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 3lnr_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMGLFNAHAV AQQRADRIAT LLQSFADGQL DTAVGEAPAP GYERLYDSLR DATA SEQUENCE ALQRQLREQR AELQQVESLE AGLAEMSRQH EAGWIDQTIP AERLEGRAAR DATA SEQUENCE IAKGVNELVA AHIAVKMKVV SVVTAYGQGN FEPLMDRLPG KKAQITEAID DATA SEQUENCE GVRERLRG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.268 175.328 -0.101 0.000 0.993 0 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 0 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 1 M N 0.491 120.216 119.600 0.208 0.000 2.200 1 M HA 0.107 4.463 4.480 -0.207 0.000 0.265 1 M C 2.395 178.797 176.300 0.171 0.000 1.066 1 M CA 1.636 57.102 55.300 0.277 0.000 1.127 1 M CB -1.186 31.532 32.600 0.196 0.000 1.379 1 M HN 0.396 nan 8.290 nan 0.000 0.420 2 G N 0.182 109.025 108.800 0.071 0.000 2.422 2 G HA2 -0.167 3.669 3.960 -0.207 0.000 0.218 2 G HA3 -0.167 3.669 3.960 -0.207 0.000 0.218 2 G C 1.741 176.657 174.900 0.026 0.000 1.146 2 G CA 0.378 45.500 45.100 0.037 0.000 0.769 2 G HN 0.385 nan 8.290 nan 0.000 0.547 3 L N -0.793 120.413 121.223 -0.029 0.000 2.027 3 L HA 0.001 4.217 4.340 -0.207 0.000 0.206 3 L C 2.735 179.660 176.870 0.091 0.000 1.074 3 L CA 1.226 56.042 54.840 -0.041 0.000 0.745 3 L CB -0.282 41.686 42.059 -0.152 0.000 0.898 3 L HN 0.181 nan 8.230 nan 0.000 0.433 4 F N 0.216 120.257 119.950 0.152 0.000 2.126 4 F HA -0.285 4.151 4.527 -0.152 0.000 0.299 4 F C 2.596 178.469 175.800 0.121 0.000 1.096 4 F CA 1.682 59.769 58.000 0.145 0.000 1.255 4 F CB -1.119 37.936 39.000 0.092 0.000 0.997 4 F HN 0.294 nan 8.300 nan 0.000 0.479 5 N N 0.515 119.374 118.700 0.266 0.000 2.120 5 N HA -0.176 4.440 4.740 -0.207 0.000 0.188 5 N C 1.989 177.560 175.510 0.102 0.000 1.024 5 N CA 1.239 54.381 53.050 0.153 0.000 0.852 5 N CB -0.123 38.426 38.487 0.103 0.000 1.003 5 N HN 0.262 nan 8.380 nan 0.000 0.424 6 A N 0.296 123.152 122.820 0.059 0.000 1.908 6 A HA -0.173 4.023 4.320 -0.207 0.000 0.218 6 A C 1.868 179.427 177.584 -0.042 0.000 1.181 6 A CA 1.453 53.475 52.037 -0.026 0.000 0.627 6 A CB -0.965 17.973 19.000 -0.104 0.000 0.818 6 A HN 0.500 nan 8.150 nan 0.000 0.445 7 H N -0.798 118.325 119.070 0.088 0.000 2.357 7 H HA 0.102 4.527 4.556 -0.217 0.000 0.301 7 H C 2.470 177.849 175.328 0.086 0.000 1.082 7 H CA 1.408 57.512 56.048 0.094 0.000 1.342 7 H CB -0.057 29.778 29.762 0.121 0.000 1.389 7 H HN 0.522 nan 8.280 nan 0.000 0.511 8 A N 0.268 123.211 122.820 0.205 0.000 1.940 8 A HA -0.155 4.041 4.320 -0.207 0.000 0.219 8 A C 2.485 180.116 177.584 0.078 0.000 1.176 8 A CA 1.695 53.806 52.037 0.123 0.000 0.631 8 A CB -0.738 18.320 19.000 0.097 0.000 0.814 8 A HN 0.251 nan 8.150 nan 0.000 0.446 9 V N -0.440 119.510 119.914 0.060 0.000 2.323 9 V HA -0.167 3.829 4.120 -0.207 0.000 0.244 9 V C 3.039 179.148 176.094 0.024 0.000 1.041 9 V CA 1.727 64.040 62.300 0.021 0.000 1.025 9 V CB -1.168 30.656 31.823 0.001 0.000 0.656 9 V HN 0.597 nan 8.190 nan 0.000 0.451 10 A N -0.720 122.132 122.820 0.053 0.000 1.940 10 A HA -0.293 3.903 4.320 -0.207 0.000 0.219 10 A C 2.167 179.816 177.584 0.108 0.000 1.176 10 A CA 1.956 54.054 52.037 0.101 0.000 0.631 10 A CB -0.465 18.594 19.000 0.099 0.000 0.814 10 A HN 0.641 nan 8.150 nan 0.000 0.446 11 Q N -0.700 119.162 119.800 0.103 0.000 2.119 11 Q HA -0.247 3.969 4.340 -0.207 0.000 0.201 11 Q C 2.298 178.332 176.000 0.056 0.000 0.972 11 Q CA 1.712 57.568 55.803 0.090 0.000 0.847 11 Q CB -0.193 28.600 28.738 0.092 0.000 0.903 11 Q HN 1.003 nan 8.270 nan 0.000 0.433 12 Q N 0.024 119.846 119.800 0.036 0.000 2.187 12 Q HA -0.030 4.186 4.340 -0.207 0.000 0.199 12 Q C 1.787 177.788 176.000 0.001 0.000 0.957 12 Q CA 0.585 56.396 55.803 0.014 0.000 0.857 12 Q CB -0.042 28.698 28.738 0.002 0.000 0.929 12 Q HN 0.138 nan 8.270 nan 0.000 0.453 13 R N 0.822 121.312 120.500 -0.016 0.000 2.092 13 R HA 0.001 4.217 4.340 -0.207 0.000 0.231 13 R C 2.307 178.632 176.300 0.042 0.000 1.119 13 R CA 1.320 57.383 56.100 -0.061 0.000 0.970 13 R CB -0.529 29.620 30.300 -0.251 0.000 0.864 13 R HN 0.426 nan 8.270 nan 0.000 0.440 14 A N 1.490 124.362 122.820 0.087 0.000 1.930 14 A HA -0.199 3.997 4.320 -0.207 0.000 0.217 14 A C 1.825 179.437 177.584 0.047 0.000 1.175 14 A CA 1.723 53.820 52.037 0.101 0.000 0.627 14 A CB -0.442 18.621 19.000 0.105 0.000 0.815 14 A HN 0.311 nan 8.150 nan 0.000 0.443 15 D N -0.919 119.500 120.400 0.031 0.000 2.178 15 D HA -0.136 4.380 4.640 -0.207 0.000 0.201 15 D C 2.108 178.405 176.300 -0.005 0.000 0.980 15 D CA 1.190 55.196 54.000 0.011 0.000 0.842 15 D CB -0.045 40.761 40.800 0.010 0.000 0.948 15 D HN 0.400 nan 8.370 nan 0.000 0.472 16 