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 3n5r_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE PPPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.303 176.600 -0.496 0.000 0.988 69 K CA 0.000 55.989 56.287 -0.496 0.000 0.838 69 K CB 0.000 32.071 32.500 -0.716 0.000 1.064 70 F N 4.427 124.384 119.950 0.013 0.000 2.332 70 F HA 0.397 4.925 4.527 0.002 0.000 0.368 70 F C -2.118 173.776 175.800 0.157 0.000 1.110 70 F CA -2.597 55.436 58.000 0.054 0.000 1.087 70 F CB 0.537 39.554 39.000 0.029 0.000 1.235 70 F HN -0.037 nan 8.300 nan 0.000 0.470 71 P HA 0.025 nan 4.420 nan 0.000 0.264 71 P C -0.232 177.182 177.300 0.190 0.000 1.193 71 P CA -0.293 62.923 63.100 0.193 0.000 0.763 71 P CB 0.822 32.594 31.700 0.120 0.000 0.810 72 R N 2.558 123.099 120.500 0.069 0.000 2.296 72 R HA 0.291 4.632 4.340 0.002 0.000 0.323 72 R C -0.736 175.451 176.300 -0.189 0.000 1.067 72 R CA -0.330 55.590 56.100 -0.301 0.000 0.946 72 R CB 0.174 30.365 30.300 -0.183 0.000 0.991 72 R HN 0.269 nan 8.270 nan 0.000 0.448 73 V N 5.523 125.295 119.914 -0.236 0.000 2.370 73 V HA 0.313 4.434 4.120 0.002 0.000 0.283 73 V C -0.098 175.923 176.094 -0.122 0.000 1.023 73 V CA -0.618 61.628 62.300 -0.090 0.000 0.857 73 V CB 1.401 33.211 31.823 -0.022 0.000 0.985 73 V HN 0.675 nan 8.190 nan 0.000 0.443 74 K N 4.092 124.454 120.400 -0.064 0.000 2.270 74 K HA 0.401 4.722 4.320 0.002 0.000 0.255 74 K C -0.645 175.910 176.600 -0.075 0.000 0.936 74 K CA -0.682 55.503 56.287 -0.170 0.000 0.809 74 K CB 1.465 33.745 32.500 -0.367 0.000 1.131 74 K HN 0.710 nan 8.250 nan 0.000 0.427 75 N N 4.103 122.739 118.700 -0.107 0.000 2.426 75 N HA 0.090 4.831 4.740 0.002 0.000 0.257 75 N C -0.280 175.206 175.510 -0.040 0.000 1.002 75 N CA -0.298 52.778 53.050 0.042 0.000 0.942 75 N CB 0.515 39.042 38.487 0.067 0.000 1.112 75 N HN 0.675 nan 8.380 nan 0.000 0.499 76 W N 2.127 123.501 121.300 0.124 0.000 2.905 76 W HA 0.145 4.807 4.660 0.002 0.000 0.251 76 W C 2.065 178.628 176.519 0.074 0.000 1.305 76 W CA -0.136 57.273 57.345 0.106 0.000 1.465 76 W CB 0.262 29.807 29.460 0.141 0.000 1.122 76 W HN 0.672 nan 8.180 nan 0.000 0.659 77 E N 0.382 120.717 120.200 0.224 0.000 2.112 77 E HA -0.104 4.247 4.350 0.002 0.000 0.190 77 E C 1.562 178.183 176.600 0.034 0.000 0.979 77 E CA 1.063 57.496 56.400 0.055 0.000 0.814 77 E CB -0.113 29.586 29.700 -0.002 0.000 0.762 77 E HN 0.263 nan 8.360 nan 0.000 0.460 78 L N -1.301 119.939 121.223 0.029 0.000 2.731 78 L HA 0.388 4.730 4.340 0.002 0.000 0.240 78 L C 1.368 178.211 176.870 -0.046 0.000 1.120 78 L CA 0.300 55.137 54.840 -0.004 0.000 0.913 78 L CB 0.962 43.023 42.059 0.005 0.000 1.213 78 L HN 0.327 nan 8.230 nan 0.000 0.515 79 G N 0.844 109.585 108.800 -0.098 0.000 2.148 79 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 79 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 79 G C 0.370 175.161 174.900 -0.181 0.000 0.981 79 G CA 0.467 45.457 45.100 -0.183 0.000 0.670 79 G HN 0.471 nan 8.290 nan 0.000 0.528 80 S N -0.741 114.877 115.700 -0.136 0.000 2.632 80 S HA 0.824 5.295 4.470 0.002 0.000 0.271 80 S C -0.042 174.468 174.600 -0.150 0.000 1.260 80 S CA -0.603 57.529 58.200 -0.113 0.000 1.010 80 S CB 2.327 65.489 63.200 -0.063 0.000 0.965 80 S HN 0.645 nan 8.310 nan 0.000 0.534 81 I N 1.359 121.845 120.570 -0.141 0.000 2.686 81 I HA 0.534 4.705 4.170 0.002 0.000 0.295 81 I C -0.142 175.868 176.117 -0.177 0.000 1.114 81 I CA -0.391 60.789 61.300 -0.200 0.000 1.038 81 I CB 2.732 40.599 38.000 -0.221 0.000 1.238 81 I HN 1.039 nan 8.210 nan 0.000 0.420 82 T N 0.610 115.018 114.554 -0.243 0.000 2.778 82 T HA 0.627 4.978 4.350 0.002 0.000 0.293 82 T C -1.345 173.161 174.700 -0.323 0.000 1.144 82 T CA -0.867 61.136 62.100 -0.163 0.000 1.010 82 T CB 1.682 70.509 68.868 -0.068 0.000 1.325 82 T HN 0.309 nan 8.240 nan 0.000 0.515 83 Y N -0.017 120.273 120.300 -0.016 0.000 2.373 83 Y HA 0.430 4.981 4.550 0.002 0.000 0.336 83 Y C -0.387 175.502 175.900 -0.018 0.000 0.979 83 Y CA -0.911 57.187 58.100 -0.003 0.000 1.080 83 Y CB 1.901 40.348 38.460 -0.022 0.000 1.190 83 Y HN 0.734 nan 8.280 nan 0.000 0.446 84 D N 2.168 122.663 120.400 0.158 0.000 2.316 84 D HA 0.076 4.717 4.640 0.002 0.000 0.245 84 D C 0.740 177.092 176.300 0.085 0.000 1.171 84 D CA 0.239 54.301 54.000 0.103 0.000 0.856 84 D CB 1.381 42.254 40.800 0.122 0.000 1.090 84 D HN 0.794 nan 8.370 nan 0.000 0.476 85 T N 1.093 115.612 114.554 -0.057 0.000 3.001 85 T HA -0.044 4.307 4.350 0.002 0.000 0.251 85 T C 1.838 176.506 174.700 -0.053 0.000 1.040 85 T CA -0.259 61.717 62.100 -0.207 0.000 0.985 85 T CB 0.104 68.640 68.868 -0.553 0.000 1.011 85 T HN 0.247 nan 8.240 nan 0.000 0.509 86 L N 2.635 123.841 121.223 -0.029 0.000 2.046 86 L HA 0.023 4.364 4.340 0.002 0.000 0.208 86 L C 2.691 179.504 176.870 -0.095 0.000 1.077 86 L CA 1.587 56.431 54.840 0.007 0.000 0.747 86 L CB -1.057 41.068 42.059 0.109 0.000 0.896 86 L HN 0.678 nan 8.230 nan 0.000 0.432 87 C N -1.288 117.770 119.300 -0.404 0.000 2.413 87 C HA 0.003 4.464 4.460 0.002 0.000 0.292 87 C C 2.751 177.540 174.990 -0.335 0.000 1.435 87 C CA 0.183 58.631 59.018 -0.950 0.000 1.791 87 C CB -2.342 24.688 27.740 -1.183 0.000 1.784 87 C HN 0.575 nan 8.230 nan 0.000 0.548 88 A N 0.596 123.371 122.820 -0.074 0.000 2.015 88 A HA -0.074 4.247 4.320 0.002 0.000 0.219 88 A C 2.228 179.821 177.584 0.015 0.000 1.163 88 A CA 1.343 53.394 52.037 0.023 0.000 0.646 88 A CB -0.412 18.700 19.000 0.186 0.000 0.806 88 A HN 0.734 nan 8.150 nan 0.000 0.448 89 Q N 0.454 120.265 119.800 0.018 0.000 2.415 89 Q HA 0.104 4.445 4.340 0.002 0.000 0.206 89 Q C 0.424 176.462 176.000 0.063 0.000 0.946 89 Q CA 0.209 56.040 55.803 0.047 0.000 0.951 89 Q CB -0.671 28.104 28.738 0.061 0.000 1.026 89 Q HN 0.430 nan 8.270 nan 0.000 0.510 90 S N 1.244 116.973 115.700 0.048 0.000 2.528 90 S HA 0.095 4.566 4.470 0.002 0.000 0.277 90 S C 0.772 175.407 174.600 0.059 0.000 1.297 90 S CA -0.191 58.063 58.200 0.090 0.000 1.052 90 S CB 0.551 63.820 63.200 0.116 0.000 0.917 90 S HN 0.124 nan 8.310 nan 0.000 0.492 91 Q N 2.264 122.103 119.800 0.064 0.000 2.217 91 Q HA 0.284 4.625 4.340 0.002 0.000 0.217 91 Q C -0.403 175.622 176.000 0.042 0.000 0.844 91 Q CA 0.161 55.993 55.803 0.047 0.000 0.957 91 Q CB 0.706 29.474 28.738 0.050 0.000 1.127 91 Q HN 0.583 nan 8.270 nan 0.000 0.503 92 Q N 1.294 121.124 119.800 0.050 0.000 2.290 92 Q HA 0.214 4.555 4.340 0.002 0.000 0.269 92 Q C -1.329 174.700 176.000 0.047 0.000 1.016 92 Q CA -0.238 55.590 55.803 0.042 0.000 0.754 92 Q CB 1.708 30.469 28.738 0.039 0.000 1.247 92 Q HN 0.109 nan 8.270 nan 0.000 0.451 93 D N 1.846 122.269 120.400 0.037 0.000 2.389 93 D HA 0.250 4.891 4.640 0.002 0.000 0.247 93 D C 0.475 176.800 176.300 0.041 0.000 1.128 93 D CA 0.427 54.450 54.000 0.037 0.000 0.884 93 D CB 1.195 42.011 40.800 0.026 0.000 1.194 93 D HN 0.640 nan 8.370 nan 0.000 0.441 94 G N 1.556 110.385 108.800 0.049 0.000 2.531 94 G HA2 0.329 4.290 3.960 0.002 0.000 0.281 94 G HA3 0.329 4.290 3.960 0.002 0.000 0.281 94 G C -1.353 173.571 174.900 0.040 0.000 1.382 94 G CA -0.552 44.577 45.100 0.048 0.000 1.045 94 G HN 0.336 nan 8.290 nan 0.000 0.533 95 P HA 0.174 nan 4.420 nan 0.000 0.239 95 P C 0.260 177.579 177.300 0.032 0.000 1.188 95 P CA -0.010 63.111 63.100 0.035 0.000 0.794 95 P CB 0.140 31.863 31.700 0.039 0.000 0.937 96 C N 0.873 120.194 119.300 0.036 0.000 2.520 96 C HA 0.621 5.082 4.460 0.002 0.000 0.376 96 C C 1.060 176.064 174.990 0.023 0.000 1.268 96 C CA -0.020 59.016 59.018 0.030 0.000 2.414 96 C CB 0.843 28.604 27.740 0.035 0.000 2.521 96 C HN 0.385 nan 8.230 nan 0.000 0.618 97 T N -1.592 112.972 114.554 0.017 0.000 2.838 97 T HA 0.474 4.825 4.350 0.002 0.000 0.292 97 T C -2.366 172.340 174.700 0.009 0.000 1.113 97 T CA -1.129 60.978 62.100 0.012 0.000 1.008 97 T CB 1.204 70.077 68.868 0.009 0.000 1.259 97 T HN 0.296 nan 8.240 nan 0.000 0.520 98 P HA -0.006 nan 4.420 nan 0.000 0.218 98 P C 1.544 178.845 177.300 0.002 0.000 1.149 98 P CA 0.706 63.807 63.100 0.002 0.000 0.817 98 P CB 0.050 31.750 31.700 -0.001 0.000 0.785 99 R N 0.228 120.730 120.500 0.002 0.000 2.090 99 R HA -0.060 4.281 4.340 0.002 0.000 0.228 99 R C 0.503 176.804 176.300 0.002 0.000 1.110 99 R CA 0.945 57.046 56.100 0.002 0.000 0.973 99 R CB 0.070 30.371 30.300 0.002 0.000 0.869 99 R HN 0.079 nan 8.270 nan 0.000 0.440 100 R N 0.276 120.779 120.500 0.005 0.000 2.561 100 R HA 0.160 4.501 4.340 0.002 0.000 0.266 100 R C -1.778 174.529 176.300 0.011 0.000 1.091 100 R CA -0.717 55.387 56.100 0.006 0.000 0.927 100 R CB 0.034 30.338 30.300 0.006 0.000 1.240 100 R HN 0.104 nan 8.270 nan 0.000 0.449 101 C N 3.705 123.011 119.300 0.010 0.000 2.514 101 C HA 0.530 4.991 4.460 0.002 0.000 0.392 101 C C 0.356 175.360 174.990 0.024 0.000 1.294 101 C CA -0.460 58.568 59.018 0.017 0.000 1.957 101 C CB -0.450 27.296 27.740 0.011 0.000 2.541 101 C HN 0.685 nan 8.230 nan 0.000 0.569 102 L N 6.033 127.276 121.223 0.033 0.000 3.202 102 L HA 0.340 4.681 4.340 0.002 0.000 0.278 102 L C 1.977 178.882 176.870 0.058 0.000 1.268 102 L CA 0.654 55.519 54.840 0.041 0.000 1.034 102 L CB -0.188 41.893 42.059 0.036 0.000 1.407 102 L HN 1.042 nan 8.230 nan 0.000 0.581 103 G N -0.522 108.316 108.800 0.064 0.000 2.498 103 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 103 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 103 G C 1.430 176.406 174.900 0.126 0.000 1.119 103 G CA 1.147 46.300 45.100 0.089 0.000 0.766 103 G HN 0.514 nan 8.290 nan 0.000 0.552 104 S N -0.241 115.528 115.700 0.115 0.000 2.524 104 S HA 0.297 4.768 4.470 0.002 0.000 0.216 104 S C 0.986 175.676 174.600 0.150 0.000 0.987 104 S CA -0.517 57.771 58.200 0.147 0.000 0.909 104 S CB -0.099 63.167 63.200 0.110 0.000 0.781 104 S HN 0.138 nan 8.310 nan 0.000 0.521 105 L N 2.332 123.623 121.223 0.113 0.000 2.490 105 L HA 0.130 4.471 4.340 0.002 0.000 0.274 105 L C 1.544 178.500 176.870 0.143 0.000 1.201 105 L CA -0.299 54.602 54.840 0.101 0.000 0.869 105 L CB 0.385 42.481 42.059 0.063 0.000 1.123 105 L HN 0.073 nan 8.230 nan 0.000 0.484 106 V N 4.030 124.034 119.914 0.150 0.000 2.323 106 V HA -0.143 3.978 4.120 0.002 0.000 0.244 106 V C 0.639 176.767 176.094 0.057 0.000 1.041 106 V CA 1.381 63.800 62.300 0.197 0.000 1.025 106 V CB -0.348 31.591 31.823 0.194 0.000 0.656 106 V HN 0.664 nan 8.190 nan 0.000 0.451 107 L N -1.422 119.790 121.223 -0.018 0.000 2.333 107 L HA 0.755 5.096 4.340 0.002 0.000 0.263 107 L C -2.762 174.108 176.870 -0.000 0.000 1.014 107 L CA -1.894 52.904 54.840 -0.071 0.000 0.820 107 L CB 0.459 42.372 42.059 -0.243 0.000 1.352 107 L HN -0.132 nan 8.230 nan 0.000 0.421 108 P HA 0.473 nan 4.420 nan 0.000 0.296 108 P C -1.218 176.088 177.300 0.010 0.000 1.306 108 P CA -0.680 62.438 63.100 0.030 0.000 0.818 108 P CB 1.413 33.144 31.700 0.051 0.000 0.969 120 P HA 0.162 nan 4.420 nan 0.000 0.257 120 P C -2.188 175.117 177.300 0.008 0.000 1.189 120 P CA -0.333 62.768 63.100 0.000 0.000 0.780 120 P CB -0.445 31.256 31.700 0.000 0.000 0.772 121 P HA -0.243 nan 4.420 nan 0.000 0.255 121 P C 1.065 178.372 177.300 0.011 0.000 1.132 121 P CA 0.816 63.921 63.100 0.008 0.000 0.766 121 P CB 0.247 31.951 31.700 0.006 0.000 0.715 122 A N 5.538 128.365 122.820 0.013 0.000 1.942 122 A HA -0.362 3.959 4.320 0.002 0.000 0.227 122 A C 2.045 179.635 177.584 0.011 0.000 1.445 122 A CA 2.519 54.564 52.037 0.014 0.000 0.704 122 A CB -1.280 17.727 19.000 0.011 0.000 0.841 122 A HN 0.639 nan 8.150 nan 0.000 0.495 123 E N -1.545 118.660 120.200 0.008 0.000 2.113 123 E HA -0.310 4.041 4.350 0.002 0.000 0.210 123 E C 2.273 178.879 176.600 0.011 0.000 1.040 123 E CA 1.718 58.123 56.400 0.007 0.000 0.847 123 E CB -0.263 29.441 29.700 0.006 0.000 0.755 123 E HN 0.706 nan 8.360 nan 0.000 0.459 124 Q N 0.163 119.972 119.800 0.014 0.000 2.062 124 Q HA -0.070 4.271 4.340 0.002 0.000 0.196 124 Q C 2.331 178.348 176.000 0.029 0.000 0.967 124 Q CA 0.591 56.406 55.803 0.020 0.000 0.832 124 Q CB -0.567 28.181 28.738 0.017 0.000 0.899 124 Q HN 0.225 nan 8.270 nan 0.000 0.442 125 L N 0.632 121.875 121.223 0.033 0.000 2.012 125 L HA -0.157 4.184 4.340 0.002 0.000 0.210 125 L C 2.180 179.078 176.870 0.046 0.000 1.073 125 L CA 1.470 56.344 54.840 0.057 0.000 0.748 125 L CB -0.953 41.150 42.059 0.072 0.000 0.891 125 L HN 0.220 nan 8.230 nan 0.000 0.431 126 L N -0.725 120.506 121.223 0.013 0.000 2.079 126 L HA -0.213 4.128 4.340 0.002 0.000 0.210 126 L C 2.737 179.601 176.870 -0.009 0.000 1.081 126 L CA 2.081 56.906 54.840 -0.024 0.000 0.752 126 L CB -0.603 41.441 42.059 -0.024 0.000 0.896 126 L HN 0.634 nan 8.230 nan 0.000 0.433 127 S N -1.943 113.766 115.700 0.015 0.000 2.395 127 S HA -0.170 4.301 4.470 0.002 0.000 0.225 127 S C 1.883 176.517 174.600 0.056 0.000 1.027 127 S CA 0.773 58.990 58.200 0.028 0.000 0.965 127 S CB -0.401 62.814 63.200 0.025 0.000 0.812 127 S HN 0.612 nan 8.310 nan 0.000 0.482 128 Q N 1.028 120.869 119.800 0.067 0.000 2.084 128 Q HA 0.042 4.383 4.340 0.002 0.000 0.202 128 Q C 2.589 178.684 176.000 0.158 0.000 0.978 128 Q CA 1.543 57.407 55.803 0.103 0.000 0.844 128 Q CB -0.522 28.268 28.738 0.087 0.000 0.898 128 Q HN 0.786 nan 8.270 nan 0.000 0.426 129 A N 1.216 124.109 122.820 0.122 0.000 1.855 129 A HA -0.189 4.132 4.320 0.002 0.000 0.215 129 A C 1.983 179.639 177.584 0.120 0.000 1.191 129 A CA 1.252 53.357 52.037 0.115 0.000 0.613 129 A CB -0.429 18.436 19.000 -0.224 0.000 0.829 129 A HN 0.200 nan 8.150 nan 0.000 0.442 130 R N -0.508 120.022 120.500 0.049 0.000 2.113 130 R HA -0.231 4.110 4.340 0.002 0.000 0.244 130 R C 2.037 178.413 176.300 0.128 0.000 1.142 130 R CA 1.914 58.054 56.100 0.066 0.000 0.953 130 R CB -0.545 29.772 30.300 0.029 0.000 0.860 130 R HN 0.695 nan 8.270 nan 0.000 0.438 131 D N -0.179 120.305 120.400 0.140 0.000 2.144 131 D HA -0.187 4.454 4.640 0.002 0.000 0.199 131 D C 1.611 178.034 176.300 0.205 0.000 0.984 131 D CA 0.909 55.000 54.000 0.152 0.000 0.834 131 D CB -0.042 40.842 40.800 