.596 261 S HA 0.821 5.291 4.470 0.000 0.000 0.318 261 S C -0.570 173.973 174.600 -0.096 0.000 1.097 261 S CA -0.512 57.615 58.200 -0.121 0.000 1.080 261 S CB 0.424 63.582 63.200 -0.070 0.000 0.991 261 S HN 0.771 nan 8.310 nan 0.000 0.471 262 A N 3.871 126.593 122.820 -0.163 0.000 2.356 262 A HA 0.711 5.031 4.320 0.000 0.000 0.323 262 A C -0.876 176.874 177.584 0.276 0.000 1.119 262 A CA -0.693 51.380 52.037 0.060 0.000 0.790 262 A CB 0.344 19.324 19.000 -0.034 0.000 1.273 262 A HN 0.943 nan 8.150 nan 0.000 0.452 263 H N 0.617 119.907 119.070 0.366 0.000 2.928 263 H HA 0.288 4.844 4.556 0.000 0.000 0.338 263 H C 1.043 176.705 175.328 0.557 0.000 1.047 263 H CA 1.592 57.838 56.048 0.330 0.000 1.435 263 H CB 0.816 30.671 29.762 0.155 0.000 1.428 263 H HN 0.646 nan 8.280 nan 0.000 0.590 264 S N 2.189 118.240 115.700 0.584 0.000 2.634 264 S HA 0.423 4.894 4.470 0.000 0.000 0.261 264 S C -0.346 174.574 174.600 0.534 0.000 1.271 264 S CA -0.707 57.847 58.200 0.590 0.000 0.985 264 S CB 0.301 63.827 63.200 0.544 0.000 0.968 264 S HN 0.454 nan 8.310 nan 0.000 0.568 265 L N 2.069 123.446 121.223 0.256 0.000 2.370 265 L HA 0.501 4.841 4.340 0.000 0.000 0.266 265 L C -2.490 174.067 176.870 -0.522 0.000 1.002 265 L CA -2.515 52.241 54.840 -0.140 0.000 0.818 265 L CB 2.298 44.242 42.059 -0.192 0.000 1.325 265 L HN 0.476 nan 8.230 nan 0.000 0.418 266 P HA 0.130 nan 4.420 nan 0.000 0.271 266 P C 0.505 177.470 177.300 -0.559 0.000 1.218 266 P CA -0.388 61.957 63.100 -1.259 0.000 0.780 266 P CB 0.527 31.543 31.700 -1.140 0.000 0.901 267 M N 1.556 120.927 119.600 -0.383 0.000 2.267 267 M HA -0.121 4.359 4.480 0.000 0.000 0.263 267 M C 1.756 177.938 176.300 -0.197 0.000 1.063 267 M CA 1.812 56.980 55.300 -0.222 0.000 1.090 267 M CB -1.820 30.700 32.600 -0.134 0.000 1.392 267 M HN 0.399 nan 8.290 nan 0.000 0.422 268 S N -0.693 114.873 115.700 -0.224 0.000 2.423 268 S HA -0.051 4.420 4.470 0.000 0.000 0.231 268 S C 1.931 176.433 174.600 -0.163 0.000 1.014 268 S CA 1.068 59.168 58.200 -0.167 0.000 0.965 268 S CB -0.781 62.324 63.200 -0.160 0.000 0.785 268 S HN 0.289 nan 8.310 nan 0.000 0.495 269 V N 1.236 121.020 119.914 -0.217 0.000 2.446 269 V HA -0.017 4.103 4.120 0.000 0.000 0.244 269 V C 2.609 178.619 176.094 -0.140 0.000 1.039 269 V CA 1.075 63.266 62.300 -0.183 0.000 1.045 269 V CB -0.507 31.172 31.823 -0.240 0.000 0.681 269 V HN 0.417 nan 8.190 nan 0.000 0.459 270 V N 0.981 120.799 119.914 -0.161 0.000 2.295 270 V HA -0.236 3.884 4.120 0.000 0.000 0.246 270 V C 2.170 178.213 176.094 -0.085 0.000 1.049 270 V CA 2.135 64.362 62.300 -0.121 0.000 1.024 270 V CB -0.812 30.919 31.823 -0.153 0.000 0.648 270 V HN 0.577 nan 8.190 nan 0.000 0.447 271 N N 0.577 119.223 118.700 -0.091 0.000 2.573 271 N HA -0.122 4.619 4.740 0.000 0.000 0.187 271 N C 1.753 177.232 175.510 -0.051 0.000 1.107 271 N CA 0.892 53.903 53.050 -0.065 0.000 0.918 271 N CB -0.340 38.108 38.487 -0.065 0.000 0.966 271 N HN 0.687 nan 8.380 nan 0.000 0.448 272 R N -0.655 119.812 120.500 -0.055 0.000 2.300 272 R HA 0.212 4.552 4.340 0.000 0.000 0.199 272 R C 0.695 176.980 176.300 -0.024 0.000 0.920 272 R CA 0.868 56.944 56.100 -0.040 0.000 1.046 272 R CB 0.229 30.501 30.300 -0.046 0.000 0.984 272 R HN -0.011 nan 8.270 nan 0.000 0.493 273 G N 1.265 110.052 108.800 -0.022 0.000 2.148 273 G HA2 -0.240 3.720 3.960 0.000 0.000 0.157 273 G HA3 -0.240 3.720 3.960 0.000 0.000 0.157 273 G C -0.725 174.186 174.900 0.019 0.000 1.012 273 G CA -0.126 44.972 45.100 -0.003 0.000 0.677 273 G HN 0.478 nan 8.290 nan 0.000 0.506 274 D N 0.489 120.898 120.400 0.015 0.000 2.493 274 D HA 0.390 5.030 4.640 0.000 0.000 0.240 274 D C -0.270 176.092 176.300 0.104 0.000 1.142 274 D CA -0.660 53.375 54.000 0.058 0.000 0.872 274 D CB 1.128 41.939 40.800 0.018 0.000 1.173 274 D HN 0.117 nan 8.370 nan 0.000 0.467 275 P HA -0.075 nan 4.420 nan 0.000 0.229 275 P C 0.649 178.078 177.300 0.215 0.000 1.160 275 P CA 0.495 63.697 63.100 0.170 0.000 0.777 275 P CB 0.015 31.830 31.700 0.191 0.000 0.814 276 Y N 2.095 122.455 120.300 0.100 0.000 2.053 276 Y HA -0.204 4.346 4.550 0.000 0.000 0.277 276 Y C -0.795 175.186 175.900 0.135 0.000 1.159 276 Y CA 2.383 60.545 58.100 0.103 0.000 1.125 276 Y CB -1.852 36.645 38.460 0.061 0.000 0.969 276 Y HN 0.069 nan 8.280 nan 0.000 0.492 277 P HA -0.227 nan 4.420 nan 0.000 0.216 277 P C 1.528 178.880 177.300 0.088 0.000 1.153 277 P CA 2.208 65.341 63.100 0.056 0.000 0.858 277 P CB -0.203 31.462 31.700 -0.058 0.000 0.789 278 Q N 0.241 120.077 119.800 0.059 0.000 2.119 278 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 278 Q C 1.907 177.921 176.000 0.023 0.000 0.972 278 Q CA 1.688 57.520 55.803 0.048 0.000 0.847 278 Q CB -0.336 28.428 28.738 0.044 0.000 0.903 278 Q HN 0.366 nan 8.270 nan 0.000 0.433 279 E N -0.445 119.767 120.200 0.019 0.000 2.107 279 E HA -0.102 4.248 4.350 0.000 0.000 0.191 279 E C 2.155 178.714 176.600 -0.067 0.000 0.982 279 E CA 1.102 57.504 56.400 0.003 0.000 0.809 279 E CB 0.148 29.881 29.700 0.054 0.000 0.756 279 E HN 0.145 nan 8.360 nan 0.000 0.459 280 V N 1.229 121.054 119.914 -0.148 0.000 2.343 280 V HA -0.251 3.869 4.120 0.000 0.000 0.247 280 V C 2.278 178.255 176.094 -0.196 0.000 1.051 280 V CA 1.813 63.978 62.300 -0.225 0.000 1.036 280 V CB -0.414 31.207 31.823 -0.337 0.000 0.654 280 V HN 0.195 nan 8.190 nan 0.000 0.451 281 S N 0.105 115.748 115.700 -0.094 0.000 2.382 281 S HA -0.176 4.294 4.470 0.000 0.000 0.228 281 S C 2.190 176.714 174.600 -0.126 0.000 1.027 281 S CA 1.397 59.543 58.200 -0.090 0.000 0.991 281 S CB -0.437 62.774 63.200 0.019 0.000 0.823 281 S HN 0.668 nan 8.310 nan 0.000 0.469 282 A N 