R N -0.400 120.102 120.500 0.003 0.000 2.075 16 R HA 0.051 4.267 4.340 -0.207 0.000 0.232 16 R C 2.407 178.687 176.300 -0.034 0.000 1.126 16 R CA 1.029 57.127 56.100 -0.002 0.000 0.963 16 R CB -0.165 30.152 30.300 0.029 0.000 0.858 16 R HN 0.306 nan 8.270 nan 0.000 0.435 17 I N 0.272 120.829 120.570 -0.022 0.000 2.286 17 I HA -0.254 3.792 4.170 -0.207 0.000 0.248 17 I C 2.448 178.487 176.117 -0.130 0.000 1.115 17 I CA 1.122 62.361 61.300 -0.103 0.000 1.392 17 I CB -0.366 37.609 38.000 -0.042 0.000 1.065 17 I HN 0.226 nan 8.210 nan 0.000 0.418 18 A N 0.547 123.323 122.820 -0.072 0.000 1.877 18 A HA -0.193 4.003 4.320 -0.207 0.000 0.216 18 A C 2.394 179.918 177.584 -0.101 0.000 1.186 18 A CA 2.406 54.400 52.037 -0.072 0.000 0.620 18 A CB -1.088 17.892 19.000 -0.033 0.000 0.822 18 A HN 0.359 nan 8.150 nan 0.000 0.443 19 T N 0.106 114.606 114.554 -0.090 0.000 2.788 19 T HA -0.098 4.128 4.350 -0.207 0.000 0.268 19 T C 1.763 176.364 174.700 -0.164 0.000 1.044 19 T CA 1.391 63.435 62.100 -0.093 0.000 1.139 19 T CB -0.275 68.556 68.868 -0.061 0.000 0.867 19 T HN 0.192 nan 8.240 nan 0.000 0.454 20 L N 0.891 121.969 121.223 -0.242 0.000 2.005 20 L HA 0.088 4.304 4.340 -0.207 0.000 0.207 20 L C 2.296 178.704 176.870 -0.769 0.000 1.072 20 L CA 1.498 56.064 54.840 -0.458 0.000 0.744 20 L CB -0.970 40.819 42.059 -0.451 0.000 0.895 20 L HN 0.270 nan 8.230 nan 0.000 0.433 21 L N -1.328 119.559 121.223 -0.560 0.000 2.079 21 L HA -0.259 3.957 4.340 -0.207 0.000 0.210 21 L C 2.555 179.290 176.870 -0.225 0.000 1.081 21 L CA 1.149 55.727 54.840 -0.437 0.000 0.752 21 L CB -0.497 41.449 42.059 -0.189 0.000 0.896 21 L HN 0.355 nan 8.230 nan 0.000 0.433 22 Q N 0.470 120.169 119.800 -0.168 0.000 2.084 22 Q HA -0.179 4.037 4.340 -0.207 0.000 0.202 22 Q C 2.314 178.297 176.000 -0.029 0.000 0.978 22 Q CA 2.039 57.802 55.803 -0.067 0.000 0.844 22 Q CB -0.195 28.509 28.738 -0.055 0.000 0.898 22 Q HN 0.538 nan 8.270 nan 0.000 0.426 23 S N -0.953 114.700 115.700 -0.078 0.000 2.547 23 S HA -0.057 4.289 4.470 -0.207 0.000 0.235 23 S C 1.311 176.056 174.600 0.242 0.000 0.980 23 S CA 0.508 58.728 58.200 0.034 0.000 0.941 23 S CB -0.348 62.855 63.200 0.005 0.000 0.763 23 S HN 0.289 nan 8.310 nan 0.000 0.532 24 F N 1.801 121.744 119.950 -0.011 0.000 2.317 24 F HA 0.493 4.897 4.527 -0.206 0.000 0.290 24 F C 2.752 178.547 175.800 -0.009 0.000 1.075 24 F CA -0.685 57.307 58.000 -0.012 0.000 1.380 24 F CB -1.389 37.601 39.000 -0.018 0.000 1.093 24 F HN 0.299 nan 8.300 nan 0.000 0.524 25 A N 0.245 123.178 122.820 0.190 0.000 2.084 25 A HA -0.193 4.003 4.320 -0.207 0.000 0.221 25 A C 0.012 177.640 177.584 0.073 0.000 1.161 25 A CA 1.885 53.982 52.037 0.100 0.000 0.653 25 A CB -1.262 17.773 19.000 0.058 0.000 0.802 25 A HN 0.428 nan 8.150 nan 0.000 0.457 26 D N -3.847 116.602 120.400 0.082 0.000 2.513 26 D HA 0.436 4.952 4.640 -0.207 0.000 0.295 26 D C 0.758 177.093 176.300 0.058 0.000 1.202 26 D CA 0.052 54.086 54.000 0.056 0.000 0.849 26 D CB -0.046 40.778 40.800 0.040 0.000 1.116 26 D HN 0.318 nan 8.370 nan 0.000 0.502 27 G N 1.112 109.943 108.800 0.051 0.000 2.317 27 G HA2 -0.445 3.391 3.960 -0.207 0.000 0.265 27 G HA3 -0.445 3.391 3.960 -0.207 0.000 0.265 27 G C 0.519 175.445 174.900 0.043 0.000 0.983 27 G CA 0.398 45.517 45.100 0.033 0.000 0.641 27 G HN 0.541 nan 8.290 nan 0.000 0.556 28 Q N 0.223 120.073 119.800 0.084 0.000 2.962 28 Q HA 0.406 4.622 4.340 -0.207 0.000 0.251 28 Q C 1.226 177.298 176.000 0.120 0.000 1.380 28 Q CA -0.009 55.851 55.803 0.095 0.000 0.926 28 Q CB -0.208 28.594 28.738 0.105 0.000 1.704 28 Q HN 0.627 nan 8.270 nan 0.000 0.563 29 L N -0.564 120.675 121.223 0.026 0.000 2.769 29 L HA 0.124 4.340 4.340 -0.207 0.000 0.240 29 L C 0.503 177.348 176.870 -0.041 0.000 1.163 29 L CA -0.154 54.644 54.840 -0.069 0.000 0.962 29 L CB 0.167 42.133 42.059 -0.156 0.000 1.258 29 L HN 0.244 nan 8.230 nan 0.000 0.513 30 D N -0.572 119.833 120.400 0.008 0.000 2.369 30 D HA -0.050 4.466 4.640 -0.207 0.000 0.231 30 D C 1.284 177.602 176.300 0.031 0.000 0.967 30 D CA 0.745 54.750 54.000 0.009 0.000 0.905 30 D CB 0.076 40.882 40.800 0.010 0.000 1.044 30 D HN -0.003 nan 8.370 nan 0.000 0.487 31 T N 1.430 116.016 114.554 0.053 0.000 2.751 31 T HA 0.345 4.571 4.350 -0.207 0.000 0.279 31 T C 0.243 174.998 174.700 0.091 0.000 0.941 31 T CA -0.564 61.575 62.100 0.064 0.000 1.192 31 T CB -0.249 68.658 68.868 0.066 0.000 0.883 31 T HN 0.114 nan 8.240 nan 0.000 0.534 32 A N 5.066 127.931 122.820 0.075 0.000 2.507 32 A HA 0.473 4.669 4.320 -0.207 0.000 0.235 32 A C 0.907 178.561 177.584 0.117 0.000 1.070 32 A CA -0.213 51.879 52.037 0.092 0.000 