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 2x9t_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 2.607 123.816 121.223 -0.023 0.000 1.435 2 L HA -0.229 4.111 4.340 -0.000 0.000 0.394 2 L C 1.236 178.088 176.870 -0.031 0.000 1.004 2 L CA 0.976 55.799 54.840 -0.028 0.000 1.225 2 L CB -0.439 41.600 42.059 -0.034 0.000 0.571 2 L HN 0.738 nan 8.230 nan 0.000 0.324 3 T N -1.970 112.565 114.554 -0.031 0.000 2.939 3 T HA 0.028 4.377 4.350 -0.000 0.000 0.254 3 T C 0.387 175.063 174.700 -0.039 0.000 1.041 3 T CA 0.910 62.990 62.100 -0.033 0.000 1.142 3 T CB 0.240 69.090 68.868 -0.030 0.000 0.874 3 T HN 0.618 nan 8.240 nan 0.000 0.452 4 D N 1.642 122.019 120.400 -0.039 0.000 2.473 4 D HA 0.435 5.074 4.640 -0.000 0.000 0.253 4 D C -2.210 174.067 176.300 -0.037 0.000 1.233 4 D CA -2.407 51.568 54.000 -0.042 0.000 0.908 4 D CB 2.105 42.881 40.800 -0.040 0.000 1.170 4 D HN -0.138 nan 8.370 nan 0.000 0.558 5 P HA -0.104 nan 4.420 nan 0.000 0.213 5 P C 1.405 178.692 177.300 -0.021 0.000 1.170 5 P CA 0.584 63.663 63.100 -0.034 0.000 0.898 5 P CB 0.251 31.931 31.700 -0.032 0.000 0.787 6 I N 0.459 121.036 120.570 0.011 0.000 2.074 6 I HA -0.323 3.847 4.170 -0.000 0.000 0.238 6 I C 2.412 178.518 176.117 -0.018 0.000 1.037 6 I CA 2.183 63.501 61.300 0.029 0.000 1.301 6 I CB -1.744 36.314 38.000 0.097 0.000 1.016 6 I HN -0.109 nan 8.210 nan 0.000 0.400 7 A N -0.434 122.370 122.820 -0.027 0.000 1.986 7 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 7 A C 2.031 179.583 177.584 -0.053 0.000 1.171 7 A CA 2.426 54.435 52.037 -0.047 0.000 0.640 7 A CB -1.072 17.901 19.000 -0.045 0.000 0.811 7 A HN 0.581 nan 8.150 nan 0.000 0.451 8 D N -0.935 119.438 120.400 -0.045 0.000 2.077 8 D HA -0.198 4.441 4.640 -0.000 0.000 0.196 8 D C 1.995 178.262 176.300 -0.055 0.000 0.986 8 D CA 1.752 55.724 54.000 -0.047 0.000 0.829 8 D CB -0.292 40.483 40.800 -0.042 0.000 0.983 8 D HN 0.418 nan 8.370 nan 0.000 0.453 9 M N -0.051 119.514 119.600 -0.057 0.000 2.110 9 M HA -0.236 4.243 4.480 -0.000 0.000 0.257 9 M C 2.070 178.321 176.300 -0.082 0.000 1.071 9 M CA 1.662 56.921 55.300 -0.068 0.000 1.096 9 M CB -0.315 32.240 32.600 -0.075 0.000 1.300 9 M HN 0.164 nan 8.290 nan 0.000 0.411 10 L N -0.441 120.728 121.223 -0.091 0.000 2.043 10 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 10 L C 2.354 179.152 176.870 -0.120 0.000 1.075 10 L CA 1.994 56.762 54.840 -0.120 0.000 0.752 10 L CB -1.282 40.699 42.059 -0.130 0.000 0.891 10 L HN 0.438 nan 8.230 nan 0.000 0.432 11 T N -1.003 113.494 114.554 -0.095 0.000 2.812 11 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 11 T C 2.007 176.662 174.700 -0.075 0.000 1.042 11 T CA 0.951 62.999 62.100 -0.086 0.000 1.140 11 T CB -0.128 68.700 68.868 -0.067 0.000 0.870 11 T HN 0.296 nan 8.240 nan 0.000 0.445 12 R N 0.633 121.096 120.500 -0.062 0.000 2.091 12 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 12 R C 2.339 178.605 176.300 -0.056 0.000 1.136 12 R CA 1.112 57.184 56.100 -0.047 0.000 0.959 12 R CB -0.480 29.800 30.300 -0.033 0.000 0.856 12 R HN 0.297 nan 8.270 nan 0.000 0.437 13 I N 0.819 121.344 120.570 -0.075 0.000 2.208 13 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 13 I C 2.531 178.586 176.117 -0.103 0.000 1.097 13 I CA 1.436 62.683 61.300 -0.087 0.000 1.363 13 I CB -0.980 36.953 38.000 -0.111 0.000 1.051 13 I HN 0.231 nan 8.210 nan 0.000 0.413 14 R N 1.107 121.537 120.500 -0.117 0.000 2.062 14 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 14 R C 1.992 178.234 176.300 -0.098 0.000 1.136 14 R CA 1.558 57.583 56.100 -0.125 0.000 0.948 14 R CB -0.056 30.164 30.300 -0.133 0.000 0.845 14 R HN 0.391 nan 8.270 nan 0.000 0.430 15 N N 0.520 119.174 118.700 -0.077 0.000 2.309 15 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 15 N C 1.518 176.997 175.510 -0.052 0.000 1.018 15 N CA 1.218 54.231 53.050 -0.061 0.000 0.876 15 N CB -0.174 38.286 38.487 -0.046 0.000 0.972 15 N HN 0.297 nan 8.380 nan 0.000 0.434 16 A N 1.064 123.859 122.820 -0.041 0.000 1.840 16 A HA -0.118 4.201 4.320 -0.000 0.000 0.214 16 A C 2.354 179.947 177.584 0.016 0.000 1.198 16 A CA 2.208 54.241 52.037 -0.006 0.000 0.608 16 A CB -1.312 17.691 19.000 0.005 0.000 0.839 16 A HN 0.453 nan 8.150 nan 0.000 0.443 17 T N -2.789 111.761 114.554 -0.006 0.000 2.996 17 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 17 T C 1.741 176.369 174.700 -0.121 0.000 1.126 17 T CA 1.464 63.584 62.100 0.034 0.000 1.103 17 T CB -0.300 68.484 68.868 -0.140 0.000 0.870 17 T HN 0.263 nan 8.240 nan 0.000 0.528 18 R N 1.147 121.540 120.500 -0.179 0.000 2.148 18 R HA 0.137 4.477 4.340 -0.000 0.000 0.223 18 R C 2.392 178.447 176.300 -0.409 0.000 1.088 18 R CA 1.019 56.946 56.100 -0.289 0.000 0.985 18 R CB -0.655 29.550 