0.140 0.000 0.955 131 D HN 0.158 nan 8.370 nan 0.000 0.465 132 F N 0.811 120.843 119.950 0.137 0.000 2.084 132 F HA -0.056 4.472 4.527 0.002 0.000 0.296 132 F C 1.991 177.916 175.800 0.208 0.000 1.111 132 F CA 0.970 59.081 58.000 0.186 0.000 1.224 132 F CB -0.301 38.814 39.000 0.193 0.000 0.991 132 F HN -0.075 nan 8.300 nan 0.000 0.471 133 I N 1.207 121.807 120.570 0.051 0.000 2.194 133 I HA -0.352 3.819 4.170 0.002 0.000 0.246 133 I C 2.059 178.197 176.117 0.035 0.000 1.093 133 I CA 1.316 62.641 61.300 0.042 0.000 1.355 133 I CB -1.794 36.359 38.000 0.254 0.000 1.046 133 I HN 0.262 nan 8.210 nan 0.000 0.413 134 N N 1.022 119.780 118.700 0.097 0.000 2.043 134 N HA -0.201 4.540 4.740 0.002 0.000 0.193 134 N C 1.823 177.272 175.510 -0.101 0.000 1.037 134 N CA 1.229 54.319 53.050 0.067 0.000 0.851 134 N CB -0.455 38.111 38.487 0.131 0.000 1.027 134 N HN 0.494 nan 8.380 nan 0.000 0.422 135 Q N -0.592 119.157 119.800 -0.085 0.000 2.096 135 Q HA -0.237 4.104 4.340 0.002 0.000 0.208 135 Q C 1.883 177.629 176.000 -0.424 0.000 0.993 135 Q CA 1.702 57.449 55.803 -0.093 0.000 0.862 135 Q CB -0.383 28.423 28.738 0.113 0.000 0.915 135 Q HN 0.515 nan 8.270 nan 0.000 0.416 136 Y N 0.003 119.795 120.300 -0.846 0.000 2.133 136 Y HA -0.268 4.283 4.550 0.002 0.000 0.287 136 Y C 1.843 177.187 175.900 -0.926 0.000 1.134 136 Y CA 1.544 58.847 58.100 -1.328 0.000 1.133 136 Y CB -0.535 37.212 38.460 -1.187 0.000 0.987 136 Y HN 0.057 nan 8.280 nan 0.000 0.502 137 Y N -0.533 119.332 120.300 -0.726 0.000 2.274 137 Y HA -0.232 4.319 4.550 0.002 0.000 0.290 137 Y C 3.073 178.627 175.900 -0.576 0.000 1.145 137 Y CA 1.733 59.400 58.100 -0.722 0.000 1.203 137 Y CB -0.667 37.272 38.460 -0.869 0.000 0.984 137 Y HN 0.268 nan 8.280 nan 0.000 0.533 138 S N -0.515 114.967 115.700 -0.363 0.000 2.355 138 S HA -0.226 4.245 4.470 0.002 0.000 0.222 138 S C 2.424 176.857 174.600 -0.278 0.000 1.031 138 S CA 1.492 59.547 58.200 -0.242 0.000 0.993 138 S CB -0.834 62.280 63.200 -0.144 0.000 0.859 138 S HN 0.560 nan 8.310 nan 0.000 0.453 139 S N 2.079 117.535 115.700 -0.408 0.000 2.402 139 S HA -0.150 4.321 4.470 0.002 0.000 0.233 139 S C 1.689 176.086 174.600 -0.338 0.000 1.030 139 S CA 1.389 59.395 58.200 -0.323 0.000 1.003 139 S CB -1.072 61.843 63.200 -0.474 0.000 0.813 139 S HN 0.884 nan 8.310 nan 0.000 0.477 140 I N -3.514 116.742 120.570 -0.523 0.000 3.904 140 I HA 0.448 4.620 4.170 0.002 0.000 0.333 140 I C 0.319 176.292 176.117 -0.240 0.000 1.361 140 I CA -0.433 60.629 61.300 -0.396 0.000 1.116 140 I CB 0.041 37.708 38.000 -0.555 0.000 1.028 140 I HN -0.078 nan 8.210 nan 0.000 0.398 141 K N 1.335 121.615 120.400 -0.200 0.000 3.274 141 K HA -0.166 4.155 4.320 0.002 0.000 0.300 141 K C 0.368 176.919 176.600 -0.081 0.000 1.230 141 K CA 0.646 56.864 56.287 -0.116 0.000 0.884 141 K CB -1.348 31.104 32.500 -0.080 0.000 1.242 141 K HN 0.527 nan 8.250 nan 0.000 0.467 142 R N 0.435 120.887 120.500 -0.080 0.000 2.586 142 R HA 0.079 4.420 4.340 0.002 0.000 0.306 142 R C 0.302 176.605 176.300 0.006 0.000 1.079 142 R CA -0.066 56.035 56.100 0.002 0.000 1.083 142 R CB 0.546 30.897 30.300 0.086 0.000 1.306 142 R HN 0.116 nan 8.270 nan 0.000 0.567 143 S N 0.205 115.878 115.700 -0.045 0.000 2.507 143 S HA 0.241 4.712 4.470 0.002 0.000 0.299 143 S C 1.208 175.878 174.600 0.116 0.000 1.214 143 S CA 1.108 59.292 58.200 -0.027 0.000 1.137 143 S CB -0.105 63.067 63.200 -0.047 0.000 1.009 143 S HN 0.725 nan 8.310 nan 0.000 0.512 144 G N 3.234 112.230 108.800 0.326 0.000 2.184 144 G HA2 -0.232 3.729 3.960 0.002 0.000 0.206 144 G HA3 -0.232 3.729 3.960 0.002 0.000 0.206 144 G C 0.218 175.128 174.900 0.018 0.000 0.995 144 G CA 0.103 45.277 45.100 0.123 0.000 0.651 144 G HN 1.392 nan 8.290 nan 0.000 0.511 145 S N -0.254 115.456 115.700 0.017 0.000 2.634 145 S HA 0.563 5.034 4.470 0.002 0.000 0.261 145 S C 1.385 175.945 174.600 -0.067 0.000 1.271 145 S CA 0.434 58.620 58.200 -0.025 0.000 0.985 145 S CB 1.335 64.528 63.200 -0.012 0.000 0.968 145 S HN 0.151 nan 8.310 nan 0.000 0.568 146 Q N 0.776 120.543 119.800 -0.055 0.000 1.998 146 Q HA -0.206 4.135 4.340 0.002 0.000 0.209 146 Q C 2.665 178.608 176.000 -0.095 0.000 1.002 146 Q CA 2.332 58.097 55.803 -0.064 0.000 0.858 146 Q CB -1.453 27.266 28.738 -0.033 0.000 0.932 146 Q HN 0.964 nan 8.270 nan 0.000 0.416 147 A N 0.243 123.019 122.820 -0.074 0.000 1.986 147 A HA -0.266 4.055 4.320 0.002 0.000 0.220 147 A C 1.954 179.323 177.584 -0.359 0.000 1.171 147 A CA 2.050 54.042 52.037 -0.075 0.000 0.640 147 A CB -0.951 18.109 19.000 0.100 0.000 0.811 147 A HN 0.626 nan 8.150 nan 0.000 0.451 148 H N -0.521 118.086 119.070 -0.771 0.000 2.276 148 H HA -0.111 4.446 4.556 0.002 0.000 0.301 148 H C 2.019 177.055 175.328 -0.488 0.000 1.073 148 H CA 1.223 56.603 56.048 -1.113 0.000 1.311 148 H CB 0.058 29.352 29.762 -0.779 0.000 1.379 148 H HN 0.506 nan 8.280 nan 0.000 0.494 149 E N 0.631 120.626 120.200 -0.341 0.000 2.097 149 E HA -0.218 4.133 4.350 0.002 0.000 0.196 149 E C 2.047 178.548 176.600 -0.165 0.000 1.000 149 E CA 1.076 57.305 56.400 -0.284 0.000 0.804 149 E CB -0.262 29.320 29.700 -0.196 0.000 0.740 149 E HN 0.664 nan 8.360 nan 0.000 0.454 150 E N 0.288 120.417 120.200 -0.119 0.000 2.216 150 E HA -0.124 4.227 4.350 0.002 0.000 0.192 150 E C 2.097 178.689 176.600 -0.014 0.000 0.988 150 E CA 0.294 56.662 56.400 -0.054 0.000 0.834 150 E CB 0.159 29.841 29.700 -0.030 0.000 0.772 150 E HN -0.081 nan 8.360 nan 0.000 0.479 151 R N 0.367 120.865 120.500 -0.003 0.000 2.119 151 R HA -0.003 4.338 4.340 0.002 0.000 0.222 151 R C 1.919 178.254 176.300 0.059 0.000 1.088 151 R CA 0.844 56.997 56.100 0.088 0.000 0.984 151 R CB -0.237 30.206 30.300 0.238 0.000 0.884 151 R HN 0.157 nan 8.270 nan 0.000 0.447 152 L N -0.093 121.128 121.223 -0.004 0.000 2.056 152 L HA -0.108 4.233 4.340 0.002 0.000 0.207 152 L C 2.485 179.327 176.870 -0.047 0.000 1.078 152 L CA 1.419 56.237 54.840 -0.037 0.000 0.749 152 L CB -0.465 41.531 42.059 -0.105 0.000 0.901 152 L HN 0.237 nan 8.230 nan 0.000 0.433 153 Q N 0.290 120.062 119.800 -0.046 0.000 2.045 153 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 153 Q C 2.121 178.115 176.000 -0.010 0.000 0.991 153 Q CA 2.081 57.865 55.803 -0.031 0.000 0.851 153 Q CB -0.032 28.689 28.738 -0.028 0.000 0.911 153 Q HN 0.415 nan 8.270 nan 0.000 0.418 154 E N -1.035 119.172 120.200 0.011 0.000 2.058 154 E HA -0.199 4.152 4.350 0.002 0.000 0.194 154 E C 2.008 178.629 176.600 0.034 0.000 0.997 154 E CA 1.528 57.951 56.400 0.039 0.000 0.801 154 E CB -0.056 29.687 29.700 0.072 0.000 0.746 154 E HN 0.189 nan 8.360 nan 0.000 0.450 155 V N 1.132 121.040 119.914 -0.010 0.000 2.343 155 V HA -0.271 3.850 4.120 0.002 0.000 0.247 155 V C 2.130 178.158 176.094 -0.111 0.000 1.051 155 V CA 1.984 64.207 62.300 -0.127 0.000 1.036 155 V CB -0.428 31.219 31.823 -0.294 0.000 0.654 155 V HN 0.233 nan 8.190 nan 0.000 0.451 156 E N -0.232 119.924 120.200 -0.074 0.000 2.110 156 E HA -0.187 4.164 4.350 0.002 0.000 0.193 156 E C 2.260 178.851 176.600 -0.016 0.000 0.988 156 E CA 1.334 57.705 56.400 -0.048 0.000 0.804 156 E CB -0.313 29.362 29.700 -0.041 0.000 0.745 156 E HN 0.608 nan 8.360 nan 0.000 0.458 157 A N 0.529 123.349 122.820 -0.000 0.000 1.898 157 A HA -0.208 4.113 4.320 0.002 0.000 0.216 157 A C 2.005 179.613 177.584 0.039 0.000 1.181 157 A CA 1.503 53.552 52.037 0.019 0.000 0.620 157 A CB -0.334 18.681 19.000 0.025 0.000 0.819 157 A HN 0.207 nan 8.150 nan 0.000 0.442 158 E N -0.451 119.785 120.200 0.060 0.000 2.046 158 E HA -0.089 4.262 4.350 0.002 0.000 0.190 158 E C 1.966 178.624 176.600 0.097 0.000 0.982 158 E CA 1.156 57.619 56.400 0.105 0.000 0.800 158 E CB -0.063 29.745 29.700 0.180 0.000 0.756 158 E HN 0.311 nan 8.360 nan 0.000 0.449 159 V N 1.268 121.227 119.914 0.074 0.000 2.287 159 V HA -0.301 3.820 4.120 0.002 0.000 0.248 159 V C 2.373 178.491 176.094 0.040 0.000 1.053 159 V CA 1.874 64.212 62.300 0.062 0.000 1.027 159 V CB -0.831 31.005 31.823 0.021 0.000 0.646 159 V HN 0.395 nan 8.190 nan 0.000 0.447 160 A N -0.234 122.601 122.820 0.026 0.000 1.883 160 A HA -0.230 4.091 4.320 0.002 0.000 0.217 160 A C 2.473 180.073 177.584 0.027 0.000 1.186 160 A CA 2.544 54.593 52.037 0.020 0.000 0.624 160 A CB -0.690 18.317 19.000 0.012 0.000 0.822 160 A HN 0.536 nan 8.150 nan 0.000 0.444 161 S N -1.272 114.450 115.700 0.036 0.000 2.377 161 S HA -0.061 4.410 4.470 0.002 0.000 0.223 161 S C 1.948 176.574 174.600 0.043 0.000 1.030 161 S CA 1.731 59.954 58.200 0.038 0.000 0.970 161 S CB -0.203 63.023 63.200 0.044 0.000 0.830 161 S HN 0.897 nan 8.310 nan 0.000 0.473 162 T N -2.749 111.838 114.554 0.055 0.000 3.003 162 T HA 0.457 4.808 4.350 0.002 0.000 0.261 162 T C 1.390 176.120 174.700 0.051 0.000 1.003 162 T CA 0.866 63.002 62.100 0.060 0.000 0.917 162 T CB 0.476 69.397 68.868 0.088 0.000 1.084 162 T HN 0.525 nan 8.240 nan 0.000 0.522 163 G N 0.373 109.201 108.800 0.048 0.000 2.189 163 G HA2 -0.215 3.746 3.960 0.002 0.000 0.267 163 G HA3 -0.215 3.746 3.960 0.002 0.000 0.267 163 G C 0.199 175.125 174.900 0.044 0.000 0.975 163 G CA 0.701 45.824 45.100 0.039 0.000 0.644 163 G HN 1.036 nan 8.290 nan 0.000 0.537 164 T N -1.572 113.020 114.554 0.062 0.000 2.671 164 T HA 0.695 5.046 4.350 0.002 0.000 0.300 164 T C -1.242 173.544 174.700 0.144 0.000 1.238 164 T CA 0.363 62.496 62.100 0.056 0.000 1.020 164 T CB 1.482 70.300 68.868 -0.083 0.000 1.503 164 T HN 1.511 nan 8.240 nan 0.000 0.497 165 Y N -0.713 119.480 120.300 -0.178 0.000 2.744 165 Y HA 0.847 5.398 4.550 0.002 0.000 0.330 165 Y C -1.514 174.134 175.900 -0.421 0.000 1.263 165 Y CA -1.178 56.842 58.100 -0.133 0.000 1.065 165 Y CB 0.668 39.121 38.460 -0.011 0.000 1.306 165 Y HN 0.779 nan 8.280 nan 0.000 0.459 166 H N 0.290 119.346 119.070 -0.022 0.000 2.747 166 H HA 0.685 5.242 4.556 0.002 0.000 0.371 166 H C -1.049 174.294 175.328 0.025 0.000 1.161 166 H CA -0.862 55.121 56.048 -0.109 0.000 1.167 166 H CB 1.975 31.730 29.762 -0.012 0.000 1.732 166 H HN 0.704 nan 8.280 nan 0.000 0.544 167 L N 2.005 123.281 121.223 0.089 0.000 2.357 167 L HA 0.482 4.823 4.340 0.002 0.000 0.273 167 L C 0.215 177.147 176.870 0.103 0.000 1.080 167 L CA -0.891 54.026 54.840 0.127 0.000 0.803 167 L CB 0.752 42.854 42.059 0.073 0.000 1.174 167 L HN 0.368 nan 8.230 nan 0.000 0.443 168 R N 0.822 121.367 120.500 0.075 0.000 2.490 168 R HA 0.069 4.410 4.340 0.002 0.000 0.278 168 R C 0.952 177.239 176.300 -0.021 0.000 1.069 168 R CA -0.200 55.916 56.100 0.027 0.000 1.080 168 R CB 0.466 30.774 30.300 0.014 0.000 1.030 168 R HN 0.598 nan 8.270 nan 0.000 0.491 169 E N 0.875 121.064 120.200 -0.019 0.000 2.070 169 E HA -0.248 4.103 4.350 0.002 0.000 0.197 169 E C 1.051 177.625 176.600 -0.044 0.000 1.004 169 E CA 2.159 58.538 56.400 -0.036 0.000 0.805 169 E CB 0.149 29.834 29.700 -0.024 0.000 0.744 169 E HN 0.692 nan 8.360 nan 0.000 0.451 170 S N 0.440 116.115 115.700 -0.041 0.000 2.383 170 S HA -0.210 4.261 4.470 0.002 0.000 0.229 170 S C 1.757 176.297 174.600 -0.101 0.000 1.030 170 S CA 1.395 59.584 58.200 -0.018 0.000 1.002 170 S CB -0.388 62.843 63.200 0.052 0.000 0.829 170 S HN 0.344 nan 8.310 nan 0.000 0.467 171 E N 1.208 121.220 120.200 -0.314 0.000 2.047 171 E HA -0.058 4.293 4.350 0.002 0.000 0.191 171 E C 2.073 178.732 176.600 0.100 0.000 0.987 171 E CA 1.039 57.225 56.400 -0.357 0.000 0.799 171 E CB -0.378 29.148 29.700 -0.289 0.000 0.752 171 E HN 0.376 nan 8.360 nan 0.000 0.449 172 L N 1.039 122.264 121.223 0.003 0.000 1.990 172 L HA -0.227 4.114 4.340 0.002 0.000 0.213 172 L C 2.285 179.133 176.870 -0.037 0.000 1.072 172 L CA 1.518 56.314 54.840 -0.074 0.000 0.755 172 L CB -0.396 41.565 42.059 -0.163 0.000 0.889 172 L HN -0.029 nan 8.230 nan 0.000 0.432 173 V N -0.503 119.409 119.914 -0.004 0.000 2.287 173 V HA -0.348 3.773 4.120 0.002 0.000 0.248 173 V C 2.303 178.483 176.094 0.143 0.000 1.053 173 V CA 2.286 64.603 62.300 0.030 0.000 1.027 173 V CB -0.969 30.868 31.823 0.023 0.000 0.646 173 V HN 0.597 nan 8.190 nan 0.000 0.447 174 F N 1.863 121.878 119.950 0.107 0.000 2.095 174 F HA -0.087 4.442 4.527 0.002 0.000 0.298 174 F C 2.185 178.123 175.800 0.229 0.000 1.104 174 F CA 1.786 59.912 58.000 0.211 0.000 1.232 174 F CB -0.942 38.266 39.000 0.346 0.000 0.987 174 F HN 0.131 nan 8.300 nan 0.000 0.475 175 G N -0.059 108.891 108.800 0.251 0.000 2.491 175 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 175 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 175 G C 1.854 176.666 174.900 -0.146 0.000 1.180 175 G CA 1.249 46.393 45.100 0.073 0.000 0.774 175 G HN 0.668 nan 8.290 nan 0.000 0.562 176 A N 1.035 123.778 122.820 -0.128 0.000 1.859 176 A HA -0.118 4.203 4.320 0.002 0.000 0.217 176 A C 2.319 179.901 177.584 -0.003 0.000 1.198 176 A CA 2.267 54.230 52.037 -0.123 0.000 0.629 176 A CB -0.531 18.421 19.000 -0.082 0.000 0.830 176 A HN 0.407 nan 8.150 nan 0.000 0.446 177 K N -1.197 119.244 120.400 0.068 0.000 2.103 177 K HA -0.232 4.089 4.320 0.002 0.000 0.207 177 K C 2.324 179.016 176.600 0.155 0.000 1.048 177 K CA 1.731 58.165 56.287 0.245 0.000 0.930 177 K CB -0.159 32.506 32.500 0.275 0.000 0.716 177 K HN 0.472 nan 8.250 nan 0.000 0.444 178 Q N 0.452 120.164 119.800 -0.147 0.000 2.167 178 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 178 Q C 1.844 177.730 176.000 -0.190 0.000 0.970 178 Q CA 1.467 57.092 55.803 -0.297 0.000 0.855 178 Q CB -0.103 28.333 28.738 -0.504 0.000 0.911 178 Q HN 0.358 nan 8.270 nan 0.000 0.438 179 A N -0.885 121.828 122.820 -0.177 0.000 1.969 179 A HA -0.158 4.163 4.320 0.002 0.000 0.218 179 A C 1.734 179.382 177.584 0.106 0.000 1.169 179 A CA 1.213 53.087 52.037 -0.272 0.000 0.635 179 A CB -0.951 17.551 19.000 -0.830 0.000 0.810 179 A HN 0.662 nan 8.150 nan 0.000 0.445 180 W N 0.921 122.255 121.300 0.057 0.000 2.378 180 W HA -0.093 4.568 4.660 0.002 0.000 0.313 180 W C 2.324 178.824 176.519 -0.031 0.000 1.197 180 W CA 1.410 58.811 57.345 0.093 0.000 1.304 180 W CB -0.821 