0.768 32 A CB -0.029 19.012 19.000 0.067 0.000 1.011 32 A HN 1.384 nan 8.150 nan 0.000 0.502 33 V N 1.250 121.255 119.914 0.152 0.000 3.003 33 V HA 0.676 4.672 4.120 -0.207 0.000 0.305 33 V C 0.994 177.186 176.094 0.163 0.000 1.078 33 V CA -0.138 62.261 62.300 0.165 0.000 1.083 33 V CB 0.389 32.320 31.823 0.181 0.000 1.039 33 V HN 1.242 nan 8.190 nan 0.000 0.481 34 G N 2.821 111.724 108.800 0.173 0.000 2.580 34 G HA2 0.416 4.252 3.960 -0.207 0.000 0.225 34 G HA3 0.416 4.252 3.960 -0.207 0.000 0.225 34 G C -0.043 174.923 174.900 0.110 0.000 1.521 34 G CA -0.117 45.049 45.100 0.110 0.000 1.068 34 G HN 1.083 nan 8.290 nan 0.000 0.564 35 E N -0.848 119.347 120.200 -0.008 0.000 2.250 35 E HA 0.601 4.827 4.350 -0.207 0.000 0.265 35 E C -0.169 176.202 176.600 -0.382 0.000 1.033 35 E CA -0.786 55.560 56.400 -0.090 0.000 0.888 35 E CB 1.461 31.118 29.700 -0.072 0.000 1.151 35 E HN 0.495 nan 8.360 nan 0.000 0.412 36 A N 2.118 124.628 122.820 -0.516 0.000 2.483 36 A HA 0.163 4.359 4.320 -0.207 0.000 0.238 36 A C -1.566 175.701 177.584 -0.528 0.000 1.070 36 A CA -0.984 50.515 52.037 -0.896 0.000 0.770 36 A CB -0.296 18.466 19.000 -0.396 0.000 1.008 36 A HN 0.618 nan 8.150 nan 0.000 0.497 37 P HA 0.116 nan 4.420 nan 0.000 0.220 37 P C 0.193 177.353 177.300 -0.233 0.000 1.148 37 P CA 1.879 64.758 63.100 -0.369 0.000 0.803 37 P CB 0.201 31.615 31.700 -0.477 0.000 0.782 38 A N -3.070 119.654 122.820 -0.160 0.000 2.586 38 A HA 0.470 4.666 4.320 -0.207 0.000 0.291 38 A C -2.304 175.324 177.584 0.072 0.000 1.062 38 A CA -1.011 51.012 52.037 -0.024 0.000 0.666 38 A CB 0.057 19.065 19.000 0.013 0.000 1.281 38 A HN -0.290 nan 8.150 nan 0.000 0.421 39 P HA -0.201 nan 4.420 nan 0.000 0.219 39 P C 1.653 179.009 177.300 0.094 0.000 1.161 39 P CA 2.684 65.819 63.100 0.059 0.000 0.909 39 P CB 0.098 31.820 31.700 0.036 0.000 0.793 40 G N -2.430 106.443 108.800 0.122 0.000 2.501 40 G HA2 -0.240 3.596 3.960 -0.207 0.000 0.220 40 G HA3 -0.240 3.596 3.960 -0.207 0.000 0.220 40 G C 0.592 175.474 174.900 -0.029 0.000 1.114 40 G CA 0.642 45.761 45.100 0.032 0.000 0.757 40 G HN 0.313 nan 8.290 nan 0.000 0.559 41 Y N 0.030 120.348 120.300 0.030 0.000 2.507 41 Y HA 0.297 4.721 4.550 -0.210 0.000 0.254 41 Y C 2.216 178.199 175.900 0.139 0.000 1.171 41 Y CA -0.636 57.524 58.100 0.100 0.000 1.238 41 Y CB 0.275 38.804 38.460 0.115 0.000 1.148 41 Y HN 0.277 nan 8.280 nan 0.000 0.525 42 E N 0.605 120.920 120.200 0.192 0.000 2.047 42 E HA -0.209 4.017 4.350 -0.207 0.000 0.191 42 E C 2.079 178.777 176.600 0.163 0.000 0.987 42 E CA 0.838 57.328 56.400 0.149 0.000 0.799 42 E CB -0.020 29.726 29.700 0.077 0.000 0.752 42 E HN 0.348 nan 8.360 nan 0.000 0.449 43 R N 1.040 121.607 120.500 0.111 0.000 2.091 43 R HA -0.140 4.076 4.340 -0.207 0.000 0.238 43 R C 2.521 178.884 176.300 0.105 0.000 1.136 43 R CA 0.947 57.097 56.100 0.084 0.000 0.959 43 R CB -0.343 29.983 30.300 0.044 0.000 0.856 43 R HN 0.208 nan 8.270 nan 0.000 0.437 44 L N -0.153 121.147 121.223 0.129 0.000 2.012 44 L HA -0.243 3.973 4.340 -0.207 0.000 0.210 44 L C 1.901 178.846 176.870 0.125 0.000 1.073 44 L CA 1.679 56.590 54.840 0.118 0.000 0.748 44 L CB -0.375 41.774 42.059 0.150 0.000 0.891 44 L HN 0.270 nan 8.230 nan 0.000 0.431 45 Y N 0.176 120.530 120.300 0.090 0.000 2.274 45 Y HA -0.275 4.151 4.550 -0.207 0.000 0.290 45 Y C 2.411 178.355 175.900 0.073 0.000 1.145 45 Y CA 1.378 59.528 58.100 0.083 0.000 1.203 45 Y CB -0.139 38.369 38.460 0.080 0.000 0.984 45 Y HN 0.340 nan 8.280 nan 0.000 0.533 46 D N -0.773 119.740 120.400 0.188 0.000 2.097 46 D HA -0.162 4.354 4.640 -0.207 0.000 0.195 46 D C 2.255 178.603 176.300 0.081 0.000 0.989 46 D CA 1.611 55.682 54.000 0.118 0.000 0.827 46 D CB -0.355 40.499 40.800 0.089 0.000 0.966 46 D HN 0.161 nan 8.370 nan 0.000 0.456 47 S N 0.189 115.929 115.700 0.066 0.000 2.399 47 S HA -0.054 4.292 4.470 -0.207 0.000 0.231 47 S C 2.155 176.786 174.600 0.053 0.000 1.022 47 S CA 0.358 58.586 58.200 0.046 0.000 0.983 47 S CB -0.117 63.104 63.200 0.035 0.000 0.803 47 S HN 0.253 nan 8.310 nan 0.000 0.480 48 L N 0.900 122.147 121.223 0.041 0.000 2.046 48 L HA -0.115 4.101 4.340 -0.207 0.000 0.208 48 L C 2.713 179.678 176.870 0.158 0.000 1.077 48 L CA 1.272 56.166 54.840 0.090 0.000 0.747 48 L CB -0.422 41.591 42.059 -0.076 0.000 0.896 48 L HN 0.257 nan 8.230 nan 0.000 0.432 49 R N -0.196 120.367 120.500 0.104 0.000 2.075 49 R HA -0.119 4.097 4.340 -0.207 0.000 0.232 49 R C 2.419 178.735 176.300 0.027 0.000 1.126 49 R CA 1.283 57.432 56.100 0.082 0.000 0.963 49 R CB -0.478 29.873 30.300 0.085 0.000 0.858 49 R HN 0.339 nan 8.270 nan 0.000 0.435 50 A N 