1.285 124.053 122.820 -0.086 0.000 1.898 282 A HA -0.087 4.234 4.320 0.000 0.000 0.216 282 A C 2.324 179.838 177.584 -0.118 0.000 1.181 282 A CA 1.923 53.917 52.037 -0.070 0.000 0.620 282 A CB -1.284 17.703 19.000 -0.021 0.000 0.819 282 A HN 0.473 nan 8.150 nan 0.000 0.442 283 T N -0.170 114.296 114.554 -0.146 0.000 2.684 283 T HA -0.138 4.212 4.350 0.000 0.000 0.267 283 T C 1.874 176.368 174.700 -0.343 0.000 1.036 283 T CA 1.618 63.615 62.100 -0.171 0.000 1.148 283 T CB -0.513 68.251 68.868 -0.173 0.000 0.863 283 T HN 0.143 nan 8.240 nan 0.000 0.436 284 V N 1.369 120.967 119.914 -0.527 0.000 2.287 284 V HA -0.224 3.897 4.120 0.000 0.000 0.248 284 V C 2.682 178.348 176.094 -0.713 0.000 1.053 284 V CA 1.902 63.640 62.300 -0.937 0.000 1.027 284 V CB -0.681 30.541 31.823 -1.001 0.000 0.646 284 V HN 0.369 nan 8.190 nan 0.000 0.447 285 Q N 0.017 119.577 119.800 -0.401 0.000 2.084 285 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 285 Q C 2.237 178.106 176.000 -0.218 0.000 0.978 285 Q CA 1.603 57.260 55.803 -0.244 0.000 0.844 285 Q CB -0.185 28.504 28.738 -0.081 0.000 0.898 285 Q HN 0.406 nan 8.270 nan 0.000 0.426 286 K N -0.544 119.753 120.400 -0.171 0.000 2.097 286 K HA -0.064 4.256 4.320 0.000 0.000 0.206 286 K C 2.059 178.580 176.600 -0.133 0.000 1.049 286 K CA 1.152 57.375 56.287 -0.107 0.000 0.933 286 K CB -0.536 31.942 32.500 -0.036 0.000 0.717 286 K HN 0.161 nan 8.250 nan 0.000 0.442 287 V N 1.514 121.319 119.914 -0.182 0.000 2.358 287 V HA -0.216 3.904 4.120 0.000 0.000 0.246 287 V C 2.393 178.373 176.094 -0.190 0.000 1.047 287 V CA 1.359 63.587 62.300 -0.121 0.000 1.035 287 V CB -0.368 31.397 31.823 -0.097 0.000 0.658 287 V HN 0.237 nan 8.190 nan 0.000 0.452 288 M N -0.429 118.959 119.600 -0.355 0.000 2.229 288 M HA -0.136 4.344 4.480 0.000 0.000 0.264 288 M C 2.140 177.987 176.300 -0.756 0.000 1.063 288 M CA 1.457 56.465 55.300 -0.487 0.000 1.114 288 M CB -1.153 31.086 32.600 -0.603 0.000 1.387 288 M HN 0.534 nan 8.290 nan 0.000 0.420 289 E N 0.275 120.122 120.200 -0.588 0.000 2.072 289 E HA -0.249 4.101 4.350 0.000 0.000 0.191 289 E C 2.138 178.579 176.600 -0.265 0.000 0.985 289 E CA 1.212 57.334 56.400 -0.463 0.000 0.801 289 E CB 0.079 29.680 29.700 -0.165 0.000 0.750 289 E HN 0.212 nan 8.360 nan 0.000 0.452 290 R N 0.524 120.918 120.500 -0.176 0.000 2.115 290 R HA -0.010 4.330 4.340 0.000 0.000 0.230 290 R C 2.037 178.286 176.300 -0.085 0.000 1.111 290 R CA 1.063 57.113 56.100 -0.084 0.000 0.976 290 R CB -0.310 29.972 30.300 -0.031 0.000 0.870 290 R HN 0.254 nan 8.270 nan 0.000 0.445 291 L N 0.818 121.962 121.223 -0.131 0.000 2.599 291 L HA 0.126 4.466 4.340 0.000 0.000 0.230 291 L C -0.037 176.775 176.870 -0.096 0.000 1.141 291 L CA 0.402 55.187 54.840 -0.091 0.000 0.877 291 L CB -0.318 41.695 42.059 -0.076 0.000 1.009 291 L HN 0.315 nan 8.230 nan 0.000 0.447 292 E N -1.071 119.037 120.200 -0.154 0.000 2.476 292 E HA -0.293 4.057 4.350 0.000 0.000 0.251 292 E C -0.667 175.976 176.600 0.072 0.000 1.130 292 E CA 0.336 56.709 56.400 -0.044 0.000 0.736 292 E CB -1.756 27.962 29.700 0.030 0.000 1.298 292 E HN 0.458 nan 8.360 nan 0.000 0.400 293 Y N -3.299 117.028 120.300 0.045 0.000 3.225 293 Y HA -0.379 4.171 4.550 0.000 0.000 0.211 293 Y C 2.076 178.012 175.900 0.059 0.000 1.223 293 Y CA 0.656 58.800 58.100 0.074 0.000 1.284 293 Y CB -2.793 35.716 38.460 0.081 0.000 1.367 293 Y HN 0.669 nan 8.280 nan 0.000 0.566 294 C N -2.721 116.644 119.300 0.109 0.000 2.432 294 C HA 0.084 4.544 4.460 0.000 0.000 0.280 294 C C 1.045 176.072 174.990 0.061 0.000 1.353 294 C CA 0.733 59.793 59.018 0.070 0.000 1.766 294 C CB -0.807 26.948 27.740 0.026 0.000 1.924 294 C HN 0.632 nan 8.230 nan 0.000 0.509 295 N N 0.212 118.961 118.700 0.082 0.000 2.357 295 N HA 0.637 5.377 4.740 0.000 0.000 0.284 295 N C -2.959 172.634 175.510 0.138 0.000 1.236 295 N CA -1.039 52.045 53.050 0.057 0.000 0.774 295 N CB 1.616 40.095 38.487 -0.013 0.000 1.534 295 N HN 0.145 nan 8.380 nan 0.000 0.478 296 P HA 0.227 nan 4.420 nan 0.000 0.276 296 P C -1.570 175.820 177.300 0.149 0.000 1.244 296 P CA -0.016 63.137 63.100 0.089 0.000 0.801 296 P CB 0.652 32.349 31.700 -0.006 0.000 1.006 297 Y N -1.369 118.972 120.300 0.068 0.000 2.655 297 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 297 Y C -1.062 174.893 175.900 0.091 0.000 1.154 297 Y CA -1.291 56.865 58.100 0.094 0.000 1.055 297 Y CB 1.309 39.927 38.460 0.264 0.000 1.295 297 Y HN 0.157 nan 8.280 nan 0.000 0.465 298 R N 1.606 122.246 120.500 0.233 0.000 2.643 298 R HA 0.474 4.814 4.340 0.000 0.000 0.269 298 R C -2.227 174.224 176.300 0.252 0.000 1.037 298 R CA -1.000 55.170 56.100 0.117 0.000 0.894 298 R CB 2.382 32.687 30.300 0.008 0.000 1.238 298 R HN 0.888 nan 8.270 nan 0.000 0.459 299 L N 3.512 124.816 121.223 0.136 0.000 2.265 299 L HA 0.564 4.904 4.340 0.000 0.000 0.289 299 L C -0.488 176.218 176.870 -0.274 0.000 1.033 299 L CA -0.458 54.334 54.840 -0.080 0.000 0.814 299 L CB 1.241 43.192 42.059 -0.180 0.000 1.203 299 L HN 0.447 nan 8.230 nan 0.000 0.423 300 V N 1.717 121.392 119.914 -0.398 0.000 3.158 300 V HA 0.777 4.897 4.120 0.000 0.000 0.315 300 V C -1.395 174.323 176.094 -0.626 0.000 1.148 300 V CA -0.859 61.228 62.300 -0.355 0.000 1.042 300 V CB 1.722 33.505 31.823 -0.066 0.000 1.101 300 V HN 0.787 nan 8.190 nan 0.000 0.448 301 W N 0.772 122.114 121.300 0.070 0.000 2.739 301 W HA 0.795 5.455 4.660 0.000 0.000 0.331 301 W C -0.133 176.405 176.519 0.031 0.000 1.049 301 W CA -0.365 57.028 57.345 0.080 0.000 1.234 301 W CB 1.501 31.044 29.460 0.137 0.000 1.404 301 W HN 0.927 nan 8.180 nan 0.000 0.477 302 Q N -0.214 119.681 119.800 0.159 0.000 