30.300 -0.158 0.000 0.880 18 R HN 0.613 nan 8.270 nan 0.000 0.451 19 V N -3.906 115.865 119.914 -0.237 0.000 3.621 19 V HA 0.211 4.331 4.120 -0.000 0.000 0.285 19 V C -0.574 175.513 176.094 -0.013 0.000 1.346 19 V CA -0.634 61.589 62.300 -0.129 0.000 1.104 19 V CB -0.895 30.912 31.823 -0.027 0.000 0.913 19 V HN 0.338 nan 8.190 nan 0.000 0.432 20 Y N -0.544 119.813 120.300 0.095 0.000 3.018 20 Y HA -0.195 4.355 4.550 -0.000 0.000 0.181 20 Y C 0.649 176.503 175.900 -0.077 0.000 1.542 20 Y CA 1.060 59.126 58.100 -0.057 0.000 0.975 20 Y CB -1.848 36.448 38.460 -0.273 0.000 1.379 20 Y HN 0.573 nan 8.280 nan 0.000 0.423 21 K N 1.140 121.672 120.400 0.220 0.000 2.130 21 K HA 0.220 4.540 4.320 -0.000 0.000 0.268 21 K C 1.293 178.020 176.600 0.212 0.000 0.983 21 K CA -0.191 56.188 56.287 0.152 0.000 0.893 21 K CB 0.984 33.550 32.500 0.110 0.000 1.066 21 K HN 0.484 nan 8.250 nan 0.000 0.450 22 E N 1.813 122.101 120.200 0.147 0.000 2.045 22 E HA -0.263 4.087 4.350 -0.000 0.000 0.212 22 E C 0.248 176.999 176.600 0.250 0.000 1.039 22 E CA 2.223 58.738 56.400 0.192 0.000 0.860 22 E CB 0.082 29.877 29.700 0.158 0.000 0.776 22 E HN 0.663 nan 8.360 nan 0.000 0.467 23 S N -2.247 113.551 115.700 0.163 0.000 3.132 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.322 23 S C -0.391 174.217 174.600 0.013 0.000 1.124 23 S CA -0.073 58.159 58.200 0.052 0.000 0.906 23 S CB 2.088 65.209 63.200 -0.131 0.000 1.349 23 S HN 0.282 nan 8.310 nan 0.000 0.686 24 T N -0.160 114.360 114.554 -0.057 0.000 3.094 24 T HA 0.401 4.751 4.350 -0.000 0.000 0.373 24 T C -2.462 172.213 174.700 -0.041 0.000 1.806 24 T CA -0.500 61.583 62.100 -0.028 0.000 1.107 24 T CB 0.905 69.769 68.868 -0.007 0.000 1.632 24 T HN 0.709 nan 8.240 nan 0.000 0.488 25 D N 0.719 121.123 120.400 0.006 0.000 2.487 25 D HA 0.752 5.391 4.640 -0.000 0.000 0.262 25 D C -0.487 175.875 176.300 0.103 0.000 1.130 25 D CA -0.146 53.897 54.000 0.072 0.000 1.038 25 D CB 1.732 42.616 40.800 0.140 0.000 1.142 25 D HN 0.584 nan 8.370 nan 0.000 0.575 26 V N 0.068 120.070 119.914 0.146 0.000 2.914 26 V HA 0.235 4.355 4.120 -0.000 0.000 0.259 26 V C -2.918 173.057 176.094 -0.199 0.000 1.631 26 V CA -1.485 60.814 62.300 -0.002 0.000 0.886 26 V CB 1.597 33.390 31.823 -0.050 0.000 1.173 26 V HN 0.327 nan 8.190 nan 0.000 0.476 27 P HA 0.001 nan 4.420 nan 0.000 0.267 27 P C 0.122 177.208 177.300 -0.356 0.000 1.145 27 P CA 1.524 64.169 63.100 -0.759 0.000 0.753 27 P CB 0.309 31.671 31.700 -0.565 0.000 0.748 28 A N 3.024 125.670 122.820 -0.289 0.000 2.445 28 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 28 A C 0.443 177.962 177.584 -0.108 0.000 1.075 28 A CA 0.699 52.650 52.037 -0.143 0.000 0.777 28 A CB 0.013 18.968 19.000 -0.076 0.000 1.013 28 A HN 0.465 nan 8.150 nan 0.000 0.493 29 S N 0.407 116.063 115.700 -0.074 0.000 2.582 29 S HA 0.257 4.727 4.470 -0.000 0.000 0.296 29 S C 0.579 175.177 174.600 -0.003 0.000 1.118 29 S CA -0.451 57.735 58.200 -0.025 0.000 0.947 29 S CB 0.755 63.954 63.200 -0.002 0.000 1.131 29 S HN 0.853 nan 8.310 nan 0.000 0.453 30 R N 2.368 122.883 120.500 0.024 0.000 2.185 30 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 30 R C 1.526 177.861 176.300 0.058 0.000 1.159 30 R CA 2.262 58.382 56.100 0.033 0.000 0.988 30 R CB -0.290 30.040 30.300 0.050 0.000 0.871 30 R HN 0.704 nan 8.270 nan 0.000 0.458 31 F N 0.884 120.800 119.950 -0.056 0.000 2.118 31 F HA -0.016 4.511 4.527 -0.000 0.000 0.293 31 F C 1.932 177.686 175.800 -0.078 0.000 1.102 31 F CA 1.279 59.247 58.000 -0.053 0.000 1.247 31 F CB -0.065 38.908 39.000 -0.045 0.000 1.017 31 F HN -0.168 nan 8.300 nan 0.000 0.475 32 K N 0.271 120.683 120.400 0.021 0.000 2.034 32 K HA -0.296 4.024 4.320 -0.000 0.000 0.214 32 K C 2.124 178.571 176.600 -0.255 0.000 1.051 32 K CA 2.193 58.411 56.287 -0.115 0.000 0.931 32 K CB -0.480 31.972 32.500 -0.080 0.000 0.715 32 K HN 0.385 nan 8.250 nan 0.000 0.446 33 E N 0.763 120.807 120.200 -0.261 0.000 2.033 33 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 33 E C 1.977 178.386 176.600 -0.319 0.000 1.011 33 E CA 1.310 57.466 56.400 -0.406 0.000 0.815 33 E CB 0.131 29.655 29.700 -0.293 0.000 0.755 33 E HN 0.173 nan 8.360 nan 0.000 0.451 34 E N 0.304 120.371 120.200 -0.222 0.000 2.187 34 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 34 E C 2.056 178.519 176.600 -0.228 0.000 1.004 34 E CA 0.780 57.069 56.400 -0.184 0.000 0.813 34 E CB -0.142 29.441 29.700 -0.194 0.000 0.736 34 E HN 0.406 nan 8.360 nan 0.000 0.468 35 I N 0.525 120.894 120.570 -0.336 0.000 2.193 35 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 35 I C 2.581 178.608 176.117 -0.150 0.000 1.084 35 I CA 0.762 61.891 61.300 -0.285 0.000 1.365 35 I CB -1.243 36.557 38.000 -0.334 0.000 1.064 35 I HN 0.106 