1.458 124.296 122.820 0.029 0.000 1.877 50 A HA -0.168 4.028 4.320 -0.207 0.000 0.216 50 A C 2.125 179.695 177.584 -0.022 0.000 1.186 50 A CA 1.086 53.126 52.037 0.005 0.000 0.620 50 A CB -0.521 18.488 19.000 0.015 0.000 0.822 50 A HN 0.224 nan 8.150 nan 0.000 0.443 51 L N -0.155 121.066 121.223 -0.003 0.000 1.989 51 L HA -0.243 3.973 4.340 -0.207 0.000 0.211 51 L C 2.614 179.371 176.870 -0.189 0.000 1.071 51 L CA 2.742 57.563 54.840 -0.033 0.000 0.749 51 L CB -0.745 41.358 42.059 0.073 0.000 0.890 51 L HN 0.619 nan 8.230 nan 0.000 0.431 52 Q N -0.633 118.973 119.800 -0.323 0.000 2.112 52 Q HA -0.307 3.909 4.340 -0.207 0.000 0.206 52 Q C 2.462 178.265 176.000 -0.329 0.000 0.987 52 Q CA 2.141 57.551 55.803 -0.656 0.000 0.858 52 Q CB -0.204 28.187 28.738 -0.579 0.000 0.905 52 Q HN 0.545 nan 8.270 nan 0.000 0.420 53 R N 0.041 120.437 120.500 -0.175 0.000 2.066 53 R HA -0.193 4.023 4.340 -0.207 0.000 0.232 53 R C 2.367 178.606 176.300 -0.101 0.000 1.131 53 R CA 1.831 57.866 56.100 -0.109 0.000 0.955 53 R CB -0.217 30.048 30.300 -0.059 0.000 0.851 53 R HN 0.369 nan 8.270 nan 0.000 0.432 54 Q N 0.402 120.145 119.800 -0.094 0.000 2.050 54 Q HA -0.153 4.063 4.340 -0.207 0.000 0.202 54 Q C 2.167 178.114 176.000 -0.088 0.000 0.980 54 Q CA 1.587 57.347 55.803 -0.072 0.000 0.840 54 Q CB -0.047 28.659 28.738 -0.052 0.000 0.898 54 Q HN 0.450 nan 8.270 nan 0.000 0.424 55 L N 0.211 121.353 121.223 -0.135 0.000 2.131 55 L HA -0.173 4.043 4.340 -0.207 0.000 0.210 55 L C 2.815 179.613 176.870 -0.121 0.000 1.092 55 L CA 1.086 55.845 54.840 -0.134 0.000 0.759 55 L CB -0.399 41.537 42.059 -0.205 0.000 0.903 55 L HN 0.263 nan 8.230 nan 0.000 0.435 56 R N 0.463 120.879 120.500 -0.139 0.000 2.062 56 R HA -0.171 4.045 4.340 -0.207 0.000 0.231 56 R C 2.109 178.369 176.300 -0.066 0.000 1.136 56 R CA 1.685 57.722 56.100 -0.103 0.000 0.948 56 R CB -0.052 30.184 30.300 -0.107 0.000 0.845 56 R HN 0.409 nan 8.270 nan 0.000 0.430 57 E N 0.148 120.312 120.200 -0.059 0.000 2.077 57 E HA -0.248 3.978 4.350 -0.207 0.000 0.193 57 E C 2.123 178.702 176.600 -0.035 0.000 0.989 57 E CA 1.167 57.542 56.400 -0.041 0.000 0.800 57 E CB -0.096 29.582 29.700 -0.036 0.000 0.746 57 E HN 0.408 nan 8.360 nan 0.000 0.452 58 Q N 0.769 120.545 119.800 -0.039 0.000 2.181 58 Q HA -0.195 4.021 4.340 -0.207 0.000 0.205 58 Q C 2.210 178.194 176.000 -0.028 0.000 0.980 58 Q CA 1.269 57.053 55.803 -0.031 0.000 0.862 58 Q CB 0.033 28.751 28.738 -0.033 0.000 0.905 58 Q HN 0.082 nan 8.270 nan 0.000 0.429 59 R N -0.644 119.835 120.500 -0.034 0.000 2.115 59 R HA -0.070 4.146 4.340 -0.207 0.000 0.226 59 R C 2.015 178.302 176.300 -0.022 0.000 1.100 59 R CA 1.019 57.102 56.100 -0.027 0.000 0.980 59 R CB -0.170 30.110 30.300 -0.033 0.000 0.875 59 R HN 0.259 nan 8.270 nan 0.000 0.445 60 A N 1.216 124.021 122.820 -0.024 0.000 1.877 60 A HA -0.177 4.019 4.320 -0.207 0.000 0.216 60 A C 1.890 179.465 177.584 -0.015 0.000 1.186 60 A CA 1.559 53.585 52.037 -0.018 0.000 0.620 60 A CB -0.432 18.556 19.000 -0.020 0.000 0.822 60 A HN 0.483 nan 8.150 nan 0.000 0.443 61 E N -0.222 119.969 120.200 -0.015 0.000 2.077 61 E HA -0.146 4.080 4.350 -0.207 0.000 0.193 61 E C 1.936 178.530 176.600 -0.010 0.000 0.989 61 E CA 1.159 57.552 56.400 -0.012 0.000 0.800 61 E CB -0.289 29.404 29.700 -0.013 0.000 0.746 61 E HN 0.635 nan 8.360 nan 0.000 0.452 62 L N 0.511 121.727 121.223 -0.011 0.000 2.141 62 L HA -0.193 4.023 4.340 -0.207 0.000 0.209 62 L C 2.583 179.448 176.870 -0.008 0.000 1.094 62 L CA 0.904 55.739 54.840 -0.009 0.000 0.763 62 L CB -0.249 41.805 42.059 -0.009 0.000 0.908 62 L HN 0.136 nan 8.230 nan 0.000 0.437 63 Q N -0.337 119.458 119.800 -0.009 0.000 2.079 63 Q HA -0.252 3.964 4.340 -0.207 0.000 0.200 63 Q C 2.239 178.236 176.000 -0.006 0.000 0.974 63 Q CA 1.530 57.328 55.803 -0.007 0.000 0.840 63 Q CB 0.065 28.798 28.738 -0.008 0.000 0.898 63 Q HN 0.301 nan 8.270 nan 0.000 0.430 64 Q N -0.524 119.272 119.800 -0.007 0.000 1.985 64 Q HA -0.180 4.036 4.340 -0.207 0.000 0.207 64 Q C 1.955 177.952 176.000 -0.005 0.000 0.996 64 Q CA 2.102 57.901 55.803 -0.006 0.000 0.851 64 Q CB -0.396 28.338 28.738 -0.007 0.000 0.921 64 Q HN 0.288 nan 8.270 nan 0.000 0.418 65 V N 0.697 120.607 119.914 -0.006 0.000 2.660 65 V HA -0.262 3.734 4.120 -0.207 0.000 0.257 65 V C 2.105 178.196 176.094 -0.005 0.000 1.088 65 V CA 2.096 64.393 62.300 -0.005 0.000 1.106 65 V CB -0.675 31.145 31.823 -0.006 0.000 0.686 65 V HN 0.445 nan 8.190 nan 0.000 0.481 66 E N 0.061 120.258 120.200 -0.005 0.000 2.112 66 E HA -0.140 4.086 4.350 -0.207 0.000 0.190 66 E C 2.283 178.881 176.600 -0.003 0.000 0.979 66 E CA 1.133 