2.852 302 Q HA 0.694 5.034 4.340 0.000 0.000 0.262 302 Q C 0.537 176.506 176.000 -0.052 0.000 1.051 302 Q CA -0.644 55.164 55.803 0.008 0.000 0.894 302 Q CB 1.251 29.939 28.738 -0.084 0.000 1.381 302 Q HN 0.367 nan 8.270 nan 0.000 0.501 303 S N -0.973 114.657 115.700 -0.117 0.000 3.179 303 S HA -0.252 4.218 4.470 0.000 0.000 0.318 303 S C -0.299 174.142 174.600 -0.266 0.000 1.261 303 S CA 1.549 59.671 58.200 -0.130 0.000 1.003 303 S CB -1.931 61.258 63.200 -0.020 0.000 1.094 303 S HN 0.733 nan 8.310 nan 0.000 0.661 304 K N 1.546 121.702 120.400 -0.406 0.000 2.542 304 K HA 0.300 4.620 4.320 0.000 0.000 0.276 304 K C 0.055 176.068 176.600 -0.978 0.000 0.963 304 K CA 0.207 55.857 56.287 -1.061 0.000 0.975 304 K CB 0.059 32.008 32.500 -0.917 0.000 0.901 304 K HN 0.534 nan 8.250 nan 0.000 0.506 305 V N -2.489 116.620 119.914 -1.343 0.000 2.789 305 V HA 0.912 5.032 4.120 0.000 0.000 0.311 305 V C 0.268 176.241 176.094 -0.202 0.000 1.073 305 V CA -0.102 61.893 62.300 -0.508 0.000 0.921 305 V CB 0.920 32.620 31.823 -0.205 0.000 1.009 305 V HN 1.476 nan 8.190 nan 0.000 0.426 306 G N 4.308 113.071 108.800 -0.060 0.000 2.712 306 G HA2 -0.022 3.938 3.960 0.000 0.000 0.683 306 G HA3 -0.022 3.938 3.960 0.000 0.000 0.683 306 G C -1.972 172.975 174.900 0.078 0.000 1.320 306 G CA -0.090 45.058 45.100 0.079 0.000 0.847 306 G HN 0.883 nan 8.290 nan 0.000 0.553 307 P HA 0.151 nan 4.420 nan 0.000 0.251 307 P C 0.823 178.205 177.300 0.137 0.000 1.223 307 P CA 0.365 63.519 63.100 0.090 0.000 0.796 307 P CB 0.204 31.942 31.700 0.063 0.000 1.068 308 M N 0.776 120.502 119.600 0.211 0.000 2.198 308 M HA 0.297 4.777 4.480 0.000 0.000 0.315 308 M C -2.259 174.217 176.300 0.294 0.000 1.134 308 M CA -2.577 52.842 55.300 0.197 0.000 1.171 308 M CB -0.931 31.758 32.600 0.148 0.000 1.413 308 M HN -0.259 nan 8.290 nan 0.000 0.467 309 P HA 0.092 nan 4.420 nan 0.000 0.271 309 P C -1.338 176.041 177.300 0.131 0.000 1.220 309 P CA 0.235 63.421 63.100 0.144 0.000 0.768 309 P CB 0.368 32.090 31.700 0.036 0.000 0.848 310 W N 2.455 123.739 121.300 -0.027 0.000 2.962 310 W HA 0.445 5.105 4.660 0.000 0.000 0.341 310 W C -0.603 175.871 176.519 -0.075 0.000 1.155 310 W CA -0.767 56.551 57.345 -0.045 0.000 1.165 310 W CB 0.738 30.188 29.460 -0.017 0.000 1.435 310 W HN 0.151 nan 8.180 nan 0.000 0.546 311 L N 2.734 123.989 121.223 0.053 0.000 2.513 311 L HA 0.543 4.883 4.340 0.000 0.000 0.272 311 L C 0.297 177.133 176.870 -0.058 0.000 1.187 311 L CA 0.923 55.670 54.840 -0.155 0.000 0.895 311 L CB -0.476 41.270 42.059 -0.521 0.000 1.147 311 L HN 0.467 nan 8.230 nan 0.000 0.483 312 G N 4.810 113.626 108.800 0.027 0.000 3.016 312 G HA2 0.660 4.620 3.960 0.000 0.000 0.270 312 G HA3 0.660 4.620 3.960 0.000 0.000 0.270 312 G C -2.827 172.278 174.900 0.342 0.000 1.352 312 G CA -1.045 44.183 45.100 0.213 0.000 1.060 312 G HN 0.615 nan 8.290 nan 0.000 0.538 313 P HA 0.082 nan 4.420 nan 0.000 0.272 313 P C -0.604 176.851 177.300 0.258 0.000 1.223 313 P CA -0.159 63.077 63.100 0.227 0.000 0.784 313 P CB 0.997 32.788 31.700 0.152 0.000 0.923 314 Q N 0.787 120.687 119.800 0.166 0.000 2.327 314 Q HA 0.074 4.414 4.340 0.000 0.000 0.254 314 Q C 0.660 176.716 176.000 0.093 0.000 0.952 314 Q CA 0.001 55.884 55.803 0.133 0.000 0.884 314 Q CB 0.665 29.446 28.738 0.072 0.000 1.224 314 Q HN 0.396 nan 8.270 nan 0.000 0.422 315 T N 3.468 118.064 114.554 0.071 0.000 2.684 315 T HA -0.160 4.190 4.350 0.000 0.000 0.267 315 T C 0.814 175.548 174.700 0.056 0.000 1.036 315 T CA 1.682 63.804 62.100 0.037 0.000 1.148 315 T CB -0.110 68.762 68.868 0.006 0.000 0.863 315 T HN 0.625 nan 8.240 nan 0.000 0.436 316 D N 1.470 121.906 120.400 0.059 0.000 2.092 316 D HA -0.130 4.510 4.640 0.000 0.000 0.193 316 D C 2.319 178.727 176.300 0.181 0.000 0.994 316 D CA 1.503 55.586 54.000 0.138 0.000 0.828 316 D CB -0.474 40.323 40.800 -0.005 0.000 0.963 316 D HN 0.728 nan 8.370 nan 0.000 0.450 317 E N 0.719 120.977 120.200 0.096 0.000 2.204 317 E HA -0.111 4.239 4.350 0.000 0.000 0.195 317 E C 1.895 178.526 176.600 0.051 0.000 0.990 317 E CA 1.153 57.601 56.400 0.080 0.000 0.821 317 E CB -0.165 29.570 29.700 0.058 0.000 0.750 317 E HN -0.023 nan 8.360 nan 0.000 0.477 318 S N 0.816 116.543 115.700 0.044 0.000 2.387 318 S HA 0.003 4.473 4.470 0.000 0.000 0.226 318 S C 1.949 176.536 174.600 -0.022 0.000 1.026 318 S CA 0.791 59.001 58.200 0.017 0.000 0.972 318 S CB -0.166 63.048 63.200 0.023 0.000 0.814 318 S HN 0.252 nan 8.310 nan 0.000 0.477 319 I N 1.495 122.044 120.570 -0.034 0.000 2.252 319 I HA -0.194 3.976 4.170 0.000 0.000 0.245 319 I C 2.537 178.522 176.117 -0.220 0.000 1.102 319 I CA 1.175 62.402 61.300 -0.122 0.000 1.385 319 I CB -0.236 37.682 38.000 -0.138 0.000 1.064 319 I HN 0.246 nan 8.210 nan 0.000 0.414 320 K N 1.132 121.397 120.400 -0.225 0.000 2.026 320 K HA -0.150 4.170 4.320 0.000 0.000 0.208 320 K C 2.122 178.665 176.600 -0.095 0.000 1.048 320 K CA 1.644 57.805 56.287 -0.211 0.000 0.929 320 K CB -0.376 32.100 32.500 -0.039 0.000 0.713 320 K HN 0.349 nan 8.250 nan 0.000 0.439 321 G N 1.456 110.228 108.800 -0.046 0.000 2.418 321 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 321 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 321 G C 1.523 176.401 174.900 -0.038 0.000 1.158 321 G CA 0.765 45.849 45.100 -0.026 0.000 0.771 321 G HN 0.221 nan 8.290 nan 0.000 0.545 322 L N -0.008 121.185 121.223 -0.050 0.000 2.046 322 L HA -0.137 4.203 4.340 0.000 0.000 0.208 322 L C 3.085 179.921 176.870 -0.056 0.000 1.077 322 L CA 0.942 55.752 54.840 -0.050 0.000 0.747 322 L CB -0.504 41.522 42.059 -0.055 0.000 0.896 322 L HN 0.265 nan 8.230 nan 0.000 0.432 323 C N -0.213 119.039 119.300 -0.080 0.000 2.429 323 C HA -0.151 4.309 4.460 0.000 0.000 0.277 323 C C 2.578 177.537 174.990 -0.052 0.000 1.262 323 C CA 0.619 59.592 59.018 -0.076 0.000 1.733 323 C CB -0.777 26.892 27.740 -0.119 0.000 2.010 323 C HN 0.496 nan 8.230 nan 0.000 0.483 324 E N -0.068 120.103 120.200 -0.048 0.000 2.333 324 E HA -0.137 4.213 4.350 0.000 0.000 0.198 324 E C 1.653 178.240 176.600 -0.021 0.000 1.007 324 E CA 0.705 57.089 56.400 -0.027 0.000 0.845 324 E CB -0.042 29.647 29.700 -0.018 0.000 0.766 324 E HN 0.610 nan 8.360 nan 0.000 0.507 325 R N -0.914 119.571 120.500 -0.026 0.000 2.552 325 R HA 0.152 4.492 4.340 0.000 0.000 0.314 325 R C 0.760 177.046 176.300 -0.023 0.000 1.041 325 R CA 0.408 56.495 56.100 -0.021 0.000 1.076 325 R CB 1.007 31.294 30.300 -0.021 0.000 1.290 325 R HN 0.189 nan 8.270 nan 0.000 0.563 326 G N 1.179 109.964 108.800 -0.024 0.000 2.195 326 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 326 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 326 G C -0.054 174.831 174.900 -0.025 0.000 0.984 326 G CA -0.510 44.577 45.100 -0.022 0.000 0.633 326 G HN 0.109 nan 8.290 nan 0.000 0.525 327 R N 0.833 121.314 120.500 -0.032 0.000 2.248 327 R HA 0.421 4.761 4.340 0.000 0.000 0.337 327 R C 0.929 177.209 176.300 -0.033 0.000 1.106 327 R CA -0.245 55.833 56.100 -0.036 0.000 0.959 327 R CB 0.589 30.862 30.300 -0.045 0.000 1.075 327 R HN 0.452 nan 8.270 nan 0.000 0.480 328 K N 1.019 121.407 120.400 -0.019 0.000 2.404 328 K HA 0.091 4.411 4.320 0.000 0.000 0.194 328 K C -0.345 176.272 176.600 0.028 0.000 1.023 328 K CA 0.335 56.620 56.287 -0.003 0.000 1.094 328 K CB 0.323 32.826 32.500 0.005 0.000 0.841 328 K HN 0.353 nan 8.250 nan 0.000 0.523 329 N N 1.025 119.737 118.700 0.019 0.000 2.448 329 N HA 0.388 5.128 4.740 0.000 0.000 0.279 329 N C -1.384 174.116 175.510 -0.017 0.000 1.025 329 N CA -0.362 52.730 53.050 0.072 0.000 0.898 329 N CB 1.734 40.236 38.487 0.024 0.000 1.303 329 N HN -0.064 nan 8.380 nan 0.000 0.495 330 I N 1.638 122.259 120.570 0.085 0.000 2.582 330 I HA 0.389 4.559 4.170 0.000 0.000 0.292 330 I C -1.326 174.863 176.117 0.120 0.000 1.066 330 I CA -1.023 60.285 61.300 0.014 0.000 1.053 330 I CB 2.098 40.098 38.000 -0.000 0.000 1.241 330 I HN 0.252 nan 8.210 nan 0.000 0.421 331 L N 7.291 128.511 121.223 -0.005 0.000 2.316 331 L HA 0.549 4.889 4.340 0.000 0.000 0.280 331 L C -1.130 175.700 176.870 -0.067 0.000 1.006 331 L CA -0.158 54.715 54.840 0.054 0.000 0.836 331 L CB 1.089 43.131 42.059 -0.027 0.000 1.221 331 L HN 0.447 nan 8.230 nan 0.000 0.418 332 L N 5.737 126.941 121.223 -0.031 0.000 2.305 332 L HA 0.526 4.866 4.340 0.000 0.000 0.281 332 L C -0.574 176.231 176.870 -0.108 0.000 1.085 332 L CA -0.632 54.159 54.840 -0.081 0.000 0.813 332 L CB 1.456 43.492 42.059 -0.037 0.000 1.157 332 L HN 0.344 nan 8.230 nan 0.000 0.436 333 V N 4.571 124.375 119.914 -0.183 0.000 2.407 333 V HA 0.285 4.405 4.120 0.000 0.000 0.291 333 V C -2.062 174.003 176.094 -0.048 0.000 1.018 333 V CA -1.378 60.824 62.300 -0.162 0.000 0.842 333 V CB 1.829 33.399 31.823 -0.422 0.000 0.996 333 V HN 0.614 nan 8.190 nan 0.000 0.426 334 P HA 0.150 nan 4.420 nan 0.000 0.252 334 P C 0.613 177.996 177.300 0.139 0.000 1.727 334 P CA 0.064 63.275 63.100 0.185 0.000 1.134 334 P CB 0.751 32.647 31.700 0.328 0.000 1.876 335 I N 2.426 122.976 120.570 -0.033 0.000 3.111 335 I HA -0.018 4.153 4.170 0.000 0.000 0.272 335 I C 1.547 177.617 176.117 -0.080 0.000 1.268 335 I CA 0.844 61.959 61.300 -0.308 0.000 1.467 335 I CB -0.092 37.744 38.000 -0.274 0.000 1.087 335 I HN 0.252 nan 8.210 nan 0.000 0.467 336 A N -1.221 121.678 122.820 0.132 0.000 2.603 336 A HA 0.357 4.677 4.320 0.000 0.000 0.277 336 A C -0.146 177.677 177.584 0.398 0.000 1.158 336 A CA -0.256 51.929 52.037 0.247 0.000 0.962 336 A CB -0.113 19.070 19.000 0.303 0.000 1.189 336 A HN 0.193 nan 8.150 nan 0.000 0.552 337 F N 0.528 120.568 119.950 0.149 0.000 2.787 337 F HA 0.298 4.825 4.527 0.000 0.000 0.340 337 F C 1.165 177.013 175.800 0.081 0.000 1.232 337 F CA -0.021 58.016 58.000 0.062 0.000 1.051 337 F CB 1.517 40.452 39.000 -0.108 0.000 1.330 337 F HN 0.048 nan 8.300 nan 0.000 0.522 338 T N -0.469 113.886 114.554 -0.331 0.000 3.160 338 T HA 0.191 4.541 4.350 0.000 0.000 0.257 338 T C 0.634 175.174 174.700 -0.266 0.000 1.147 338 T CA 0.459 62.376 62.100 -0.304 0.000 1.064 338 T CB -0.170 68.438 68.868 -0.434 0.000 0.949 338 T HN 0.293 nan 8.240 nan 0.000 0.526 339 S N 1.083 116.665 115.700 -0.197 0.000 2.607 339 S HA 0.435 4.905 4.470 0.000 0.000 0.303 339 S C -0.671 174.168 174.600 0.398 0.000 1.086 339 S CA -0.882 57.341 58.200 0.038 0.000 0.995 339 S CB 1.281 64.516 63.200 0.059 0.000 1.084 339 S HN 0.349 nan 8.310 nan 0.000 0.507 340 D N 2.699 123.269 120.400 0.285 0.000 2.443 340 D HA 0.205 4.845 4.640 0.000 0.000 0.239 340 D C 0.281 176.817 176.300 0.393 0.000 1.136 340 D CA 0.717 54.869 54.000 0.252 0.000 0.879 340 D CB 0.305 41.211 40.800 0.177 0.000 1.195 340 D HN 0.666 nan 8.370 nan 0.000 0.443 341 H N -0.934 118.258 119.070 0.203 0.000 2.947 341 H HA 0.414 4.971 4.556 0.000 0.000 0.290 341 H C -0.040 175.306 175.328 0.030 0.000 1.430 341 H CA -0.992 55.140 56.048 0.141 0.000 1.189 341 H CB 0.085 29.927 29.762 0.133 0.000 1.875 341 H HN 0.171 nan 8.280 nan 0.000 0.568 342 I N 1.787 122.378 120.570 0.035 0.000 2.683 342 I HA -0.041 4.129 4.170 0.000 0.000 0.286 342 I C 0.792 176.859 176.117 -0.084 0.000 1.175 342 I CA 0.554 61.791 61.300 -0.105 0.000 1.429 342 I CB 0.283 38.178 38.000 -0.174 0.000 1.371 342 I HN 0.392 nan 8.210 nan 0.000 0.569 343 E N 3.833 123.961 120.200 -0.121 0.000 2.602 343 E HA 