nan 8.210 nan 0.000 0.410 36 L N 0.249 121.374 121.223 -0.164 0.000 2.043 36 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 36 L C 2.764 179.688 176.870 0.090 0.000 1.075 36 L CA 1.340 56.142 54.840 -0.064 0.000 0.752 36 L CB -0.728 41.205 42.059 -0.210 0.000 0.891 36 L HN 0.249 nan 8.230 nan 0.000 0.432 37 R N 0.480 121.043 120.500 0.105 0.000 2.153 37 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 37 R C 2.151 178.515 176.300 0.107 0.000 1.158 37 R CA 1.857 58.064 56.100 0.178 0.000 0.975 37 R CB -0.317 30.048 30.300 0.108 0.000 0.871 37 R HN 0.418 nan 8.270 nan 0.000 0.450 38 I N 0.154 120.762 120.570 0.063 0.000 2.400 38 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 38 I C 1.821 178.017 176.117 0.131 0.000 1.109 38 I CA 0.320 61.664 61.300 0.073 0.000 1.425 38 I CB -0.170 37.854 38.000 0.041 0.000 1.094 38 I HN 0.140 nan 8.210 nan 0.000 0.425 39 L N 0.858 122.160 121.223 0.132 0.000 2.261 39 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 39 L C 2.544 179.549 176.870 0.226 0.000 1.114 39 L CA 1.817 56.789 54.840 0.221 0.000 0.777 39 L CB -1.809 40.319 42.059 0.115 0.000 0.910 39 L HN 0.268 nan 8.230 nan 0.000 0.440 40 A N -0.407 122.507 122.820 0.158 0.000 1.884 40 A HA -0.089 4.230 4.320 -0.000 0.000 0.212 40 A C 2.303 179.926 177.584 0.064 0.000 1.265 40 A CA 0.326 52.432 52.037 0.114 0.000 0.626 40 A CB -0.476 18.594 19.000 0.116 0.000 0.943 40 A HN 0.213 nan 8.150 nan 0.000 0.466 41 R N -0.353 120.185 120.500 0.063 0.000 2.438 41 R HA -0.124 4.216 4.340 -0.000 0.000 0.227 41 R C 0.502 176.813 176.300 0.018 0.000 1.153 41 R CA 1.157 57.278 56.100 0.035 0.000 1.059 41 R CB 0.048 30.374 30.300 0.043 0.000 0.831 41 R HN 0.418 nan 8.270 nan 0.000 0.487 42 E N -1.778 118.430 120.200 0.014 0.000 2.606 42 E HA 0.104 4.454 4.350 -0.000 0.000 0.224 42 E C 0.535 176.973 176.600 -0.271 0.000 0.930 42 E CA 0.668 57.021 56.400 -0.080 0.000 1.125 42 E CB 1.395 31.124 29.700 0.048 0.000 1.123 42 E HN 0.384 nan 8.360 nan 0.000 0.522 43 G N 1.546 110.257 108.800 -0.149 0.000 2.182 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 43 G C 0.413 175.183 174.900 -0.218 0.000 1.042 43 G CA 0.429 45.429 45.100 -0.167 0.000 0.775 43 G HN 0.218 nan 8.290 nan 0.000 0.501 44 F N -0.029 119.935 119.950 0.023 0.000 2.582 44 F HA 0.396 4.922 4.527 -0.000 0.000 0.290 44 F C 1.610 177.400 175.800 -0.017 0.000 1.115 44 F CA 0.575 58.577 58.000 0.003 0.000 1.445 44 F CB 0.391 39.390 39.000 -0.003 0.000 1.126 44 F HN 0.418 nan 8.300 nan 0.000 0.574 45 I N -3.351 117.330 120.570 0.184 0.000 2.533 45 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 45 I C 0.663 176.857 176.117 0.128 0.000 1.056 45 I CA -0.889 60.490 61.300 0.132 0.000 1.057 45 I CB 2.184 40.264 38.000 0.134 0.000 1.240 45 I HN -0.186 nan 8.210 nan 0.000 0.423 46 K N 3.649 124.132 120.400 0.138 0.000 2.127 46 K HA 0.073 4.393 4.320 -0.000 0.000 0.208 46 K C 0.890 177.569 176.600 0.132 0.000 1.047 46 K CA 1.617 57.978 56.287 0.124 0.000 0.927 46 K CB -0.174 32.411 32.500 0.142 0.000 0.716 46 K HN 1.024 nan 8.250 nan 0.000 0.450 47 G N -1.093 107.835 108.800 0.213 0.000 2.327 47 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 47 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 47 G C -2.096 172.990 174.900 0.311 0.000 1.290 47 G CA -0.558 44.659 45.100 0.195 0.000 0.857 47 G HN 0.170 nan 8.290 nan 0.000 0.520 48 Y N -0.792 119.615 120.300 0.178 0.000 2.625 48 Y HA 0.850 5.400 4.550 -0.000 0.000 0.338 48 Y C -0.922 175.058 175.900 0.133 0.000 1.123 48 Y CA -0.975 57.180 58.100 0.091 0.000 1.046 48 Y CB 1.531 39.998 38.460 0.011 0.000 1.299 48 Y HN 1.055 nan 8.280 nan 0.000 0.464 49 E N 0.602 121.013 120.200 0.351 0.000 2.352 49 E HA 0.438 4.788 4.350 -0.000 0.000 0.280 49 E C -1.587 175.174 176.600 0.268 0.000 0.930 49 E CA -1.236 55.311 56.400 0.246 0.000 0.765 49 E CB 1.738 31.557 29.700 0.198 0.000 1.219 49 E HN 0.691 nan 8.360 nan 0.000 0.434 50 R N 2.070 122.710 120.500 0.234 0.000 3.491 50 R HA 0.062 4.402 4.340 -0.000 0.000 0.186 50 R C 0.866 177.241 176.300 0.125 0.000 1.737 50 R CA 0.177 56.377 56.100 0.167 0.000 1.218 50 R CB -0.843 29.540 30.300 0.138 0.000 1.301 50 R HN 0.511 nan 8.270 nan 0.000 0.703 51 V N -1.555 118.433 119.914 0.123 0.000 3.751 51 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 51 V C 0.191 176.343 176.094 0.097 0.000 1.010 51 V CA -0.318 62.041 62.300 0.098 0.000 1.015 51 V CB 1.238 33.109 31.823 0.081 0.000 1.240 51 V HN 0.460 nan 8.190 nan 0.000 0.438 52 D N -2.141 118.300 120.400 0.068 0.000 2.602 52 D HA 0.695 5.335 4.640 -0.000 0.000 0.236 52 D C -1.731 174.567 176.300 -0.002 0.000 1.209 52 D CA -0.314 53.725 54.000 0.065 0.000 0.831 52 D CB 2.378 43.211 40.800 0.055 0.000 1.478 52 D