57.530 56.400 -0.004 0.000 0.814 66 E CB 0.012 29.709 29.700 -0.003 0.000 0.762 66 E HN 0.585 nan 8.360 nan 0.000 0.460 67 S N 0.611 116.309 115.700 -0.003 0.000 2.436 67 S HA -0.081 4.265 4.470 -0.207 0.000 0.228 67 S C 1.684 176.283 174.600 -0.003 0.000 1.014 67 S CA 0.372 58.571 58.200 -0.003 0.000 0.950 67 S CB -0.106 63.093 63.200 -0.003 0.000 0.784 67 S HN 0.244 nan 8.310 nan 0.000 0.504 68 L N 2.276 123.497 121.223 -0.004 0.000 2.056 68 L HA 0.020 4.236 4.340 -0.207 0.000 0.207 68 L C 2.192 179.058 176.870 -0.007 0.000 1.078 68 L CA 1.879 56.716 54.840 -0.006 0.000 0.749 68 L CB -0.732 41.323 42.059 -0.006 0.000 0.901 68 L HN 0.281 nan 8.230 nan 0.000 0.433 69 E N -0.656 119.540 120.200 -0.006 0.000 2.077 69 E HA -0.233 3.993 4.350 -0.207 0.000 0.193 69 E C 2.053 178.650 176.600 -0.005 0.000 0.989 69 E CA 1.160 57.556 56.400 -0.007 0.000 0.800 69 E CB -0.128 29.569 29.700 -0.005 0.000 0.746 69 E HN 0.619 nan 8.360 nan 0.000 0.452 70 A N 0.741 123.559 122.820 -0.003 0.000 1.873 70 A HA -0.074 4.122 4.320 -0.207 0.000 0.215 70 A C 2.443 180.027 177.584 0.000 0.000 1.186 70 A CA 1.673 53.710 52.037 -0.000 0.000 0.616 70 A CB -1.253 17.747 19.000 0.001 0.000 0.823 70 A HN 0.450 nan 8.150 nan 0.000 0.442 71 G N -0.088 108.712 108.800 -0.001 0.000 2.440 71 G HA2 -0.192 3.644 3.960 -0.207 0.000 0.218 71 G HA3 -0.192 3.644 3.960 -0.207 0.000 0.218 71 G C 1.509 176.405 174.900 -0.006 0.000 1.154 71 G CA 1.317 46.416 45.100 -0.000 0.000 0.767 71 G HN 0.508 nan 8.290 nan 0.000 0.552 72 L N 1.443 122.657 121.223 -0.014 0.000 2.017 72 L HA 0.125 4.341 4.340 -0.207 0.000 0.208 72 L C 3.076 179.931 176.870 -0.024 0.000 1.073 72 L CA 2.295 57.119 54.840 -0.028 0.000 0.745 72 L CB -0.876 41.167 42.059 -0.027 0.000 0.894 72 L HN 0.240 nan 8.230 nan 0.000 0.432 73 A N -0.679 122.134 122.820 -0.011 0.000 1.908 73 A HA -0.277 3.919 4.320 -0.207 0.000 0.218 73 A C 2.257 179.847 177.584 0.010 0.000 1.181 73 A CA 1.867 53.903 52.037 -0.003 0.000 0.627 73 A CB -0.822 18.179 19.000 0.001 0.000 0.818 73 A HN 0.588 nan 8.150 nan 0.000 0.445 74 E N -0.212 119.996 120.200 0.014 0.000 2.051 74 E HA -0.216 4.010 4.350 -0.207 0.000 0.192 74 E C 2.003 178.634 176.600 0.052 0.000 0.991 74 E CA 1.830 58.249 56.400 0.031 0.000 0.799 74 E CB -0.414 29.302 29.700 0.026 0.000 0.748 74 E HN 0.595 nan 8.360 nan 0.000 0.449 75 M N -0.364 119.253 119.600 0.029 0.000 2.117 75 M HA -0.163 4.193 4.480 -0.207 0.000 0.262 75 M C 2.054 178.363 176.300 0.014 0.000 1.065 75 M CA 1.857 57.175 55.300 0.030 0.000 1.114 75 M CB -0.078 32.481 32.600 -0.067 0.000 1.361 75 M HN 0.068 nan 8.290 nan 0.000 0.408 76 S N 0.300 115.984 115.700 -0.027 0.000 2.370 76 S HA -0.152 4.194 4.470 -0.207 0.000 0.226 76 S C 1.794 176.432 174.600 0.064 0.000 1.033 76 S CA 1.393 59.584 58.200 -0.014 0.000 1.011 76 S CB -0.328 62.860 63.200 -0.020 0.000 0.852 76 S HN 0.436 nan 8.310 nan 0.000 0.457 77 R N 1.393 121.937 120.500 0.074 0.000 2.066 77 R HA 0.057 4.273 4.340 -0.207 0.000 0.232 77 R C 2.629 179.024 176.300 0.159 0.000 1.131 77 R CA 1.193 57.349 56.100 0.095 0.000 0.955 77 R CB -0.554 29.792 30.300 0.078 0.000 0.851 77 R HN 0.356 nan 8.270 nan 0.000 0.432 78 Q N -0.265 119.661 119.800 0.210 0.000 2.061 78 Q HA -0.201 4.015 4.340 -0.207 0.000 0.204 78 Q C 2.088 178.267 176.000 0.299 0.000 0.984 78 Q CA 1.659 57.655 55.803 0.321 0.000 0.846 78 Q CB -0.460 28.473 28.738 0.325 0.000 0.902 78 Q HN 0.663 nan 8.270 nan 0.000 0.421 79 H N 0.417 119.539 119.070 0.086 0.000 2.423 79 H HA -0.048 4.384 4.556 -0.207 0.000 0.297 79 H C 1.830 177.140 175.328 -0.030 0.000 1.075 79 H CA 0.852 56.913 56.048 0.022 0.000 1.342 79 H CB 0.347 30.117 29.762 0.013 0.000 1.395 79 H HN 0.429 nan 8.280 nan 0.000 0.530 80 E N 0.634 120.899 120.200 0.108 0.000 2.204 80 E HA -0.069 4.157 4.350 -0.207 0.000 0.194 80 E C 1.913 178.493 176.600 -0.034 0.000 0.989 80 E CA 0.587 57.004 56.400 0.028 0.000 0.824 80 E CB 0.131 29.852 29.700 0.035 0.000 0.756 80 E HN 0.347 nan 8.360 nan 0.000 0.477 81 A N 0.169 122.969 122.820 -0.034 0.000 2.278 81 A HA 0.328 4.524 4.320 -0.207 0.000 0.212 81 A C 1.628 178.881 177.584 -0.552 0.000 1.213 81 A CA 0.630 52.579 52.037 -0.146 0.000 0.840 81 A CB -0.256 18.806 19.000 0.103 0.000 0.866 81 A HN 0.304 nan 8.150 nan 0.000 0.489 82 G N -2.101 106.441 108.800 -0.431 0.000 2.159 82 G HA2 -0.294 3.542 3.960 -0.207 0.000 0.256 82 G HA3 -0.294 3.542 3.960 -0.207 0.000 0.256 82 G C 0.032 174.536 174.900 -0.660 0.000 0.977 82 G CA 0.219 44.988 45.100 -0.552 0.000 0.652 82 G HN 0.599 nan 8.290 nan 0.000 0.531 83 W N 1.551 122.779 121.300 -0.120 0.000 1.518 83 W