0.265 4.615 4.350 0.000 0.000 0.255 343 E C 0.135 176.679 176.600 -0.092 0.000 1.268 343 E CA -0.643 55.688 56.400 -0.115 0.000 1.007 343 E CB 0.621 30.259 29.700 -0.103 0.000 1.208 343 E HN 0.671 nan 8.360 nan 0.000 0.584 344 T N -1.491 113.017 114.554 -0.078 0.000 2.847 344 T HA 0.098 4.448 4.350 0.000 0.000 0.279 344 T C 1.062 175.693 174.700 -0.115 0.000 0.984 344 T CA -0.757 61.293 62.100 -0.083 0.000 0.988 344 T CB 0.717 69.563 68.868 -0.037 0.000 1.040 344 T HN 0.373 nan 8.240 nan 0.000 0.528 345 L N 0.480 121.578 121.223 -0.209 0.000 2.013 345 L HA -0.067 4.273 4.340 0.000 0.000 0.212 345 L C 2.125 178.780 176.870 -0.357 0.000 1.073 345 L CA 1.805 56.422 54.840 -0.373 0.000 0.753 345 L CB -1.166 40.482 42.059 -0.684 0.000 0.890 345 L HN 0.814 nan 8.230 nan 0.000 0.432 346 Y N -0.499 119.753 120.300 -0.080 0.000 2.578 346 Y HA -0.036 4.514 4.550 0.000 0.000 0.297 346 Y C 2.098 177.988 175.900 -0.016 0.000 1.176 346 Y CA 0.608 58.694 58.100 -0.024 0.000 1.315 346 Y CB -0.119 38.327 38.460 -0.022 0.000 1.031 346 Y HN 0.407 nan 8.280 nan 0.000 0.524 347 E N -0.865 119.368 120.200 0.054 0.000 2.389 347 E HA 0.100 4.450 4.350 0.000 0.000 0.199 347 E C 1.396 177.995 176.600 -0.002 0.000 0.978 347 E CA 0.339 56.754 56.400 0.024 0.000 0.912 347 E CB 0.284 29.980 29.700 -0.007 0.000 0.907 347 E HN 0.446 nan 8.360 nan 0.000 0.494 348 L N 0.186 121.396 121.223 -0.023 0.000 2.642 348 L HA 0.206 4.546 4.340 0.000 0.000 0.233 348 L C 0.705 177.572 176.870 -0.005 0.000 1.077 348 L CA 0.016 54.842 54.840 -0.024 0.000 0.879 348 L CB 0.634 42.665 42.059 -0.047 0.000 1.151 348 L HN -0.030 nan 8.230 nan 0.000 0.495 349 D N 0.975 121.379 120.400 0.006 0.000 2.317 349 D HA 0.145 4.785 4.640 0.000 0.000 0.234 349 D C 1.054 177.400 176.300 0.076 0.000 1.112 349 D CA -0.214 53.822 54.000 0.059 0.000 0.840 349 D CB 1.709 42.605 40.800 0.160 0.000 1.078 349 D HN -0.091 nan 8.370 nan 0.000 0.486 350 I N 3.097 123.692 120.570 0.042 0.000 2.179 350 I HA -0.206 3.965 4.170 0.000 0.000 0.242 350 I C 2.106 178.239 176.117 0.027 0.000 1.088 350 I CA 0.970 62.290 61.300 0.033 0.000 1.357 350 I CB -0.651 37.355 38.000 0.009 0.000 1.051 350 I HN 0.493 nan 8.210 nan 0.000 0.409 351 E N 0.435 120.625 120.200 -0.017 0.000 2.038 351 E HA -0.238 4.112 4.350 0.000 0.000 0.195 351 E C 2.307 178.855 176.600 -0.086 0.000 1.000 351 E CA 1.578 57.920 56.400 -0.095 0.000 0.803 351 E CB -0.650 28.926 29.700 -0.206 0.000 0.750 351 E HN 0.481 nan 8.360 nan 0.000 0.448 352 Y N 1.739 122.034 120.300 -0.008 0.000 2.181 352 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 352 Y C 2.883 178.894 175.900 0.185 0.000 1.146 352 Y CA 1.637 59.753 58.100 0.026 0.000 1.164 352 Y CB -0.672 37.666 38.460 -0.204 0.000 0.982 352 Y HN 0.099 nan 8.280 nan 0.000 0.515 353 S N -0.443 115.445 115.700 0.313 0.000 2.382 353 S HA -0.299 4.171 4.470 0.000 0.000 0.228 353 S C 1.986 176.681 174.600 0.158 0.000 1.027 353 S CA 1.480 59.846 58.200 0.276 0.000 0.991 353 S CB -0.624 62.681 63.200 0.174 0.000 0.823 353 S HN 0.640 nan 8.310 nan 0.000 0.469 354 Q N 0.729 120.591 119.800 0.102 0.000 2.083 354 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 354 Q C 2.104 178.136 176.000 0.054 0.000 0.969 354 Q CA 1.497 57.333 55.803 0.054 0.000 0.838 354 Q CB -0.230 28.521 28.738 0.021 0.000 0.900 354 Q HN 0.507 nan 8.270 nan 0.000 0.436 355 V N 1.174 121.128 119.914 0.067 0.000 2.343 355 V HA -0.252 3.868 4.120 0.000 0.000 0.247 355 V C 2.283 178.430 176.094 0.088 0.000 1.051 355 V CA 1.445 63.783 62.300 0.062 0.000 1.036 355 V CB -0.553 31.305 31.823 0.058 0.000 0.654 355 V HN 0.390 nan 8.190 nan 0.000 0.451 356 L N 0.735 122.041 121.223 0.139 0.000 2.056 356 L HA -0.011 4.329 4.340 0.000 0.000 0.207 356 L C 2.451 179.333 176.870 0.020 0.000 1.078 356 L CA 2.256 57.138 54.840 0.069 0.000 0.749 356 L CB -0.879 41.191 42.059 0.018 0.000 0.901 356 L HN 0.221 nan 8.230 nan 0.000 0.433 357 A N -0.942 121.898 122.820 0.034 0.000 1.972 357 A HA -0.197 4.123 4.320 0.000 0.000 0.219 357 A C 2.278 179.870 177.584 0.012 0.000 1.169 357 A CA 1.796 53.843 52.037 0.016 0.000 0.635 357 A CB -0.416 18.598 19.000 0.023 0.000 0.810 357 A HN 0.515 nan 8.150 nan 0.000 0.446 358 K N -0.768 119.642 120.400 0.018 0.000 2.211 358 K HA 0.016 4.336 4.320 0.000 0.000 0.201 358 K C 1.806 178.412 176.600 0.010 0.000 1.052 358 K CA 1.064 57.358 56.287 0.012 0.000 0.973 358 K CB 0.022 32.529 32.500 0.011 0.000 0.766 358 K HN 0.556 nan 8.250 nan 0.000 0.466 359 E N -0.001 120.207 120.200 0.014 0.000 2.086 359 E HA -0.106 4.244 4.350 0.000 0.000 0.190 359 E C 2.031 178.633 176.600 0.003 0.000 0.975 359 E CA 1.328 57.735 56.400 0.012 0.000 0.813 359 E CB 0.215 29.928 29.700 0.022 0.000 0.768 359 E HN 0.457 nan 8.360 nan 0.000 0.457 360 C N -1.943 117.354 119.300 -0.005 0.000 3.230 360 C HA 0.576 5.036 4.460 0.000 0.000 0.300 360 C C 1.512 176.494 174.990 -0.014 0.000 1.292 360 C CA 0.040 59.049 59.018 -0.015 0.000 1.707 360 C CB -0.140 27.581 27.740 -0.032 0.000 2.181 360 C HN 0.416 nan 8.230 nan 0.000 0.655 361 G N 1.617 110.412 108.800 -0.009 0.000 2.256 361 G HA2 -0.133 3.827 3.960 0.000 0.000 0.272 361 G HA3 -0.133 3.827 3.960 0.000 0.000 0.272 361 G C -0.012 174.884 174.900 -0.008 0.000 1.076 361 G CA 0.414 45.511 45.100 -0.005 0.000 0.882 361 G HN 1.463 nan 8.290 nan 0.000 0.497 362 V N -0.669 119.234 119.914 -0.017 0.000 2.788 362 V HA 0.279 4.399 4.120 0.000 0.000 0.307 362 V C 1.284 177.379 176.094 0.002 0.000 1.069 362 V CA 1.729 64.018 62.300 -0.019 0.000 1.173 362 V CB 0.860 32.657 31.823 -0.043 0.000 0.925 362 V HN 0.614 nan 8.190 nan 0.000 0.492 363 E N 3.858 124.069 