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 3n59_1_E DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 I N 1.976 122.546 120.570 0.001 0.000 2.371 4 I HA 0.596 4.766 4.170 0.000 0.000 0.290 4 I C -0.057 176.060 176.117 -0.001 0.000 1.028 4 I CA -0.933 60.364 61.300 -0.005 0.000 1.345 4 I CB 1.420 39.415 38.000 -0.009 0.000 1.407 4 I HN 0.490 nan 8.210 nan 0.000 0.501 5 V N 6.575 126.486 119.914 -0.006 0.000 2.448 5 V HA 0.299 4.419 4.120 0.000 0.000 0.295 5 V C -0.099 175.984 176.094 -0.018 0.000 1.025 5 V CA -0.869 61.431 62.300 0.001 0.000 0.859 5 V CB 1.631 33.463 31.823 0.015 0.000 0.988 5 V HN 0.626 nan 8.190 nan 0.000 0.431 6 N N 3.471 122.161 118.700 -0.016 0.000 2.414 6 N HA 0.363 5.103 4.740 0.000 0.000 0.256 6 N C -0.731 174.764 175.510 -0.024 0.000 1.029 6 N CA -0.172 52.851 53.050 -0.044 0.000 0.948 6 N CB 2.125 40.587 38.487 -0.042 0.000 1.102 6 N HN 0.394 nan 8.380 nan 0.000 0.496 7 V N 4.683 124.569 119.914 -0.046 0.000 2.311 7 V HA 0.410 4.530 4.120 0.000 0.000 0.275 7 V C 0.347 176.429 176.094 -0.020 0.000 1.022 7 V CA -0.552 61.751 62.300 0.006 0.000 0.830 7 V CB 0.447 32.274 31.823 0.005 0.000 1.012 7 V HN 0.469 nan 8.190 nan 0.000 0.452 8 I N 5.026 125.618 120.570 0.037 0.000 2.362 8 I HA 0.461 4.631 4.170 0.000 0.000 0.289 8 I C -0.263 175.933 176.117 0.133 0.000 0.994 8 I CA -0.348 60.989 61.300 0.060 0.000 1.158 8 I CB 1.547 39.612 38.000 0.109 0.000 1.315 8 I HN 0.468 nan 8.210 nan 0.000 0.451 9 N N 4.435 123.230 118.700 0.157 0.000 2.400 9 N HA 0.456 5.196 4.740 0.000 0.000 0.288 9 N C 0.119 175.709 175.510 0.134 0.000 1.024 9 N CA -0.222 52.925 53.050 0.162 0.000 0.894 9 N CB 2.277 40.881 38.487 0.195 0.000 1.173 9 N HN 0.750 nan 8.380 nan 0.000 0.487 10 G N 1.458 110.313 108.800 0.091 0.000 2.509 10 G HA2 0.356 4.316 3.960 0.000 0.000 0.269 10 G HA3 0.356 4.316 3.960 0.000 0.000 0.269 10 G C -2.529 172.395 174.900 0.040 0.000 1.416 10 G CA -1.050 44.087 45.100 0.062 0.000 1.052 10 G HN 0.292 nan 8.290 nan 0.000 0.542 11 P HA 0.053 nan 4.420 nan 0.000 0.265 11 P C -0.048 177.269 177.300 0.029 0.000 1.187 11 P CA 0.356 63.468 63.100 0.019 0.000 0.766 11 P CB 0.352 32.064 31.700 0.021 0.000 0.820 12 N N 0.240 118.949 118.700 0.016 0.000 2.936 12 N HA -0.179 4.561 4.740 0.000 0.000 0.236 12 N C 0.537 176.062 175.510 0.025 0.000 0.930 12 N CA 0.825 53.889 53.050 0.023 0.000 0.966 12 N CB -1.700 36.814 38.487 0.044 0.000 1.090 12 N HN 0.369 nan 8.380 nan 0.000 0.592 13 L N -0.027 121.201 121.223 0.010 0.000 2.446 13 L HA 0.159 4.499 4.340 0.000 0.000 0.219 13 L C 2.293 179.123 176.870 -0.066 0.000 1.116 13 L CA 1.039 55.893 54.840 0.024 0.000 0.844 13 L CB 0.003 42.104 42.059 0.070 0.000 0.970 13 L HN 0.259 nan 8.230 nan 0.000 0.457 14 G N -0.550 108.150 108.800 -0.166 0.000 2.776 14 G HA2 -0.117 3.843 3.960 0.000 0.000 0.209 14 G HA3 -0.117 3.843 3.960 0.000 0.000 0.209 14 G C 1.422 176.295 174.900 -0.045 0.000 1.145 14 G CA -0.041 44.934 45.100 -0.208 0.000 0.791 14 G HN 0.118 nan 8.290 nan 0.000 0.530 15 R N -0.170 120.326 120.500 -0.006 0.000 2.427 15 R HA 0.274 4.614 4.340 0.000 0.000 0.262 15 R C 0.392 176.717 176.300 0.042 0.000 0.943 15 R CA -0.426 55.686 56.100 0.020 0.000 1.081 15 R CB -0.182 30.130 30.300 0.019 0.000 1.166 15 R HN 0.300 nan 8.270 nan 0.000 0.534 16 L N 0.191 121.452 121.223 0.063 0.000 2.525 16 L HA 0.010 4.350 4.340 0.000 0.000 0.278 16 L C 1.518 178.422 176.870 0.055 0.000 1.218 16 L CA 1.179 56.062 54.840 0.072 0.000 0.878 16 L CB 0.434 42.553 42.059 0.100 0.000 1.127 16 L HN 0.486 nan 8.230 nan 0.000 0.492 17 G N 2.736 111.563 108.800 0.046 0.000 3.047 17 G HA2 -0.210 3.751 3.960 0.000 0.000 0.203 17 G HA3 -0.210 3.751 3.960 0.000 0.000 0.203 17 G C 0.242 175.160 174.900 0.030 0.000 1.444 17 G CA 0.040 45.161 45.100 0.035 0.000 1.020 17 G HN 0.668 nan 8.290 nan 0.000 0.563 26 G N 1.380 110.193 108.800 0.021 0.000 3.707 26 G HA2 0.415 4.375 3.960 0.000 0.000 0.286 26 G HA3 0.415 4.375 3.960 0.000 0.000 0.286 26 G C 0.215 175.126 174.900 0.018 0.000 1.112 26 G CA 0.398 45.511 45.100 0.021 0.000 0.861 26 G HN 0.260 nan 8.290 nan 0.000 0.534 27 T N 1.985 116.550 114.554 0.019 0.000 2.834 27 T HA 0.360 4.710 4.350 0.000 0.000 0.298 27 T C 0.988 175.698 174.700 0.017 0.000 0.966 27 T CA 0.107 62.213 62.100 0.010 0.000 1.141 27 T CB 1.124 69.994 68.868 0.003 0.000 0.905 27 T HN 0.368 nan 8.240 nan 0.000 0.535 28 T N 0.073 114.634 114.554 0.011 0.000 2.874 28 T HA 0.202 4.552 4.350 0.000 0.000 0.281 28 T C 1.262 175.978 174.700 0.027 0.000 0.994 28 T CA -0.795 61.324 62.100 0.032 0.000 1.015 28 T CB 0.888 69.774 