HA 0.517 5.053 4.660 -0.207 0.000 0.426 83 W C 1.941 178.274 176.519 -0.310 0.000 0.675 83 W CA -0.602 56.661 57.345 -0.137 0.000 1.936 83 W CB -0.447 28.979 29.460 -0.057 0.000 1.749 83 W HN 0.371 nan 8.180 nan 0.000 0.247 84 I N -2.284 118.086 120.570 -0.334 0.000 3.164 84 I HA -0.144 3.902 4.170 -0.207 0.000 0.278 84 I C 0.817 176.775 176.117 -0.264 0.000 1.320 84 I CA 1.011 61.906 61.300 -0.675 0.000 1.422 84 I CB -0.073 37.695 38.000 -0.388 0.000 1.066 84 I HN 0.037 nan 8.210 nan 0.000 0.503 85 D N 0.651 121.029 120.400 -0.036 0.000 2.339 85 D HA 0.038 4.554 4.640 -0.207 0.000 0.217 85 D C 0.776 177.143 176.300 0.113 0.000 1.050 85 D CA 0.408 54.441 54.000 0.055 0.000 0.856 85 D CB 0.100 40.938 40.800 0.064 0.000 0.922 85 D HN 0.401 nan 8.370 nan 0.000 0.518 86 Q N 0.602 120.502 119.800 0.167 0.000 2.373 86 Q HA 0.295 4.511 4.340 -0.207 0.000 0.255 86 Q C 0.740 176.889 176.000 0.249 0.000 0.980 86 Q CA 0.246 56.171 55.803 0.203 0.000 0.882 86 Q CB 1.176 30.054 28.738 0.234 0.000 1.249 86 Q HN 0.186 nan 8.270 nan 0.000 0.438 87 T N -2.443 112.191 114.554 0.133 0.000 2.841 87 T HA 0.676 4.902 4.350 -0.207 0.000 0.296 87 T C 0.041 174.767 174.700 0.044 0.000 1.166 87 T CA -0.847 61.304 62.100 0.085 0.000 1.007 87 T CB 0.711 69.621 68.868 0.069 0.000 1.253 87 T HN 0.397 nan 8.240 nan 0.000 0.511 88 I N 1.959 122.540 120.570 0.019 0.000 2.441 88 I HA 0.285 4.331 4.170 -0.207 0.000 0.287 88 I C -2.206 173.919 176.117 0.013 0.000 1.049 88 I CA -2.363 58.943 61.300 0.009 0.000 1.381 88 I CB 1.182 39.180 38.000 -0.003 0.000 1.409 88 I HN 0.452 nan 8.210 nan 0.000 0.523 89 P HA 0.087 nan 4.420 nan 0.000 0.263 89 P C 0.377 177.681 177.300 0.006 0.000 1.601 89 P CA 0.001 63.107 63.100 0.010 0.000 1.161 89 P CB 0.710 32.414 31.700 0.008 0.000 1.730 90 A N 3.234 126.058 122.820 0.007 0.000 2.019 90 A HA -0.203 3.993 4.320 -0.207 0.000 0.219 90 A C 1.889 179.475 177.584 0.003 0.000 1.164 90 A CA 1.415 53.455 52.037 0.005 0.000 0.644 90 A CB -0.586 18.417 19.000 0.006 0.000 0.805 90 A HN 0.317 nan 8.150 nan 0.000 0.449 91 E N 0.460 120.663 120.200 0.004 0.000 2.097 91 E HA -0.212 4.014 4.350 -0.207 0.000 0.196 91 E C 1.865 178.465 176.600 0.001 0.000 1.000 91 E CA 1.611 58.013 56.400 0.003 0.000 0.804 91 E CB -0.209 29.493 29.700 0.003 0.000 0.740 91 E HN 0.705 nan 8.360 nan 0.000 0.454 92 R N 0.387 120.887 120.500 0.001 0.000 2.334 92 R HA 0.221 4.437 4.340 -0.207 0.000 0.220 92 R C 0.319 176.618 176.300 -0.001 0.000 0.917 92 R CA 0.105 56.204 56.100 -0.000 0.000 1.073 92 R CB -0.196 30.104 30.300 -0.000 0.000 1.056 92 R HN 0.184 nan 8.270 nan 0.000 0.506 93 L N 1.258 122.481 121.223 -0.001 0.000 2.335 93 L HA 0.447 4.663 4.340 -0.207 0.000 0.268 93 L C -0.000 176.869 176.870 -0.002 0.000 1.016 93 L CA -0.945 53.894 54.840 -0.002 0.000 0.805 93 L CB 1.557 43.615 42.059 -0.001 0.000 1.311 93 L HN 0.148 nan 8.230 nan 0.000 0.456 94 E N -0.804 119.394 120.200 -0.003 0.000 2.388 94 E HA 0.552 4.778 4.350 -0.207 0.000 0.280 94 E C -0.309 176.288 176.600 -0.004 0.000 1.019 94 E CA -0.469 55.929 56.400 -0.003 0.000 0.806 94 E CB 1.629 31.327 29.700 -0.004 0.000 1.246 94 E HN 0.720 nan 8.360 nan 0.000 0.443 95 G N 1.872 110.669 108.800 -0.004 0.000 2.531 95 G HA2 -0.427 3.409 3.960 -0.207 0.000 0.274 95 G HA3 -0.427 3.409 3.960 -0.207 0.000 0.274 95 G C 0.751 175.649 174.900 -0.003 0.000 1.159 95 G CA 0.908 46.006 45.100 -0.004 0.000 0.969 95 G HN 0.718 nan 8.290 nan 0.000 0.554 96 R N 0.824 121.321 120.500 -0.004 0.000 2.080 96 R HA 0.161 4.377 4.340 -0.207 0.000 0.236 96 R C 3.185 179.483 176.300 -0.003 0.000 1.137 96 R CA 3.522 59.620 56.100 -0.004 0.000 0.943 96 R CB -1.277 29.021 30.300 -0.004 0.000 0.846 96 R HN 1.458 nan 8.270 nan 0.000 0.431 97 A N 0.282 123.099 122.820 -0.004 0.000 1.917 97 A HA -0.121 4.075 4.320 -0.207 0.000 0.219 97 A C 2.414 179.996 177.584 -0.003 0.000 1.182 97 A CA 2.157 54.192 52.037 -0.004 0.000 0.633 97 A CB -1.221 17.776 19.000 -0.004 0.000 0.819 97 A HN 0.535 nan 8.150 nan 0.000 0.448 98 A N -0.558 122.260 122.820 -0.002 0.000 1.933 98 A HA -0.176 4.020 4.320 -0.207 0.000 0.218 98 A C 2.262 179.846 177.584 0.000 0.000 1.175 98 A CA 1.632 53.668 52.037 -0.001 0.000 0.628 98 A CB -0.439 18.561 19.000 -0.001 0.000 0.814 98 A HN 0.563 nan 8.150 nan 0.000 0.444 99 R N -0.739 119.761 120.500 -0.000 0.000 2.090 99 R HA 0.053 4.269 4.340 -0.207 0.000 0.228 99 R C 1.985 178.285 176.300 0.001 0.000 1.110 99 R CA 1.338 57.438 56.100 0.001 0.000 0.973 99 R CB -0.381 29.919 30.300 0.000 0.000 0.869 99 R HN 0.569 nan 8.270 nan 0.000 0.440 100 I N 0.530 121.099 120.570 -0.001 0.000 2.226 100 