120.200 0.019 0.000 2.256 363 E HA 0.220 4.570 4.350 0.000 0.000 0.198 363 E C -0.296 176.327 176.600 0.038 0.000 0.908 363 E CA 0.317 56.735 56.400 0.030 0.000 0.915 363 E CB 0.406 30.132 29.700 0.043 0.000 0.890 363 E HN 0.827 nan 8.360 nan 0.000 0.484 364 N N 0.360 119.108 118.700 0.080 0.000 2.478 364 N HA 0.367 5.107 4.740 0.000 0.000 0.291 364 N C -1.533 174.065 175.510 0.148 0.000 1.090 364 N CA -0.206 52.890 53.050 0.076 0.000 0.911 364 N CB 2.265 40.803 38.487 0.085 0.000 1.546 364 N HN -0.077 nan 8.380 nan 0.000 0.500 365 I N 2.029 122.630 120.570 0.051 0.000 2.439 365 I HA 0.466 4.636 4.170 0.000 0.000 0.283 365 I C -0.287 175.841 176.117 0.017 0.000 1.023 365 I CA -0.520 60.825 61.300 0.075 0.000 1.100 365 I CB 1.192 39.215 38.000 0.038 0.000 1.238 365 I HN 0.280 nan 8.210 nan 0.000 0.445 366 R N 4.573 125.116 120.500 0.073 0.000 2.912 366 R HA 0.698 5.038 4.340 0.000 0.000 0.262 366 R C -0.725 175.603 176.300 0.046 0.000 1.057 366 R CA -1.090 55.005 56.100 -0.009 0.000 0.981 366 R CB 2.898 33.113 30.300 -0.140 0.000 1.201 366 R HN 0.481 nan 8.270 nan 0.000 0.484 367 R N 0.658 121.162 120.500 0.007 0.000 2.561 367 R HA 0.505 4.845 4.340 0.000 0.000 0.297 367 R C -1.084 175.229 176.300 0.023 0.000 0.969 367 R CA -0.430 55.674 56.100 0.007 0.000 0.879 367 R CB 1.872 32.158 30.300 -0.024 0.000 1.178 367 R HN 0.783 nan 8.270 nan 0.000 0.445 368 A N 3.594 126.439 122.820 0.041 0.000 2.445 368 A HA 0.114 4.434 4.320 0.000 0.000 0.242 368 A C 0.001 177.630 177.584 0.074 0.000 1.075 368 A CA -0.279 51.803 52.037 0.074 0.000 0.777 368 A CB 0.151 19.212 19.000 0.101 0.000 1.013 368 A HN 0.862 nan 8.150 nan 0.000 0.493 369 E N 2.198 122.429 120.200 0.052 0.000 2.398 369 E HA 0.315 4.665 4.350 0.000 0.000 0.263 369 E C -0.347 176.346 176.600 0.155 0.000 1.046 369 E CA -0.351 56.063 56.400 0.024 0.000 0.908 369 E CB 0.385 30.015 29.700 -0.117 0.000 0.963 369 E HN 0.401 nan 8.360 nan 0.000 0.431 370 S N 1.915 117.635 115.700 0.033 0.000 2.584 370 S HA 0.033 4.503 4.470 0.000 0.000 0.270 370 S C 1.382 175.905 174.600 -0.128 0.000 1.346 370 S CA -0.622 57.559 58.200 -0.031 0.000 1.018 370 S CB 0.470 63.614 63.200 -0.093 0.000 0.899 370 S HN 0.506 nan 8.310 nan 0.000 0.542 371 L N 1.533 122.533 121.223 -0.372 0.000 2.187 371 L HA -0.202 4.138 4.340 0.000 0.000 0.213 371 L C 1.515 178.079 176.870 -0.509 0.000 1.100 371 L CA 0.508 54.975 54.840 -0.621 0.000 0.765 371 L CB -1.058 40.259 42.059 -1.236 0.000 0.904 371 L HN 0.631 nan 8.230 nan 0.000 0.437 372 N N 0.697 119.005 118.700 -0.652 0.000 1.060 372 N HA -0.287 4.453 4.740 0.000 0.000 0.145 372 N C 1.212 176.344 175.510 -0.630 0.000 0.398 372 N CA 2.267 54.644 53.050 -1.120 0.000 0.963 372 N CB -1.341 35.988 38.487 -1.930 0.000 1.550 372 N HN 0.390 nan 8.380 nan 0.000 0.474 373 G N 0.856 109.264 108.800 -0.652 0.000 3.383 373 G HA2 0.048 4.008 3.960 0.000 0.000 0.251 373 G HA3 0.048 4.008 3.960 0.000 0.000 0.251 373 G C 0.299 175.230 174.900 0.053 0.000 1.203 373 G CA -0.161 44.950 45.100 0.018 0.000 0.852 373 G HN 0.598 nan 8.290 nan 0.000 0.531 374 N N 1.496 120.203 118.700 0.010 0.000 2.434 374 N HA 0.060 4.800 4.740 0.000 0.000 0.268 374 N C -0.624 174.945 175.510 0.099 0.000 1.256 374 N CA -1.193 51.900 53.050 0.071 0.000 0.914 374 N CB 1.586 40.112 38.487 0.065 0.000 1.088 374 N HN -0.030 nan 8.380 nan 0.000 0.478 375 P HA -0.199 nan 4.420 nan 0.000 0.219 375 P C 1.292 178.613 177.300 0.035 0.000 1.146 375 P CA 0.736 63.865 63.100 0.049 0.000 0.808 375 P CB 0.206 31.929 31.700 0.038 0.000 0.779 376 L N -1.412 119.841 121.223 0.050 0.000 2.275 376 L HA 0.022 4.362 4.340 0.000 0.000 0.215 376 L C 2.412 179.315 176.870 0.055 0.000 1.119 376 L CA 1.246 56.107 54.840 0.035 0.000 0.790 376 L CB -1.319 40.760 42.059 0.033 0.000 0.919 376 L HN -0.179 nan 8.230 nan 0.000 0.443 377 F N -1.183 118.704 119.950 -0.105 0.000 2.206 377 F HA -0.170 4.357 4.527 0.000 0.000 0.298 377 F C 2.374 178.100 175.800 -0.123 0.000 1.090 377 F CA 1.170 59.089 58.000 -0.134 0.000 1.323 377 F CB 0.098 39.001 39.000 -0.162 0.000 1.028 377 F HN 0.018 nan 8.300 nan 0.000 0.492 378 S N 0.315 115.923 115.700 -0.153 0.000 2.382 378 S HA -0.223 4.247 4.470 0.000 0.000 0.228 378 S C 1.912 176.375 174.600 -0.228 0.000 1.027 378 S CA 1.312 59.367 58.200 -0.241 0.000 0.991 378 S CB -0.314 62.818 63.200 -0.113 0.000 0.823 378 S HN 0.341 nan 8.310 nan 0.000 0.469 379 K N 1.216 121.529 120.400 -0.144 0.000 2.097 379 K HA -0.010 4.310 4.320 0.000 0.000 0.205 379 K C 2.159 178.660 176.600 -0.166 0.000 1.050 379 K CA 1.031 57.248 56.287 -0.115 0.000 0.938 379 K CB -0.268 32.201 32.500 -0.052 0.000 0.718 379 K HN 0.302 nan 8.250 nan 0.000 0.442 380 A N 1.290 123.974 122.820 -0.227 0.000 1.898 380 A HA -0.108 4.213 4.320 0.000 0.000 0.216 380 A C 2.068 179.318 177.584 -0.557 0.000 1.181 380 A CA 1.159 52.984 52.037 -0.353 0.000 0.620 380 A CB -0.548 18.303 19.000 -0.248 0.000 0.819 380 A HN 0.284 nan 8.150 nan 0.000 0.442 381 L N -0.784 120.104 121.223 -0.559 0.000 2.017 381 L HA -0.195 4.145 4.340 0.000 0.000 0.208 381 L C 3.116 179.812 176.870 -0.290 0.000 1.073 381 L CA 1.177 55.757 54.840 -0.433 0.000 0.745 381 L CB -0.668 41.130 42.059 -0.435 0.000 0.894 381 L HN 0.432 nan 8.230 nan 0.000 0.432 382 A N -0.018 122.654 122.820 -0.246 0.000 1.902 382 A HA -0.293 4.027 4.320 0.000 0.000 0.217 382 A C 1.952 179.445 177.584 -0.151 0.000 1.181 382 A CA 2.152 54.073 52.037 -0.193 0.000 0.623 382 A CB -0.700 18.199 19.000 -0.168 0.000 0.818 382 A HN 0.461 nan 8.150 nan 0.000 0.443 383 D N -0.375 119.948 120.400 -0.128 0.000 2.117 383 D HA -0.132 4.508 4.640 0.000 0.000 0.197 383 D