28.678 29.460 0.065 0.000 1.148 180 W HN 0.337 nan 8.180 nan 0.000 0.494 181 R N 0.222 120.668 120.500 -0.089 0.000 2.140 181 R HA -0.236 4.105 4.340 0.002 0.000 0.250 181 R C 1.539 177.682 176.300 -0.262 0.000 1.150 181 R CA 2.024 57.851 56.100 -0.454 0.000 0.966 181 R CB -0.686 29.074 30.300 -0.901 0.000 0.869 181 R HN 0.144 nan 8.270 nan 0.000 0.445 182 N N -0.015 118.587 118.700 -0.164 0.000 2.461 182 N HA 0.020 4.761 4.740 0.002 0.000 0.188 182 N C -0.552 174.916 175.510 -0.070 0.000 1.134 182 N CA 0.554 53.527 53.050 -0.129 0.000 0.878 182 N CB 0.585 38.999 38.487 -0.122 0.000 0.972 182 N HN 0.176 nan 8.380 nan 0.000 0.456 183 A N 1.790 124.617 122.820 0.013 0.000 2.457 183 A HA 0.305 4.626 4.320 0.002 0.000 0.298 183 A C -1.318 176.255 177.584 -0.018 0.000 1.288 183 A CA -1.063 50.990 52.037 0.028 0.000 0.956 183 A CB 0.431 19.499 19.000 0.114 0.000 1.135 183 A HN -0.029 nan 8.150 nan 0.000 0.535 184 P HA -0.097 nan 4.420 nan 0.000 0.222 184 P C 0.979 178.244 177.300 -0.059 0.000 1.147 184 P CA 1.089 64.145 63.100 -0.074 0.000 0.790 184 P CB 0.180 31.803 31.700 -0.129 0.000 0.780 185 R N -2.107 118.323 120.500 -0.116 0.000 2.388 185 R HA 0.183 4.524 4.340 0.002 0.000 0.247 185 R C -0.011 176.298 176.300 0.015 0.000 0.931 185 R CA -0.184 55.855 56.100 -0.101 0.000 1.082 185 R CB -0.334 29.697 30.300 -0.449 0.000 1.135 185 R HN 0.154 nan 8.270 nan 0.000 0.525 186 C N 0.622 119.925 119.300 0.005 0.000 2.239 186 C HA 0.219 4.680 4.460 0.002 0.000 0.325 186 C C 1.955 176.908 174.990 -0.061 0.000 1.231 186 C CA -0.640 58.407 59.018 0.048 0.000 1.652 186 C CB 0.421 28.268 27.740 0.179 0.000 2.284 186 C HN 0.294 nan 8.230 nan 0.000 0.499 187 V N 5.966 125.795 119.914 -0.142 0.000 2.970 187 V HA 0.102 4.223 4.120 0.002 0.000 0.260 187 V C 2.006 178.106 176.094 0.011 0.000 1.100 187 V CA 2.430 64.549 62.300 -0.302 0.000 1.122 187 V CB -0.223 31.458 31.823 -0.237 0.000 0.721 187 V HN 1.082 nan 8.190 nan 0.000 0.483 188 G N -0.874 107.970 108.800 0.074 0.000 3.026 188 G HA2 -0.061 3.900 3.960 0.002 0.000 0.208 188 G HA3 -0.061 3.900 3.960 0.002 0.000 0.208 188 G C 1.416 176.302 174.900 -0.024 0.000 1.169 188 G CA -0.186 44.969 45.100 0.091 0.000 0.788 188 G HN 0.448 nan 8.290 nan 0.000 0.533 189 R N -0.395 120.009 120.500 -0.160 0.000 2.241 189 R HA -0.017 4.324 4.340 0.002 0.000 0.224 189 R C 2.156 178.006 176.300 -0.750 0.000 1.101 189 R CA 0.421 56.120 56.100 -0.668 0.000 0.995 189 R CB -0.274 29.635 30.300 -0.653 0.000 0.870 189 R HN 0.431 nan 8.270 nan 0.000 0.463 190 I N 1.271 121.565 120.570 -0.460 0.000 2.399 190 I HA -0.295 3.876 4.170 0.002 0.000 0.254 190 I C 1.534 177.537 176.117 -0.189 0.000 1.146 190 I CA 1.674 62.874 61.300 -0.167 0.000 1.412 190 I CB 0.063 38.075 38.000 0.020 0.000 1.076 190 I HN 0.117 nan 8.210 nan 0.000 0.432 191 Q N 0.137 119.758 119.800 -0.299 0.000 2.403 191 Q HA -0.074 4.267 4.340 0.002 0.000 0.203 191 Q C 1.639 177.257 176.000 -0.637 0.000 0.932 191 Q CA 0.452 56.083 55.803 -0.287 0.000 0.945 191 Q CB -0.370 28.349 28.738 -0.031 0.000 1.045 191 Q HN 0.843 nan 8.270 nan 0.000 0.511 192 W N -0.259 120.419 121.300 -1.037 0.000 2.341 192 W HA -0.086 4.575 4.660 0.002 0.000 0.283 192 W C 1.099 177.389 176.519 -0.382 0.000 1.215 192 W CA 1.123 57.727 57.345 -1.235 0.000 1.211 192 W CB -1.111 27.784 29.460 -0.943 0.000 1.131 192 W HN 0.077 nan 8.180 nan 0.000 0.552 193 G N 1.097 109.241 108.800 -1.092 0.000 2.712 193 G HA2 -0.133 3.828 3.960 0.002 0.000 0.212 193 G HA3 -0.133 3.828 3.960 0.002 0.000 0.212 193 G C 0.680 175.390 174.900 -0.316 0.000 1.142 193 G CA -0.135 44.430 45.100 -0.891 0.000 0.789 193 G HN 0.213 nan 8.290 nan 0.000 0.535 194 K N 0.289 120.603 120.400 -0.145 0.000 2.357 194 K HA 0.544 4.865 4.320 0.002 0.000 0.251 194 K C -1.565 175.145 176.600 0.184 0.000 1.069 194 K CA -0.644 55.657 56.287 0.024 0.000 0.994 194 K CB 0.360 32.890 32.500 0.051 0.000 1.411 194 K HN 0.047 nan 8.250 nan 0.000 0.450 195 L N 3.187 124.486 121.223 0.127 0.000 2.528 195 L HA 0.337 4.678 4.340 0.002 0.000 0.267 195 L C -1.458 175.395 176.870 -0.029 0.000 0.961 195 L CA -0.391 54.523 54.840 0.124 0.000 0.866 195 L CB 1.882 44.077 42.059 0.228 0.000 1.248 195 L HN 0.500 nan 8.230 nan 0.000 0.404 196 Q N 3.074 122.808 119.800 -0.110 0.000 2.288 196 Q HA 0.566 4.907 4.340 0.002 0.000 0.258 196 Q C -1.530 174.118 176.000 -0.586 0.000 0.957 196 Q CA 0.014 55.579 55.803 -0.396 0.000 0.919 196 Q CB 1.309 29.717 28.738 -0.550 0.000 1.185 196 Q HN 0.537 nan 8.270 nan 0.000 0.408 197 V N 6.388 125.936 119.914 -0.611 0.000 2.334 197 V HA 0.414 4.535 4.120 0.002 0.000 0.281 197 V C -0.942 174.802 176.094 -0.582 0.000 1.016 197 V CA -0.562 61.457 62.300 -0.468 0.000 0.832 197 V CB 0.436 32.114 31.823 -0.242 0.000 0.999 197 V HN 0.649 nan 8.190 nan 0.000 0.439 198 F N 2.547 122.391 119.950 -0.176 0.000 2.385 198 F HA 0.398 4.926 4.527 0.002 0.000 0.360 198 F C 0.498 176.163 175.800 -0.225 0.000 1.122 198 F CA -1.005 56.893 58.000 -0.171 0.000 1.090 198 F CB 1.027 39.946 39.000 -0.135 0.000 1.150 198 F HN 0.403 nan 8.300 nan 0.000 0.472 199 D N 3.016 123.400 120.400 -0.025 0.000 2.338 199 D HA 0.349 4.990 4.640 0.002 0.000 0.255 199 D C 0.200 176.373 176.300 -0.212 0.000 1.237 199 D CA 0.135 54.053 54.000 -0.136 0.000 0.883 199 D CB 1.156 41.909 40.800 -0.079 0.000 1.087 199 D HN 0.627 nan 8.370 nan 0.000 0.485 200 A N 4.616 127.128 122.820 -0.513 0.000 2.630 200 A HA 0.163 4.484 4.320 0.002 0.000 0.290 200 A C 1.539 178.812 177.584 -0.519 0.000 1.267 200 A CA -0.377 51.086 52.037 -0.956 0.000 0.950 200 A CB 0.033 17.916 19.000 -1.862 0.000 1.144 200 A HN 0.557 nan 8.150 nan 0.000 0.527 201 R N 0.838 121.180 120.500 -0.263 0.000 2.307 201 R HA -0.025 4.317 4.340 0.002 0.000 0.199 201 R C 0.089 176.334 176.300 -0.092 0.000 1.000 201 R CA 0.934 56.949 56.100 -0.140 0.000 1.023 201 R CB 0.134 30.411 30.300 -0.039 0.000 0.908 201 R HN 0.633 nan 8.270 nan 0.000 0.473 202 D N -0.011 120.352 120.400 -0.061 0.000 3.071 202 D HA -0.013 4.628 4.640 0.002 0.000 0.259 202 D C -0.732 175.612 176.300 0.073 0.000 1.331 202 D CA -0.320 53.690 54.000 0.018 0.000 0.861 202 D CB -0.306 40.526 40.800 0.054 0.000 1.059 202 D HN -0.044 nan 8.370 nan 0.000 0.486 203 C N 1.263 120.564 119.300 0.002 0.000 2.303 203 C HA 0.545 5.006 4.460 0.002 0.000 0.326 203 C C 1.435 176.512 174.990 0.144 0.000 1.285 203 C CA -0.104 58.976 59.018 0.102 0.000 1.675 203 C CB 0.555 28.334 27.740 0.066 0.000 2.289 203 C HN 0.519 nan 8.230 nan 0.000 0.512 204 S N 2.417 118.263 115.700 0.244 0.000 2.666 204 S HA 0.275 4.746 4.470 0.002 0.000 0.239 204 S C 0.116 174.888 174.600 0.286 0.000 1.031 204 S CA 0.175 58.556 58.200 0.303 0.000 1.015 204 S CB -0.121 63.193 63.200 0.191 0.000 0.981 204 S HN 1.142 nan 8.310 nan 0.000 0.547 205 S N -0.238 115.622 115.700 0.266 0.000 2.564 205 S HA 0.822 5.293 4.470 0.002 0.000 0.274 205 S C 0.822 175.522 174.600 0.167 0.000 1.124 205 S CA -0.312 57.998 58.200 0.183 0.000 0.869 205 S CB 1.285 64.569 63.200 0.140 0.000 1.105 205 S HN 0.428 nan 8.310 nan 0.000 0.472 206 A N 1.405 124.295 122.820 0.117 0.000 1.933 206 A HA -0.097 4.224 4.320 0.002 0.000 0.218 206 A C 2.134 179.695 177.584 -0.039 0.000 1.175 206 A CA 1.608 53.686 52.037 0.068 0.000 0.628 206 A CB -0.948 18.140 19.000 0.146 0.000 0.814 206 A HN 0.803 nan 8.150 nan 0.000 0.444 207 Q N 0.083 119.954 119.800 0.118 0.000 2.077 207 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 207 Q C 1.866 177.872 176.000 0.011 0.000 0.989 207 Q CA 2.289 58.130 55.803 0.063 0.000 0.853 207 Q CB -0.354 28.505 28.738 0.202 0.000 0.907 207 Q HN 0.819 nan 8.270 nan 0.000 0.418 208 E N -0.556 119.699 120.200 0.092 0.000 2.110 208 E HA -0.147 4.204 4.350 0.002 0.000 0.193 208 E C 2.155 178.909 176.600 0.255 0.000 0.988 208 E CA 1.052 57.544 56.400 0.153 0.000 0.804 208 E CB -0.082 29.755 29.700 0.227 0.000 0.745 208 E HN 0.383 nan 8.360 nan 0.000 0.458 209 M N -0.237 119.454 119.600 0.153 0.000 2.117 209 M HA -0.162 4.319 4.480 0.002 0.000 0.262 209 M C 2.139 178.490 176.300 0.086 0.000 1.065 209 M CA 1.231 56.567 55.300 0.059 0.000 1.114 209 M CB -0.301 32.067 32.600 -0.386 0.000 1.361 209 M HN 0.126 nan 8.290 nan 0.000 0.408 210 F N 1.395 121.154 119.950 -0.318 0.000 2.134 210 F HA -0.178 4.350 4.527 0.002 0.000 0.299 210 F C 2.295 177.994 175.800 -0.169 0.000 1.097 210 F CA 1.804 59.563 58.000 -0.402 0.000 1.264 210 F CB -0.730 37.700 39.000 -0.949 0.000 1.001 210 F HN 0.047 nan 8.300 nan 0.000 0.479 211 T N -0.368 114.038 114.554 -0.245 0.000 2.684 211 T HA -0.254 4.098 4.350 0.002 0.000 0.267 211 T C 1.725 176.255 174.700 -0.283 0.000 1.036 211 T CA 2.035 63.943 62.100 -0.320 0.000 1.148 211 T CB -0.821 67.899 68.868 -0.246 0.000 0.863 211 T HN 0.293 nan 8.240 nan 0.000 0.436 212 Y N 0.930 121.179 120.300 -0.084 0.000 2.181 212 Y HA -0.027 4.524 4.550 0.002 0.000 0.288 212 Y C 2.286 178.143 175.900 -0.071 0.000 1.146 212 Y CA 0.657 58.724 58.100 -0.053 0.000 1.164 212 Y CB -0.577 37.960 38.460 0.128 0.000 0.982 212 Y HN 0.169 nan 8.280 nan 0.000 0.515 213 I N -1.380 119.284 120.570 0.157 0.000 2.208 213 I HA -0.375 3.796 4.170 0.002 0.000 0.245 213 I C 2.217 178.266 176.117 -0.112 0.000 1.097 213 I CA 1.135 62.452 61.300 0.028 0.000 1.363 213 I CB -0.434 37.585 38.000 0.031 0.000 1.051 213 I HN 0.304 nan 8.210 nan 0.000 0.413 214 C N 0.245 119.359 119.300 -0.311 0.000 2.440 214 C HA -0.133 4.328 4.460 0.002 0.000 0.278 214 C C 2.621 177.503 174.990 -0.180 0.000 1.295 214 C CA 1.322 60.154 59.018 -0.310 0.000 1.738 214 C CB -1.571 25.869 27.740 -0.499 0.000 1.987 214 C HN 0.613 nan 8.230 nan 0.000 0.492 215 N N 0.333 118.909 118.700 -0.207 0.000 2.120 215 N HA -0.203 4.538 4.740 0.002 0.000 0.188 215 N C 1.593 176.989 175.510 -0.190 0.000 1.024 215 N CA 2.022 54.939 53.050 -0.222 0.000 0.852 215 N CB -0.509 37.776 38.487 -0.336 0.000 1.003 215 N HN 0.732 nan 8.380 nan 0.000 0.424 216 H N -0.329 118.569 119.070 -0.287 0.000 2.267 216 H HA -0.043 4.514 4.556 0.002 0.000 0.297 216 H C 1.999 177.348 175.328 0.035 0.000 1.080 216 H CA 2.370 58.325 56.048 -0.155 0.000 1.278 216 H CB -0.210 29.513 29.762 -0.064 0.000 1.365 216 H HN 0.237 nan 8.280 nan 0.000 0.489 217 I N 1.067 121.790 120.570 0.255 0.000 2.087 217 I HA -0.364 3.807 4.170 0.002 0.000 0.240 217 I C 2.734 178.916 176.117 0.109 0.000 1.054 217 I CA 1.814 63.221 61.300 0.177 0.000 1.311 217 I CB -0.498 37.542 38.000 0.067 0.000 1.024 217 I HN 0.377 nan 8.210 nan 0.000 0.402 218 K N 1.048 121.478 120.400 0.051 0.000 2.089 218 K HA -0.295 4.026 4.320 0.002 0.000 0.210 218 K C 2.220 178.856 176.600 0.060 0.000 1.048 218 K CA 2.104 58.410 56.287 0.032 0.000 0.926 218 K CB -0.812 31.686 32.500 -0.004 0.000 0.714 218 K HN 0.427 nan 8.250 nan 0.000 0.448 219 Y N 0.795 121.084 120.300 -0.018 0.000 2.184 219 Y HA -0.065 4.486 4.550 0.002 0.000 0.290 219 Y C 2.306 178.236 175.900 0.050 0.000 1.129 219 Y CA 2.200 60.317 58.100 0.028 0.000 1.144 219 Y CB -0.448 38.064 38.460 0.087 0.000 0.995 219 Y HN 0.168 nan 8.280 nan 0.000 0.513 220 A N -0.875 122.065 122.820 0.201 0.000 1.969 220 A HA -0.098 4.223 4.320 0.002 0.000 0.218 220 A C 2.108 179.732 177.584 0.066 0.000 1.169 220 A CA 2.010 54.141 52.037 0.156 0.000 0.635 220 A CB -1.080 18.024 19.000 0.173 0.000 0.810 220 A HN 0.526 nan 8.150 nan 0.000 0.445 221 T N -0.705 113.881 114.554 0.053 0.000 2.814 221 T HA -0.021 4.330 4.350 0.002 0.000 0.254 221 T C 0.950 175.645 174.700 -0.008 0.000 1.037 221 T CA 0.716 62.846 62.100 0.051 0.000 1.143 221 T CB -0.409 68.495 68.868 0.060 0.000 0.866 221 T HN 0.720 nan 8.240 nan 0.000 0.431 222 N N 0.902 119.568 118.700 -0.057 0.000 2.725 222 N HA -0.268 4.473 4.740 0.002 0.000 0.251 222 N C -0.380 175.096 175.510 -0.057 0.000 1.031 222 N CA 0.248 53.239 53.050 -0.097 0.000 0.720 222 N CB -0.509 37.874 38.487 -0.174 0.000 0.930 222 N HN 0.395 nan 8.380 nan 0.000 0.543 223 R N -2.401 118.080 120.500 -0.032 0.000 3.953 223 R HA -0.252 4.089 4.340 0.002 0.000 0.340 223 R C 1.172 177.458 176.300 -0.024 0.000 1.195 223 R CA 1.352 57.437 56.100 -0.026 0.000 0.929 223 R CB -1.960 28.321 30.300 -0.032 0.000 1.402 223 R HN 0.859 nan 8.270 nan 0.000 0.540 224 G N -0.266 108.526 108.800 -0.012 0.000 2.284 224 G HA2 -0.286 3.675 3.960 0.002 0.000 0.201 224 G HA3 -0.286 3.675 3.960 0.002 0.000 0.201 224 G C -0.149 174.743 174.900 -0.013 0.000 0.998 224 G CA 0.010 45.109 45.100 -0.002 0.000 0.651 224 G HN 0.409 nan 8.290 nan 0.000 0.489 225 N N 1.281 119.956 118.700 -0.041 0.000 3.034 225 N HA 0.419 5.160 4.740 0.002 0.000 0.265 225 N C 0.157 175.631 175.510 -0.058 0.000 1.166 225 N CA -0.606 52.400 53.050 -0.074 0.000 1.081 225 N CB -0.053 38.384 38.487 -0.083 0.000 1.378 225 N HN 0.132 nan 8.380 nan 0.000 0.520 226 L N 2.310 123.526 121.223 -0.011 0.000 2.514 226 L HA 0.074 4.415 4.340 0.002 0.000 0.280 226 L C 0.610 177.582 176.870 0.171 0.000 1.223 226 L CA 1.007 55.913 54.840 0.109 0.000 0.864 226 L CB 0.305 42.516 42.059 0.254 0.000 1.118 226 L HN 0.372 nan 8.230 nan 0.000 0.494 227 R N 1.351 121.968 120.500 0.196 0.000 2.532 227 R HA 0.402 4.743 4.340 0.002 0.000 0.297 227 R C -0.665 175.809 176.300 0.289 0.000 0.984 227 R CA -0.649 55.601 56.100 0.249 0.000 0.884 227 R CB 1.634 31.969 30.300 0.058 0.000 1.182 227 R HN 0.615 nan 8.270 nan 0.000 0.442 228 S N 1.596 117.472 115.700 0.293 0.000 2.552 228 S HA 0.336 4.807 4.470 0.002 0.000 0.289 228 S C -0.106 174.543 174.600 0.081 0.000 1.304 228 S CA -0.175 58.084 58.200 0.097 0.000 1.063 228 S CB 0.993 64.195 63.200 0.003 0.000 0.848 228 S HN 0.697 nan 8.310 nan 0.000 0.499 229 A N 2.753 125.575 122.820 0.004 0.000 2.594 229 A HA 0.803 5.124 4.320 0.002 0.000 0.295 229 A C -1.111 176.508 177.584 0.057 0.000 1.071 229 A CA -0.662 51.335 52.037 -0.067 0.000 0.685 229 A CB 1.236 20.141 19.000 -0.158 0.000 1.285 229 A HN 0.805 nan 8.150 nan 0.000 0.405 230 I N 0.761 121.369 120.570 0.064 0.000 