68.868 0.030 0.000 1.028 28 T HN 0.691 nan 8.240 nan 0.000 0.523 29 H N 0.465 119.517 119.070 -0.029 0.000 2.387 29 H HA -0.113 4.443 4.556 0.000 0.000 0.299 29 H C 1.236 176.527 175.328 -0.062 0.000 1.090 29 H CA 2.072 58.088 56.048 -0.052 0.000 1.332 29 H CB -0.038 29.703 29.762 -0.035 0.000 1.386 29 H HN 0.683 nan 8.280 nan 0.000 0.516 30 D N 0.618 121.024 120.400 0.010 0.000 2.123 30 D HA -0.136 4.505 4.640 0.000 0.000 0.196 30 D C 2.066 178.309 176.300 -0.095 0.000 0.992 30 D CA 1.034 55.011 54.000 -0.038 0.000 0.833 30 D CB -0.123 40.682 40.800 0.009 0.000 0.954 30 D HN 0.605 nan 8.370 nan 0.000 0.455 31 E N -0.018 120.135 120.200 -0.079 0.000 2.106 31 E HA -0.129 4.221 4.350 0.000 0.000 0.192 31 E C 2.088 178.609 176.600 -0.132 0.000 0.984 31 E CA 0.164 56.515 56.400 -0.081 0.000 0.806 31 E CB 0.003 29.674 29.700 -0.049 0.000 0.750 31 E HN 0.100 nan 8.360 nan 0.000 0.458 32 L N 0.605 121.709 121.223 -0.198 0.000 2.017 32 L HA -0.158 4.182 4.340 0.000 0.000 0.208 32 L C 2.192 178.854 176.870 -0.347 0.000 1.073 32 L CA 1.322 55.989 54.840 -0.289 0.000 0.745 32 L CB -0.327 41.502 42.059 -0.382 0.000 0.894 32 L HN -0.058 nan 8.230 nan 0.000 0.432 33 V N 0.299 119.965 119.914 -0.414 0.000 2.252 33 V HA -0.365 3.755 4.120 0.000 0.000 0.249 33 V C 2.811 178.788 176.094 -0.195 0.000 1.056 33 V CA 1.937 64.040 62.300 -0.329 0.000 1.022 33 V CB -1.443 30.209 31.823 -0.284 0.000 0.641 33 V HN 0.637 nan 8.190 nan 0.000 0.445 34 A N -0.640 122.089 122.820 -0.151 0.000 1.902 34 A HA -0.188 4.132 4.320 0.000 0.000 0.217 34 A C 2.156 179.686 177.584 -0.090 0.000 1.181 34 A CA 2.059 54.036 52.037 -0.099 0.000 0.623 34 A CB -0.559 18.397 19.000 -0.075 0.000 0.818 34 A HN 0.455 nan 8.150 nan 0.000 0.443 35 L N -0.198 120.964 121.223 -0.102 0.000 2.093 35 L HA -0.071 4.269 4.340 0.000 0.000 0.208 35 L C 2.227 179.052 176.870 -0.075 0.000 1.085 35 L CA 1.581 56.374 54.840 -0.078 0.000 0.755 35 L CB -0.314 41.700 42.059 -0.076 0.000 0.904 35 L HN 0.438 nan 8.230 nan 0.000 0.435 36 I N -0.833 119.669 120.570 -0.113 0.000 2.202 36 I HA -0.268 3.902 4.170 0.000 0.000 0.242 36 I C 2.363 178.440 176.117 -0.066 0.000 1.091 36 I CA 1.239 62.484 61.300 -0.092 0.000 1.368 36 I CB -0.339 37.571 38.000 -0.151 0.000 1.058 36 I HN 0.300 nan 8.210 nan 0.000 0.410 37 E N 0.651 120.803 120.200 -0.080 0.000 2.058 37 E HA -0.247 4.103 4.350 0.000 0.000 0.194 37 E C 2.378 178.953 176.600 -0.041 0.000 0.997 37 E CA 1.251 57.615 56.400 -0.060 0.000 0.801 37 E CB -0.068 29.592 29.700 -0.066 0.000 0.746 37 E HN 0.412 nan 8.360 nan 0.000 0.450 38 R N 0.375 120.851 120.500 -0.040 0.000 2.075 38 R HA -0.146 4.194 4.340 0.000 0.000 0.232 38 R C 2.353 178.642 176.300 -0.019 0.000 1.126 38 R CA 1.315 57.398 56.100 -0.028 0.000 0.963 38 R CB -0.164 30.120 30.300 -0.028 0.000 0.858 38 R HN 0.075 nan 8.270 nan 0.000 0.435 39 E N 1.011 121.201 120.200 -0.017 0.000 2.072 39 E HA -0.124 4.226 4.350 0.000 0.000 0.191 39 E C 1.785 178.385 176.600 -0.000 0.000 0.985 39 E CA 1.506 57.904 56.400 -0.005 0.000 0.801 39 E CB -0.085 29.616 29.700 0.003 0.000 0.750 39 E HN 0.314 nan 8.360 nan 0.000 0.452 40 A N 0.714 123.531 122.820 -0.005 0.000 1.930 40 A HA 0.014 4.335 4.320 0.000 0.000 0.217 40 A C 2.427 180.008 177.584 -0.005 0.000 1.175 40 A CA 1.774 53.810 52.037 -0.001 0.000 0.627 40 A CB -0.944 18.052 19.000 -0.007 0.000 0.815 40 A HN 0.387 nan 8.150 nan 0.000 0.443 41 A N -0.248 122.565 122.820 -0.011 0.000 1.908 41 A HA -0.206 4.114 4.320 0.000 0.000 0.218 41 A C 1.972 179.552 177.584 -0.007 0.000 1.181 41 A CA 1.890 53.921 52.037 -0.011 0.000 0.627 41 A CB -0.525 18.466 19.000 -0.015 0.000 0.818 41 A HN 0.640 nan 8.150 nan 0.000 0.445 42 E N -0.491 119.706 120.200 -0.006 0.000 2.268 42 E HA -0.044 4.306 4.350 0.000 0.000 0.195 42 E C 1.325 177.924 176.600 -0.001 0.000 0.995 42 E CA 0.594 56.992 56.400 -0.003 0.000 0.836 42 E CB -0.136 29.562 29.700 -0.002 0.000 0.763 42 E HN 0.635 nan 8.360 nan 0.000 0.491 43 L N -0.817 120.406 121.223 0.001 0.000 2.592 43 L HA 0.271 4.611 4.340 0.000 0.000 0.227 43 L C 1.151 178.021 176.870 -0.001 0.000 1.127 43 L CA 0.271 55.113 54.840 0.003 0.000 0.884 43 L CB 0.406 42.471 42.059 0.010 0.000 1.065 43 L HN 0.305 nan 8.230 nan 0.000 0.457 44 G N 0.783 109.581 108.800 -0.003 0.000 2.160 44 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 44 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 44 G C -0.126 174.772 174.900 -0.004 0.000 1.022 44 G CA 0.023 45.120 45.100 -0.005 0.000 0.741 44 G HN 0.247 nan 8.290 nan 0.000 0.508 45 L N -1.054 120.168 121.223 -0.003 0.000 2.323 