I HA -0.271 3.775 4.170 -0.207 0.000 0.245 100 I C 2.574 178.690 176.117 -0.002 0.000 1.100 100 I CA 1.195 62.494 61.300 -0.002 0.000 1.374 100 I CB -0.418 37.580 38.000 -0.004 0.000 1.057 100 I HN 0.201 nan 8.210 nan 0.000 0.413 101 A N 1.025 123.844 122.820 -0.002 0.000 1.883 101 A HA -0.242 3.954 4.320 -0.207 0.000 0.217 101 A C 2.325 179.910 177.584 0.001 0.000 1.186 101 A CA 1.756 53.792 52.037 -0.003 0.000 0.624 101 A CB -0.501 18.498 19.000 -0.001 0.000 0.822 101 A HN 0.323 nan 8.150 nan 0.000 0.444 102 K N -0.844 119.558 120.400 0.004 0.000 2.097 102 K HA -0.095 4.101 4.320 -0.207 0.000 0.206 102 K C 2.135 178.740 176.600 0.009 0.000 1.049 102 K CA 0.971 57.262 56.287 0.008 0.000 0.933 102 K CB -0.455 32.050 32.500 0.007 0.000 0.717 102 K HN 0.487 nan 8.250 nan 0.000 0.442 103 G N 1.247 110.051 108.800 0.006 0.000 2.446 103 G HA2 -0.241 3.595 3.960 -0.207 0.000 0.217 103 G HA3 -0.241 3.595 3.960 -0.207 0.000 0.217 103 G C 1.598 176.504 174.900 0.010 0.000 1.168 103 G CA 0.850 45.955 45.100 0.008 0.000 0.771 103 G HN 0.095 nan 8.290 nan 0.000 0.551 104 V N 1.615 121.531 119.914 0.003 0.000 2.295 104 V HA -0.209 3.787 4.120 -0.207 0.000 0.246 104 V C 2.694 178.789 176.094 0.002 0.000 1.049 104 V CA 1.956 64.254 62.300 -0.004 0.000 1.024 104 V CB -0.518 31.292 31.823 -0.022 0.000 0.648 104 V HN 0.327 nan 8.190 nan 0.000 0.447 105 N N -0.098 118.606 118.700 0.007 0.000 2.166 105 N HA -0.156 4.460 4.740 -0.207 0.000 0.186 105 N C 1.845 177.377 175.510 0.037 0.000 1.019 105 N CA 1.192 54.256 53.050 0.023 0.000 0.856 105 N CB -0.277 38.225 38.487 0.026 0.000 0.993 105 N HN 0.460 nan 8.380 nan 0.000 0.426 106 E N 0.680 120.898 120.200 0.029 0.000 2.107 106 E HA -0.062 4.164 4.350 -0.207 0.000 0.191 106 E C 2.019 178.644 176.600 0.042 0.000 0.982 106 E CA 0.155 56.574 56.400 0.030 0.000 0.809 106 E CB -0.400 29.312 29.700 0.020 0.000 0.756 106 E HN 0.210 nan 8.360 nan 0.000 0.459 107 L N 0.602 121.855 121.223 0.050 0.000 1.994 107 L HA -0.144 4.072 4.340 -0.207 0.000 0.208 107 L C 2.248 179.211 176.870 0.155 0.000 1.071 107 L CA 1.439 56.331 54.840 0.086 0.000 0.745 107 L CB -0.643 41.462 42.059 0.078 0.000 0.892 107 L HN -0.090 nan 8.230 nan 0.000 0.431 108 V N 0.129 120.114 119.914 0.119 0.000 2.358 108 V HA -0.251 3.745 4.120 -0.207 0.000 0.246 108 V C 2.828 179.014 176.094 0.154 0.000 1.047 108 V CA 1.455 63.844 62.300 0.148 0.000 1.035 108 V CB -1.423 30.450 31.823 0.083 0.000 0.658 108 V HN 0.613 nan 8.190 nan 0.000 0.452 109 A N 0.265 123.147 122.820 0.104 0.000 1.917 109 A HA -0.217 3.979 4.320 -0.207 0.000 0.219 109 A C 2.440 180.057 177.584 0.055 0.000 1.182 109 A CA 2.373 54.457 52.037 0.078 0.000 0.633 109 A CB -0.815 18.217 19.000 0.054 0.000 0.819 109 A HN 0.593 nan 8.150 nan 0.000 0.448 110 A N -1.444 121.396 122.820 0.033 0.000 1.902 110 A HA -0.196 4.000 4.320 -0.207 0.000 0.217 110 A C 2.092 179.633 177.584 -0.072 0.000 1.181 110 A CA 1.593 53.607 52.037 -0.038 0.000 0.623 110 A CB -0.904 18.044 19.000 -0.087 0.000 0.818 110 A HN 0.682 nan 8.150 nan 0.000 0.443 111 H N -0.546 118.534 119.070 0.017 0.000 2.357 111 H HA -0.023 4.409 4.556 -0.207 0.000 0.301 111 H C 2.149 177.486 175.328 0.015 0.000 1.082 111 H CA 1.757 57.814 56.048 0.015 0.000 1.342 111 H CB -0.155 29.619 29.762 0.020 0.000 1.389 111 H HN 0.473 nan 8.280 nan 0.000 0.511 112 I N 0.537 121.193 120.570 0.142 0.000 2.252 112 I HA -0.226 3.820 4.170 -0.207 0.000 0.245 112 I C 2.825 178.966 176.117 0.039 0.000 1.102 112 I CA 0.847 62.196 61.300 0.081 0.000 1.385 112 I CB -0.288 37.759 38.000 0.078 0.000 1.064 112 I HN 0.142 nan 8.210 nan 0.000 0.414 113 A N 0.433 123.269 122.820 0.027 0.000 1.948 113 A HA -0.187 4.009 4.320 -0.207 0.000 0.220 113 A C 2.427 180.007 177.584 -0.006 0.000 1.177 113 A CA 1.909 53.949 52.037 0.005 0.000 0.636 113 A CB -0.995 18.002 19.000 -0.005 0.000 0.815 113 A HN 0.264 nan 8.150 nan 0.000 0.449 114 V N -0.065 119.842 119.914 -0.010 0.000 2.343 114 V HA -0.285 3.711 4.120 -0.207 0.000 0.247 114 V C 2.458 178.547 176.094 -0.008 0.000 1.051 114 V CA 2.444 64.734 62.300 -0.016 0.000 1.036 114 V CB -0.645 31.165 31.823 -0.021 0.000 0.654 114 V HN 0.585 nan 8.190 nan 0.000 0.451 115 K N -0.675 119.729 120.400 0.007 0.000 2.057 115 K HA -0.112 4.084 4.320 -0.207 0.000 0.206 115 K C 2.200 178.790 176.600 -0.016 0.000 1.050 115 K CA 1.477 57.763 56.287 -0.002 0.000 0.935 115 K CB -0.274 32.230 32.500 0.007 0.000 0.715 115 K HN 0.353 nan 8.250 nan 0.000 0.439 116 M N 0.845 120.438 119.600 -0.011 0.000 2.082 116 M HA -0.235 4.121 4.480 -0.207 0.000 0.258 116 M C 2.269 178.553 176.300 -0.027 0.000 