HN 0.640 nan 8.370 nan 0.000 0.438 53 V N 2.874 122.773 119.914 -0.024 0.000 2.653 53 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 53 V C -0.764 175.292 176.094 -0.063 0.000 1.097 53 V CA -0.826 61.400 62.300 -0.123 0.000 0.908 53 V CB 1.854 33.449 31.823 -0.382 0.000 1.024 53 V HN 0.877 nan 8.190 nan 0.000 0.435 54 D N 3.924 124.300 120.400 -0.040 0.000 2.792 54 D HA -0.248 4.392 4.640 -0.000 0.000 0.231 54 D C 1.344 177.655 176.300 0.018 0.000 1.160 54 D CA 1.793 55.786 54.000 -0.012 0.000 0.697 54 D CB -0.755 40.032 40.800 -0.021 0.000 1.070 54 D HN 1.525 nan 8.370 nan 0.000 0.426 55 G N -0.224 108.594 108.800 0.029 0.000 2.299 55 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.237 55 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.237 55 G C 0.276 175.222 174.900 0.076 0.000 1.027 55 G CA 0.484 45.611 45.100 0.044 0.000 0.619 55 G HN 0.435 nan 8.290 nan 0.000 0.513 56 K N 2.850 123.318 120.400 0.114 0.000 2.349 56 K HA 0.387 4.707 4.320 -0.000 0.000 0.289 56 K C -2.427 174.361 176.600 0.312 0.000 1.064 56 K CA -1.275 55.138 56.287 0.209 0.000 0.947 56 K CB 1.353 34.056 32.500 0.339 0.000 1.007 56 K HN 0.218 nan 8.250 nan 0.000 0.478 57 P HA -0.018 nan 4.420 nan 0.000 0.269 57 P C -1.194 176.207 177.300 0.168 0.000 1.252 57 P CA 0.303 63.504 63.100 0.167 0.000 0.780 57 P CB 0.310 32.050 31.700 0.066 0.000 0.829 58 Y N 2.389 122.687 120.300 -0.003 0.000 2.730 58 Y HA 0.567 5.117 4.550 -0.000 0.000 0.325 58 Y C 0.630 176.520 175.900 -0.017 0.000 1.132 58 Y CA -1.148 56.943 58.100 -0.015 0.000 1.206 58 Y CB 1.202 39.651 38.460 -0.018 0.000 1.390 58 Y HN 0.138 nan 8.280 nan 0.000 0.555 59 L N 1.432 122.729 121.223 0.123 0.000 2.409 59 L HA 0.554 4.893 4.340 -0.000 0.000 0.272 59 L C -0.783 176.098 176.870 0.018 0.000 0.980 59 L CA -0.739 54.125 54.840 0.040 0.000 0.826 59 L CB 2.199 44.210 42.059 -0.080 0.000 1.268 59 L HN 0.405 nan 8.230 nan 0.000 0.407 60 R N 1.898 122.389 120.500 -0.015 0.000 2.207 60 R HA 0.564 4.904 4.340 -0.000 0.000 0.334 60 R C -1.048 175.058 176.300 -0.324 0.000 1.013 60 R CA -0.383 55.605 56.100 -0.186 0.000 0.858 60 R CB 1.524 31.672 30.300 -0.253 0.000 1.094 60 R HN 0.360 nan 8.270 nan 0.000 0.457 61 V N 5.990 125.734 119.914 -0.282 0.000 2.347 61 V HA 0.227 4.347 4.120 -0.000 0.000 0.280 61 V C -0.837 175.109 176.094 -0.246 0.000 1.021 61 V CA -0.689 61.499 62.300 -0.188 0.000 0.847 61 V CB 0.942 32.729 31.823 -0.059 0.000 0.990 61 V HN 0.633 nan 8.190 nan 0.000 0.444 62 Y N 5.177 125.538 120.300 0.101 0.000 2.452 62 Y HA 0.352 4.902 4.550 -0.000 0.000 0.348 62 Y C 0.357 176.314 175.900 0.094 0.000 0.985 62 Y CA -0.881 57.277 58.100 0.097 0.000 1.214 62 Y CB 0.339 38.847 38.460 0.081 0.000 1.136 62 Y HN 0.330 nan 8.280 nan 0.000 0.523 63 L N 3.816 125.170 121.223 0.219 0.000 2.452 63 L HA 0.281 4.620 4.340 -0.000 0.000 0.267 63 L C 0.204 177.167 176.870 0.154 0.000 1.188 63 L CA -0.316 54.581 54.840 0.095 0.000 0.821 63 L CB 0.795 42.847 42.059 -0.011 0.000 1.102 63 L HN 0.585 nan 8.230 nan 0.000 0.470 64 K N 1.553 121.915 120.400 -0.063 0.000 2.324 64 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 64 K C -1.568 174.986 176.600 -0.076 0.000 0.932 64 K CA -0.453 55.882 56.287 0.080 0.000 0.799 64 K CB 1.519 34.061 32.500 0.071 0.000 1.154 64 K HN 0.314 nan 8.250 nan 0.000 0.425 65 Y N -0.004 120.345 120.300 0.083 0.000 2.698 65 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 65 Y C 0.827 176.750 175.900 0.037 0.000 1.119 65 Y CA -0.889 57.257 58.100 0.076 0.000 1.109 65 Y CB 0.837 39.353 38.460 0.094 0.000 1.308 65 Y HN 0.706 nan 8.280 nan 0.000 0.499 66 G N 0.306 109.231 108.800 0.210 0.000 2.525 66 G HA2 0.545 4.504 3.960 -0.000 0.000 0.287 66 G HA3 0.545 4.504 3.960 -0.000 0.000 0.287 66 G C -2.609 172.321 174.900 0.051 0.000 1.350 66 G CA -1.356 43.807 45.100 0.105 0.000 1.039 66 G HN 0.406 nan 8.290 nan 0.000 0.513 67 P HA 0.314 nan 4.420 nan 0.000 0.290 67 P C -0.195 177.086 177.300 -0.032 0.000 1.275 67 P CA -0.737 62.359 63.100 -0.007 0.000 0.841 67 P CB 1.713 33.416 31.700 0.005 0.000 1.042 68 R N 1.944 122.409 120.500 -0.058 0.000 2.802 68 R HA 0.014 4.353 4.340 -0.000 0.000 0.264 68 R C 0.331 176.608 176.300 -0.038 0.000 0.996 68 R CA 0.710 56.766 56.100 -0.072 0.000 1.123 68 R CB 0.366 30.624 30.300 -0.070 0.000 0.996 68 R HN 0.521 nan 8.270 nan 0.000 0.444 69 R N 0.798 121.277 120.500 -0.035 0.000 2.930 69 R HA 0.281 4.621 4.340 -0.000 0.000 0.257 69 R C -0.438 175.857 176.300 -0.009 0.000 1.107 69 R CA -1.061 55.032 56.100 -0.012 0.000 0.999 69 R CB 1.113 31.414 30.300 0.001 0.000 1.209 69 R HN 0.540 nan 8.270 nan 0.000 0.486 70 Q N 0.041 119.841 119.800 -0.000 0.000 2.162 70 Q HA 0.342 4.682 4.340 -0.000 0.000 0.197 70 Q C 0.500 176.503 