45 L HA 0.692 5.032 4.340 0.000 0.000 0.265 45 L C 0.374 177.239 176.870 -0.008 0.000 1.012 45 L CA -1.162 53.677 54.840 -0.002 0.000 0.820 45 L CB 2.049 44.111 42.059 0.005 0.000 1.334 45 L HN 0.040 nan 8.230 nan 0.000 0.427 46 K N 1.384 121.777 120.400 -0.010 0.000 2.265 46 K HA 0.691 5.011 4.320 0.000 0.000 0.267 46 K C -1.042 175.544 176.600 -0.024 0.000 0.994 46 K CA -0.487 55.789 56.287 -0.018 0.000 0.860 46 K CB 1.666 34.155 32.500 -0.019 0.000 1.099 46 K HN 0.709 nan 8.250 nan 0.000 0.448 47 A N 4.000 126.800 122.820 -0.033 0.000 2.249 47 A HA 0.384 4.704 4.320 0.000 0.000 0.314 47 A C -0.684 176.860 177.584 -0.067 0.000 1.290 47 A CA -0.668 51.343 52.037 -0.043 0.000 0.893 47 A CB 0.871 19.846 19.000 -0.043 0.000 1.165 47 A HN 0.466 nan 8.150 nan 0.000 0.530 48 V N 4.448 124.313 119.914 -0.081 0.000 2.318 48 V HA 0.260 4.380 4.120 0.000 0.000 0.271 48 V C -0.152 175.847 176.094 -0.159 0.000 1.030 48 V CA -0.335 61.893 62.300 -0.120 0.000 0.844 48 V CB 0.927 32.672 31.823 -0.131 0.000 1.015 48 V HN 0.589 nan 8.190 nan 0.000 0.460 49 V N 6.510 126.326 119.914 -0.162 0.000 2.370 49 V HA 0.580 4.700 4.120 0.000 0.000 0.279 49 V C 0.155 176.130 176.094 -0.198 0.000 1.029 49 V CA -0.624 61.574 62.300 -0.170 0.000 0.870 49 V CB 1.198 32.916 31.823 -0.174 0.000 0.984 49 V HN 0.823 nan 8.190 nan 0.000 0.451 50 R N 3.109 123.444 120.500 -0.275 0.000 2.673 50 R HA 0.602 4.942 4.340 0.000 0.000 0.281 50 R C -1.148 175.063 176.300 -0.148 0.000 0.991 50 R CA -0.739 55.111 56.100 -0.415 0.000 0.896 50 R CB 2.509 32.051 30.300 -1.263 0.000 1.201 50 R HN 0.632 nan 8.270 nan 0.000 0.457 51 Q N 1.490 121.328 119.800 0.064 0.000 2.375 51 Q HA 0.541 4.882 4.340 0.000 0.000 0.271 51 Q C -1.614 174.577 176.000 0.318 0.000 1.074 51 Q CA -0.287 55.599 55.803 0.137 0.000 0.808 51 Q CB 2.570 31.145 28.738 -0.272 0.000 1.327 51 Q HN 0.601 nan 8.270 nan 0.000 0.441 52 S N 2.013 117.861 115.700 0.247 0.000 2.533 52 S HA 0.334 4.804 4.470 0.000 0.000 0.271 52 S C -0.872 173.736 174.600 0.013 0.000 1.143 52 S CA -0.452 57.803 58.200 0.093 0.000 0.891 52 S CB 1.085 64.241 63.200 -0.072 0.000 1.105 52 S HN 0.587 nan 8.310 nan 0.000 0.468 53 D N 1.552 121.940 120.400 -0.021 0.000 2.349 53 D HA 0.154 4.794 4.640 0.000 0.000 0.215 53 D C 0.378 176.650 176.300 -0.046 0.000 1.016 53 D CA 0.547 54.531 54.000 -0.026 0.000 0.870 53 D CB 0.467 41.254 40.800 -0.022 0.000 0.917 53 D HN 0.314 nan 8.370 nan 0.000 0.524 54 S N 0.359 116.010 115.700 -0.083 0.000 2.438 54 S HA 0.083 4.554 4.470 0.000 0.000 0.293 54 S C 1.119 175.639 174.600 -0.135 0.000 1.141 54 S CA -0.614 57.520 58.200 -0.110 0.000 1.080 54 S CB 1.569 64.684 63.200 -0.141 0.000 0.978 54 S HN 0.071 nan 8.310 nan 0.000 0.479 55 E N 4.467 124.606 120.200 -0.101 0.000 2.077 55 E HA -0.150 4.200 4.350 0.000 0.000 0.193 55 E C 1.984 178.499 176.600 -0.142 0.000 0.989 55 E CA 1.335 57.674 56.400 -0.101 0.000 0.800 55 E CB -0.290 29.368 29.700 -0.070 0.000 0.746 55 E HN 0.872 nan 8.360 nan 0.000 0.452 56 A N 0.748 123.485 122.820 -0.139 0.000 1.940 56 A HA -0.278 4.042 4.320 0.000 0.000 0.219 56 A C 2.105 179.539 177.584 -0.250 0.000 1.176 56 A CA 1.921 53.867 52.037 -0.150 0.000 0.631 56 A CB -0.629 18.302 19.000 -0.114 0.000 0.814 56 A HN 0.332 nan 8.150 nan 0.000 0.446 57 Q N -0.027 119.563 119.800 -0.348 0.000 2.079 57 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 57 Q C 1.852 177.370 176.000 -0.803 0.000 0.974 57 Q CA 1.632 57.047 55.803 -0.647 0.000 0.840 57 Q CB -0.480 27.823 28.738 -0.726 0.000 0.898 57 Q HN 0.653 nan 8.270 nan 0.000 0.430 58 L N -0.244 120.701 121.223 -0.465 0.000 2.046 58 L HA -0.182 4.158 4.340 0.000 0.000 0.208 58 L C 2.372 179.134 176.870 -0.179 0.000 1.077 58 L CA 1.008 55.733 54.840 -0.191 0.000 0.747 58 L CB -0.589 41.437 42.059 -0.056 0.000 0.896 58 L HN 0.275 nan 8.230 nan 0.000 0.432 59 L N -0.304 120.763 121.223 -0.260 0.000 2.083 59 L HA -0.250 4.090 4.340 0.000 0.000 0.209 59 L C 2.251 178.697 176.870 -0.705 0.000 1.083 59 L CA 1.381 55.976 54.840 -0.408 0.000 0.752 59 L CB -0.540 41.354 42.059 -0.275 0.000 0.899 59 L HN 0.292 nan 8.230 nan 0.000 0.433 60 D N -0.778 119.379 120.400 -0.405 0.000 2.144 60 D HA -0.208 4.433 4.640 0.000 0.000 0.200 60 D C 1.986 178.264 176.300 -0.037 0.000 0.978 60 D CA 1.080 54.962 54.000 -0.196 0.000 0.833 60 D CB 0.013 40.705 40.800 -0.179 0.000 0.961 60 D HN 0.196 nan 8.370 nan 0.000 0.470 61 W N 0.546 121.783 121.300 -0.104 0.000 2.402 61 W HA -0.012 4.648 4.660 0.000 0.000 0.286 61 W C 2.023 178.504 176.519 -0.063 0.000 1.221 61 W CA 0.057 57.367 57.345 -0.057 0.000 