2.686 230 I HA 0.642 4.813 4.170 0.002 0.000 0.295 230 I C -0.964 175.298 176.117 0.242 0.000 1.114 230 I CA -0.169 61.278 61.300 0.245 0.000 1.038 230 I CB 2.426 40.502 38.000 0.128 0.000 1.238 230 I HN 0.627 nan 8.210 nan 0.000 0.420 231 T N 6.078 120.790 114.554 0.264 0.000 2.807 231 T HA 0.478 4.829 4.350 0.002 0.000 0.279 231 T C -0.832 173.691 174.700 -0.295 0.000 0.993 231 T CA -0.376 61.727 62.100 0.006 0.000 0.970 231 T CB 1.739 70.575 68.868 -0.054 0.000 0.950 231 T HN 0.249 nan 8.240 nan 0.000 0.441 232 V N 4.828 124.475 119.914 -0.445 0.000 2.334 232 V HA 0.481 4.602 4.120 0.002 0.000 0.281 232 V C -0.606 175.179 176.094 -0.515 0.000 1.016 232 V CA -0.779 61.274 62.300 -0.411 0.000 0.832 232 V CB 0.271 31.822 31.823 -0.453 0.000 0.999 232 V HN 0.736 nan 8.190 nan 0.000 0.439 233 F N 5.255 125.137 119.950 -0.114 0.000 2.368 233 F HA 0.516 5.044 4.527 0.002 0.000 0.315 233 F C -1.769 173.952 175.800 -0.132 0.000 1.145 233 F CA -2.488 55.377 58.000 -0.226 0.000 1.095 233 F CB 0.256 39.124 39.000 -0.220 0.000 1.286 233 F HN 0.290 nan 8.300 nan 0.000 0.530 234 P HA -0.056 nan 4.420 nan 0.000 0.263 234 P C -0.882 176.440 177.300 0.036 0.000 1.175 234 P CA 0.044 63.063 63.100 -0.135 0.000 0.761 234 P CB 0.180 31.585 31.700 -0.492 0.000 0.794 235 Q N 3.697 123.468 119.800 -0.048 0.000 2.584 235 Q HA 0.124 4.465 4.340 0.002 0.000 0.235 235 Q C -0.050 175.851 176.000 -0.166 0.000 1.079 235 Q CA -0.280 55.253 55.803 -0.450 0.000 0.977 235 Q CB 0.455 28.717 28.738 -0.794 0.000 1.293 235 Q HN 0.343 nan 8.270 nan 0.000 0.553 236 R N -0.231 120.142 120.500 -0.212 0.000 2.679 236 R HA 0.517 4.859 4.340 0.002 0.000 0.269 236 R C -0.696 175.550 176.300 -0.090 0.000 1.076 236 R CA 0.151 56.202 56.100 -0.081 0.000 1.160 236 R CB 0.563 30.808 30.300 -0.091 0.000 1.054 236 R HN 0.748 nan 8.270 nan 0.000 0.507 237 A N 2.143 124.947 122.820 -0.027 0.000 2.459 237 A HA 0.378 4.699 4.320 0.002 0.000 0.296 237 A C -1.958 175.620 177.584 -0.010 0.000 1.039 237 A CA -1.341 50.684 52.037 -0.020 0.000 0.698 237 A CB 1.645 20.661 19.000 0.027 0.000 1.261 237 A HN 0.498 nan 8.150 nan 0.000 0.405 238 P HA -0.167 nan 4.420 nan 0.000 0.216 238 P C 1.641 178.941 177.300 -0.001 0.000 1.153 238 P CA 2.099 65.193 63.100 -0.010 0.000 0.858 238 P CB 0.005 31.700 31.700 -0.008 0.000 0.789 239 G N 0.492 109.297 108.800 0.007 0.000 2.469 239 G HA2 -0.204 3.758 3.960 0.002 0.000 0.220 239 G HA3 -0.204 3.758 3.960 0.002 0.000 0.220 239 G C 0.969 175.873 174.900 0.007 0.000 1.136 239 G CA 0.818 45.925 45.100 0.010 0.000 0.759 239 G HN 0.487 nan 8.290 nan 0.000 0.562 240 R N -2.007 118.497 120.500 0.006 0.000 2.855 240 R HA 0.636 4.977 4.340 0.002 0.000 0.266 240 R C 0.221 176.517 176.300 -0.008 0.000 1.034 240 R CA -0.395 55.705 56.100 -0.001 0.000 0.944 240 R CB 0.416 30.717 30.300 0.002 0.000 1.219 240 R HN 0.059 nan 8.270 nan 0.000 0.474 241 G N 0.298 109.084 108.800 -0.024 0.000 2.614 241 G HA2 0.150 4.111 3.960 0.002 0.000 0.239 241 G HA3 0.150 4.111 3.960 0.002 0.000 0.239 241 G C -0.794 174.083 174.900 -0.038 0.000 1.240 241 G CA -0.425 44.658 45.100 -0.028 0.000 0.842 241 G HN 0.600 nan 8.290 nan 0.000 0.584 242 D N -0.103 120.292 120.400 -0.008 0.000 2.264 242 D HA 0.212 4.853 4.640 0.002 0.000 0.249 242 D C 0.078 176.379 176.300 0.001 0.000 1.070 242 D CA 0.063 54.087 54.000 0.039 0.000 0.912 242 D CB 1.025 41.866 40.800 0.067 0.000 1.193 242 D HN 0.129 nan 8.370 nan 0.000 0.427 243 F N 1.881 121.859 119.950 0.047 0.000 2.578 243 F HA 0.102 4.630 4.527 0.002 0.000 0.381 243 F C 1.319 177.152 175.800 0.055 0.000 1.069 243 F CA 0.461 58.482 58.000 0.035 0.000 1.231 243 F CB 0.396 39.417 39.000 0.035 0.000 1.086 243 F HN -0.143 nan 8.300 nan 0.000 0.564 244 R N 4.012 124.640 120.500 0.213 0.000 2.626 244 R HA 0.475 4.816 4.340 0.002 0.000 0.274 244 R C -1.243 175.194 176.300 0.229 0.000 1.031 244 R CA -0.905 55.324 56.100 0.214 0.000 0.898 244 R CB 2.152 32.587 30.300 0.225 0.000 1.222 244 R HN 0.582 nan 8.270 nan 0.000 0.455 245 I N 1.874 122.562 120.570 0.196 0.000 2.315 245 I HA 0.161 4.332 4.170 0.002 0.000 0.291 245 I C 0.581 176.898 176.117 0.333 0.000 1.006 245 I CA -0.369 61.055 61.300 0.207 0.000 1.265 245 I CB 0.985 39.047 38.000 0.103 0.000 1.387 245 I HN 0.532 nan 8.210 nan 0.000 0.475 246 W N 3.509 124.853 121.300 0.072 0.000 2.436 246 W HA -0.049 4.612 4.660 0.002 0.000 0.284 246 W C 0.950 177.564 176.519 0.158 0.000 1.225 246 W CA 0.073 57.517 57.345 0.165 0.000 1.271 246 W CB -0.788 28.753 29.460 0.134 0.000 1.114 246 W HN 0.403 nan 8.180 nan 0.000 0.559 247 N N 0.010 118.877 118.700 0.277 0.000 2.479 247 N HA 0.009 4.751 4.740 0.002 0.000 0.257 247 N C 1.309 176.889 175.510 0.117 0.000 1.232 247 N CA 0.878 54.017 53.050 0.148 0.000 0.920 247 N CB 0.753 39.265 38.487 0.042 0.000 1.105 247 N HN -0.089 nan 8.380 nan 0.000 0.444 248 S N 0.545 116.305 115.700 0.100 0.000 2.446 248 S HA 0.015 4.486 4.470 0.002 0.000 0.225 248 S C 0.344 174.947 174.600 0.005 0.000 1.016 248 S CA 0.491 58.735 58.200 0.074 0.000 0.943 248 S CB 0.098 63.363 63.200 0.108 0.000 0.786 248 S HN 0.632 nan 8.310 nan 0.000 0.508 249 Q N -0.588 119.200 119.800 -0.020 0.000 2.484 249 Q HA 0.528 4.869 4.340 0.002 0.000 0.285 249 Q C 0.323 176.245 176.000 -0.130 0.000 1.097 249 Q CA -0.619 55.131 55.803 -0.089 0.000 0.802 249 Q CB 1.891 30.595 28.738 -0.056 0.000 1.444 249 Q HN 0.106 nan 8.270 nan 0.000 0.429 250 L N 0.081 121.203 121.223 -0.167 0.000 2.093 250 L HA 0.002 4.343 4.340 0.002 0.000 0.208 250 L C 0.368 177.097 176.870 -0.235 0.000 1.085 250 L CA 0.841 55.584 54.840 -0.161 0.000 0.755 250 L CB 0.106 42.074 42.059 -0.152 0.000 0.904 250 L HN 0.284 nan 8.230 nan 0.000 0.435 251 V N 0.532 120.206 119.914 -0.401 0.000 2.495 251 V HA 0.514 4.635 4.120 0.002 0.000 0.298 251 V C -0.259 175.316 176.094 -0.866 0.000 1.031 251 V CA -0.727 61.162 62.300 -0.685 0.000 0.871 251 V CB 1.779 32.988 31.823 -1.024 0.000 0.988 251 V HN 0.171 nan 8.190 nan 0.000 0.432 252 R N 2.647 122.761 120.500 -0.644 0.000 2.604 252 R HA 0.452 4.793 4.340 0.002 0.000 0.270 252 R C -1.967 174.143 176.300 -0.316 0.000 1.052 252 R CA -0.770 55.086 56.100 -0.408 0.000 0.902 252 R CB 2.314 32.515 30.300 -0.166 0.000 1.233 252 R HN 0.602 nan 8.270 nan 0.000 0.455 253 Y N 0.567 120.876 120.300 0.017 0.000 2.313 253 Y HA 0.401 4.952 4.550 0.002 0.000 0.332 253 Y C 0.958 176.832 175.900 -0.044 0.000 1.071 253 Y CA -0.810 57.312 58.100 0.036 0.000 1.169 253 Y CB 1.186 39.740 38.460 0.157 0.000 1.192 253 Y HN 0.696 nan 8.280 nan 0.000 0.487 254 A N 2.265 125.121 122.820 0.061 0.000 2.565 254 A HA 0.417 4.738 4.320 0.002 0.000 0.237 254 A C 0.776 178.140 177.584 -0.367 0.000 1.053 254 A CA 0.511 52.413 52.037 -0.224 0.000 0.755 254 A CB -0.351 18.427 19.000 -0.370 0.000 0.980 254 A HN 0.945 nan 8.150 nan 0.000 0.506 255 G N 1.136 109.718 108.800 -0.362 0.000 2.422 255 G HA2 0.549 4.510 3.960 0.002 0.000 0.317 255 G HA3 0.549 4.510 3.960 0.002 0.000 0.317 255 G C -1.057 173.647 174.900 -0.327 0.000 1.210 255 G CA -0.306 44.609 45.100 -0.309 0.000 0.930 255 G HN 0.534 nan 8.290 nan 0.000 0.468 256 Y N 1.210 121.521 120.300 0.018 0.000 2.331 256 Y HA 0.472 5.023 4.550 0.002 0.000 0.338 256 Y C 0.789 176.689 175.900 -0.000 0.000 0.976 256 Y CA -1.108 57.004 58.100 0.020 0.000 1.137 256 Y CB 1.651 40.120 38.460 0.015 0.000 1.172 256 Y HN 0.505 nan 8.280 nan 0.000 0.478 257 R N 3.320 123.907 120.500 0.144 0.000 2.347 257 R HA 0.193 4.534 4.340 0.002 0.000 0.304 257 R C -0.448 175.897 176.300 0.074 0.000 1.072 257 R CA -0.263 55.886 56.100 0.082 0.000 0.980 257 R CB 0.422 30.756 30.300 0.057 0.000 0.986 257 R HN 0.630 nan 8.270 nan 0.000 0.448 258 Q N 2.851 122.681 119.800 0.050 0.000 2.205 258 Q HA 0.075 4.416 4.340 0.002 0.000 0.249 258 Q C 0.679 176.689 176.000 0.016 0.000 0.948 258 Q CA -0.595 55.224 55.803 0.027 0.000 0.895 258 Q CB 1.276 30.026 28.738 0.020 0.000 1.249 258 Q HN 0.672 nan 8.270 nan 0.000 0.458 259 Q N 1.125 120.928 119.800 0.005 0.000 2.096 259 Q HA -0.197 4.144 4.340 0.002 0.000 0.208 259 Q C 0.480 176.483 176.000 0.004 0.000 0.993 259 Q CA 1.782 57.586 55.803 0.002 0.000 0.862 259 Q CB -0.143 28.592 28.738 -0.005 0.000 0.915 259 Q HN 0.684 nan 8.270 nan 0.000 0.416 260 D N -0.365 120.037 120.400 0.004 0.000 2.490 260 D HA 0.036 4.677 4.640 0.002 0.000 0.255 260 D C 1.024 177.329 176.300 0.008 0.000 1.248 260 D CA 0.783 54.785 54.000 0.004 0.000 0.887 260 D CB -0.410 40.391 40.800 0.002 0.000 0.978 260 D HN 0.449 nan 8.370 nan 0.000 0.491 261 G N 0.464 109.271 108.800 0.011 0.000 2.238 261 G HA2 -0.377 3.584 3.960 0.002 0.000 0.270 261 G HA3 -0.377 3.584 3.960 0.002 0.000 0.270 261 G C 0.553 175.463 174.900 0.016 0.000 0.977 261 G CA 0.804 45.912 45.100 0.014 0.000 0.639 261 G HN 0.665 nan 8.290 nan 0.000 0.544 262 S N -1.195 114.514 115.700 0.014 0.000 2.596 262 S HA 0.545 5.016 4.470 0.002 0.000 0.260 262 S C 0.246 174.856 174.600 0.017 0.000 1.336 262 S CA 0.391 58.600 58.200 0.014 0.000 0.993 262 S CB 1.269 64.476 63.200 0.012 0.000 0.923 262 S HN 1.007 nan 8.310 nan 0.000 0.567 263 V N 2.857 122.776 119.914 0.007 0.000 2.577 263 V HA 0.506 4.628 4.120 0.002 0.000 0.303 263 V C -0.310 175.778 176.094 -0.011 0.000 1.042 263 V CA -0.874 61.427 62.300 0.002 0.000 0.872 263 V CB 1.777 33.583 31.823 -0.027 0.000 0.998 263 V HN 0.929 nan 8.190 nan 0.000 0.423 264 R N 3.488 124.009 120.500 0.036 0.000 2.312 264 R HA 0.790 5.131 4.340 0.002 0.000 0.311 264 R C 0.426 176.720 176.300 -0.010 0.000 1.004 264 R CA 1.058 57.185 56.100 0.044 0.000 0.902 264 R CB 1.075 31.455 30.300 0.135 0.000 1.073 264 R HN 1.379 nan 8.270 nan 0.000 0.457 265 G N 2.709 111.426 108.800 -0.139 0.000 2.508 265 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 265 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 265 G C -1.343 173.223 174.900 -0.558 0.000 1.287 265 G CA -0.078 44.858 45.100 -0.274 0.000 0.916 265 G HN 0.735 nan 8.290 nan 0.000 0.574 266 D N 1.432 121.589 120.400 -0.406 0.000 2.365 266 D HA 0.515 5.156 4.640 0.002 0.000 0.237 266 D C -0.947 175.234 176.300 -0.198 0.000 1.190 266 D CA -1.954 51.809 54.000 -0.395 0.000 0.867 266 D CB 1.243 42.107 40.800 0.107 0.000 1.050 266 D HN 0.007 nan 8.370 nan 0.000 0.491 267 P HA -0.068 nan 4.420 nan 0.000 0.223 267 P C 0.722 178.021 177.300 -0.001 0.000 1.144 267 P CA 0.708 63.760 63.100 -0.080 0.000 0.783 267 P CB 0.264 31.927 31.700 -0.062 0.000 0.771 268 A N -0.843 121.992 122.820 0.026 0.000 2.167 268 A HA -0.035 4.286 4.320 0.002 0.000 0.214 268 A C 1.434 179.066 177.584 0.082 0.000 1.151 268 A CA 1.055 53.142 52.037 0.083 0.000 0.735 268 A CB -0.583 18.490 19.000 0.121 0.000 0.802 268 A HN 0.117 nan 8.150 nan 0.000 0.467 269 N N -0.970 117.756 118.700 0.043 0.000 2.291 269 N HA 0.154 4.895 4.740 0.002 0.000 0.244 269 N C 0.950 176.454 175.510 -0.010 0.000 1.216 269 N CA 0.058 53.125 53.050 0.029 0.000 0.879 269 N CB 0.728 39.227 38.487 0.020 0.000 1.167 269 N HN 0.113 nan 8.380 nan 0.000 0.515 270 V N 0.940 120.852 119.914 -0.002 0.000 2.261 270 V HA -0.221 3.900 4.120 0.002 0.000 0.246 270 V C 2.367 178.465 176.094 0.006 0.000 1.047 270 V CA 1.805 64.101 62.300 -0.006 0.000 1.015 270 V CB -0.181 31.650 31.823 0.014 0.000 0.642 270 V HN 0.377 nan 8.190 nan 0.000 0.446 271 E N -0.562 119.653 120.200 0.024 0.000 2.058 271 E HA -0.269 4.083 4.350 0.002 0.000 0.194 271 E C 2.130 178.679 176.600 -0.085 0.000 0.997 271 E CA 1.859 58.258 56.400 -0.001 0.000 0.801 271 E CB -0.157 29.592 29.700 0.082 0.000 0.746 271 E HN 0.523 nan 8.360 nan 0.000 0.450 272 I N 0.590 121.125 120.570 -0.058 0.000 2.439 272 I HA -0.185 3.986 4.170 0.002 0.000 0.251 272 I C 1.995 178.072 176.117 -0.066 0.000 1.139 272 I CA 1.380 62.625 61.300 -0.093 0.000 1.438 272 I CB -0.242 37.752 38.000 -0.010 0.000 1.085 272 I HN 0.042 nan 8.210 nan 0.000 0.427 273 T N 0.342 114.873 114.554 -0.039 0.000 2.684 273 T HA -0.199 4.152 4.350 0.002 0.000 0.267 273 T C 1.733 176.493 174.700 0.100 0.000 1.036 273 T CA 1.946 64.058 62.100 0.020 0.000 1.148 273 T CB -0.352 68.513 68.868 -0.006 0.000 0.863 273 T HN 0.464 nan 8.240 nan 0.000 0.436 274 E N 0.716 120.945 120.200 0.049 0.000 2.110 274 E HA -0.038 4.313 4.350 0.002 0.000 0.193 274 E C 2.201 178.805 176.600 0.006 0.000 0.988 274 E CA 0.705 57.132 56.400 0.045 0.000 0.804 274 E CB -0.315 29.390 29.700 0.009 0.000 0.745 274 E HN 0.404 nan 8.360 nan 0.000 0.458 275 L N 0.273 121.469 121.223 -0.044 0.000 1.994 275 L HA -0.247 4.094 4.340 0.002 0.000 0.208 275 L C 2.605 179.513 176.870 0.064 0.000 1.071 275 L CA 0.965 55.786 54.840 -0.031 0.000 0.745 275 L CB -0.490 41.514 42.059 -0.091 0.000 0.892 275 L HN 0.328 nan 8.230 nan 0.000 0.431 276 C N 0.072 119.402 119.300 0.051 0.000 2.398 276 C HA -0.218 4.243 4.460 0.002 0.000 0.276 276 C C 2.724 177.846 174.990 0.220 0.000 1.222 276 C CA 0.749 59.815 59.018 0.079 0.000 1.746 276 C CB -0.830 26.868 27.740 -0.070 0.000 2.039 276 C HN 0.431 nan 8.230 nan 0.000 0.470 277 I N 0.559 121.282 120.570 0.255 0.000 2.226 277 I HA -0.266 3.905 4.170 0.002 0.000 0.245 277 I C 2.832 178.978 176.117 0.048 0.000 1.100 277 I CA 1.857 63.278 61.300 0.201 0.000 1.374 277 I CB -0.674 37.427 38.000 0.170 0.000 1.057 277 I HN 0.497 nan 8.210 nan 0.000 0.413 278 Q N 0.715 120.492 119.800 -0.038 0.000 2.226 278 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 278 Q C 1.178 176.994 176.000 -0.307 0.000 0.975 278 Q CA 1.631 57.324 55.803 -0.183 0.000 0.866 278 Q CB -0.123 28.467 28.738 -0.246 0.000 0.915 278 Q HN 0.610 nan 8.270 nan 0.000 0.440 279 H N -1.279 117.765 119.070 -0.043 0.000 2.538 279 H HA 0.278 4.835 4.556 0.002 0.000 0.286 279 H C 0.607 175.902 175.328 -0.054 0.000 1.035 279 H CA 0.506 56.503 56.048 -0.084 0.000 1.169 279 H CB 0.778 30.438 29.762 -0.170 0.000 1.417 279 H HN 0.518 nan 8.280 nan 0.000 0.567 280 G N -0.158 108.671 108.800 0.049 0.000 2.144 280 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 