C 1.841 178.111 176.300 -0.049 0.000 0.987 383 D CA 1.270 55.271 54.000 0.002 0.000 0.829 383 D CB -0.169 40.694 40.800 0.103 0.000 0.961 383 D HN 0.411 nan 8.370 nan 0.000 0.460 384 L N -0.392 120.661 121.223 -0.284 0.000 2.012 384 L HA -0.172 4.168 4.340 0.000 0.000 0.210 384 L C 2.540 179.190 176.870 -0.366 0.000 1.073 384 L CA 0.755 55.366 54.840 -0.381 0.000 0.748 384 L CB -0.336 41.278 42.059 -0.741 0.000 0.891 384 L HN 0.073 nan 8.230 nan 0.000 0.431 385 V N -1.023 118.628 119.914 -0.438 0.000 2.343 385 V HA -0.352 3.768 4.120 0.000 0.000 0.247 385 V C 2.379 178.447 176.094 -0.042 0.000 1.051 385 V CA 2.011 64.124 62.300 -0.312 0.000 1.036 385 V CB -0.849 30.798 31.823 -0.293 0.000 0.654 385 V HN 0.550 nan 8.190 nan 0.000 0.451 386 H N 0.081 119.067 119.070 -0.141 0.000 2.290 386 H HA -0.174 4.382 4.556 0.000 0.000 0.298 386 H C 2.532 177.839 175.328 -0.034 0.000 1.087 386 H CA 1.697 57.700 56.048 -0.076 0.000 1.291 386 H CB 0.215 29.934 29.762 -0.071 0.000 1.369 386 H HN 0.418 nan 8.280 nan 0.000 0.492 387 S N -0.637 115.015 115.700 -0.081 0.000 2.383 387 S HA -0.213 4.257 4.470 0.000 0.000 0.229 387 S C 1.879 176.447 174.600 -0.053 0.000 1.030 387 S CA 1.461 59.589 58.200 -0.120 0.000 1.002 387 S CB -0.471 62.714 63.200 -0.025 0.000 0.829 387 S HN 0.594 nan 8.310 nan 0.000 0.467 388 H N 1.490 120.490 119.070 -0.117 0.000 2.319 388 H HA 0.018 4.574 4.556 0.000 0.000 0.299 388 H C 1.837 177.129 175.328 -0.060 0.000 1.092 388 H CA 1.836 57.826 56.048 -0.097 0.000 1.302 388 H CB -0.427 29.244 29.762 -0.152 0.000 1.373 388 H HN 0.353 nan 8.280 nan 0.000 0.497 389 I N 0.274 120.800 120.570 -0.074 0.000 2.179 389 I HA -0.304 3.866 4.170 0.000 0.000 0.242 389 I C 2.467 178.519 176.117 -0.107 0.000 1.088 389 I CA 1.628 62.873 61.300 -0.093 0.000 1.357 389 I CB -0.400 37.633 38.000 0.055 0.000 1.051 389 I HN 0.436 nan 8.210 nan 0.000 0.409 390 Q N 0.362 120.097 119.800 -0.109 0.000 2.135 390 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 390 Q C 2.331 178.266 176.000 -0.108 0.000 0.981 390 Q CA 2.036 57.767 55.803 -0.118 0.000 0.856 390 Q CB -0.281 28.337 28.738 -0.200 0.000 0.902 390 Q HN 0.607 nan 8.270 nan 0.000 0.425 391 S N -0.019 115.607 115.700 -0.122 0.000 2.453 391 S HA -0.109 4.361 4.470 0.000 0.000 0.231 391 S C 0.605 175.138 174.600 -0.112 0.000 1.005 391 S CA 0.809 58.949 58.200 -0.100 0.000 0.949 391 S CB -0.250 62.903 63.200 -0.078 0.000 0.774 391 S HN 0.525 nan 8.310 nan 0.000 0.510 392 N N 0.649 119.250 118.700 -0.165 0.000 2.863 392 N HA -0.162 4.578 4.740 0.000 0.000 0.245 392 N C -0.833 174.590 175.510 -0.145 0.000 1.001 392 N CA 0.834 53.795 53.050 -0.148 0.000 0.901 392 N CB -1.336 37.102 38.487 -0.081 0.000 1.124 392 N HN 0.662 nan 8.380 nan 0.000 0.582 393 E N 0.522 120.617 120.200 -0.174 0.000 2.404 393 E HA 0.082 4.432 4.350 0.000 0.000 0.261 393 E C 1.090 177.674 176.600 -0.026 0.000 1.074 393 E CA 0.023 56.381 56.400 -0.070 0.000 0.917 393 E CB 0.739 30.440 29.700 0.001 0.000 0.965 393 E HN 0.253 nan 8.360 nan 0.000 0.433 394 L N 1.054 122.330 121.223 0.088 0.000 2.463 394 L HA 0.147 4.487 4.340 0.000 0.000 0.219 394 L C 0.679 177.695 176.870 0.244 0.000 1.088 394 L CA 0.106 55.060 54.840 0.189 0.000 0.849 394 L CB 0.169 42.329 42.059 0.169 0.000 1.012 394 L HN 0.690 nan 8.230 nan 0.000 0.468 395 C N -4.079 115.324 119.300 0.172 0.000 3.216 395 C HA 0.460 4.920 4.460 0.000 0.000 0.346 395 C C 0.181 175.221 174.990 0.084 0.000 1.384 395 C CA -1.134 57.947 59.018 0.104 0.000 1.208 395 C CB 0.823 28.594 27.740 0.052 0.000 1.483 395 C HN 0.217 nan 8.230 nan 0.000 0.453 396 S N 0.616 116.346 115.700 0.050 0.000 2.603 396 S HA 0.355 4.825 4.470 0.000 0.000 0.268 396 S C 0.838 175.448 174.600 0.017 0.000 1.317 396 S CA 0.489 58.714 58.200 0.042 0.000 1.012 396 S CB 1.185 64.405 63.200 0.033 0.000 0.926 396 S HN 1.153 nan 8.310 nan 0.000 0.539 397 K N 0.675 121.085 120.400 0.017 0.000 2.097 397 K HA -0.076 4.244 4.320 0.000 0.000 0.206 397 K C 2.158 178.747 176.600 -0.018 0.000 1.049 397 K CA 1.547 57.838 56.287 0.006 0.000 0.933 397 K CB -0.433 32.072 32.500 0.009 0.000 0.717 397 K HN 0.623 nan 8.250 nan 0.000 0.442 398 Q N 0.023 119.801 119.800 -0.037 0.000 2.181 398 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 398 Q C 1.963 177.877 176.000 -0.144 0.000 0.980 398 Q CA 1.082 56.834 55.803 -0.085 0.000 0.862 398 Q CB -0.334 28.341 28.738 -0.104 0.000 0.905 398 Q HN 0.300 nan 8.270 nan 0.000 0.429 399 L N 1.085 122.223 121.223 -0.141 0.000 2.275 399 L HA -0.100 4.240 4.340 0.000 0.000 0.215 399 L C 2.117 178.953 176.870 -0.058 0.000 1.119 399 L CA 1.836 56.585 54.840 -0.152 0.000 0.790 399 L CB -0.560 41.443 42.059 -0.093 0.000 0.919 399 L HN 0.287 nan 8.230 nan 0.000 0.443 400 T N -3.069 111.469 114.554 -0.028 0.000 3.163 400 T HA 0.006 4.356 4.350 0.000 0.000 0.260 400 T C 0.489 175.182 174.700 -0.010 0.000 1.156 400 T CA 0.079 62.179 62.100 -0.000 0.000 1.072 400 T CB -0.320 68.554 68.868 0.010 0.000 0.937 400 T HN 0.080 nan 8.240 nan 0.000 0.528 401 L N 1.727 122.931 121.223 -0.032 0.000 2.343 401 L HA 0.626 4.966 4.340 0.000 0.000 0.278 401 L C -0.436 176.416 176.870 -0.030 0.000 0.996 401 L CA -0.555 54.269 54.840 -0.026 0.000 0.831 401 L CB 1.838 43.881 42.059 -0.026 0.000 1.232 401 L HN 0.013 nan 8.230 nan 0.000 0.413 402 S N 2.532 118.225 115.700 -0.011 0.000 2.624 402 S HA 0.337 4.807 4.470 0.000 0.000 0.263 402 S C -0.076 174.526 174.600 0.003 0.000 1.287 402 S CA -0.604 57.596 58.200 0.001 0.000 0.990 402 S CB 0.587 63.792 63.200 0.008 0.000 0.950 402 S HN 0.803 nan 8.310 nan 0.000 0.561 403 C N 2.958 122.268 119.300 0.016 0.000 2.634 