176.000 0.005 0.000 1.013 70 Q CA 0.259 56.063 55.803 0.001 0.000 1.040 70 Q CB 0.884 29.625 28.738 0.004 0.000 1.114 70 Q HN 0.809 nan 8.270 nan 0.000 0.547 71 G N 0.832 109.635 108.800 0.005 0.000 2.740 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.250 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.250 71 G C -2.345 172.560 174.900 0.008 0.000 1.358 71 G CA -0.770 44.334 45.100 0.008 0.000 0.897 71 G HN 0.449 nan 8.290 nan 0.000 0.567 72 P HA 0.381 nan 4.420 nan 0.000 0.268 72 P C -0.002 177.308 177.300 0.017 0.000 1.205 72 P CA 1.253 64.361 63.100 0.013 0.000 0.771 72 P CB 0.564 32.274 31.700 0.015 0.000 0.858 73 D N 2.914 123.324 120.400 0.017 0.000 3.241 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.248 73 D C -1.448 174.859 176.300 0.012 0.000 1.093 73 D CA 0.020 54.033 54.000 0.023 0.000 0.940 73 D CB -0.619 40.204 40.800 0.037 0.000 0.980 73 D HN 0.264 nan 8.370 nan 0.000 0.421 74 P HA -0.131 nan 4.420 nan 0.000 0.236 74 P C 0.418 177.683 177.300 -0.059 0.000 1.172 74 P CA 0.314 63.398 63.100 -0.027 0.000 0.759 74 P CB 0.080 31.759 31.700 -0.034 0.000 0.843 75 R N 1.804 122.275 120.500 -0.050 0.000 2.537 75 R HA 0.071 4.410 4.340 -0.000 0.000 0.281 75 R C -1.653 174.584 176.300 -0.105 0.000 0.988 75 R CA -0.938 55.090 56.100 -0.120 0.000 1.077 75 R CB -0.373 29.962 30.300 0.058 0.000 0.932 75 R HN 0.261 nan 8.270 nan 0.000 0.409 76 P HA -0.012 nan 4.420 nan 0.000 0.277 76 P C -0.756 176.578 177.300 0.056 0.000 1.276 76 P CA -0.207 62.834 63.100 -0.099 0.000 0.788 76 P CB 0.618 32.218 31.700 -0.167 0.000 1.114 77 E N -0.469 119.777 120.200 0.077 0.000 2.254 77 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 77 E C -0.568 176.077 176.600 0.075 0.000 1.051 77 E CA -0.579 55.865 56.400 0.074 0.000 0.902 77 E CB 0.855 30.601 29.700 0.076 0.000 1.168 77 E HN 0.315 nan 8.360 nan 0.000 0.423 78 Q N 0.751 120.486 119.800 -0.108 0.000 2.348 78 Q HA 0.251 4.590 4.340 -0.000 0.000 0.271 78 Q C 0.675 176.568 176.000 -0.179 0.000 1.067 78 Q CA -0.740 55.013 55.803 -0.083 0.000 0.839 78 Q CB 2.269 30.969 28.738 -0.063 0.000 1.354 78 Q HN 0.467 nan 8.270 nan 0.000 0.447 79 V N 1.092 121.004 119.914 -0.003 0.000 2.515 79 V HA -0.104 4.015 4.120 -0.000 0.000 0.250 79 V C 0.797 177.097 176.094 0.343 0.000 1.058 79 V CA 1.349 63.756 62.300 0.178 0.000 1.064 79 V CB -0.148 31.771 31.823 0.161 0.000 0.675 79 V HN 0.609 nan 8.190 nan 0.000 0.461 80 I N -0.035 120.599 120.570 0.106 0.000 2.412 80 I HA 0.285 4.455 4.170 -0.000 0.000 0.279 80 I C 0.910 177.008 176.117 -0.032 0.000 1.063 80 I CA -0.335 60.975 61.300 0.017 0.000 1.193 80 I CB 0.944 38.849 38.000 -0.159 0.000 1.370 80 I HN 0.170 nan 8.210 nan 0.000 0.479 81 H N 2.308 121.382 119.070 0.006 0.000 2.436 81 H HA 0.011 4.567 4.556 -0.000 0.000 0.294 81 H C 0.190 175.385 175.328 -0.222 0.000 1.048 81 H CA 1.030 57.084 56.048 0.011 0.000 1.353 81 H CB 0.026 29.946 29.762 0.264 0.000 1.414 81 H HN 0.588 nan 8.280 nan 0.000 0.536 82 H N -0.934 117.807 119.070 -0.548 0.000 3.083 82 H HA 0.371 4.926 4.556 -0.000 0.000 0.339 82 H C -1.959 172.920 175.328 -0.749 0.000 1.020 82 H CA -1.129 54.417 56.048 -0.836 0.000 1.360 82 H CB 0.709 29.480 29.762 -1.653 0.000 1.811 82 H HN 0.064 nan 8.280 nan 0.000 0.493 83 I N 4.982 124.983 120.570 -0.948 0.000 2.439 83 I HA 0.497 4.667 4.170 -0.000 0.000 0.283 83 I C -1.296 174.376 176.117 -0.741 0.000 1.023 83 I CA -0.266 60.566 61.300 -0.779 0.000 1.100 83 I CB 0.837 38.552 38.000 -0.476 0.000 1.238 83 I HN 0.717 nan 8.210 nan 0.000 0.445 84 R N 4.765 124.833 120.500 -0.720 0.000 2.750 84 R HA 0.663 5.002 4.340 -0.000 0.000 0.281 84 R C -0.886 175.293 176.300 -0.200 0.000 0.972 84 R CA -1.062 54.809 56.100 -0.383 0.000 0.912 84 R CB 1.360 31.523 30.300 -0.228 0.000 1.187 84 R HN 0.596 nan 8.270 nan 0.000 0.464 85 R N 4.817 125.241 120.500 -0.126 0.000 2.216 85 R HA 0.170 4.510 4.340 -0.000 0.000 0.332 85 R C 0.495 176.765 176.300 -0.050 0.000 1.056 85 R CA -0.112 55.939 56.100 -0.081 0.000 0.901 85 R CB 0.189 30.447 30.300 -0.070 0.000 1.039 85 R HN 0.601 nan 8.270 nan 0.000 0.456 86 I N 1.455 122.001 120.570 -0.040 0.000 3.158 86 I HA 0.011 4.181 4.170 -0.000 0.000 0.224 86 I C 0.665 176.755 176.117 -0.044 0.000 1.041 86 I CA 0.506 61.790 61.300 -0.027 0.000 1.433 86 I CB -1.301 36.690 38.000 -0.015 0.000 1.288 86 I HN 0.589 nan 8.210 nan 0.000 0.424 87 S N 2.201 117.864 115.700 -0.061 0.000 2.525 87 S HA 0.037 4.507 4.470 -0.000 0.000 0.285 87 S C 0.004 174.553 174.600 -0.085 0.000 1.283 87 S CA 0.023 58.163 58.200 -0.101 0.000 1.072 87 S CB -0.167 62.940 63.200 -0.155 0.000 0.867 87 S HN 0.207 nan 8.310 nan 0.000 0.492 88 K N 4.698 125.046 120.400 -0.086 0.000 2.313 88 K HA 0.442 4.761 4.320 -0.000 0.000 