280 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 280 G C -0.115 174.845 174.900 0.099 0.000 0.988 280 G CA -0.224 44.898 45.100 0.037 0.000 0.659 280 G HN 0.386 nan 8.290 nan 0.000 0.522 281 W N 2.466 123.738 121.300 -0.047 0.000 2.216 281 W HA 0.600 5.261 4.660 0.002 0.000 0.326 281 W C 0.411 176.919 176.519 -0.019 0.000 1.319 281 W CA 0.411 57.736 57.345 -0.034 0.000 1.213 281 W CB 0.641 30.092 29.460 -0.016 0.000 1.171 281 W HN 0.069 nan 8.180 nan 0.000 0.557 282 T N 9.540 123.807 114.554 -0.478 0.000 2.737 282 T HA 0.219 4.570 4.350 0.002 0.000 0.296 282 T C -2.259 171.607 174.700 -1.390 0.000 0.922 282 T CA -0.922 60.794 62.100 -0.641 0.000 1.079 282 T CB 0.508 69.163 68.868 -0.355 0.000 0.892 282 T HN 0.177 nan 8.240 nan 0.000 0.514 283 P HA 0.347 nan 4.420 nan 0.000 0.284 283 P C 0.579 177.470 177.300 -0.682 0.000 1.253 283 P CA -0.386 61.914 63.100 -1.334 0.000 0.800 283 P CB 0.841 32.188 31.700 -0.588 0.000 0.961 284 G N 2.076 110.646 108.800 -0.384 0.000 2.468 284 G HA2 0.174 4.136 3.960 0.002 0.000 0.264 284 G HA3 0.174 4.136 3.960 0.002 0.000 0.264 284 G C 0.226 174.945 174.900 -0.301 0.000 1.460 284 G CA -0.321 44.688 45.100 -0.151 0.000 1.060 284 G HN 0.699 nan 8.290 nan 0.000 0.543 285 N N -1.133 117.467 118.700 -0.167 0.000 2.453 285 N HA 0.184 4.925 4.740 0.002 0.000 0.267 285 N C 0.353 175.873 175.510 0.017 0.000 1.482 285 N CA 0.217 53.101 53.050 -0.277 0.000 0.841 285 N CB 0.017 38.293 38.487 -0.350 0.000 1.408 285 N HN 0.676 nan 8.380 nan 0.000 0.490 286 G N 0.432 109.327 108.800 0.158 0.000 2.535 286 G HA2 0.295 4.256 3.960 0.002 0.000 0.282 286 G HA3 0.295 4.256 3.960 0.002 0.000 0.282 286 G C 0.513 175.496 174.900 0.138 0.000 1.350 286 G CA -0.687 44.502 45.100 0.147 0.000 1.039 286 G HN 0.202 nan 8.290 nan 0.000 0.509 287 R N -1.339 119.157 120.500 -0.006 0.000 2.300 287 R HA 0.165 4.506 4.340 0.002 0.000 0.199 287 R C -0.322 175.509 176.300 -0.782 0.000 0.920 287 R CA 0.419 56.320 56.100 -0.333 0.000 1.046 287 R CB 0.214 30.246 30.300 -0.446 0.000 0.984 287 R HN 0.349 nan 8.270 nan 0.000 0.493 288 F N 0.522 120.441 119.950 -0.051 0.000 2.605 288 F HA 0.214 4.742 4.527 0.002 0.000 0.391 288 F C -0.779 174.986 175.800 -0.057 0.000 1.429 288 F CA -1.246 56.495 58.000 -0.432 0.000 1.138 288 F CB 0.638 39.243 39.000 -0.658 0.000 1.198 288 F HN -0.245 nan 8.300 nan 0.000 0.516 289 D N 1.917 122.485 120.400 0.280 0.000 2.352 289 D HA 0.161 4.802 4.640 0.002 0.000 0.245 289 D C 0.355 176.902 176.300 0.412 0.000 1.224 289 D CA 0.173 54.401 54.000 0.381 0.000 0.879 289 D CB 1.771 42.867 40.800 0.494 0.000 1.057 289 D HN -0.075 nan 8.370 nan 0.000 0.491 290 V N 3.848 123.994 119.914 0.386 0.000 2.506 290 V HA -0.108 4.013 4.120 0.002 0.000 0.296 290 V C 1.150 177.255 176.094 0.018 0.000 1.004 290 V CA 0.095 62.510 62.300 0.192 0.000 1.150 290 V CB -0.278 31.620 31.823 0.126 0.000 0.911 290 V HN 0.357 nan 8.190 nan 0.000 0.476 291 L N 8.366 129.500 121.223 -0.149 0.000 2.452 291 L HA 0.345 4.686 4.340 0.002 0.000 0.267 291 L C -1.659 174.965 176.870 -0.409 0.000 1.188 291 L CA -1.428 53.158 54.840 -0.423 0.000 0.821 291 L CB 0.977 42.821 42.059 -0.358 0.000 1.102 291 L HN 0.481 nan 8.230 nan 0.000 0.470 292 P HA 0.194 nan 4.420 nan 0.000 0.276 292 P C -1.047 176.095 177.300 -0.262 0.000 1.244 292 P CA -0.458 62.399 63.100 -0.405 0.000 0.801 292 P CB 0.754 32.119 31.700 -0.558 0.000 1.006 293 L N 1.799 122.948 121.223 -0.123 0.000 2.331 293 L HA 0.292 4.633 4.340 0.002 0.000 0.278 293 L C 0.563 177.398 176.870 -0.059 0.000 1.106 293 L CA -0.557 54.255 54.840 -0.047 0.000 0.824 293 L CB 0.083 42.173 42.059 0.051 0.000 1.142 293 L HN 0.224 nan 8.230 nan 0.000 0.443 294 L N 5.462 126.633 121.223 -0.088 0.000 2.259 294 L HA 0.430 4.771 4.340 0.002 0.000 0.288 294 L C -0.449 176.317 176.870 -0.173 0.000 1.051 294 L CA -0.001 54.707 54.840 -0.221 0.000 0.824 294 L CB 0.773 42.613 42.059 -0.365 0.000 1.206 294 L HN 0.457 nan 8.230 nan 0.000 0.429 295 L N 4.272 125.430 121.223 -0.109 0.000 2.346 295 L HA 0.535 4.876 4.340 0.002 0.000 0.276 295 L C -0.404 176.410 176.870 -0.095 0.000 1.006 295 L CA -0.456 54.362 54.840 -0.037 0.000 0.817 295 L CB 1.958 44.023 42.059 0.009 0.000 1.272 295 L HN 0.552 nan 8.230 nan 0.000 0.421 296 Q N 2.334 122.114 119.800 -0.032 0.000 2.310 296 Q HA 0.677 5.018 4.340 0.002 0.000 0.270 296 Q C -1.184 174.775 176.000 -0.069 0.000 1.025 296 Q CA -0.546 55.236 55.803 -0.034 0.000 0.772 296 Q CB 2.415 31.239 28.738 0.143 0.000 1.253 296 Q HN 0.790 nan 8.270 nan 0.000 0.450 297 A N 4.680 127.401 122.820 -0.165 0.000 2.264 297 A HA 0.712 5.033 4.320 0.002 0.000 0.304 297 A C -2.449 174.884 177.584 -0.418 0.000 1.100 297 A CA -1.623 50.154 52.037 -0.432 0.000 0.839 297 A CB 0.250 19.101 19.000 -0.250 0.000 1.121 297 A HN 0.566 nan 8.150 nan 0.000 0.496 298 P HA 0.074 nan 4.420 nan 0.000 0.261 298 P C -0.665 176.537 177.300 -0.163 0.000 1.183 298 P CA 0.703 63.600 63.100 -0.338 0.000 0.761 298 P CB 0.139 31.642 31.700 -0.328 0.000 0.785 299 D N -0.046 120.303 120.400 -0.084 0.000 2.882 299 D HA -0.175 4.466 4.640 0.002 0.000 0.229 299 D C -0.002 176.279 176.300 -0.031 0.000 1.167 299 D CA 1.326 55.305 54.000 -0.034 0.000 0.759 299 D CB -0.573 40.210 40.800 -0.029 0.000 1.088 299 D HN 0.480 nan 8.370 nan 0.000 0.425 300 E N -0.650 119.521 120.200 -0.048 0.000 2.277 300 E HA 0.656 5.007 4.350 0.002 0.000 0.266 300 E C 0.156 176.727 176.600 -0.048 0.000 0.901 300 E CA -0.724 55.647 56.400 -0.047 0.000 0.782 300 E CB 1.736 31.397 29.700 -0.065 0.000 1.228 300 E HN 0.139 nan 8.360 nan 0.000 0.424 301 A N 3.240 126.025 122.820 -0.059 0.000 2.547 301 A HA 0.227 4.548 4.320 0.002 0.000 0.233 301 A C -1.956 175.486 177.584 -0.236 0.000 1.067 301 A CA -0.567 51.400 52.037 -0.116 0.000 0.763 301 A CB -0.636 18.305 19.000 -0.097 0.000 1.007 301 A HN 0.278 nan 8.150 nan 0.000 0.506 302 P HA 0.295 nan 4.420 nan 0.000 0.274 302 P C -0.680 176.303 177.300 -0.529 0.000 1.237 302 P CA -0.099 62.633 63.100 -0.613 0.000 0.793 302 P CB 0.766 31.691 31.700 -1.292 0.000 0.977 303 E N 0.218 120.198 120.200 -0.367 0.000 2.256 303 E HA 0.414 4.765 4.350 0.002 0.000 0.267 303 E C -0.892 175.432 176.600 -0.460 0.000 0.892 303 E CA -1.084 55.080 56.400 -0.393 0.000 0.775 303 E CB 1.463 30.965 29.700 -0.330 0.000 1.207 303 E HN 0.215 nan 8.360 nan 0.000 0.420 304 L N 2.995 123.868 121.223 -0.584 0.000 2.319 304 L HA 0.368 4.709 4.340 0.002 0.000 0.280 304 L C -1.442 174.923 176.870 -0.841 0.000 1.099 304 L CA 0.391 54.929 54.840 -0.503 0.000 0.828 304 L CB -0.180 41.689 42.059 -0.317 0.000 1.150 304 L HN 0.427 nan 8.230 nan 0.000 0.442 305 F N 3.876 123.592 119.950 -0.390 0.000 2.557 305 F HA 0.432 4.960 4.527 0.002 0.000 0.316 305 F C -0.231 175.293 175.800 -0.461 0.000 1.141 305 F CA -0.929 56.697 58.000 -0.624 0.000 0.922 305 F CB 1.743 40.011 39.000 -1.219 0.000 1.194 305 F HN -0.006 nan 8.300 nan 0.000 0.443 306 V N 4.743 124.563 119.914 -0.158 0.000 2.432 306 V HA 0.253 4.374 4.120 0.002 0.000 0.275 306 V C 0.246 176.423 176.094 0.139 0.000 1.043 306 V CA -0.712 61.580 62.300 -0.013 0.000 0.925 306 V CB 1.245 33.101 31.823 0.055 0.000 0.985 306 V HN 0.540 nan 8.190 nan 0.000 0.466 307 L N 7.621 128.948 121.223 0.174 0.000 2.462 307 L HA 0.236 4.577 4.340 0.002 0.000 0.272 307 L C -2.027 174.948 176.870 0.175 0.000 1.166 307 L CA -1.441 53.546 54.840 0.245 0.000 0.880 307 L CB 0.344 42.485 42.059 0.136 0.000 1.142 307 L HN 0.453 nan 8.230 nan 0.000 0.473 308 P HA 0.058 nan 4.420 nan 0.000 0.262 308 P C -2.029 175.324 177.300 0.087 0.000 1.199 308 P CA -0.980 62.193 63.100 0.121 0.000 0.763 308 P CB 0.279 32.037 31.700 0.097 0.000 0.790 309 P HA -0.233 nan 4.420 nan 0.000 0.217 309 P C 1.317 178.652 177.300 0.058 0.000 1.148 309 P CA 1.333 64.478 63.100 0.076 0.000 0.834 309 P CB -0.140 31.607 31.700 0.078 0.000 0.783 310 E N 0.158 120.387 120.200 0.049 0.000 2.418 310 E HA -0.110 4.241 4.350 0.002 0.000 0.197 310 E C 1.553 178.169 176.600 0.028 0.000 1.026 310 E CA 0.827 57.248 56.400 0.035 0.000 0.862 310 E CB -0.869 28.847 29.700 0.027 0.000 0.799 310 E HN 0.304 nan 8.360 nan 0.000 0.518 311 L N 0.803 122.044 121.223 0.030 0.000 2.341 311 L HA 0.091 4.432 4.340 0.002 0.000 0.214 311 L C 0.850 177.737 176.870 0.029 0.000 1.115 311 L CA 0.106 54.959 54.840 0.020 0.000 0.820 311 L CB 0.281 42.343 42.059 0.005 0.000 0.944 311 L HN -0.102 nan 8.230 nan 0.000 0.452 312 V N 2.582 122.518 119.914 0.035 0.000 2.313 312 V HA 0.076 4.197 4.120 0.002 0.000 0.252 312 V C 0.202 176.331 176.094 0.058 0.000 1.112 312 V CA -0.431 61.892 62.300 0.038 0.000 0.984 312 V CB 0.594 32.432 31.823 0.026 0.000 1.157 312 V HN 0.070 nan 8.190 nan 0.000 0.493 313 L N 5.575 126.837 121.223 0.066 0.000 2.410 313 L HA 0.342 4.684 4.340 0.002 0.000 0.273 313 L C 0.292 177.210 176.870 0.081 0.000 1.144 313 L CA 0.760 55.634 54.840 0.057 0.000 0.863 313 L CB 0.175 42.264 42.059 0.048 0.000 1.140 313 L HN 0.647 nan 8.230 nan 0.000 0.463 314 E N 3.048 123.272 120.200 0.040 0.000 2.320 314 E HA 0.624 4.975 4.350 0.002 0.000 0.264 314 E C -1.428 175.120 176.600 -0.086 0.000 0.923 314 E CA -1.018 55.401 56.400 0.032 0.000 0.796 314 E CB 2.413 32.154 29.700 0.069 0.000 1.262 314 E HN 0.341 nan 8.360 nan 0.000 0.428 315 V N 3.110 122.931 119.914 -0.156 0.000 2.409 315 V HA 0.303 4.424 4.120 0.002 0.000 0.290 315 V C -2.320 173.679 176.094 -0.158 0.000 1.017 315 V CA -1.852 60.278 62.300 -0.283 0.000 0.841 315 V CB 1.313 32.675 31.823 -0.768 0.000 1.003 315 V HN 0.546 nan 8.190 nan 0.000 0.426 316 P HA 0.235 nan 4.420 nan 0.000 0.271 316 P C -0.706 176.588 177.300 -0.010 0.000 1.216 316 P CA -0.128 62.929 63.100 -0.072 0.000 0.776 316 P CB 0.999 32.669 31.700 -0.049 0.000 0.881 317 L N 2.961 124.221 121.223 0.062 0.000 2.265 317 L HA 0.342 4.683 4.340 0.002 0.000 0.288 317 L C 1.177 178.209 176.870 0.271 0.000 1.058 317 L CA -0.151 54.804 54.840 0.192 0.000 0.809 317 L CB 0.286 42.543 42.059 0.330 0.000 1.179 317 L HN 0.523 nan 8.230 nan 0.000 0.429 318 E N 2.237 122.556 120.200 0.199 0.000 2.410 318 E HA 0.475 4.826 4.350 0.002 0.000 0.269 318 E C -1.213 175.393 176.600 0.010 0.000 0.937 318 E CA -0.936 55.579 56.400 0.191 0.000 0.793 318 E CB 2.350 32.141 29.700 0.152 0.000 1.314 318 E HN 0.457 nan 8.360 nan 0.000 0.447 319 H N 0.786 119.710 119.070 -0.243 0.000 2.538 319 H HA 0.233 4.790 4.556 0.002 0.000 0.353 319 H C -1.891 173.115 175.328 -0.537 0.000 1.109 319 H CA -2.373 53.366 56.048 -0.514 0.000 1.192 319 H CB 2.140 31.472 29.762 -0.717 0.000 1.555 319 H HN 0.405 nan 8.280 nan 0.000 0.518 320 P HA -0.144 nan 4.420 nan 0.000 0.217 320 P C 0.934 178.009 177.300 -0.375 0.000 1.148 320 P CA 1.946 64.493 63.100 -0.921 0.000 0.828 320 P CB 0.410 31.603 31.700 -0.844 0.000 0.783 321 T N -4.652 109.831 114.554 -0.118 0.000 3.057 321 T HA 0.179 4.530 4.350 0.002 0.000 0.254 321 T C 0.798 175.475 174.700 -0.040 0.000 0.965 321 T CA -0.256 61.828 62.100 -0.026 0.000 0.978 321 T CB -0.691 68.177 68.868 0.000 0.000 1.169 321 T HN -0.063 nan 8.240 nan 0.000 0.489 322 L N 3.625 124.806 121.223 -0.070 0.000 2.363 322 L HA 0.399 4.740 4.340 0.002 0.000 0.286 322 L C 1.400 177.944 176.870 -0.544 0.000 1.106 322 L CA -0.643 53.849 54.840 -0.581 0.000 0.859 322 L CB 0.392 41.672 42.059 -1.299 0.000 1.223 322 L HN 0.278 nan 8.230 nan 0.000 0.446 323 E N 3.206 123.226 120.200 -0.300 0.000 2.160 323 E HA -0.246 4.105 4.350 0.002 0.000 0.195 323 E C 1.677 178.246 176.600 -0.051 0.000 0.991 323 E CA 1.528 57.863 56.400 -0.109 0.000 0.810 323 E CB -0.271 29.436 29.700 0.011 0.000 0.742 323 E HN 0.799 nan 8.360 nan 0.000 0.466 324 W N 0.085 121.439 121.300 0.090 0.000 2.519 324 W HA 0.043 4.704 4.660 0.002 0.000 0.266 324 W C 1.439 178.017 176.519 0.099 0.000 1.253 324 W CA -0.023 57.365 57.345 0.072 0.000 1.274 324 W CB -1.008 28.474 29.460 0.035 0.000 1.114 324 W HN -0.019 nan 8.180 nan 0.000 0.596 325 F N 3.133 122.903 119.950 -0.299 0.000 2.091 325 F HA -0.201 4.327 4.527 0.002 0.000 0.299 325 F C 2.728 178.561 175.800 0.056 0.000 1.103 325 F CA 3.153 61.074 58.000 -0.131 0.000 1.228 325 F CB -0.750 38.010 39.000 -0.400 0.000 0.984 325 F HN -0.075 nan 8.300 nan 0.000 0.477 326 A N -0.026 122.955 122.820 0.269 0.000 2.032 326 A HA -0.138 4.183 4.320 0.002 0.000 0.221 326 A C 2.301 179.950 177.584 0.107 0.000 1.165 326 A CA 1.732 53.882 52.037 0.188 0.000 0.645 326 A CB -1.473 17.610 19.000 0.137 0.000 0.807 326 A HN 0.502 nan 8.150 nan 0.000 0.453 327 A N -0.454 122.436 122.820 0.117 0.000 2.066 327 A HA 0.124 4.445 4.320 0.002 0.000 0.218 327 A C 1.928 179.547 177.584 0.058 0.000 1.157 327 A CA 0.999 53.093 52.037 0.094 0.000 0.670 327 A CB -0.513 18.561 19.000 0.124 0.000 0.804 327 A HN 0.483 nan 8.150 nan 0.000 0.453 328 L N -0.815 120.416 121.223 0.014 0.000 2.349 328 L HA -0.088 4.253 4.340 0.002 0.000 0.220 328 L C 1.917 178.794 176.870 0.012 0.000 1.130 328 L CA 0.739 55.558 54.840 -0.036 0.000 0.791 328 L CB -0.703 41.230 42.059 -0.209 0.000 0.918 328 L HN 0.581 nan 8.230 nan 0.000 0.444 329 G N -0.064 108.748 108.800 0.020 0.000 2.187 329 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 329 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 329 G C 0.115 175.002 174.900 -0.022 0.000 1.000 329 G CA -0.152 44.964 45.100 0.027 0.000 0.718 329 G HN 0.111 nan 8.290 nan 0.000 0.519 330 L N 0.537 121.740 121.223 -0.035 0.000 2.456 330 L HA 0.540 4.881 4.340 0.002 0.000 0.272 330 L C 1.153 177.846 176.870 -0.294 0.000 1.189 330 L CA 0.316 55.090 54.840 -0.110 0.000 0.846 330 L CB 0.528 42.597 42.059 0.016 0.000 1.111 330 L HN 0.657 nan 8.230 nan 0.000 0.475 331 R N 2.828 122.896 120.500 -0.720 0.000 2.764 331 R HA 0.558 4.899 4.340 0.002 0.000 0.270 331 R C -1.734 174.466 176.300 -0.167 0.000 1.014 331 R CA -0.912 54.900 56.100 -0.480 0.000 0.904 331 R CB 1.839 31.790 30.300 -0.582 0.000 1.236 331 R HN 0.591 nan 8.270 nan 