1.257 61 W CB -0.702 28.732 29.460 -0.043 0.000 1.120 61 W HN 0.099 nan 8.180 nan 0.000 0.551 62 I N -0.510 120.109 120.570 0.081 0.000 2.252 62 I HA -0.254 3.916 4.170 0.000 0.000 0.245 62 I C 2.037 178.193 176.117 0.064 0.000 1.102 62 I CA 1.505 62.817 61.300 0.021 0.000 1.385 62 I CB -1.634 36.330 38.000 -0.059 0.000 1.064 62 I HN 0.141 nan 8.210 nan 0.000 0.414 63 H N 0.503 119.619 119.070 0.077 0.000 2.352 63 H HA -0.193 4.363 4.556 0.000 0.000 0.299 63 H C 2.309 177.674 175.328 0.062 0.000 1.097 63 H CA 1.349 57.430 56.048 0.054 0.000 1.311 63 H CB -0.002 29.781 29.762 0.036 0.000 1.377 63 H HN 0.431 nan 8.280 nan 0.000 0.504 64 Q N 0.277 120.199 119.800 0.204 0.000 2.079 64 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 64 Q C 2.662 178.725 176.000 0.106 0.000 0.974 64 Q CA 0.964 56.854 55.803 0.146 0.000 0.840 64 Q CB -0.023 28.811 28.738 0.158 0.000 0.898 64 Q HN 0.491 nan 8.270 nan 0.000 0.430 65 A N 0.980 123.861 122.820 0.102 0.000 1.972 65 A HA -0.083 4.237 4.320 0.000 0.000 0.219 65 A C 2.243 179.868 177.584 0.068 0.000 1.169 65 A CA 1.462 53.541 52.037 0.070 0.000 0.635 65 A CB -0.599 18.438 19.000 0.062 0.000 0.810 65 A HN 0.389 nan 8.150 nan 0.000 0.446 66 A N -0.047 122.824 122.820 0.086 0.000 1.898 66 A HA -0.129 4.191 4.320 0.000 0.000 0.216 66 A C 1.774 179.395 177.584 0.062 0.000 1.181 66 A CA 1.716 53.799 52.037 0.076 0.000 0.620 66 A CB -0.443 18.614 19.000 0.096 0.000 0.819 66 A HN 0.426 nan 8.150 nan 0.000 0.442 67 D N 0.026 120.466 120.400 0.067 0.000 2.144 67 D HA 0.014 4.655 4.640 0.000 0.000 0.200 67 D C 1.920 178.245 176.300 0.042 0.000 0.978 67 D CA 1.455 55.485 54.000 0.050 0.000 0.833 67 D CB -0.239 40.593 40.800 0.053 0.000 0.961 67 D HN 0.418 nan 8.370 nan 0.000 0.470 68 A N 0.145 122.991 122.820 0.045 0.000 2.251 68 A HA 0.457 4.777 4.320 0.000 0.000 0.209 68 A C 1.198 178.801 177.584 0.031 0.000 1.187 68 A CA 0.872 52.929 52.037 0.035 0.000 0.823 68 A CB -0.153 18.867 19.000 0.034 0.000 0.846 68 A HN 0.186 nan 8.150 nan 0.000 0.486 69 A N -0.038 122.804 122.820 0.036 0.000 2.610 69 A HA -0.184 4.136 4.320 0.000 0.000 0.299 69 A C -0.063 177.540 177.584 0.032 0.000 1.487 69 A CA 1.313 53.370 52.037 0.034 0.000 0.743 69 A CB -2.177 16.841 19.000 0.029 0.000 1.070 69 A HN 0.673 nan 8.150 nan 0.000 0.439 70 E N -0.121 120.099 120.200 0.034 0.000 2.191 70 E HA 0.519 4.869 4.350 0.000 0.000 0.274 70 E C -2.597 174.023 176.600 0.033 0.000 0.948 70 E CA -2.419 53.998 56.400 0.029 0.000 0.802 70 E CB 1.106 30.818 29.700 0.021 0.000 1.137 70 E HN 0.318 nan 8.360 nan 0.000 0.397 71 P HA 0.001 nan 4.420 nan 0.000 0.269 71 P C -1.035 176.285 177.300 0.033 0.000 1.209 71 P CA -0.063 63.063 63.100 0.043 0.000 0.776 71 P CB 0.541 32.274 31.700 0.055 0.000 0.876 72 V N 4.734 124.666 119.914 0.031 0.000 2.444 72 V HA 0.348 4.468 4.120 0.000 0.000 0.294 72 V C 0.170 176.274 176.094 0.018 0.000 1.022 72 V CA -0.437 61.877 62.300 0.024 0.000 0.850 72 V CB 1.488 33.326 31.823 0.026 0.000 0.992 72 V HN 0.378 nan 8.190 nan 0.000 0.426 73 I N 6.010 126.595 120.570 0.026 0.000 2.297 73 I HA 0.377 4.547 4.170 0.000 0.000 0.291 73 I C -0.642 175.493 176.117 0.029 0.000 1.033 73 I CA -0.371 60.942 61.300 0.021 0.000 1.253 73 I CB 1.289 39.330 38.000 0.067 0.000 1.396 73 I HN 0.381 nan 8.210 nan 0.000 0.476 74 L N 7.868 129.078 121.223 -0.022 0.000 2.313 74 L HA 0.512 4.852 4.340 0.000 0.000 0.283 74 L C -0.578 176.234 176.870 -0.097 0.000 1.013 74 L CA -0.091 54.737 54.840 -0.021 0.000 0.816 74 L CB 1.342 43.388 42.059 -0.021 0.000 1.236 74 L HN 0.450 nan 8.230 nan 0.000 0.419 75 N N 3.760 122.432 118.700 -0.047 0.000 2.626 75 N HA 0.402 5.142 4.740 0.000 0.000 0.249 75 N C 0.186 175.656 175.510 -0.066 0.000 1.021 75 N CA 0.213 53.181 53.050 -0.137 0.000 0.886 75 N CB 1.783 40.249 38.487 -0.035 0.000 1.149 75 N HN 0.762 nan 8.380 nan 0.000 0.517 76 A N 2.118 124.870 122.820 -0.114 0.000 2.169 76 A HA 0.383 4.703 4.320 0.000 0.000 0.212 76 A C 1.366 178.939 177.584 -0.018 0.000 1.153 76 A CA 0.892 52.901 52.037 -0.045 0.000 0.756 76 A CB -0.740 18.229 19.000 -0.052 0.000 0.813 76 A HN 0.922 nan 8.150 nan 0.000 0.471 77 G N -0.947 107.839 108.800 -0.023 0.000 2.550 77 G HA2 -0.161 3.799 3.960 0.000 0.000 0.277 77 G HA3 -0.161 3.799 3.960 0.000 0.000 0.277 77 G C 1.348 176.304 174.900 0.093 0.000 1.190 77 G CA 0.370 45.507 45.100 0.062 0.000 0.971 77 G HN 1.289 nan 8.290 nan 0.000 0.559 78 G N -0.219 108.662 108.800 0.136 0.000 2.462 78 G HA2 0.059 4.019 3.960 0.000 0.000 0.220 78 G HA3 0.059 4.019 3.960 0.000 0.000 0.220 78 G C 1.852 176.838 174.900 0.144 