0.235 88 K C -1.681 174.875 176.600 -0.074 0.000 1.035 88 K CA -2.339 53.907 56.287 -0.068 0.000 0.868 88 K CB 1.074 33.543 32.500 -0.052 0.000 1.232 88 K HN 0.315 nan 8.250 nan 0.000 0.459 89 P HA -0.112 nan 4.420 nan 0.000 0.220 89 P C 0.617 177.890 177.300 -0.046 0.000 1.148 89 P CA 1.195 64.263 63.100 -0.054 0.000 0.803 89 P CB 0.187 31.860 31.700 -0.047 0.000 0.782 90 G N -0.703 108.071 108.800 -0.043 0.000 3.820 90 G HA2 0.183 4.143 3.960 -0.000 0.000 0.293 90 G HA3 0.183 4.143 3.960 -0.000 0.000 0.293 90 G C 0.469 175.346 174.900 -0.038 0.000 1.152 90 G CA -0.289 44.790 45.100 -0.034 0.000 0.921 90 G HN 0.162 nan 8.290 nan 0.000 0.544 91 R N 0.516 120.983 120.500 -0.055 0.000 2.549 91 R HA 0.021 4.361 4.340 -0.000 0.000 0.169 91 R C -0.496 175.735 176.300 -0.114 0.000 1.299 91 R CA -0.658 55.403 56.100 -0.065 0.000 0.817 91 R CB 0.006 30.274 30.300 -0.052 0.000 1.406 91 R HN 0.122 nan 8.270 nan 0.000 0.483 92 R N 0.626 121.039 120.500 -0.146 0.000 2.640 92 R HA 0.190 4.530 4.340 -0.000 0.000 0.270 92 R C -0.007 176.031 176.300 -0.437 0.000 1.024 92 R CA -0.025 55.892 56.100 -0.306 0.000 1.085 92 R CB 0.621 30.744 30.300 -0.295 0.000 0.963 92 R HN 0.048 nan 8.270 nan 0.000 0.426 93 V N 3.973 123.530 119.914 -0.596 0.000 2.604 93 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 93 V C -1.138 174.562 176.094 -0.657 0.000 1.043 93 V CA -0.722 61.298 62.300 -0.466 0.000 0.888 93 V CB 1.626 33.326 31.823 -0.205 0.000 0.995 93 V HN 0.581 nan 8.190 nan 0.000 0.429 94 Y N 2.664 122.970 120.300 0.010 0.000 2.504 94 Y HA 0.770 5.320 4.550 -0.000 0.000 0.344 94 Y C -0.307 175.601 175.900 0.013 0.000 1.023 94 Y CA -1.195 56.912 58.100 0.012 0.000 1.020 94 Y CB 2.380 40.845 38.460 0.008 0.000 1.282 94 Y HN 0.511 nan 8.280 nan 0.000 0.454 95 V N -0.679 119.335 119.914 0.166 0.000 2.851 95 V HA 0.964 5.084 4.120 -0.000 0.000 0.307 95 V C 0.076 176.217 176.094 0.077 0.000 1.129 95 V CA -0.881 61.477 62.300 0.097 0.000 0.932 95 V CB 1.319 33.180 31.823 0.064 0.000 1.024 95 V HN 1.025 nan 8.190 nan 0.000 0.426 96 G N 1.212 110.047 108.800 0.058 0.000 2.732 96 G HA2 0.333 4.293 3.960 -0.000 0.000 0.244 96 G HA3 0.333 4.293 3.960 -0.000 0.000 0.244 96 G C 0.915 175.838 174.900 0.039 0.000 1.226 96 G CA 0.255 45.380 45.100 0.042 0.000 0.860 96 G HN 1.555 nan 8.290 nan 0.000 0.583 97 V N 0.588 120.521 119.914 0.032 0.000 2.490 97 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 97 V C 2.632 178.742 176.094 0.026 0.000 1.061 97 V CA 2.594 64.912 62.300 0.029 0.000 1.064 97 V CB -0.491 31.346 31.823 0.024 0.000 0.670 97 V HN 0.867 nan 8.190 nan 0.000 0.461 98 K N -0.488 119.926 120.400 0.023 0.000 2.551 98 K HA -0.010 4.310 4.320 -0.000 0.000 0.192 98 K C 1.140 177.753 176.600 0.022 0.000 1.027 98 K CA 1.343 57.642 56.287 0.020 0.000 1.059 98 K CB -0.068 32.442 32.500 0.017 0.000 0.831 98 K HN 0.618 nan 8.250 nan 0.000 0.508 99 E N 0.866 121.082 120.200 0.027 0.000 2.508 99 E HA 0.180 4.529 4.350 -0.000 0.000 0.217 99 E C -0.129 176.490 176.600 0.031 0.000 0.896 99 E CA -0.376 56.041 56.400 0.028 0.000 1.118 99 E CB 0.353 30.072 29.700 0.032 0.000 1.133 99 E HN 0.200 nan 8.360 nan 0.000 0.526 100 I N 4.721 125.312 120.570 0.034 0.000 3.085 100 I HA -0.081 4.089 4.170 -0.000 0.000 0.302 100 I C -2.137 174.001 176.117 0.035 0.000 1.234 100 I CA -0.966 60.356 61.300 0.037 0.000 1.396 100 I CB -0.599 37.423 38.000 0.038 0.000 1.385 100 I HN -0.219 nan 8.210 nan 0.000 0.533 101 P HA -0.070 nan 4.420 nan 0.000 0.266 101 P C -0.534 176.790 177.300 0.040 0.000 1.180 101 P CA 0.178 63.302 63.100 0.040 0.000 0.765 101 P CB 0.417 32.147 31.700 0.049 0.000 0.806 102 R N 2.164 122.683 120.500 0.032 0.000 3.070 102 R HA 0.239 4.579 4.340 -0.000 0.000 0.252 102 R C -0.849 175.467 176.300 0.026 0.000 1.370 102 R CA -0.546 55.569 56.100 0.026 0.000 1.482 102 R CB -0.566 29.741 30.300 0.012 0.000 1.220 102 R HN 0.205 nan 8.270 nan 0.000 0.622 103 V N 2.550 122.495 119.914 0.052 0.000 2.557 103 V HA -0.044 4.076 4.120 -0.000 0.000 0.301 103 V C 1.239 177.339 176.094 0.010 0.000 1.026 103 V CA -0.172 62.172 62.300 0.074 0.000 1.137 103 V CB 0.328 32.241 31.823 0.150 0.000 0.917 103 V HN 0.715 nan 8.190 nan 0.000 0.484 104 R N 2.978 123.424 120.500 -0.090 0.000 3.591 104 R HA -0.245 4.095 4.340 -0.000 0.000 0.268 104 R C 0.880 177.092 176.300 -0.147 0.000 1.102 104 R CA 1.037 56.989 56.100 -0.248 0.000 0.732 104 R CB -1.815 28.260 30.300 -0.376 0.000 1.117 104 R HN 0.913 nan 8.270 nan 0.000 0.472 105 R N -1.977 118.472 120.500 -0.086 0.000 3.416 105 R HA -0.233 4.107 4.340 -0.000 0.000 0.263 105 R C 1.101 177.378 176.300 -0.038 0.000 1.053 105 R CA 1.994 58.059 56.100 -0.058 0.000 0.705 105 R CB -1.616 28.638 30.300 -0.076 0.000 1.124 105 