0.000 0.466 332 W N 2.161 123.398 121.300 -0.105 0.000 3.107 332 W HA 0.352 5.013 4.660 0.002 0.000 0.331 332 W C -1.135 175.457 176.519 0.121 0.000 1.204 332 W CA -1.002 56.383 57.345 0.067 0.000 1.184 332 W CB 2.019 31.449 29.460 -0.050 0.000 1.421 332 W HN 0.692 nan 8.180 nan 0.000 0.544 333 Y N 1.081 121.322 120.300 -0.097 0.000 2.300 333 Y HA 0.547 5.098 4.550 0.002 0.000 0.328 333 Y C 0.867 177.004 175.900 0.396 0.000 1.270 333 Y CA 0.045 58.179 58.100 0.056 0.000 1.352 333 Y CB 0.037 38.405 38.460 -0.152 0.000 1.286 333 Y HN 0.361 nan 8.280 nan 0.000 0.536 334 A N 1.645 124.747 122.820 0.470 0.000 1.897 334 A HA 0.018 4.339 4.320 0.002 0.000 0.215 334 A C 0.656 178.571 177.584 0.552 0.000 1.181 334 A CA 0.644 52.976 52.037 0.492 0.000 0.620 334 A CB -0.425 18.727 19.000 0.252 0.000 0.821 334 A HN 0.659 nan 8.150 nan 0.000 0.443 335 L N 1.993 123.490 121.223 0.457 0.000 2.259 335 L HA 0.399 4.741 4.340 0.002 0.000 0.288 335 L C -2.537 174.466 176.870 0.222 0.000 1.051 335 L CA -2.331 52.673 54.840 0.275 0.000 0.824 335 L CB 1.348 43.514 42.059 0.179 0.000 1.206 335 L HN 0.010 nan 8.230 nan 0.000 0.429 336 P HA 0.326 nan 4.420 nan 0.000 0.291 336 P C -1.300 175.916 177.300 -0.140 0.000 1.340 336 P CA -0.302 62.666 63.100 -0.219 0.000 0.799 336 P CB 1.242 32.412 31.700 -0.884 0.000 0.917 337 A N 4.438 127.184 122.820 -0.122 0.000 2.815 337 A HA 0.393 4.714 4.320 0.002 0.000 0.318 337 A C -0.149 177.228 177.584 -0.345 0.000 1.186 337 A CA -0.605 51.303 52.037 -0.215 0.000 0.754 337 A CB 0.421 19.348 19.000 -0.123 0.000 1.151 337 A HN 0.279 nan 8.150 nan 0.000 0.452 338 V N 2.060 121.612 119.914 -0.603 0.000 2.673 338 V HA 0.229 4.350 4.120 0.002 0.000 0.303 338 V C 1.299 177.030 176.094 -0.605 0.000 1.046 338 V CA 1.449 63.355 62.300 -0.656 0.000 1.126 338 V CB 1.140 32.329 31.823 -1.056 0.000 0.934 338 V HN 1.158 nan 8.190 nan 0.000 0.487 339 S N 0.792 116.328 115.700 -0.275 0.000 2.820 339 S HA 0.067 4.538 4.470 0.002 0.000 0.265 339 S C 0.629 175.232 174.600 0.005 0.000 1.043 339 S CA 0.059 58.186 58.200 -0.122 0.000 1.245 339 S CB -0.508 62.644 63.200 -0.081 0.000 1.187 339 S HN 0.922 nan 8.310 nan 0.000 0.673 340 N N 0.506 119.214 118.700 0.013 0.000 2.204 340 N HA 0.337 5.078 4.740 0.002 0.000 0.219 340 N C -0.019 175.559 175.510 0.114 0.000 1.151 340 N CA -0.555 52.539 53.050 0.073 0.000 0.867 340 N CB 0.198 38.731 38.487 0.076 0.000 1.043 340 N HN 0.256 nan 8.380 nan 0.000 0.516 341 M N 1.707 121.394 119.600 0.145 0.000 2.300 341 M HA 0.297 4.778 4.480 0.002 0.000 0.348 341 M C -0.571 175.882 176.300 0.256 0.000 1.151 341 M CA -0.875 54.550 55.300 0.208 0.000 1.046 341 M CB 2.654 35.413 32.600 0.264 0.000 1.647 341 M HN 0.189 nan 8.290 nan 0.000 0.451 342 L N 4.225 125.564 121.223 0.194 0.000 2.349 342 L HA 0.436 4.777 4.340 0.002 0.000 0.275 342 L C -1.149 175.831 176.870 0.184 0.000 1.115 342 L CA -0.660 54.283 54.840 0.171 0.000 0.820 342 L CB 0.777 42.890 42.059 0.090 0.000 1.135 342 L HN 0.652 nan 8.230 nan 0.000 0.445 343 L N 5.328 126.651 121.223 0.168 0.000 2.280 343 L HA 0.458 4.799 4.340 0.002 0.000 0.287 343 L C -0.537 176.338 176.870 0.008 0.000 1.023 343 L CA 0.071 54.889 54.840 -0.035 0.000 0.819 343 L CB 1.244 43.241 42.059 -0.104 0.000 1.212 343 L HN 0.651 nan 8.230 nan 0.000 0.420 344 E N 6.355 126.481 120.200 -0.124 0.000 2.175 344 E HA 0.400 4.751 4.350 0.002 0.000 0.278 344 E C -1.502 175.015 176.600 -0.140 0.000 0.969 344 E CA -0.442 55.907 56.400 -0.085 0.000 0.796 344 E CB 1.248 30.894 29.700 -0.090 0.000 1.104 344 E HN 0.773 nan 8.360 nan 0.000 0.395 345 I N 3.076 123.572 120.570 -0.123 0.000 2.503 345 I HA 0.239 4.410 4.170 0.002 0.000 0.282 345 I C 0.671 176.547 176.117 -0.402 0.000 1.059 345 I CA -0.582 60.518 61.300 -0.333 0.000 1.081 345 I CB 1.768 39.512 38.000 -0.427 0.000 1.210 345 I HN 0.815 nan 8.210 nan 0.000 0.450 346 G N 4.145 112.762 108.800 -0.305 0.000 2.305 346 G HA2 -0.134 3.827 3.960 0.002 0.000 0.287 346 G HA3 -0.134 3.827 3.960 0.002 0.000 0.287 346 G C 0.985 175.931 174.900 0.078 0.000 1.036 346 G CA 0.668 45.752 45.100 -0.027 0.000 0.887 346 G HN 1.509 nan 8.290 nan 0.000 0.505 347 G N -2.162 106.637 108.800 -0.002 0.000 2.195 347 G HA2 -0.203 3.758 3.960 0.002 0.000 0.246 347 G HA3 -0.203 3.758 3.960 0.002 0.000 0.246 347 G C 0.426 175.281 174.900 -0.075 0.000 0.984 347 G CA 0.456 45.560 45.100 0.007 0.000 0.633 347 G HN 1.293 nan 8.290 nan 0.000 0.525 348 L N 0.619 121.742 121.223 -0.168 0.000 2.357 348 L HA 0.656 4.997 4.340 0.002 0.000 0.273 348 L C 0.319 176.969 176.870 -0.366 0.000 1.080 348 L CA -0.639 53.991 54.840 -0.350 0.000 0.803 348 L CB 1.314 43.057 42.059 -0.527 0.000 1.174 348 L HN 0.159 nan 8.230 nan 0.000 0.443 349 E N 2.040 121.951 120.200 -0.481 0.000 2.187 349 E HA 0.404 4.755 4.350 0.002 0.000 0.268 349 E C -1.527 174.750 176.600 -0.539 0.000 0.896 349 E CA -0.430 55.760 56.400 -0.349 0.000 0.766 349 E CB 1.846 31.439 29.700 -0.178 0.000 1.142 349 E HN 0.256 nan 8.360 nan 0.000 0.408 350 F N 1.905 121.825 119.950 -0.050 0.000 2.311 350 F HA 0.119 4.647 4.527 0.002 0.000 0.371 350 F C 1.297 177.133 175.800 0.060 0.000 1.083 350 F CA -0.463 57.534 58.000 -0.005 0.000 1.113 350 F CB 1.261 40.239 39.000 -0.037 0.000 1.349 350 F HN 0.438 nan 8.300 nan 0.000 0.470 351 S N 1.179 116.985 115.700 0.176 0.000 2.489 351 S HA 0.294 4.765 4.470 0.002 0.000 0.228 351 S C 0.768 175.498 174.600 0.215 0.000 0.995 351 S CA 0.255 58.553 58.200 0.163 0.000 0.934 351 S CB 0.135 63.405 63.200 0.118 0.000 0.771 351 S HN 0.480 nan 8.310 nan 0.000 0.522 352 A N 0.612 123.605 122.820 0.290 0.000 2.375 352 A HA 0.835 5.156 4.320 0.002 0.000 0.291 352 A C -0.258 177.575 177.584 0.415 0.000 1.160 352 A CA -0.246 51.989 52.037 0.330 0.000 0.747 352 A CB 1.107 20.288 19.000 0.301 0.000 1.170 352 A HN 0.903 nan 8.150 nan 0.000 0.458 353 A N 4.261 127.281 122.820 0.333 0.000 3.422 353 A HA 0.642 4.963 4.320 0.002 0.000 0.271 353 A C -3.050 174.696 177.584 0.270 0.000 1.104 353 A CA -0.970 51.224 52.037 0.261 0.000 0.899 353 A CB 0.377 19.526 19.000 0.249 0.000 1.309 353 A HN 0.511 nan 8.150 nan 0.000 0.580 354 P HA 0.456 nan 4.420 nan 0.000 0.268 354 P C -0.723 176.611 177.300 0.056 0.000 1.205 354 P CA 0.365 63.450 63.100 -0.024 0.000 0.771 354 P CB 0.318 31.934 31.700 -0.141 0.000 0.858 355 F N -0.688 119.221 119.950 -0.068 0.000 2.599 355 F HA 0.769 5.297 4.527 0.002 0.000 0.311 355 F C -0.696 175.059 175.800 -0.075 0.000 1.076 355 F CA -1.144 56.824 58.000 -0.053 0.000 0.937 355 F CB 1.649 40.510 39.000 -0.233 0.000 1.282 355 F HN 0.371 nan 8.300 nan 0.000 0.460 356 S N 0.312 116.109 115.700 0.162 0.000 2.546 356 S HA 0.925 5.396 4.470 0.002 0.000 0.274 356 S C -0.652 173.922 174.600 -0.042 0.000 1.121 356 S CA -0.215 58.012 58.200 0.045 0.000 0.887 356 S CB 1.453 64.751 63.200 0.164 0.000 1.094 356 S HN 1.370 nan 8.310 nan 0.000 0.474 357 G N 0.315 109.041 108.800 -0.122 0.000 3.392 357 G HA2 0.760 4.721 3.960 0.002 0.000 0.185 357 G HA3 0.760 4.721 3.960 0.002 0.000 0.185 357 G C -1.213 173.702 174.900 0.025 0.000 1.206 357 G CA -0.541 44.426 45.100 -0.222 0.000 0.776 357 G HN 0.972 nan 8.290 nan 0.000 0.697 358 W N -1.894 119.418 121.300 0.019 0.000 2.992 358 W HA 0.812 5.473 4.660 0.002 0.000 0.342 358 W C -1.611 174.906 176.519 -0.004 0.000 1.176 358 W CA -1.994 55.365 57.345 0.024 0.000 1.118 358 W CB 0.507 30.023 29.460 0.093 0.000 1.457 358 W HN 0.342 nan 8.180 nan 0.000 0.573 359 Y N 2.300 122.794 120.300 0.324 0.000 2.304 359 Y HA 0.310 4.862 4.550 0.002 0.000 0.327 359 Y C 0.774 176.740 175.900 0.110 0.000 1.209 359 Y CA -0.976 57.195 58.100 0.119 0.000 1.299 359 Y CB 1.270 39.710 38.460 -0.032 0.000 1.249 359 Y HN 0.365 nan 8.280 nan 0.000 0.519 360 M N 2.157 121.918 119.600 0.268 0.000 2.264 360 M HA 0.181 4.662 4.480 0.002 0.000 0.352 360 M C 1.026 177.323 176.300 -0.005 0.000 1.173 360 M CA -0.227 55.152 55.300 0.132 0.000 1.075 360 M CB 1.129 33.788 32.600 0.097 0.000 1.621 360 M HN 0.848 nan 8.290 nan 0.000 0.457 361 S N 1.087 116.744 115.700 -0.072 0.000 2.400 361 S HA -0.177 4.294 4.470 0.002 0.000 0.232 361 S C 1.562 176.029 174.600 -0.223 0.000 1.025 361 S CA 1.985 60.065 58.200 -0.200 0.000 0.993 361 S CB -1.296 61.819 63.200 -0.143 0.000 0.808 361 S HN 0.933 nan 8.310 nan 0.000 0.478 362 T N 0.622 115.076 114.554 -0.167 0.000 2.833 362 T HA -0.091 4.260 4.350 0.002 0.000 0.269 362 T C 1.564 176.113 174.700 -0.252 0.000 1.054 362 T CA 1.285 63.242 62.100 -0.237 0.000 1.135 362 T CB -0.636 68.056 68.868 -0.293 0.000 0.869 362 T HN 0.603 nan 8.240 nan 0.000 0.466 363 E N 1.106 121.172 120.200 -0.223 0.000 2.070 363 E HA -0.093 4.258 4.350 0.002 0.000 0.197 363 E C 2.131 178.444 176.600 -0.479 0.000 1.004 363 E CA 1.639 57.891 56.400 -0.247 0.000 0.805 363 E CB -0.396 29.264 29.700 -0.067 0.000 0.744 363 E HN 0.586 nan 8.360 nan 0.000 0.451 364 I N 0.506 120.656 120.570 -0.699 0.000 2.206 364 I HA -0.088 4.083 4.170 0.002 0.000 0.239 364 I C 2.641 178.439 176.117 -0.532 0.000 1.078 364 I CA 1.066 61.816 61.300 -0.917 0.000 1.367 364 I CB -0.579 36.798 38.000 -1.037 0.000 1.078 364 I HN 0.122 nan 8.210 nan 0.000 0.413 365 G N 0.048 108.629 108.800 -0.364 0.000 2.418 365 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 365 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 365 G C 1.632 176.430 174.900 -0.171 0.000 1.158 365 G CA 1.618 46.594 45.100 -0.207 0.000 0.771 365 G HN 0.305 nan 8.290 nan 0.000 0.545 366 T N -0.228 114.200 114.554 -0.209 0.000 3.082 366 T HA 0.115 4.466 4.350 0.002 0.000 0.235 366 T C 2.519 177.119 174.700 -0.166 0.000 0.991 366 T CA 0.240 62.236 62.100 -0.174 0.000 1.220 366 T CB 0.097 68.842 68.868 -0.205 0.000 0.909 366 T HN 0.015 nan 8.240 nan 0.000 0.424 367 R N 1.983 122.363 120.500 -0.200 0.000 2.056 367 R HA 0.148 4.489 4.340 0.002 0.000 0.227 367 R C 2.180 178.373 176.300 -0.179 0.000 1.149 367 R CA 1.027 57.020 56.100 -0.178 0.000 0.937 367 R CB -1.224 28.972 30.300 -0.174 0.000 0.835 367 R HN 0.295 nan 8.270 nan 0.000 0.430 368 N N 1.049 119.595 118.700 -0.257 0.000 2.137 368 N HA -0.122 4.619 4.740 0.002 0.000 0.190 368 N C 1.888 177.336 175.510 -0.103 0.000 1.017 368 N CA 1.162 54.058 53.050 -0.257 0.000 0.859 368 N CB -0.135 37.889 38.487 -0.771 0.000 1.002 368 N HN 0.223 nan 8.380 nan 0.000 0.428 369 L N -1.229 119.902 121.223 -0.153 0.000 2.470 369 L HA 0.132 4.473 4.340 0.002 0.000 0.219 369 L C 1.304 178.207 176.870 0.056 0.000 1.071 369 L CA 0.223 55.060 54.840 -0.006 0.000 0.850 369 L CB 0.387 42.414 42.059 -0.053 0.000 1.040 369 L HN 0.114 nan 8.230 nan 0.000 0.475 370 C N -1.429 117.866 119.300 -0.008 0.000 3.065 370 C HA 0.174 4.635 4.460 0.002 0.000 0.285 370 C C 0.616 175.602 174.990 -0.007 0.000 1.257 370 C CA -0.885 58.139 59.018 0.010 0.000 1.691 370 C CB -0.346 27.387 27.740 -0.012 0.000 2.089 370 C HN 0.282 nan 8.230 nan 0.000 0.630 371 D N 3.259 123.626 120.400 -0.055 0.000 2.493 371 D HA 0.045 4.686 4.640 0.002 0.000 0.240 371 D C -1.131 175.149 176.300 -0.034 0.000 1.142 371 D CA -1.227 52.719 54.000 -0.089 0.000 0.872 371 D CB 0.682 41.298 40.800 -0.307 0.000 1.173 371 D HN 0.220 nan 8.370 nan 0.000 0.467 372 P HA -0.149 nan 4.420 nan 0.000 0.222 372 P C 0.649 178.035 177.300 0.143 0.000 1.147 372 P CA 1.231 64.407 63.100 0.126 0.000 0.790 372 P CB 0.066 31.857 31.700 0.152 0.000 0.780 373 H N -2.653 116.430 119.070 0.023 0.000 2.594 373 H HA 0.344 4.901 4.556 0.002 0.000 0.279 373 H C 1.078 176.416 175.328 0.017 0.000 1.042 373 H CA -0.363 55.695 56.048 0.017 0.000 1.177 373 H CB 0.082 29.853 29.762 0.015 0.000 1.524 373 H HN -0.052 nan 8.280 nan 0.000 0.537 374 R N 0.223 120.582 120.500 -0.235 0.000 2.138 374 R HA 0.154 4.495 4.340 0.002 0.000 0.129 374 R C 1.261 177.524 176.300 -0.061 0.000 1.410 374 R CA -0.541 55.486 56.100 -0.122 0.000 1.523 374 R CB -0.908 29.362 30.300 -0.050 0.000 1.468 374 R HN 0.119 nan 8.270 nan 0.000 0.550 375 Y N 1.491 121.805 120.300 0.023 0.000 2.421 375 Y HA -0.072 4.479 4.550 0.002 0.000 0.292 375 Y C 0.764 176.690 175.900 0.042 0.000 1.136 375 Y CA 1.323 59.455 58.100 0.052 0.000 1.255 375 Y CB -0.160 38.368 38.460 0.113 0.000 0.991 375 Y HN 0.541 nan 8.280 nan 0.000 0.552 376 N N 0.904 119.701 118.700 0.160 0.000 2.714 376 N HA -0.223 4.518 4.740 0.002 0.000 0.253 376 N C 0.416 176.007 175.510 0.135 0.000 1.024 376 N CA 0.375 53.494 53.050 0.116 0.000 0.726 376 N CB -1.058 37.480 38.487 0.085 0.000 0.908 376 N HN 0.622 nan 8.380 nan 0.000 0.542 377 I N -3.230 117.430 120.570 0.149 0.000 3.793 377 I HA 0.027 4.198 4.170 0.002 0.000 0.315 377 I C 1.814 178.018 176.117 0.145 0.000 1.275 377 I CA -0.359 61.024 61.300 0.139 0.000 1.214 377 I CB -0.009 38.072 38.000 0.134 0.000 1.018 377 I HN 0.107 nan 8.210 nan 0.000 0.439 378 L N 1.802 123.126 121.223 0.169 0.000 2.012 378 L HA -0.192 4.149 4.340 0.002 0.000 0.210 378 L C 2.605 179.670 176.870 0.324 0.000 1.073 378 L CA 2.144 57.122 54.840 0.231 0.000 0.748 378 L CB -0.809 41.374 42.059 0.206 0.000 0.891 378 L HN 0.515 nan 8.230 nan 0.000 0.431 379 E N -0.974 119.399 120.200 0.288 0.000 2.031 379 E HA -0.244 4.107 4.350 0.002 0.000 0.193 379 E C 1.801 178.423 176.600 0.038 0.000 0.994 379 E CA 1.454 57.942 56.400 0.147 0.000 0.800 379 E CB -0.061 29.667 29.700 0.045 0.000 0.752 379 E HN 0.449 nan 8.360 nan 0.000 0.447 380 D N 0.201 120.627 120.400 0.044 0.000 2.127 380 D HA -0.194 4.447 4.640 0.002 0.000 0.190 380 D C 2.112 178.405 176.300 -0.012 0.000 1.000 380 D CA 1.744 55.743 54.000 -0.002 0.000 0.839 380 D CB -0.431 40.379 40.800 0.017 0.000 0.955 380 D HN 0.137 nan 8.370 nan 0.000 0.446 381 V N 1.429 121.385 119.914 0.069 0.000 2.324 381 V HA -0.274 3.847 4.120 0.002 0.000 0.250 381 V C 2.526 178.685 176.094 0.109 0.000 1.060 381 V CA 2.032 64.415 62.300 0.138 0.000 1.042 381 V CB -0.830 31.139 31.823 0.243 0.000 0.650 381 V HN 0.221 nan 8.190 nan 0.000 0.450 382 A N -0.581 122.313 122.820 