0.000 1.121 78 G CA 1.388 46.614 45.100 0.209 0.000 0.758 78 G HN 0.801 nan 8.290 nan 0.000 0.559 79 L N 0.726 121.983 121.223 0.056 0.000 2.465 79 L HA -0.037 4.303 4.340 0.000 0.000 0.224 79 L C 2.932 179.802 176.870 0.000 0.000 1.145 79 L CA 0.904 55.762 54.840 0.029 0.000 0.834 79 L CB -0.608 41.454 42.059 0.005 0.000 0.944 79 L HN 0.150 nan 8.230 nan 0.000 0.451 80 T N -1.555 112.937 114.554 -0.103 0.000 2.759 80 T HA -0.185 4.165 4.350 0.000 0.000 0.269 80 T C 1.564 176.170 174.700 -0.157 0.000 1.042 80 T CA 1.312 63.288 62.100 -0.207 0.000 1.140 80 T CB -0.253 68.401 68.868 -0.356 0.000 0.864 80 T HN 0.456 nan 8.240 nan 0.000 0.455 81 H N 0.091 119.294 119.070 0.221 0.000 2.592 81 H HA 0.218 4.774 4.556 -0.000 0.000 0.265 81 H C 2.303 177.884 175.328 0.422 0.000 0.955 81 H CA 1.447 57.667 56.048 0.287 0.000 1.175 81 H CB 0.129 30.046 29.762 0.258 0.000 1.433 81 H HN 0.555 nan 8.280 nan 0.000 0.537 82 T N -3.091 111.681 114.554 0.363 0.000 2.989 82 T HA 0.081 4.431 4.350 0.000 0.000 0.250 82 T C 1.063 175.760 174.700 -0.005 0.000 0.981 82 T CA -0.163 62.071 62.100 0.223 0.000 0.980 82 T CB 0.042 68.985 68.868 0.125 0.000 1.133 82 T HN 0.041 nan 8.240 nan 0.000 0.489 83 S N 1.423 117.095 115.700 -0.046 0.000 2.399 83 S HA 0.442 4.912 4.470 0.000 0.000 0.301 83 S C 1.109 175.525 174.600 -0.306 0.000 1.093 83 S CA -0.635 57.475 58.200 -0.150 0.000 1.077 83 S CB 0.615 63.774 63.200 -0.069 0.000 0.980 83 S HN 0.240 nan 8.310 nan 0.000 0.494 84 V N 5.768 125.429 119.914 -0.423 0.000 2.548 84 V HA -0.064 4.056 4.120 0.000 0.000 0.249 84 V C 2.640 178.637 176.094 -0.161 0.000 1.055 84 V CA 1.921 63.990 62.300 -0.385 0.000 1.065 84 V CB -1.132 30.483 31.823 -0.347 0.000 0.681 84 V HN 0.920 nan 8.190 nan 0.000 0.462 85 A N 0.037 122.785 122.820 -0.119 0.000 1.902 85 A HA -0.205 4.116 4.320 0.000 0.000 0.217 85 A C 2.155 179.716 177.584 -0.038 0.000 1.181 85 A CA 2.059 54.061 52.037 -0.058 0.000 0.623 85 A CB -0.529 18.442 19.000 -0.048 0.000 0.818 85 A HN 0.444 nan 8.150 nan 0.000 0.443 86 L N -0.170 121.022 121.223 -0.053 0.000 2.093 86 L HA -0.082 4.258 4.340 0.000 0.000 0.208 86 L C 2.483 179.345 176.870 -0.014 0.000 1.085 86 L CA 2.169 56.987 54.840 -0.037 0.000 0.755 86 L CB -0.550 41.487 42.059 -0.037 0.000 0.904 86 L HN 0.495 nan 8.230 nan 0.000 0.435 87 R N -0.505 119.987 120.500 -0.014 0.000 2.083 87 R HA -0.190 4.150 4.340 0.000 0.000 0.237 87 R C 1.787 178.102 176.300 0.026 0.000 1.137 87 R CA 2.043 58.156 56.100 0.021 0.000 0.951 87 R CB -0.435 29.893 30.300 0.047 0.000 0.851 87 R HN 0.378 nan 8.270 nan 0.000 0.434 88 D N 0.273 120.682 120.400 0.015 0.000 2.144 88 D HA -0.118 4.522 4.640 0.000 0.000 0.199 88 D C 1.704 178.036 176.300 0.053 0.000 0.984 88 D CA 1.470 55.488 54.000 0.030 0.000 0.834 88 D CB -0.190 40.622 40.800 0.020 0.000 0.955 88 D HN 0.428 nan 8.370 nan 0.000 0.465 89 A N 0.205 123.061 122.820 0.060 0.000 1.897 89 A HA -0.143 4.177 4.320 0.000 0.000 0.215 89 A C 2.482 180.109 177.584 0.073 0.000 1.181 89 A CA 1.050 53.147 52.037 0.100 0.000 0.620 89 A CB -0.842 18.185 19.000 0.046 0.000 0.821 89 A HN 0.340 nan 8.150 nan 0.000 0.443 90 C N -0.715 118.609 119.300 0.039 0.000 2.422 90 C HA 0.081 4.541 4.460 0.000 0.000 0.279 90 C C 3.197 178.211 174.990 0.041 0.000 1.305 90 C CA 0.553 59.592 59.018 0.035 0.000 1.757 90 C CB -1.370 26.383 27.740 0.022 0.000 1.962 90 C HN 0.688 nan 8.230 nan 0.000 0.499 91 A N 0.232 123.078 122.820 0.043 0.000 2.076 91 A HA -0.205 4.115 4.320 0.000 0.000 0.220 91 A C 2.068 179.678 177.584 0.043 0.000 1.160 91 A CA 1.460 53.521 52.037 0.041 0.000 0.653 91 A CB -0.501 18.523 19.000 0.041 0.000 0.801 91 A HN 0.723 nan 8.150 nan 0.000 0.455 92 E N -0.499 119.733 120.200 0.054 0.000 2.208 92 E HA 0.005 4.355 4.350 0.000 0.000 0.193 92 E C -0.188 176.443 176.600 0.051 0.000 0.988 92 E CA -0.141 56.292 56.400 0.055 0.000 0.828 92 E CB -0.167 29.579 29.700 0.077 0.000 0.763 92 E HN 0.618 nan 8.360 nan 0.000 0.478 93 L N 1.599 122.853 121.223 0.052 0.000 2.513 93 L HA -0.049 4.291 4.340 0.000 0.000 0.272 93 L C 1.624 178.518 176.870 0.040 0.000 1.187 93 L CA -0.183 54.685 54.840 0.047 0.000 0.895 93 L CB 0.730 42.815 42.059 0.043 0.000 1.147 93 L HN 0.067 nan 8.230 nan 0.000 0.483 94 S N 1.503 117.226 115.700 0.040 0.000 2.456 94 S HA 0.176 4.646 4.470 0.000 0.000 0.224 94 S C 0.878 175.502 174.600 0.040 0.000 1.035 94 S CA 0.090 58.312 58.200 0.037 0.000 0.940 94 S CB 0.214 63.434 63.200 0.034 0.000 0.799 94 S HN 0.658 nan 8.310 nan 0.000 0.508 95 A N 2.723 125.568 122.820 0.042 0.000 2.287 95 A HA 0.667 4.987 4.320 0.000 