R HN 1.194 nan 8.270 nan 0.000 0.444 106 G N -1.331 107.461 108.800 -0.014 0.000 2.490 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.214 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.214 106 G C 0.931 175.846 174.900 0.026 0.000 1.151 106 G CA 0.086 45.191 45.100 0.008 0.000 0.684 106 G HN 0.301 nan 8.290 nan 0.000 0.518 107 L N 1.759 122.984 121.223 0.003 0.000 2.189 107 L HA 0.164 4.503 4.340 -0.000 0.000 0.214 107 L C 2.077 179.022 176.870 0.124 0.000 1.097 107 L CA 1.354 56.213 54.840 0.031 0.000 0.764 107 L CB -1.004 41.041 42.059 -0.023 0.000 0.900 107 L HN 0.573 nan 8.230 nan 0.000 0.436 108 G N -0.809 108.073 108.800 0.137 0.000 2.613 108 G HA2 0.587 4.547 3.960 -0.000 0.000 0.303 108 G HA3 0.587 4.547 3.960 -0.000 0.000 0.303 108 G C -1.043 174.004 174.900 0.245 0.000 1.312 108 G CA -0.438 44.834 45.100 0.286 0.000 1.036 108 G HN -0.001 nan 8.290 nan 0.000 0.513 109 I N -1.446 119.282 120.570 0.265 0.000 3.042 109 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 109 I C -0.939 175.250 176.117 0.120 0.000 1.117 109 I CA -1.427 59.985 61.300 0.187 0.000 1.003 109 I CB 2.356 40.502 38.000 0.242 0.000 1.228 109 I HN 0.629 nan 8.210 nan 0.000 0.443 110 A N 7.521 130.393 122.820 0.086 0.000 2.745 110 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 110 A C -0.581 177.025 177.584 0.036 0.000 1.188 110 A CA -0.480 51.590 52.037 0.054 0.000 0.746 110 A CB 0.095 19.133 19.000 0.063 0.000 1.207 110 A HN 0.587 nan 8.150 nan 0.000 0.432 111 I N 1.943 122.521 120.570 0.012 0.000 2.892 111 I HA 0.295 4.464 4.170 -0.000 0.000 0.287 111 I C 0.104 176.231 176.117 0.017 0.000 1.205 111 I CA 0.291 61.593 61.300 0.004 0.000 1.409 111 I CB 0.628 38.608 38.000 -0.034 0.000 1.367 111 I HN 0.676 nan 8.210 nan 0.000 0.597 112 L N 1.836 123.076 121.223 0.027 0.000 2.949 112 L HA 0.326 4.666 4.340 -0.000 0.000 0.258 112 L C -0.527 176.389 176.870 0.077 0.000 0.941 112 L CA -0.632 54.242 54.840 0.057 0.000 1.053 112 L CB 1.247 43.340 42.059 0.057 0.000 1.550 112 L HN 0.458 nan 8.230 nan 0.000 0.493 113 S N 2.281 118.056 115.700 0.125 0.000 2.546 113 S HA 0.437 4.907 4.470 -0.000 0.000 0.290 113 S C 0.449 175.126 174.600 0.129 0.000 1.262 113 S CA 0.865 59.160 58.200 0.159 0.000 1.083 113 S CB 0.042 63.419 63.200 0.294 0.000 0.859 113 S HN 0.924 nan 8.310 nan 0.000 0.495 114 T N 1.034 115.645 114.554 0.096 0.000 2.910 114 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 114 T C 1.162 175.898 174.700 0.060 0.000 1.050 114 T CA -0.192 61.951 62.100 0.072 0.000 1.011 114 T CB 1.048 69.949 68.868 0.054 0.000 1.195 114 T HN 0.569 nan 8.240 nan 0.000 0.540 115 S N -0.733 114.991 115.700 0.039 0.000 2.603 115 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 115 S C 0.636 175.254 174.600 0.029 0.000 0.972 115 S CA 0.073 58.290 58.200 0.028 0.000 0.935 115 S CB -0.688 62.519 63.200 0.012 0.000 0.769 115 S HN 0.724 nan 8.310 nan 0.000 0.536 116 K N 1.694 122.114 120.400 0.033 0.000 3.167 116 K HA 0.482 4.801 4.320 -0.000 0.000 0.208 116 K C 0.459 177.078 176.600 0.033 0.000 1.159 116 K CA -0.036 56.269 56.287 0.029 0.000 1.018 116 K CB 0.602 33.116 32.500 0.024 0.000 0.927 116 K HN 0.400 nan 8.250 nan 0.000 0.476 117 G N 0.331 109.156 108.800 0.042 0.000 2.846 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.660 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.660 117 G C -0.245 174.677 174.900 0.036 0.000 1.464 117 G CA -1.006 44.118 45.100 0.041 0.000 0.891 117 G HN 0.076 nan 8.290 nan 0.000 0.552 118 V N 1.858 121.779 119.914 0.012 0.000 2.540 118 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 118 V C 1.337 177.429 176.094 -0.004 0.000 1.024 118 V CA 0.646 62.937 62.300 -0.015 0.000 1.105 118 V CB 0.187 31.940 31.823 -0.116 0.000 0.938 118 V HN 0.683 nan 8.190 nan 0.000 0.482 119 L N 3.813 125.043 121.223 0.012 0.000 2.192 119 L HA 0.798 5.138 4.340 -0.000 0.000 0.250 119 L C 0.221 177.106 176.870 0.025 0.000 1.114 119 L CA -0.751 54.101 54.840 0.020 0.000 1.065 119 L CB 2.325 44.400 42.059 0.028 0.000 1.609 119 L HN 0.685 nan 8.230 nan 0.000 0.495 120 T N -4.383 110.192 114.554 0.035 0.000 2.887 120 T HA 0.220 4.570 4.350 -0.000 0.000 0.292 120 T C 0.320 175.048 174.700 0.045 0.000 1.087 120 T CA -0.356 61.771 62.100 0.044 0.000 1.009 120 T CB 1.724 70.627 68.868 0.058 0.000 1.203 120 T HN 0.733 nan 8.240 nan 0.000 0.518 121 D N 1.763 122.194 120.400 0.052 0.000 2.242 121 D HA -0.293 4.347 4.640 -0.000 0.000 0.193 121 D C 1.747 178.071 176.300 0.041 0.000 1.005 121 D CA 1.513 55.541 54.000 0.048 0.000 0.856 121 D CB -0.506 40.326 40.800 0.054 0.000 1.001 121 D HN 0.690 nan 8.370 nan 0.000 0.452 122 R N 0.996 121.521 120.500 0.041 0.000 2.096 122 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 