0.124 0.000 1.968 382 A HA -0.102 4.220 4.320 0.002 0.000 0.217 382 A C 2.367 179.924 177.584 -0.045 0.000 1.169 382 A CA 1.689 53.799 52.037 0.123 0.000 0.638 382 A CB -0.521 18.643 19.000 0.273 0.000 0.812 382 A HN 0.338 nan 8.150 nan 0.000 0.446 383 V N -0.705 119.133 119.914 -0.127 0.000 2.343 383 V HA -0.314 3.808 4.120 0.002 0.000 0.247 383 V C 2.594 178.531 176.094 -0.262 0.000 1.051 383 V CA 2.014 64.200 62.300 -0.190 0.000 1.036 383 V CB -1.069 30.643 31.823 -0.186 0.000 0.654 383 V HN 0.707 nan 8.190 nan 0.000 0.451 384 C N -0.289 118.793 119.300 -0.363 0.000 2.411 384 C HA -0.184 4.277 4.460 0.002 0.000 0.279 384 C C 2.614 177.175 174.990 -0.715 0.000 1.288 384 C CA 1.133 59.682 59.018 -0.782 0.000 1.764 384 C CB -1.104 25.823 27.740 -1.354 0.000 1.974 384 C HN 0.536 nan 8.230 nan 0.000 0.498 385 M N -0.228 119.211 119.600 -0.267 0.000 2.561 385 M HA 0.060 4.541 4.480 0.002 0.000 0.238 385 M C 0.525 176.808 176.300 -0.028 0.000 1.131 385 M CA 0.730 56.032 55.300 0.004 0.000 1.046 385 M CB -0.295 32.409 32.600 0.173 0.000 1.532 385 M HN 0.216 nan 8.290 nan 0.000 0.497 386 D N 1.703 122.038 120.400 -0.108 0.000 2.746 386 D HA -0.147 4.494 4.640 0.002 0.000 0.236 386 D C -0.976 175.297 176.300 -0.044 0.000 1.129 386 D CA 0.485 54.431 54.000 -0.089 0.000 0.691 386 D CB -0.985 39.769 40.800 -0.077 0.000 1.077 386 D HN 0.304 nan 8.370 nan 0.000 0.432 387 L N -0.070 121.133 121.223 -0.034 0.000 2.379 387 L HA 0.360 4.701 4.340 0.002 0.000 0.269 387 L C 0.996 177.827 176.870 -0.065 0.000 1.084 387 L CA -0.861 53.984 54.840 0.007 0.000 0.802 387 L CB 0.746 42.867 42.059 0.103 0.000 1.175 387 L HN 0.012 nan 8.230 nan 0.000 0.448 388 D N 0.787 121.173 120.400 -0.023 0.000 2.342 388 D HA 0.009 4.650 4.640 0.002 0.000 0.260 388 D C 0.611 176.794 176.300 -0.195 0.000 1.278 388 D CA 0.314 54.273 54.000 -0.068 0.000 0.910 388 D CB 1.103 41.908 40.800 0.009 0.000 1.079 388 D HN 0.466 nan 8.370 nan 0.000 0.496 389 T N 3.582 117.886 114.554 -0.417 0.000 3.081 389 T HA 0.048 4.399 4.350 0.002 0.000 0.250 389 T C 1.800 176.236 174.700 -0.439 0.000 1.100 389 T CA 0.116 61.672 62.100 -0.907 0.000 1.038 389 T CB 0.265 68.592 68.868 -0.903 0.000 0.962 389 T HN 0.343 nan 8.240 nan 0.000 0.516 390 R N 0.823 121.214 120.500 -0.181 0.000 2.189 390 R HA 0.071 4.412 4.340 0.002 0.000 0.218 390 R C 1.105 177.430 176.300 0.042 0.000 1.074 390 R CA 0.725 56.788 56.100 -0.062 0.000 0.991 390 R CB 0.137 30.412 30.300 -0.041 0.000 0.883 390 R HN 0.169 nan 8.270 nan 0.000 0.457 391 T N -1.954 112.671 114.554 0.118 0.000 2.896 391 T HA 0.138 4.489 4.350 0.002 0.000 0.297 391 T C 1.051 175.943 174.700 0.320 0.000 1.108 391 T CA -0.535 61.672 62.100 0.178 0.000 1.004 391 T CB 1.925 70.856 68.868 0.105 0.000 1.159 391 T HN 0.145 nan 8.240 nan 0.000 0.499 392 T N -0.093 114.587 114.554 0.210 0.000 2.978 392 T HA -0.003 4.348 4.350 0.002 0.000 0.262 392 T C 2.008 176.747 174.700 0.065 0.000 1.063 392 T CA 1.328 63.502 62.100 0.122 0.000 1.140 392 T CB -0.651 68.244 68.868 0.045 0.000 0.886 392 T HN 0.662 nan 8.240 nan 0.000 0.470 393 S N 2.207 117.955 115.700 0.079 0.000 2.555 393 S HA -0.035 4.436 4.470 0.002 0.000 0.230 393 S C 2.088 176.730 174.600 0.069 0.000 0.978 393 S CA 0.685 58.916 58.200 0.053 0.000 0.934 393 S CB -0.783 62.444 63.200 0.044 0.000 0.766 393 S HN 0.734 nan 8.310 nan 0.000 0.533 394 S N 1.638 117.413 115.700 0.125 0.000 2.562 394 S HA 0.233 4.704 4.470 0.002 0.000 0.221 394 S C 0.944 175.619 174.600 0.125 0.000 0.975 394 S CA 0.109 58.390 58.200 0.136 0.000 0.918 394 S CB -0.941 62.368 63.200 0.183 0.000 0.772 394 S HN 0.576 nan 8.310 nan 0.000 0.531 395 L N 0.774 122.036 121.223 0.064 0.000 3.865 395 L HA -0.179 4.163 4.340 0.002 0.000 0.408 395 L C 1.680 178.547 176.870 -0.005 0.000 1.209 395 L CA 0.711 55.530 54.840 -0.035 0.000 0.940 395 L CB -2.478 39.573 42.059 -0.014 0.000 1.971 395 L HN 0.756 nan 8.230 nan 0.000 0.899 396 W N 0.294 121.605 121.300 0.018 0.000 2.342 396 W HA -0.185 4.476 4.660 0.001 0.000 0.297 396 W C 1.681 178.216 176.519 0.027 0.000 1.213 396 W CA 1.470 58.829 57.345 0.022 0.000 1.251 396 W CB -0.718 28.752 29.460 0.017 0.000 1.136 396 W HN 0.315 nan 8.180 nan 0.000 0.526 397 K N 0.997 120.941 120.400 -0.760 0.000 2.057 397 K HA -0.151 4.170 4.320 0.002 0.000 0.206 397 K C 1.498 177.963 176.600 -0.225 0.000 1.050 397 K CA 2.250 58.163 56.287 -0.623 0.000 0.935 397 K CB -0.392 31.593 32.500 -0.858 0.000 0.715 397 K HN 0.074 nan 8.250 nan 0.000 0.439 398 D N 0.847 121.135 120.400 -0.186 0.000 2.144 398 D HA -0.096 4.545 4.640 0.002 0.000 0.200 398 D C 1.681 177.971 176.300 -0.017 0.000 0.978 398 D CA 1.078 55.023 54.000 -0.091 0.000 0.833 398 D CB 0.015 40.768 40.800 -0.078 0.000 0.961 398 D HN 0.109 nan 8.370 nan 0.000 0.470 399 K N 0.492 120.905 120.400 0.022 0.000 2.001 399 K HA 0.022 4.343 4.320 0.002 0.000 0.208 399 K C 2.225 178.887 176.600 0.104 0.000 1.048 399 K CA 1.090 57.422 56.287 0.074 0.000 0.932 399 K CB -0.169 32.394 32.500 0.105 0.000 0.715 399 K HN 0.085 nan 8.250 nan 0.000 0.437 400 A N 1.586 124.492 122.820 0.142 0.000 1.908 400 A HA -0.166 4.155 4.320 0.002 0.000 0.218 400 A C 2.375 180.036 177.584 0.129 0.000 1.181 400 A CA 1.981 54.125 52.037 0.178 0.000 0.627 400 A CB -0.821 18.328 19.000 0.247 0.000 0.818 400 A HN 0.359 nan 8.150 nan 0.000 0.445 401 A N -0.494 122.365 122.820 0.064 0.000 1.892 401 A HA -0.104 4.217 4.320 0.002 0.000 0.218 401 A C 2.252 179.854 177.584 0.029 0.000 1.188 401 A CA 2.091 54.143 52.037 0.026 0.000 0.631 401 A CB -1.127 17.851 19.000 -0.036 0.000 0.822 401 A HN 0.467 nan 8.150 nan 0.000 0.447 402 V N 0.216 120.151 119.914 0.034 0.000 2.287 402 V HA -0.239 3.882 4.120 0.002 0.000 0.248 402 V C 2.601 178.734 176.094 0.066 0.000 1.053 402 V CA 2.221 64.547 62.300 0.044 0.000 1.027 402 V CB -0.779 31.076 31.823 0.054 0.000 0.646 402 V HN 0.519 nan 8.190 nan 0.000 0.447 403 E N 0.045 120.302 120.200 0.096 0.000 2.085 403 E HA -0.170 4.181 4.350 0.002 0.000 0.194 403 E C 2.106 178.756 176.600 0.083 0.000 0.994 403 E CA 1.410 57.885 56.400 0.126 0.000 0.801 403 E CB -0.367 29.379 29.700 0.077 0.000 0.743 403 E HN 0.612 nan 8.360 nan 0.000 0.453 404 I N 1.134 121.774 120.570 0.116 0.000 2.202 404 I HA -0.286 3.885 4.170 0.002 0.000 0.242 404 I C 1.676 177.804 176.117 0.019 0.000 1.091 404 I CA 1.184 62.562 61.300 0.130 0.000 1.368 404 I CB -0.429 37.693 38.000 0.203 0.000 1.058 404 I HN 0.045 nan 8.210 nan 0.000 0.410 405 N N 0.813 119.511 118.700 -0.004 0.000 2.223 405 N HA -0.180 4.561 4.740 0.002 0.000 0.185 405 N C 1.668 177.158 175.510 -0.033 0.000 1.016 405 N CA 0.902 53.930 53.050 -0.037 0.000 0.863 405 N CB -0.211 38.255 38.487 -0.036 0.000 0.983 405 N HN 0.172 nan 8.380 nan 0.000 0.429 406 L N 0.752 121.956 121.223 -0.032 0.000 2.027 406 L HA 0.048 4.390 4.340 0.002 0.000 0.206 406 L C 2.085 178.859 176.870 -0.160 0.000 1.074 406 L CA 1.307 56.095 54.840 -0.086 0.000 0.745 406 L CB -0.929 41.068 42.059 -0.104 0.000 0.898 406 L HN 0.162 nan 8.230 nan 0.000 0.433 407 A N -1.239 121.450 122.820 -0.219 0.000 1.948 407 A HA -0.200 4.121 4.320 0.002 0.000 0.220 407 A C 2.291 179.830 177.584 -0.074 0.000 1.177 407 A CA 2.186 54.031 52.037 -0.319 0.000 0.636 407 A CB -1.106 17.391 19.000 -0.839 0.000 0.815 407 A HN 0.316 nan 8.150 nan 0.000 0.449 408 V N -0.316 119.581 119.914 -0.028 0.000 2.307 408 V HA -0.218 3.903 4.120 0.002 0.000 0.245 408 V C 2.558 178.705 176.094 0.087 0.000 1.045 408 V CA 1.874 64.204 62.300 0.050 0.000 1.024 408 V CB -0.663 31.112 31.823 -0.081 0.000 0.651 408 V HN 0.570 nan 8.190 nan 0.000 0.449 409 L N -0.618 120.608 121.223 0.006 0.000 1.976 409 L HA -0.218 4.123 4.340 0.002 0.000 0.209 409 L C 2.604 179.518 176.870 0.073 0.000 1.071 409 L CA 2.272 57.123 54.840 0.019 0.000 0.746 409 L CB -0.917 41.142 42.059 -0.001 0.000 0.890 409 L HN 0.454 nan 8.230 nan 0.000 0.432 410 H N -0.036 119.003 119.070 -0.051 0.000 2.267 410 H HA -0.229 4.328 4.556 0.002 0.000 0.291 410 H C 2.335 177.657 175.328 -0.010 0.000 1.094 410 H CA 2.325 58.331 56.048 -0.071 0.000 1.227 410 H CB -0.170 29.483 29.762 -0.182 0.000 1.351 410 H HN 0.195 nan 8.280 nan 0.000 0.483 411 S N -0.533 115.144 115.700 -0.038 0.000 2.383 411 S HA -0.132 4.339 4.470 0.002 0.000 0.229 411 S C 1.935 176.506 174.600 -0.049 0.000 1.030 411 S CA 1.301 59.461 58.200 -0.067 0.000 1.002 411 S CB -0.418 62.824 63.200 0.070 0.000 0.829 411 S HN 0.338 nan 8.310 nan 0.000 0.467 412 F N 1.604 121.498 119.950 -0.092 0.000 2.163 412 F HA -0.009 4.519 4.527 0.002 0.000 0.297 412 F C 2.646 178.393 175.800 -0.089 0.000 1.094 412 F CA 0.858 58.826 58.000 -0.054 0.000 1.290 412 F CB -0.625 38.370 39.000 -0.007 0.000 1.017 412 F HN 0.142 nan 8.300 nan 0.000 0.483 413 Q N -0.382 119.453 119.800 0.059 0.000 2.170 413 Q HA -0.191 4.150 4.340 0.002 0.000 0.203 413 Q C 2.157 178.092 176.000 -0.108 0.000 0.976 413 Q CA 1.218 57.003 55.803 -0.031 0.000 0.858 413 Q CB -0.318 28.395 28.738 -0.041 0.000 0.907 413 Q HN 0.362 nan 8.270 nan 0.000 0.433 414 L N -0.509 120.591 121.223 -0.206 0.000 2.109 414 L HA -0.000 4.341 4.340 0.002 0.000 0.207 414 L C 1.673 178.455 176.870 -0.147 0.000 1.086 414 L CA 1.526 56.230 54.840 -0.226 0.000 0.760 414 L CB -0.168 41.671 42.059 -0.367 0.000 0.910 414 L HN 0.093 nan 8.230 nan 0.000 0.437 415 A N -1.608 121.126 122.820 -0.144 0.000 2.307 415 A HA 0.128 4.449 4.320 0.002 0.000 0.218 415 A C 0.551 178.076 177.584 -0.100 0.000 1.228 415 A CA -0.180 51.777 52.037 -0.134 0.000 0.857 415 A CB -0.207 18.676 19.000 -0.195 0.000 0.897 415 A HN 0.315 nan 8.150 nan 0.000 0.495 416 K N -0.758 119.598 120.400 -0.074 0.000 3.162 416 K HA -0.121 4.200 4.320 0.002 0.000 0.268 416 K C -0.767 175.813 176.600 -0.034 0.000 1.062 416 K CA 0.785 57.041 56.287 -0.051 0.000 0.769 416 K CB -2.563 29.905 32.500 -0.053 0.000 1.274 416 K HN 0.314 nan 8.250 nan 0.000 0.478 417 V N 0.807 120.723 119.914 0.004 0.000 2.531 417 V HA 0.205 4.326 4.120 0.002 0.000 0.301 417 V C 0.633 176.838 176.094 0.185 0.000 1.034 417 V CA -0.838 61.505 62.300 0.072 0.000 0.865 417 V CB 2.171 34.012 31.823 0.030 0.000 0.995 417 V HN 0.301 nan 8.190 nan 0.000 0.424 418 T N 5.770 120.370 114.554 0.077 0.000 2.934 418 T HA 0.447 4.799 4.350 0.002 0.000 0.306 418 T C -0.302 174.442 174.700 0.073 0.000 1.042 418 T CA 0.763 62.813 62.100 -0.084 0.000 1.145 418 T CB 0.192 68.852 68.868 -0.347 0.000 0.982 418 T HN 0.573 nan 8.240 nan 0.000 0.544 419 I N 2.749 123.306 120.570 -0.022 0.000 2.828 419 I HA 0.575 4.747 4.170 0.002 0.000 0.295 419 I C -1.602 174.548 176.117 0.054 0.000 1.459 419 I CA -0.749 60.578 61.300 0.044 0.000 1.015 419 I CB 1.913 39.838 38.000 -0.126 0.000 1.345 419 I HN 0.465 nan 8.210 nan 0.000 0.449 420 V N 5.972 125.983 119.914 0.161 0.000 2.656 420 V HA 0.591 4.712 4.120 0.002 0.000 0.307 420 V C -1.094 175.053 176.094 0.089 0.000 1.051 420 V CA -0.232 62.159 62.300 0.151 0.000 0.893 420 V CB 2.115 34.115 31.823 0.296 0.000 0.999 420 V HN 0.917 nan 8.190 nan 0.000 0.426 421 D N 3.696 124.124 120.400 0.048 0.000 2.354 421 D HA 0.193 4.834 4.640 0.002 0.000 0.247 421 D C 1.206 177.501 176.300 -0.010 0.000 1.138 421 D CA 0.018 54.030 54.000 0.020 0.000 0.958 421 D CB 0.475 41.257 40.800 -0.030 0.000 1.144 421 D HN 0.730 nan 8.370 nan 0.000 0.458 422 H N -0.341 118.664 119.070 -0.109 0.000 2.521 422 H HA -0.102 4.455 4.556 0.002 0.000 0.286 422 H C 0.833 176.058 175.328 -0.172 0.000 1.034 422 H CA 1.078 57.031 56.048 -0.160 0.000 1.278 422 H CB -0.443 29.174 29.762 -0.243 0.000 1.386 422 H HN 0.507 nan 8.280 nan 0.000 0.567 423 H N 1.184 120.012 119.070 -0.403 0.000 2.333 423 H HA 0.152 4.709 4.556 0.002 0.000 0.302 423 H C 2.496 177.793 175.328 -0.052 0.000 1.075 423 H CA 1.335 57.264 56.048 -0.198 0.000 1.348 423 H CB -0.264 29.359 29.762 -0.232 0.000 1.393 423 H HN 0.506 nan 8.280 nan 0.000 0.509 424 A N 1.423 124.288 122.820 0.074 0.000 1.902 424 A HA -0.078 4.243 4.320 0.002 0.000 0.217 424 A C 2.691 180.343 177.584 0.113 0.000 1.181 424 A CA 1.735 53.825 52.037 0.088 0.000 0.623 424 A CB -0.812 18.233 19.000 0.076 0.000 0.818 424 A HN 0.425 nan 8.150 nan 0.000 0.443 425 A N -0.149 122.736 122.820 0.109 0.000 1.877 425 A HA -0.130 4.191 4.320 0.002 0.000 0.216 425 A C 2.468 180.147 177.584 0.158 0.000 1.186 425 A CA 2.710 54.830 52.037 0.137 0.000 0.620 425 A CB -1.472 17.597 19.000 0.115 0.000 0.822 425 A HN 0.757 nan 8.150 nan 0.000 0.443 426 T N -2.624 112.009 114.554 0.132 0.000 2.867 426 T HA -0.069 4.282 4.350 0.002 0.000 0.268 426 T C 1.670 176.501 174.700 0.218 0.000 1.057 426 T CA 1.320 63.524 62.100 0.174 0.000 1.136 426 T CB -0.735 68.203 68.868 0.116 0.000 0.874 426 T HN 0.056 nan 8.240 nan 0.000 0.466 427 V N 2.746 122.761 119.914 0.169 0.000 2.407 427 V HA -0.168 3.953 4.120 0.002 0.000 0.248 427 V C 3.180 179.363 176.094 0.149 0.000 1.055 427 V CA 2.052 64.441 62.300 0.148 0.000 1.049 427 V CB -0.873 31.019 31.823 0.114 0.000 0.662 427 V HN 0.811 nan 8.190 nan 0.000 0.455 428 S N -0.594 115.206 115.700 0.167 0.000 2.395 428 S HA -0.134 4.337 4.470 0.002 0.000 0.225 428 S C 1.957 176.678 174.600 0.202 0.000 1.027 428 S CA 0.989 59.285 58.200 0.161 0.000 0.965 428 S CB -0.625 62.671 63.200 0.160 0.000 0.812 428 S HN 0.475 nan 8.310 nan 0.000 0.482 429 F N 2.493 122.505 119.950 0.104 0.000 2.171 429 F HA 0.039 4.567 4.527 0.002 0.000 0.300 429 F C 2.276 178.165 175.800 0.148 0.000 1.090 429 F CA 1.340 59.417 58.000 0.129 0.000 1.293 429 F CB -0.358 38.698 39.000 0.094 0.000 1.013 429 F HN 0.095 nan 8.300 nan 0.000 0.486 430 M N 0.190 119.885 119.600 0.158 0.000 2.144 430 M HA -0.225 4.256 4.480 0.002 0.000 0.260 430 M C 2.150 178.434 176.300 -0.027 0.000 1.067 430 M CA 1.648 56.981 55.300 0.055 0.000 1.095 430 M CB -1.254 31.419 32.600 0.122 0.000 1.365 430 M HN 0.105 nan 8.290 nan 0.000 0.406 431 K N -0.658 119.751 120.400 0.015 0.000 2.228 431 K HA -0.148 4.173 4.320 0.002 