0.000 0.273 95 A C -2.567 175.048 177.584 0.052 0.000 1.091 95 A CA -1.687 50.379 52.037 0.048 0.000 0.817 95 A CB -0.631 18.397 19.000 0.046 0.000 1.069 95 A HN 0.291 nan 8.150 nan 0.000 0.492 96 P HA 0.250 nan 4.420 nan 0.000 0.266 96 P C -0.951 176.374 177.300 0.043 0.000 1.195 96 P CA 0.180 63.324 63.100 0.073 0.000 0.768 96 P CB 0.296 32.084 31.700 0.148 0.000 0.838 97 L N 4.688 125.917 121.223 0.010 0.000 2.349 97 L HA 0.530 4.871 4.340 0.000 0.000 0.278 97 L C -1.205 175.633 176.870 -0.055 0.000 0.996 97 L CA -0.246 54.588 54.840 -0.010 0.000 0.825 97 L CB 0.850 42.906 42.059 -0.004 0.000 1.243 97 L HN 0.218 nan 8.230 nan 0.000 0.412 98 I N 4.336 124.867 120.570 -0.065 0.000 2.362 98 I HA 0.382 4.552 4.170 0.000 0.000 0.289 98 I C -0.085 175.965 176.117 -0.111 0.000 0.994 98 I CA -0.529 60.702 61.300 -0.115 0.000 1.158 98 I CB 1.726 39.643 38.000 -0.139 0.000 1.315 98 I HN 0.639 nan 8.210 nan 0.000 0.451 99 E N 5.791 125.922 120.200 -0.116 0.000 2.289 99 E HA 0.458 4.808 4.350 0.000 0.000 0.278 99 E C -1.404 175.088 176.600 -0.180 0.000 1.032 99 E CA -0.427 55.893 56.400 -0.133 0.000 0.854 99 E CB 1.397 31.052 29.700 -0.076 0.000 1.046 99 E HN 0.351 nan 8.360 nan 0.000 0.409 100 V N 5.423 125.155 119.914 -0.303 0.000 2.588 100 V HA 0.296 4.416 4.120 0.000 0.000 0.304 100 V C -0.734 175.061 176.094 -0.499 0.000 1.042 100 V CA -0.781 61.293 62.300 -0.378 0.000 0.877 100 V CB 1.817 33.271 31.823 -0.615 0.000 0.996 100 V HN 0.700 nan 8.190 nan 0.000 0.425 101 H N 4.493 123.467 119.070 -0.161 0.000 2.529 101 H HA 0.486 5.042 4.556 -0.000 0.000 0.348 101 H C 0.637 175.918 175.328 -0.077 0.000 1.079 101 H CA -0.476 55.517 56.048 -0.091 0.000 1.198 101 H CB 2.723 32.452 29.762 -0.054 0.000 1.521 101 H HN 0.502 nan 8.280 nan 0.000 0.514 102 I N 1.261 121.874 120.570 0.072 0.000 2.202 102 I HA -0.184 3.986 4.170 0.000 0.000 0.242 102 I C 1.363 177.524 176.117 0.075 0.000 1.091 102 I CA 0.945 62.291 61.300 0.077 0.000 1.368 102 I CB 0.070 38.147 38.000 0.127 0.000 1.058 102 I HN 0.416 nan 8.210 nan 0.000 0.410 103 S N 0.668 116.419 115.700 0.085 0.000 2.693 103 S HA 0.187 4.658 4.470 0.000 0.000 0.276 103 S C 0.090 174.709 174.600 0.032 0.000 1.192 103 S CA -0.763 57.468 58.200 0.052 0.000 0.994 103 S CB 1.160 64.385 63.200 0.041 0.000 1.012 103 S HN 0.184 nan 8.310 nan 0.000 0.550 104 N N 1.255 119.961 118.700 0.009 0.000 2.415 104 N HA 0.102 4.842 4.740 0.000 0.000 0.250 104 N C 1.148 176.615 175.510 -0.071 0.000 1.127 104 N CA -0.361 52.688 53.050 -0.002 0.000 0.945 104 N CB 0.604 39.105 38.487 0.023 0.000 1.196 104 N HN 0.647 nan 8.380 nan 0.000 0.499 105 V N 1.653 121.454 119.914 -0.188 0.000 2.759 105 V HA -0.103 4.017 4.120 0.000 0.000 0.256 105 V C 1.474 177.347 176.094 -0.368 0.000 1.080 105 V CA 1.241 63.341 62.300 -0.332 0.000 1.101 105 V CB -0.768 30.745 31.823 -0.518 0.000 0.698 105 V HN 0.617 nan 8.190 nan 0.000 0.477 106 H N 0.883 119.882 119.070 -0.119 0.000 2.548 106 H HA 0.402 4.958 4.556 0.001 0.000 0.268 106 H C 2.047 177.319 175.328 -0.094 0.000 0.975 106 H CA 1.130 57.117 56.048 -0.103 0.000 1.195 106 H CB 0.340 30.056 29.762 -0.077 0.000 1.397 106 H HN 0.611 nan 8.280 nan 0.000 0.572 107 A N 0.760 123.578 122.820 -0.004 0.000 2.423 107 A HA 0.193 4.514 4.320 0.000 0.000 0.246 107 A C 1.280 178.823 177.584 -0.068 0.000 1.278 107 A CA -0.257 51.765 52.037 -0.024 0.000 0.903 107 A CB 0.246 19.240 19.000 -0.010 0.000 0.997 107 A HN 0.169 nan 8.150 nan 0.000 0.510 108 R N -0.404 120.023 120.500 -0.123 0.000 3.322 108 R HA 0.470 4.810 4.340 0.000 0.000 0.189 108 R C -0.696 175.459 176.300 -0.241 0.000 1.510 108 R CA -0.908 55.091 56.100 -0.169 0.000 0.827 108 R CB -0.045 30.140 30.300 -0.193 0.000 1.856 108 R HN 0.207 nan 8.270 nan 0.000 0.497 109 E N 1.253 121.219 120.200 -0.391 0.000 2.404 109 E HA -0.062 4.288 4.350 0.000 0.000 0.261 109 E C 0.413 176.675 176.600 -0.564 0.000 1.074 109 E CA 0.150 56.227 56.400 -0.538 0.000 0.917 109 E CB 0.625 29.749 29.700 -0.959 0.000 0.965 109 E HN 0.377 nan 8.360 nan 0.000 0.433 110 E N 1.121 121.101 120.200 -0.367 0.000 2.150 110 E HA -0.150 4.200 4.350 0.000 0.000 0.193 110 E C 1.295 177.783 176.600 -0.187 0.000 0.985 110 E CA 0.959 57.237 56.400 -0.203 0.000 0.814 110 E CB -0.144 29.515 29.700 -0.070 0.000 0.752 110 E HN 0.639 nan 8.360 nan 0.000 0.466 111 F N -0.697 119.185 119.950 -0.113 0.000 2.365 111 F HA 0.100 4.627 4.527 0.001 0.000 0.300 111 F C 1.611 177.236 175.800 -0.293 0.000 1.090 111 F CA 0.559 58.477 58.000 -0.137 0.000 1.408 111 F CB -0.437 38.496 39.000 -0.112 0.000 1.060 111 F HN -0.131 nan 8.300 