122 R C 2.703 179.021 176.300 0.030 0.000 1.139 122 R CA 1.881 58.001 56.100 0.033 0.000 0.952 122 R CB -0.382 29.938 30.300 0.033 0.000 0.854 122 R HN 0.510 nan 8.270 nan 0.000 0.436 123 E N 0.653 120.872 120.200 0.032 0.000 2.051 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 123 E C 2.042 178.658 176.600 0.027 0.000 0.991 123 E CA 1.183 57.600 56.400 0.028 0.000 0.799 123 E CB -0.180 29.538 29.700 0.030 0.000 0.748 123 E HN 0.394 nan 8.360 nan 0.000 0.449 124 A N 1.239 124.078 122.820 0.031 0.000 2.121 124 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 124 A C 2.040 179.642 177.584 0.029 0.000 1.154 124 A CA 0.940 52.996 52.037 0.032 0.000 0.679 124 A CB -0.315 18.707 19.000 0.037 0.000 0.795 124 A HN 0.035 nan 8.150 nan 0.000 0.458 125 R N -0.579 119.937 120.500 0.027 0.000 2.210 125 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 125 R C 2.075 178.387 176.300 0.020 0.000 1.010 125 R CA 1.007 57.121 56.100 0.024 0.000 1.008 125 R CB -0.112 30.202 30.300 0.024 0.000 0.923 125 R HN 0.503 nan 8.270 nan 0.000 0.469 126 K N 0.092 120.504 120.400 0.020 0.000 2.148 126 K HA -0.050 4.269 4.320 -0.000 0.000 0.204 126 K C 1.151 177.761 176.600 0.016 0.000 1.050 126 K CA 0.814 57.111 56.287 0.017 0.000 0.942 126 K CB 0.273 32.783 32.500 0.017 0.000 0.724 126 K HN 0.133 nan 8.250 nan 0.000 0.446 127 L N 0.472 121.705 121.223 0.018 0.000 2.592 127 L HA 0.162 4.501 4.340 -0.000 0.000 0.227 127 L C 0.669 177.549 176.870 0.017 0.000 1.127 127 L CA 0.937 55.787 54.840 0.017 0.000 0.884 127 L CB -0.719 41.351 42.059 0.019 0.000 1.065 127 L HN 0.412 nan 8.230 nan 0.000 0.457 128 G N 1.904 110.715 108.800 0.018 0.000 2.363 128 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.286 128 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.286 128 G C 0.053 174.965 174.900 0.019 0.000 0.975 128 G CA 0.615 45.726 45.100 0.018 0.000 1.309 128 G HN 0.379 nan 8.290 nan 0.000 0.491 129 V N -1.226 118.703 119.914 0.024 0.000 3.087 129 V HA 1.029 5.148 4.120 -0.000 0.000 0.306 129 V C 0.624 176.739 176.094 0.035 0.000 1.187 129 V CA -0.117 62.199 62.300 0.026 0.000 0.999 129 V CB 1.686 33.524 31.823 0.025 0.000 1.049 129 V HN 1.370 nan 8.190 nan 0.000 0.431 130 G N -0.040 108.782 108.800 0.038 0.000 2.671 130 G HA2 0.985 4.945 3.960 -0.000 0.000 0.275 130 G HA3 0.985 4.945 3.960 -0.000 0.000 0.275 130 G C 0.115 175.057 174.900 0.070 0.000 1.368 130 G CA -0.333 44.800 45.100 0.055 0.000 1.044 130 G HN 2.095 nan 8.290 nan 0.000 0.543 131 G N -1.632 107.235 108.800 0.111 0.000 2.351 131 G HA2 0.288 4.248 3.960 -0.000 0.000 0.279 131 G HA3 0.288 4.248 3.960 -0.000 0.000 0.279 131 G C -1.244 173.815 174.900 0.264 0.000 1.297 131 G CA -0.363 44.831 45.100 0.157 0.000 0.886 131 G HN 0.675 nan 8.290 nan 0.000 0.493 132 E N 0.401 120.772 120.200 0.285 0.000 2.003 132 E HA 0.310 4.660 4.350 -0.000 0.000 0.279 132 E C 0.277 176.930 176.600 0.089 0.000 1.132 132 E CA -0.516 56.006 56.400 0.203 0.000 0.888 132 E CB 0.379 30.196 29.700 0.196 0.000 1.056 132 E HN 0.474 nan 8.360 nan 0.000 0.399 133 L N 7.147 128.392 121.223 0.038 0.000 2.774 133 L HA -0.068 4.272 4.340 -0.000 0.000 0.279 133 L C 0.958 177.833 176.870 0.008 0.000 1.137 133 L CA -0.443 54.412 54.840 0.026 0.000 1.021 133 L CB 0.145 42.211 42.059 0.012 0.000 1.366 133 L HN 0.785 nan 8.230 nan 0.000 0.471 134 I N 3.583 124.173 120.570 0.034 0.000 2.179 134 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 134 I C 1.055 177.168 176.117 -0.006 0.000 1.088 134 I CA 1.081 62.400 61.300 0.032 0.000 1.357 134 I CB -1.139 36.900 38.000 0.065 0.000 1.051 134 I HN 0.815 nan 8.210 nan 0.000 0.409 135 C N -0.671 118.618 119.300 -0.018 0.000 3.176 135 C HA 0.516 4.976 4.460 -0.000 0.000 0.343 135 C C -0.786 174.177 174.990 -0.045 0.000 1.332 135 C CA -1.202 57.787 59.018 -0.049 0.000 1.200 135 C CB 1.117 28.803 27.740 -0.091 0.000 1.440 135 C HN 0.533 nan 8.230 nan 0.000 0.458 136 E N 0.945 121.104 120.200 -0.067 0.000 2.221 136 E HA 0.859 5.209 4.350 -0.000 0.000 0.268 136 E C -1.204 175.292 176.600 -0.173 0.000 0.933 136 E CA -0.851 55.533 56.400 -0.026 0.000 0.809 136 E CB 2.174 31.936 29.700 0.103 0.000 1.190 136 E HN 1.054 nan 8.360 nan 0.000 0.406 137 V N 1.937 121.776 119.914 -0.124 0.000 2.711 137 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 137 V C -0.728 175.307 176.094 -0.097 0.000 1.097 137 V CA -0.814 61.273 62.300 -0.354 0.000 0.906 137 V CB 0.778 32.245 31.823 -0.593 0.000 1.015 137 V HN 0.931 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.229 121.300 -0.118 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.410 57.345 0.109 0.000 1.226 138 W CB 0.000 29.527 29.460 0.111 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535