0.000 0.202 431 K C 1.869 178.453 176.600 -0.027 0.000 1.051 431 K CA 1.372 57.664 56.287 0.007 0.000 0.960 431 K CB -0.448 32.081 32.500 0.047 0.000 0.743 431 K HN 0.417 nan 8.250 nan 0.000 0.458 432 H N -0.137 118.835 119.070 -0.163 0.000 2.403 432 H HA 0.125 4.682 4.556 0.002 0.000 0.298 432 H C 1.572 176.733 175.328 -0.279 0.000 1.059 432 H CA 1.588 57.519 56.048 -0.196 0.000 1.363 432 H CB -0.047 29.573 29.762 -0.236 0.000 1.410 432 H HN 0.144 nan 8.280 nan 0.000 0.528 433 L N -0.070 120.834 121.223 -0.532 0.000 2.083 433 L HA -0.157 4.184 4.340 0.002 0.000 0.209 433 L C 2.116 178.814 176.870 -0.286 0.000 1.083 433 L CA 1.842 56.401 54.840 -0.467 0.000 0.752 433 L CB -0.344 41.516 42.059 -0.332 0.000 0.899 433 L HN 0.409 nan 8.230 nan 0.000 0.433 434 D N -0.317 119.966 120.400 -0.195 0.000 2.091 434 D HA -0.169 4.472 4.640 0.002 0.000 0.199 434 D C 1.914 178.143 176.300 -0.118 0.000 0.980 434 D CA 1.087 55.016 54.000 -0.118 0.000 0.831 434 D CB 0.133 40.894 40.800 -0.064 0.000 0.987 434 D HN 0.134 nan 8.370 nan 0.000 0.460 435 N N 0.763 119.390 118.700 -0.121 0.000 2.061 435 N HA -0.153 4.588 4.740 0.002 0.000 0.193 435 N C 1.615 177.054 175.510 -0.118 0.000 1.030 435 N CA 0.914 53.916 53.050 -0.079 0.000 0.856 435 N CB -0.366 38.115 38.487 -0.010 0.000 1.023 435 N HN 0.330 nan 8.380 nan 0.000 0.424 436 E N 0.696 120.740 120.200 -0.260 0.000 2.110 436 E HA -0.178 4.173 4.350 0.002 0.000 0.193 436 E C 1.933 178.439 176.600 -0.157 0.000 0.988 436 E CA 0.714 56.958 56.400 -0.260 0.000 0.804 436 E CB -0.174 29.255 29.700 -0.452 0.000 0.745 436 E HN 0.359 nan 8.360 nan 0.000 0.458 437 Q N 1.377 121.092 119.800 -0.142 0.000 2.050 437 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 437 Q C 1.890 177.852 176.000 -0.064 0.000 0.980 437 Q CA 1.695 57.446 55.803 -0.087 0.000 0.840 437 Q CB -0.009 28.684 28.738 -0.076 0.000 0.898 437 Q HN 0.130 nan 8.270 nan 0.000 0.424 438 K N -0.692 119.672 120.400 -0.059 0.000 2.057 438 K HA -0.063 4.258 4.320 0.002 0.000 0.207 438 K C 1.982 178.562 176.600 -0.035 0.000 1.049 438 K CA 1.134 57.397 56.287 -0.040 0.000 0.931 438 K CB -0.181 32.301 32.500 -0.031 0.000 0.714 438 K HN 0.256 nan 8.250 nan 0.000 0.440 439 A N 0.938 123.736 122.820 -0.037 0.000 1.930 439 A HA -0.030 4.291 4.320 0.002 0.000 0.215 439 A C 1.822 179.389 177.584 -0.028 0.000 1.176 439 A CA 1.035 53.061 52.037 -0.018 0.000 0.632 439 A CB 0.097 19.099 19.000 0.004 0.000 0.819 439 A HN 0.141 nan 8.150 nan 0.000 0.445 440 R N -3.180 117.292 120.500 -0.047 0.000 2.555 440 R HA 0.214 4.555 4.340 0.002 0.000 0.312 440 R C 0.863 177.139 176.300 -0.040 0.000 0.938 440 R CA 0.659 56.734 56.100 -0.042 0.000 1.112 440 R CB 0.865 31.130 30.300 -0.057 0.000 1.535 440 R HN 0.736 nan 8.270 nan 0.000 0.525 441 G N 0.844 109.615 108.800 -0.049 0.000 2.136 441 G HA2 -0.192 3.769 3.960 0.002 0.000 0.242 441 G HA3 -0.192 3.769 3.960 0.002 0.000 0.242 441 G C 0.237 175.125 174.900 -0.020 0.000 0.989 441 G CA 0.175 45.245 45.100 -0.051 0.000 0.682 441 G HN 0.740 nan 8.290 nan 0.000 0.522 442 G N -2.352 106.439 108.800 -0.015 0.000 2.343 442 G HA2 0.529 4.490 3.960 0.002 0.000 0.289 442 G HA3 0.529 4.490 3.960 0.002 0.000 0.289 442 G C -0.889 174.014 174.900 0.004 0.000 1.295 442 G CA 0.449 45.565 45.100 0.026 0.000 0.869 442 G HN 1.905 nan 8.290 nan 0.000 0.522 443 C N 1.974 121.303 119.300 0.050 0.000 2.833 443 C HA 0.684 5.145 4.460 0.002 0.000 0.383 443 C C -2.549 172.426 174.990 -0.026 0.000 1.058 443 C CA -1.066 57.931 59.018 -0.036 0.000 1.259 443 C CB 1.182 28.832 27.740 -0.151 0.000 1.726 443 C HN 0.707 nan 8.230 nan 0.000 0.484 444 P HA 0.398 nan 4.420 nan 0.000 0.267 444 P C -0.630 176.578 177.300 -0.153 0.000 1.209 444 P CA 0.626 63.376 63.100 -0.583 0.000 0.763 444 P CB 1.021 32.110 31.700 -1.020 0.000 0.816 445 A N 2.692 125.499 122.820 -0.021 0.000 2.520 445 A HA 0.482 4.803 4.320 0.002 0.000 0.298 445 A C -1.294 176.363 177.584 0.122 0.000 1.051 445 A CA -0.544 51.566 52.037 0.120 0.000 0.690 445 A CB 1.484 20.664 19.000 0.300 0.000 1.281 445 A HN 0.462 nan 8.150 nan 0.000 0.402 446 D N 1.491 121.953 120.400 0.104 0.000 2.414 446 D HA 0.199 4.840 4.640 0.002 0.000 0.232 446 D C 0.459 176.892 176.300 0.222 0.000 1.070 446 D CA -0.464 53.623 54.000 0.146 0.000 0.839 446 D CB 0.770 41.599 40.800 0.050 0.000 1.079 446 D HN 0.589 nan 8.370 nan 0.000 0.521 447 W N 4.172 125.528 121.300 0.092 0.000 2.388 447 W HA -0.058 4.603 4.660 0.002 0.000 0.294 447 W C 1.823 178.392 176.519 0.083 0.000 1.212 447 W CA 1.625 59.011 57.345 0.067 0.000 1.271 447 W CB 0.161 29.636 29.460 0.025 0.000 1.126 447 W HN 0.576 nan 8.180 nan 0.000 0.535 448 A N -1.376 121.693 122.820 0.414 0.000 2.067 448 A HA -0.127 4.194 4.320 0.002 0.000 0.219 448 A C 1.323 178.973 177.584 0.109 0.000 1.158 448 A CA 1.310 53.526 52.037 0.299 0.000 0.661 448 A CB -1.052 18.163 19.000 0.357 0.000 0.801 448 A HN 0.503 nan 8.150 nan 0.000 0.452 449 W N -1.098 120.167 121.300 -0.059 0.000 2.907 449 W HA 0.262 4.923 4.660 0.002 0.000 0.271 449 W C 1.741 178.150 176.519 -0.185 0.000 1.253 449 W CA -0.174 57.118 57.345 -0.087 0.000 1.501 449 W CB 0.118 29.556 29.460 -0.036 0.000 1.047 449 W HN 0.127 nan 8.180 nan 0.000 0.610 450 I N -0.271 120.254 120.570 -0.075 0.000 2.480 450 I HA -0.028 4.143 4.170 0.002 0.000 0.251 450 I C 0.600 176.518 176.117 -0.331 0.000 1.124 450 I CA 0.684 61.820 61.300 -0.273 0.000 1.444 450 I CB -1.309 36.459 38.000 -0.386 0.000 1.098 450 I HN -0.436 nan 8.210 nan 0.000 0.428 451 V N 4.963 124.590 119.914 -0.479 0.000 2.493 451 V HA 0.043 4.164 4.120 0.002 0.000 0.292 451 V C -1.740 174.186 176.094 -0.279 0.000 1.016 451 V CA -0.851 61.171 62.300 -0.464 0.000 1.097 451 V CB -0.256 31.076 31.823 -0.820 0.000 0.947 451 V HN 0.151 nan 8.190 nan 0.000 0.479 452 P HA 0.222 nan 4.420 nan 0.000 0.273 452 P C -2.230 174.942 177.300 -0.214 0.000 1.250 452 P CA -1.580 61.400 63.100 -0.200 0.000 0.793 452 P CB 0.052 31.641 31.700 -0.186 0.000 1.011 453 P HA 0.169 nan 4.420 nan 0.000 0.255 453 P C 0.119 177.302 177.300 -0.194 0.000 1.248 453 P CA 0.496 63.475 63.100 -0.201 0.000 0.807 453 P CB -0.008 31.569 31.700 -0.205 0.000 1.150 454 I N -6.181 114.235 120.570 -0.257 0.000 2.785 454 I HA 0.541 4.713 4.170 0.002 0.000 0.302 454 I C 0.012 176.009 176.117 -0.200 0.000 1.069 454 I CA -1.213 59.956 61.300 -0.219 0.000 1.045 454 I CB 1.821 39.675 38.000 -0.244 0.000 1.236 454 I HN -0.407 nan 8.210 nan 0.000 0.429 455 S N 2.199 117.833 115.700 -0.110 0.000 3.581 455 S HA -0.185 4.286 4.470 0.002 0.000 0.354 455 S C 1.378 175.938 174.600 -0.066 0.000 1.059 455 S CA 0.739 58.911 58.200 -0.048 0.000 1.060 455 S CB -1.614 61.627 63.200 0.068 0.000 0.908 455 S HN 1.259 nan 8.310 nan 0.000 0.475 456 G N 2.091 110.825 108.800 -0.110 0.000 2.529 456 G HA2 -0.306 3.655 3.960 0.002 0.000 0.219 456 G HA3 -0.306 3.655 3.960 0.002 0.000 0.219 456 G C 1.455 176.227 174.900 -0.213 0.000 1.177 456 G CA 1.526 46.575 45.100 -0.085 0.000 0.773 456 G HN 1.242 nan 8.290 nan 0.000 0.573 457 S N -0.293 115.028 115.700 -0.631 0.000 2.527 457 S HA 0.169 4.640 4.470 0.002 0.000 0.222 457 S C 1.857 176.360 174.600 -0.161 0.000 0.985 457 S CA 0.232 57.854 58.200 -0.963 0.000 0.921 457 S CB 0.004 62.315 63.200 -1.481 0.000 0.772 457 S HN 0.029 nan 8.310 nan 0.000 0.529 458 L N 2.997 124.192 121.223 -0.047 0.000 2.622 458 L HA 0.253 4.594 4.340 0.002 0.000 0.233 458 L C 1.192 178.190 176.870 0.213 0.000 1.156 458 L CA 0.588 55.498 54.840 0.116 0.000 0.866 458 L CB -1.404 40.757 42.059 0.169 0.000 0.980 458 L HN 0.636 nan 8.230 nan 0.000 0.448 459 T N -5.038 109.627 114.554 0.186 0.000 2.885 459 T HA 0.446 4.797 4.350 0.002 0.000 0.285 459 T C -1.896 172.976 174.700 0.286 0.000 1.019 459 T CA -1.873 60.361 62.100 0.224 0.000 1.010 459 T CB 2.389 71.342 68.868 0.141 0.000 1.022 459 T HN -0.197 nan 8.240 nan 0.000 0.466 460 P HA -0.043 nan 4.420 nan 0.000 0.221 460 P C 1.839 179.346 177.300 0.344 0.000 1.150 460 P CA 0.833 64.137 63.100 0.340 0.000 0.800 460 P CB -0.376 31.467 31.700 0.237 0.000 0.787 461 V N -3.412 116.652 119.914 0.249 0.000 2.594 461 V HA -0.213 3.908 4.120 0.002 0.000 0.253 461 V C 2.293 178.500 176.094 0.187 0.000 1.069 461 V CA 1.368 63.788 62.300 0.199 0.000 1.082 461 V CB -2.260 29.609 31.823 0.077 0.000 0.680 461 V HN -0.099 nan 8.190 nan 0.000 0.469 462 F N 1.652 121.594 119.950 -0.013 0.000 2.216 462 F HA -0.112 4.416 4.527 0.001 0.000 0.300 462 F C 2.292 178.188 175.800 0.161 0.000 1.085 462 F CA 1.979 59.980 58.000 0.001 0.000 1.326 462 F CB -0.232 38.632 39.000 -0.226 0.000 1.027 462 F HN 0.298 nan 8.300 nan 0.000 0.497 463 H N -0.908 118.482 119.070 0.533 0.000 2.517 463 H HA 0.160 4.717 4.556 0.002 0.000 0.282 463 H C 0.092 175.661 175.328 0.402 0.000 1.023 463 H CA 0.089 56.404 56.048 0.446 0.000 1.169 463 H CB -0.041 29.972 29.762 0.418 0.000 1.454 463 H HN 0.234 nan 8.280 nan 0.000 0.556 464 Q N 1.927 122.005 119.800 0.464 0.000 2.368 464 Q HA 0.179 4.520 4.340 0.002 0.000 0.263 464 Q C -0.547 175.689 176.000 0.393 0.000 1.009 464 Q CA -0.451 55.583 55.803 0.385 0.000 0.818 464 Q CB 0.804 29.738 28.738 0.326 0.000 1.239 464 Q HN 0.223 nan 8.270 nan 0.000 0.464 465 E N 3.129 123.508 120.200 0.299 0.000 2.418 465 E HA 0.248 4.599 4.350 0.002 0.000 0.261 465 E C -0.508 176.229 176.600 0.229 0.000 1.070 465 E CA 0.379 56.906 56.400 0.211 0.000 0.931 465 E CB 0.752 30.559 29.700 0.178 0.000 0.954 465 E HN 0.598 nan 8.360 nan 0.000 0.439 466 M N 1.428 121.158 119.600 0.217 0.000 2.371 466 M HA 0.288 4.769 4.480 0.002 0.000 0.287 466 M C -1.417 175.001 176.300 0.197 0.000 1.149 466 M CA -0.795 54.651 55.300 0.243 0.000 0.929 466 M CB 2.421 35.230 32.600 0.349 0.000 1.683 466 M HN 0.151 nan 8.290 nan 0.000 0.470 467 V N 2.357 122.399 119.914 0.213 0.000 2.398 467 V HA 0.476 4.597 4.120 0.002 0.000 0.286 467 V C -0.522 175.739 176.094 0.279 0.000 1.026 467 V CA -0.702 61.754 62.300 0.259 0.000 0.868 467 V CB 1.603 33.616 31.823 0.317 0.000 0.982 467 V HN 0.783 nan 8.190 nan 0.000 0.443 468 N N 3.932 122.783 118.700 0.252 0.000 2.372 468 N HA 0.683 5.424 4.740 0.002 0.000 0.291 468 N C -1.141 174.516 175.510 0.245 0.000 1.024 468 N CA -0.359 52.764 53.050 0.122 0.000 0.873 468 N CB 1.458 39.999 38.487 0.089 0.000 1.206 468 N HN 0.648 nan 8.380 nan 0.000 0.486 469 Y N 0.049 120.373 120.300 0.040 0.000 2.779 469 Y HA 0.532 5.083 4.550 0.002 0.000 0.340 469 Y C -1.277 174.632 175.900 0.016 0.000 1.252 469 Y CA -1.224 56.894 58.100 0.029 0.000 1.072 469 Y CB 0.743 39.224 38.460 0.034 0.000 1.343 469 Y HN 0.208 nan 8.280 nan 0.000 0.450 470 I N 3.407 124.081 120.570 0.173 0.000 2.354 470 I HA 0.395 4.566 4.170 0.002 0.000 0.286 470 I C -0.799 175.382 176.117 0.107 0.000 1.007 470 I CA -0.495 60.843 61.300 0.064 0.000 1.167 470 I CB 0.970 38.996 38.000 0.044 0.000 1.320 470 I HN 0.378 nan 8.210 nan 0.000 0.458 471 L N 4.480 125.731 121.223 0.048 0.000 2.360 471 L HA 0.520 4.861 4.340 0.002 0.000 0.271 471 L C 0.291 177.164 176.870 0.005 0.000 1.057 471 L CA -0.436 54.437 54.840 0.054 0.000 0.803 471 L CB 1.801 43.882 42.059 0.036 0.000 1.207 471 L HN 0.517 nan 8.230 nan 0.000 0.445 472 S N 1.593 117.309 115.700 0.026 0.000 2.500 472 S HA 0.581 5.052 4.470 0.002 0.000 0.301 472 S C -2.513 172.116 174.600 0.049 0.000 1.092 472 S CA -1.435 56.771 58.200 0.011 0.000 1.030 472 S CB 1.731 64.951 63.200 0.035 0.000 1.031 472 S HN 0.250 nan 8.310 nan 0.000 0.483 473 P HA 0.377 nan 4.420 nan 0.000 0.267 473 P C -1.383 175.805 177.300 -0.187 0.000 1.200 473 P CA -0.048 62.983 63.100 -0.115 0.000 0.772 473 P CB 0.576 32.185 31.700 -0.152 0.000 0.855 474 A N 2.117 124.781 122.820 -0.260 0.000 2.572 474 A HA 0.677 4.998 4.320 0.002 0.000 0.295 474 A C -1.391 175.955 177.584 -0.396 0.000 1.072 474 A CA -0.521 51.364 52.037 -0.254 0.000 0.691 474 A CB 0.775 19.701 19.000 -0.124 0.000 1.291 474 A HN 0.306 nan 8.150 nan 0.000 0.404 475 F N 1.300 121.159 119.950 -0.150 0.000 2.404 475 F HA 0.623 5.151 4.527 0.002 0.000 0.345 475 F C 1.133 176.812 175.800 -0.202 0.000 1.110 475 F CA 0.288 58.191 58.000 -0.162 0.000 1.130 475 F CB 1.369 40.240 39.000 -0.215 0.000 1.129 475 F HN 0.537 nan 8.300 nan 0.000 0.500 476 R N 1.444 121.942 120.500 -0.003 0.000 2.892 476 R HA 0.501 4.842 4.340 0.002 0.000 0.265 476 R C -1.434 174.783 176.300 -0.138 0.000 1.025 476 R CA -1.232 54.802 56.100 -0.110 0.000 0.982 476 R CB 1.448 31.735 30.300 -0.023 0.000 1.185 476 R HN 0.419 nan 8.270 nan 0.000 0.484 477 Y N 1.049 121.373 120.300 0.041 0.000 2.301 477 Y HA 0.159 4.710 4.550 0.002 0.000 0.328 477 Y C 0.677 176.579 175.900 0.003 0.000 1.242 477 Y CA -0.155 57.959 58.100 0.023 0.000 1.323 477 Y CB 0.806 39.266 38.460 -0.001 0.000 1.266 477 Y HN 0.427 nan 8.280 nan 0.000 0.527 478 Q N 0.929 120.826 119.800 0.161 0.000 2.495 478 Q HA 0.677 5.018 4.340 0.002 0.000 0.287 478 Q C -2.948 173.033 176.000 -0.032 0.000 1.078 478 Q CA -2.369 53.462 55.803 0.047 0.000 0.793 478 Q CB 1.466 30.219 28.738 0.026 0.000 1.459 478 Q HN 0.318 nan 8.270 nan 0.000 0.422 479 P HA 0.121 nan 4.420 nan 0.000 0.271 479 P C -0.978 176.132 177.300 -0.316 0.000 1.233 479 P CA -0.149 62.837 63.100 -0.190 0.000 0.789 479 P CB 0.343 31.939 31.700 -0.174 0.000 0.951 480 D N 1.462 121.546 120.400 -0.528 0.000 2.345 480 D HA 0.065 4.706 4.640 0.002 0.000 0.247 480 D C -1.314 174.470 176.300 -0.859 0.000 1.108 480 D CA -1.197 52.254 54.000 -0.915 0.000 0.894 480 D CB 0.456 40.255 40.800 -1.668 0.000 1.203 480 D HN 0.233 nan 8.370 nan 0.000 0.430 481 P HA -0.001 nan 4.420 nan 0.000 0.239 481 P C -0.106 176.930 177.300 -0.440 0.000 1.184 481 P CA 0.487 63.254 63.100 -0.554 0.000 0.760 481 P CB -0.056 31.266 31.700 -0.629 0.000 0.884 482 W N 0.000 120.964 121.300 -0.561 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.154 57.345 -0.319 0.000 1.226 482 W CB 0.000 29.240 29.460 -0.367 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535