nan 0.000 0.534 112 R N 0.532 120.647 120.500 -0.641 0.000 2.307 112 R HA 0.131 4.472 4.340 0.000 0.000 0.199 112 R C 1.544 177.643 176.300 -0.335 0.000 1.000 112 R CA 0.135 55.799 56.100 -0.727 0.000 1.023 112 R CB -0.215 29.689 30.300 -0.660 0.000 0.908 112 R HN 0.285 nan 8.270 nan 0.000 0.473 113 R N 0.115 120.483 120.500 -0.221 0.000 2.310 113 R HA 0.026 4.366 4.340 0.000 0.000 0.202 113 R C -0.040 176.281 176.300 0.035 0.000 0.933 113 R CA 0.279 56.303 56.100 -0.126 0.000 1.054 113 R CB -0.081 30.206 30.300 -0.022 0.000 0.985 113 R HN 0.210 nan 8.270 nan 0.000 0.489 114 H N -0.230 118.836 119.070 -0.006 0.000 2.466 114 H HA 0.315 4.871 4.556 0.000 0.000 0.338 114 H C -1.184 174.199 175.328 0.092 0.000 1.091 114 H CA -0.478 55.574 56.048 0.006 0.000 1.207 114 H CB 1.558 31.288 29.762 -0.054 0.000 1.466 114 H HN -0.158 nan 8.280 nan 0.000 0.493 115 S N 4.147 119.466 115.700 -0.635 0.000 2.532 115 S HA 0.191 4.662 4.470 0.000 0.000 0.299 115 S C -0.132 174.065 174.600 -0.672 0.000 1.105 115 S CA -0.599 57.326 58.200 -0.458 0.000 1.018 115 S CB 0.474 63.568 63.200 -0.177 0.000 1.021 115 S HN 0.699 nan 8.310 nan 0.000 0.483 116 Y N 3.557 123.668 120.300 -0.315 0.000 2.516 116 Y HA 0.190 4.741 4.550 0.000 0.000 0.291 116 Y C 1.651 177.504 175.900 -0.079 0.000 1.131 116 Y CA 0.864 58.892 58.100 -0.121 0.000 1.281 116 Y CB 0.020 38.488 38.460 0.015 0.000 1.013 116 Y HN 0.599 nan 8.280 nan 0.000 0.554 117 L N -2.030 119.219 121.223 0.044 0.000 2.249 117 L HA -0.093 4.247 4.340 0.000 0.000 0.207 117 L C 2.309 179.176 176.870 -0.006 0.000 1.090 117 L CA 0.557 55.410 54.840 0.022 0.000 0.802 117 L CB -0.479 41.581 42.059 0.001 0.000 0.947 117 L HN -0.016 nan 8.230 nan 0.000 0.453 118 S N 0.621 116.300 115.700 -0.035 0.000 2.365 118 S HA -0.120 4.350 4.470 0.000 0.000 0.225 118 S C -0.426 174.161 174.600 -0.022 0.000 1.039 118 S CA 1.650 59.830 58.200 -0.032 0.000 1.033 118 S CB -1.192 61.983 63.200 -0.042 0.000 0.887 118 S HN 0.309 nan 8.310 nan 0.000 0.447 119 P HA -0.007 nan 4.420 nan 0.000 0.222 119 P C 1.093 178.400 177.300 0.013 0.000 1.147 119 P CA 0.796 63.899 63.100 0.004 0.000 0.790 119 P CB -0.205 31.508 31.700 0.021 0.000 0.780 120 I N -5.637 114.943 120.570 0.016 0.000 4.057 120 I HA 0.381 4.551 4.170 0.000 0.000 0.334 120 I C 0.844 176.965 176.117 0.006 0.000 1.308 120 I CA -0.803 60.509 61.300 0.019 0.000 1.125 120 I CB -0.788 37.232 38.000 0.033 0.000 1.034 120 I HN -0.273 nan 8.210 nan 0.000 0.401 121 A N 0.848 123.663 122.820 -0.008 0.000 2.332 121 A HA 0.499 4.819 4.320 0.000 0.000 0.258 121 A C 1.349 178.910 177.584 -0.039 0.000 1.087 121 A CA 0.244 52.265 52.037 -0.027 0.000 0.802 121 A CB 0.084 19.060 19.000 -0.041 0.000 1.042 121 A HN 0.313 nan 8.150 nan 0.000 0.489 122 T N 0.666 115.186 114.554 -0.057 0.000 2.770 122 T HA 0.274 4.624 4.350 0.000 0.000 0.263 122 T C 0.974 175.590 174.700 -0.139 0.000 1.039 122 T CA 1.567 63.619 62.100 -0.080 0.000 1.142 122 T CB -0.178 68.642 68.868 -0.080 0.000 0.868 122 T HN 1.200 nan 8.240 nan 0.000 0.435 123 G N -0.414 108.278 108.800 -0.180 0.000 2.660 123 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 123 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 123 G C -2.075 172.734 174.900 -0.151 0.000 1.432 123 G CA -0.584 44.396 45.100 -0.200 0.000 0.807 123 G HN 0.128 nan 8.290 nan 0.000 0.485 124 V N 0.569 120.413 119.914 -0.116 0.000 2.686 124 V HA 0.542 4.662 4.120 0.000 0.000 0.306 124 V C -0.541 175.519 176.094 -0.057 0.000 1.065 124 V CA -0.530 61.731 62.300 -0.065 0.000 0.894 124 V CB 1.620 33.440 31.823 -0.005 0.000 1.004 124 V HN 0.662 nan 8.190 nan 0.000 0.424 125 I N 4.345 124.879 120.570 -0.059 0.000 2.433 125 I HA 0.679 4.849 4.170 0.000 0.000 0.292 125 I C -0.812 175.306 176.117 0.001 0.000 1.001 125 I CA -0.816 60.455 61.300 -0.048 0.000 1.119 125 I CB 2.098 40.043 38.000 -0.092 0.000 1.289 125 I HN 0.303 nan 8.210 nan 0.000 0.438 126 V N 4.428 124.360 119.914 0.030 0.000 2.760 126 V HA 0.599 4.719 4.120 0.000 0.000 0.309 126 V C 0.659 176.780 176.094 0.046 0.000 1.077 126 V CA 0.101 62.441 62.300 0.068 0.000 0.910 126 V CB 1.771 33.652 31.823 0.098 0.000 1.008 126 V HN 1.001 nan 8.190 nan 0.000 0.424 127 G N 3.924 112.752 108.800 0.046 0.000 2.184 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 127 G C 0.397 175.313 174.900 0.027 0.000 0.975 127 G CA 0.528 45.649 45.100 0.036 0.000 0.642 127 G HN 0.688 nan 8.290 nan 0.000 0.536 128 L N 0.873 122.108 121.223 0.020 0.000 2.783 128 L HA 0.451 4.791 4.340 0.000 0.000 0.236 128 L C 1.833 178.721 176.870 0.030 0.000 1.225 128 L CA 0.195 