403 C HA 0.103 4.563 4.460 0.000 0.000 0.417 403 C C -0.713 174.279 174.990 0.003 0.000 1.334 403 C CA -0.809 58.217 59.018 0.013 0.000 1.829 403 C CB -0.635 27.116 27.740 0.018 0.000 2.665 403 C HN 0.711 nan 8.230 nan 0.000 0.614 404 P HA -0.067 nan 4.420 nan 0.000 0.219 404 P C 0.510 177.806 177.300 -0.006 0.000 1.146 404 P CA 1.408 64.505 63.100 -0.004 0.000 0.808 404 P CB 0.071 31.768 31.700 -0.005 0.000 0.779 405 L N -2.069 119.149 121.223 -0.008 0.000 3.218 405 L HA 0.231 4.571 4.340 0.000 0.000 0.279 405 L C 0.304 177.167 176.870 -0.012 0.000 1.287 405 L CA -0.749 54.084 54.840 -0.012 0.000 1.024 405 L CB 0.027 42.075 42.059 -0.018 0.000 1.409 405 L HN -0.058 nan 8.230 nan 0.000 0.580 406 C N 1.370 120.666 119.300 -0.006 0.000 2.634 406 C HA 0.182 4.642 4.460 0.000 0.000 0.418 406 C C 1.765 176.751 174.990 -0.006 0.000 1.373 406 C CA 0.031 59.046 59.018 -0.004 0.000 1.756 406 C CB 0.195 27.938 27.740 0.005 0.000 2.589 406 C HN 0.472 nan 8.230 nan 0.000 0.602 407 V N 3.424 123.332 119.914 -0.009 0.000 3.159 407 V HA 0.337 4.457 4.120 0.000 0.000 0.333 407 V C 0.368 176.460 176.094 -0.004 0.000 1.424 407 V CA 0.024 62.319 62.300 -0.008 0.000 1.125 407 V CB -0.829 30.987 31.823 -0.012 0.000 1.075 407 V HN 0.851 nan 8.190 nan 0.000 0.482 408 N N 3.144 121.843 118.700 -0.001 0.000 2.485 408 N HA 0.417 5.157 4.740 0.000 0.000 0.243 408 N C -1.163 174.349 175.510 0.005 0.000 0.987 408 N CA -2.052 51.000 53.050 0.004 0.000 0.940 408 N CB 2.129 40.620 38.487 0.005 0.000 1.122 408 N HN 0.167 nan 8.380 nan 0.000 0.509 409 P HA -0.120 nan 4.420 nan 0.000 0.221 409 P C 1.118 178.411 177.300 -0.011 0.000 1.145 409 P CA 0.691 63.793 63.100 0.002 0.000 0.795 409 P CB 0.579 32.286 31.700 0.013 0.000 0.775 410 V N -0.056 119.860 119.914 0.003 0.000 2.667 410 V HA -0.193 3.928 4.120 0.000 0.000 0.252 410 V C 2.872 178.916 176.094 -0.084 0.000 1.065 410 V CA 1.542 63.830 62.300 -0.019 0.000 1.083 410 V CB -1.492 30.375 31.823 0.074 0.000 0.692 410 V HN 0.185 nan 8.190 nan 0.000 0.468 411 C N -0.051 119.234 119.300 -0.026 0.000 2.398 411 C HA -0.221 4.239 4.460 0.000 0.000 0.276 411 C C 2.915 177.885 174.990 -0.033 0.000 1.222 411 C CA 1.690 60.706 59.018 -0.004 0.000 1.746 411 C CB -1.165 26.591 27.740 0.026 0.000 2.039 411 C HN 0.589 nan 8.230 nan 0.000 0.470 412 R N 0.813 121.284 120.500 -0.048 0.000 2.096 412 R HA -0.129 4.211 4.340 0.000 0.000 0.235 412 R C 2.088 178.322 176.300 -0.109 0.000 1.127 412 R CA 1.434 57.504 56.100 -0.050 0.000 0.968 412 R CB -0.210 30.067 30.300 -0.037 0.000 0.861 412 R HN 0.505 nan 8.270 nan 0.000 0.440 413 E N -0.116 119.941 120.200 -0.238 0.000 2.072 413 E HA -0.116 4.234 4.350 0.000 0.000 0.191 413 E C 1.948 178.219 176.600 -0.548 0.000 0.985 413 E CA 1.697 57.809 56.400 -0.481 0.000 0.801 413 E CB -0.361 28.815 29.700 -0.874 0.000 0.750 413 E HN 0.366 nan 8.360 nan 0.000 0.452 414 T N 1.802 116.092 114.554 -0.440 0.000 2.746 414 T HA -0.130 4.220 4.350 0.000 0.000 0.267 414 T C 1.791 176.603 174.700 0.187 0.000 1.039 414 T CA 1.212 63.245 62.100 -0.111 0.000 1.142 414 T CB 0.004 68.903 68.868 0.050 0.000 0.866 414 T HN 0.015 nan 8.240 nan 0.000 0.444 415 K N 1.502 121.975 120.400 0.123 0.000 2.009 415 K HA -0.083 4.237 4.320 0.000 0.000 0.210 415 K C 2.435 179.139 176.600 0.173 0.000 1.049 415 K CA 1.662 58.054 56.287 0.175 0.000 0.929 415 K CB -0.638 31.909 32.500 0.079 0.000 0.714 415 K HN 0.275 nan 8.250 nan 0.000 0.440 416 S N 0.756 116.503 115.700 0.078 0.000 2.382 416 S HA -0.129 4.342 4.470 0.000 0.000 0.228 416 S C 1.644 176.286 174.600 0.069 0.000 1.027 416 S CA 1.188 59.422 58.200 0.057 0.000 0.991 416 S CB -0.477 62.730 63.200 0.012 0.000 0.823 416 S HN 0.417 nan 8.310 nan 0.000 0.469 417 F N 1.585 121.486 119.950 -0.082 0.000 2.091 417 F HA -0.164 4.364 4.527 0.000 0.000 0.299 417 F C 1.684 177.348 175.800 -0.226 0.000 1.103 417 F CA 1.495 59.391 58.000 -0.174 0.000 1.228 417 F CB -0.402 38.443 39.000 -0.258 0.000 0.984 417 F HN 0.155 nan 8.300 nan 0.000 0.477 418 F N 0.169 120.219 119.950 0.168 0.000 2.187 418 F HA -0.105 4.422 4.527 0.000 0.000 0.295 418 F C 2.789 178.607 175.800 0.030 0.000 1.091 418 F CA 1.549 59.607 58.000 0.097 0.000 1.308 418 F CB -1.164 37.964 39.000 0.213 0.000 1.030 418 F HN 0.027 nan 8.300 nan 0.000 0.487 419 T N -3.584 111.095 114.554 0.207 0.000 2.962 419 T HA -0.095 4.255 4.350 0.000 0.000 0.270 419 T C 1.665 176.390 174.700 0.042 0.000 1.088 419 T CA 1.430 63.599 62.100 0.115 0.000 1.127 419 T CB -0.481 68.441 68.868 0.089 0.000 0.883 419 T HN 0.090 nan 8.240 nan 0.000 0.493 420 S N 0.852 116.545 115.700 -0.011 0.000 2.556 420 S HA 0.182 4.652 4.470 0.000 0.000 0.216 420 S C 0.675 175.217 174.600 -0.096 0.000 0.970 420 S CA -0.395 57.774 58.200 -0.052 0.000 0.912 420 S CB -0.067 63.094 63.200 -0.064 0.000 0.790 420 S HN 0.496 nan 8.310 nan 0.000 0.504 421 Q N 1.943 121.673 119.800 -0.116 0.000 2.386 421 Q HA 0.056 4.396 4.340 0.000 0.000 0.282 421 Q C 0.265 176.231 176.000 -0.056 0.000 1.050 421 Q CA 0.343 56.070 55.803 -0.127 0.000 0.918 421 Q CB 0.254 28.951 28.738 -0.068 0.000 1.266 421 Q HN 0.454 nan 8.270 nan 0.000 0.423 422 Q N 1.389 121.154 119.800 -0.058 0.000 2.330 422 Q HA 0.183 4.523 4.340 0.000 0.000 0.279 422 Q C -0.691 175.299 176.000 -0.018 0.000 1.024 422 Q CA -0.139 55.643 55.803 -0.035 0.000 0.900 422 Q CB 0.300 29.016 28.738 -0.036 0.000 1.221 422 Q HN 0.457 nan 8.270 nan 0.000 0.396 423 L N 0.000 121.214 121.223 -0.015 0.000 2.949 423 L HA 0.000 4.340 4.340 0.000 0.000 0.249 423 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 423 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502