55.046 54.840 0.019 0.000 1.026 128 L CB -0.637 41.428 42.059 0.009 0.000 1.314 128 L HN 0.854 nan 8.230 nan 0.000 0.489 129 G N 1.773 110.597 108.800 0.040 0.000 2.601 129 G HA2 -0.366 3.595 3.960 0.000 0.000 0.261 129 G HA3 -0.366 3.595 3.960 0.000 0.000 0.261 129 G C 0.715 175.673 174.900 0.096 0.000 1.289 129 G CA 0.260 45.397 45.100 0.062 0.000 0.920 129 G HN 0.419 nan 8.290 nan 0.000 0.571 130 I N -1.973 118.676 120.570 0.132 0.000 2.756 130 I HA 0.032 4.202 4.170 0.000 0.000 0.262 130 I C 2.282 178.536 176.117 0.229 0.000 1.225 130 I CA 2.140 63.579 61.300 0.232 0.000 1.472 130 I CB -0.324 37.758 38.000 0.136 0.000 1.094 130 I HN 0.567 nan 8.210 nan 0.000 0.454 131 Q N 1.760 121.631 119.800 0.119 0.000 2.364 131 Q HA -0.078 4.262 4.340 0.000 0.000 0.207 131 Q C 2.226 178.271 176.000 0.075 0.000 0.970 131 Q CA 1.105 56.962 55.803 0.090 0.000 0.888 131 Q CB -0.136 28.634 28.738 0.053 0.000 0.951 131 Q HN 0.729 nan 8.270 nan 0.000 0.469 132 G N -0.274 108.549 108.800 0.039 0.000 2.442 132 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 132 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 132 G C 0.823 175.669 174.900 -0.089 0.000 1.141 132 G CA 0.745 45.810 45.100 -0.059 0.000 0.763 132 G HN 0.403 nan 8.290 nan 0.000 0.554 133 Y N 0.524 120.820 120.300 -0.007 0.000 2.200 133 Y HA 0.019 4.569 4.550 0.000 0.000 0.290 133 Y C 2.781 178.679 175.900 -0.004 0.000 1.137 133 Y CA 0.871 58.963 58.100 -0.013 0.000 1.163 133 Y CB -0.208 38.239 38.460 -0.023 0.000 0.988 133 Y HN 0.082 nan 8.280 nan 0.000 0.518 134 L N -0.832 120.488 121.223 0.162 0.000 2.109 134 L HA -0.169 4.171 4.340 0.000 0.000 0.207 134 L C 2.056 178.970 176.870 0.073 0.000 1.086 134 L CA 0.975 55.872 54.840 0.095 0.000 0.760 134 L CB -0.650 41.452 42.059 0.071 0.000 0.910 134 L HN 0.268 nan 8.230 nan 0.000 0.437 135 L N -0.108 121.152 121.223 0.061 0.000 2.156 135 L HA -0.092 4.248 4.340 0.000 0.000 0.208 135 L C 2.895 179.806 176.870 0.068 0.000 1.095 135 L CA 0.850 55.723 54.840 0.055 0.000 0.770 135 L CB -0.676 41.403 42.059 0.033 0.000 0.914 135 L HN 0.208 nan 8.230 nan 0.000 0.439 136 A N 0.260 123.105 122.820 0.043 0.000 1.930 136 A HA -0.142 4.178 4.320 0.000 0.000 0.217 136 A C 2.268 179.917 177.584 0.109 0.000 1.175 136 A CA 1.248 53.310 52.037 0.043 0.000 0.627 136 A CB -0.607 18.382 19.000 -0.018 0.000 0.815 136 A HN 0.330 nan 8.150 nan 0.000 0.443 137 L N -1.234 120.047 121.223 0.096 0.000 2.046 137 L HA -0.179 4.161 4.340 0.000 0.000 0.208 137 L C 2.813 179.741 176.870 0.096 0.000 1.077 137 L CA 1.727 56.621 54.840 0.090 0.000 0.747 137 L CB -0.362 41.737 42.059 0.068 0.000 0.896 137 L HN 0.410 nan 8.230 nan 0.000 0.432 138 R N -1.177 119.383 120.500 0.099 0.000 2.115 138 R HA -0.215 4.125 4.340 0.000 0.000 0.230 138 R C 2.358 178.733 176.300 0.126 0.000 1.111 138 R CA 1.246 57.401 56.100 0.091 0.000 0.976 138 R CB -0.250 30.097 30.300 0.078 0.000 0.870 138 R HN 0.302 nan 8.270 nan 0.000 0.445 139 Y N 0.826 121.155 120.300 0.047 0.000 2.181 139 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 139 Y C 1.689 177.656 175.900 0.112 0.000 1.146 139 Y CA 1.652 59.794 58.100 0.069 0.000 1.164 139 Y CB -0.110 38.338 38.460 -0.021 0.000 0.982 139 Y HN 0.005 nan 8.280 nan 0.000 0.515 140 L N -0.300 121.027 121.223 0.173 0.000 2.141 140 L HA -0.135 4.205 4.340 0.000 0.000 0.209 140 L C 2.740 179.624 176.870 0.024 0.000 1.094 140 L CA 0.913 55.811 54.840 0.097 0.000 0.763 140 L CB -0.877 41.260 42.059 0.129 0.000 0.908 140 L HN 0.313 nan 8.230 nan 0.000 0.437 141 A N -0.225 122.609 122.820 0.024 0.000 2.019 141 A HA -0.227 4.093 4.320 0.000 0.000 0.219 141 A C 2.204 179.765 177.584 -0.038 0.000 1.164 141 A CA 1.864 53.901 52.037 -0.001 0.000 0.644 141 A CB -0.279 18.726 19.000 0.009 0.000 0.805 141 A HN 0.374 nan 8.150 nan 0.000 0.449 142 E N -0.746 119.416 120.200 -0.063 0.000 2.140 142 E HA 0.021 4.371 4.350 0.000 0.000 0.191 142 E C 0.379 176.815 176.600 -0.272 0.000 0.973 142 E CA 0.354 56.666 56.400 -0.147 0.000 0.829 142 E CB 0.020 29.640 29.700 -0.133 0.000 0.781 142 E HN 0.711 nan 8.360 nan 0.000 0.466 143 H N -1.053 117.834 119.070 -0.304 0.000 2.458 143 H HA 0.635 5.191 4.556 -0.000 0.000 0.330 143 H C 0.052 175.299 175.328 -0.135 0.000 1.111 143 H CA 0.144 56.028 56.048 -0.273 0.000 1.245 143 H CB 1.225 30.693 29.762 -0.489 0.000 1.456 143 H HN 0.094 nan 8.280 nan 0.000 0.488 144 V N 0.000 119.913 119.914 -0.001 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.269 62.300 -0.053 0.000 1.235 144 V CB 0.000 nan 31.823 nan 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556