1.069 116 M CA 1.558 56.848 55.300 -0.017 0.000 1.102 116 M CB -0.172 32.422 32.600 -0.009 0.000 1.336 116 M HN -0.064 nan 8.290 nan 0.000 0.404 117 K N 0.284 120.668 120.400 -0.028 0.000 2.097 117 K HA -0.078 4.118 4.320 -0.207 0.000 0.206 117 K C 1.487 178.050 176.600 -0.061 0.000 1.049 117 K CA 1.335 57.599 56.287 -0.038 0.000 0.933 117 K CB -0.520 31.961 32.500 -0.032 0.000 0.717 117 K HN 0.154 nan 8.250 nan 0.000 0.442 118 V N -0.152 119.727 119.914 -0.057 0.000 2.307 118 V HA -0.186 3.810 4.120 -0.207 0.000 0.245 118 V C 2.205 178.245 176.094 -0.090 0.000 1.045 118 V CA 1.660 63.913 62.300 -0.078 0.000 1.024 118 V CB -0.318 31.473 31.823 -0.052 0.000 0.651 118 V HN 0.205 nan 8.190 nan 0.000 0.449 119 V N -0.406 119.471 119.914 -0.062 0.000 2.568 119 V HA -0.258 3.738 4.120 -0.207 0.000 0.253 119 V C 2.653 178.708 176.094 -0.066 0.000 1.072 119 V CA 2.401 64.667 62.300 -0.056 0.000 1.084 119 V CB -0.030 31.769 31.823 -0.039 0.000 0.676 119 V HN 0.676 nan 8.190 nan 0.000 0.469 120 S N -0.309 115.350 115.700 -0.070 0.000 2.336 120 S HA -0.161 4.185 4.470 -0.207 0.000 0.214 120 S C 2.128 176.665 174.600 -0.105 0.000 1.032 120 S CA 2.096 60.256 58.200 -0.067 0.000 1.001 120 S CB -0.364 62.805 63.200 -0.051 0.000 0.953 120 S HN 0.652 nan 8.310 nan 0.000 0.430 121 V N 1.178 120.990 119.914 -0.169 0.000 2.469 121 V HA -0.032 3.964 4.120 -0.207 0.000 0.251 121 V C 2.118 177.890 176.094 -0.537 0.000 1.064 121 V CA 2.128 64.240 62.300 -0.313 0.000 1.066 121 V CB -0.979 30.604 31.823 -0.401 0.000 0.667 121 V HN 0.412 nan 8.190 nan 0.000 0.461 122 V N 0.753 120.430 119.914 -0.395 0.000 2.626 122 V HA -0.175 3.821 4.120 -0.207 0.000 0.252 122 V C 2.718 178.772 176.094 -0.067 0.000 1.067 122 V CA 2.428 64.567 62.300 -0.269 0.000 1.081 122 V CB -1.026 30.710 31.823 -0.146 0.000 0.686 122 V HN 0.675 nan 8.190 nan 0.000 0.468 123 T N 0.164 114.682 114.554 -0.061 0.000 2.857 123 T HA -0.041 4.185 4.350 -0.207 0.000 0.266 123 T C 2.044 176.761 174.700 0.027 0.000 1.048 123 T CA 1.436 63.531 62.100 -0.008 0.000 1.139 123 T CB -0.187 68.670 68.868 -0.019 0.000 0.874 123 T HN 0.556 nan 8.240 nan 0.000 0.455 124 A N 0.334 123.176 122.820 0.036 0.000 1.929 124 A HA -0.026 4.170 4.320 -0.207 0.000 0.216 124 A C 1.979 179.673 177.584 0.185 0.000 1.176 124 A CA 1.120 53.208 52.037 0.084 0.000 0.628 124 A CB -0.819 18.245 19.000 0.105 0.000 0.816 124 A HN 0.475 nan 8.150 nan 0.000 0.444 125 Y N 0.277 120.603 120.300 0.043 0.000 2.224 125 Y HA -0.072 4.354 4.550 -0.207 0.000 0.289 125 Y C 2.756 178.738 175.900 0.137 0.000 1.146 125 Y CA 0.449 58.651 58.100 0.171 0.000 1.182 125 Y CB -1.320 37.272 38.460 0.220 0.000 0.983 125 Y HN 0.309 nan 8.280 nan 0.000 0.524 126 G N -0.270 108.672 108.800 0.238 0.000 2.408 126 G HA2 -0.177 3.659 3.960 -0.207 0.000 0.217 126 G HA3 -0.177 3.659 3.960 -0.207 0.000 0.217 126 G C 0.987 175.927 174.900 0.068 0.000 1.150 126 G CA 0.545 45.731 45.100 0.142 0.000 0.776 126 G HN 0.525 nan 8.290 nan 0.000 0.542 127 Q N 0.038 119.850 119.800 0.021 0.000 2.526 127 Q HA 0.504 4.720 4.340 -0.207 0.000 0.353 127 Q C 0.956 176.890 176.000 -0.111 0.000 0.977 127 Q CA 0.129 55.914 55.803 -0.029 0.000 1.027 127 Q CB 0.254 28.980 28.738 -0.021 0.000 1.272 127 Q HN 0.384 nan 8.270 nan 0.000 0.420 128 G N 2.321 111.000 108.800 -0.202 0.000 3.298 128 G HA2 -0.359 3.477 3.960 -0.207 0.000 0.260 128 G HA3 -0.359 3.477 3.960 -0.207 0.000 0.260 128 G C -0.132 174.188 174.900 -0.967 0.000 1.681 128 G CA -0.212 44.627 45.100 -0.435 0.000 1.094 128 G HN 0.759 nan 8.290 nan 0.000 0.575 129 N N 1.756 120.106 118.700 -0.583 0.000 2.138 129 N HA 0.107 4.723 4.740 -0.207 0.000 0.271 129 N C 0.078 175.239 175.510 -0.581 0.000 1.272 129 N CA 1.416 54.155 53.050 -0.518 0.000 0.819 129 N CB -0.042 38.329 38.487 -0.193 0.000 1.052 129 N HN 0.445 nan 8.380 nan 0.000 0.479 130 F N 0.845 120.752 119.950 -0.072 0.000 2.735 130 F HA 0.313 4.716 4.527 -0.207 0.000 0.308 130 F C 1.473 177.202 175.800 -0.120 0.000 1.112 130 F CA -0.620 57.243 58.000 -0.228 0.000 1.235 130 F CB 0.301 39.109 39.000 -0.320 0.000 1.027 130 F HN 0.416 nan 8.300 nan 0.000 0.528 131 E N 1.156 121.415 120.200 0.097 0.000 2.106 131 E HA -0.016 4.210 4.350 -0.207 0.000 0.192 131 E C -1.266 175.413 176.600 0.132 0.000 0.984 131 E CA 0.598 57.053 56.400 0.091 0.000 0.806 131 E CB -1.584 28.148 29.700 0.053 0.000 0.750 131 E HN 0.275 nan 8.360 nan 0.000 0.458 132 P HA 0.078 nan 4.420 nan 0.000 0.268 132 P C -0.325 177.145 177.300 0.283 0.000 1.205 132 P CA 0.413 63.639 63.100 0.211 0.000 0.771 132 P CB 0.868 32.686 31.700 0.197 0.000 0.858 133 L N 2.734 124.056 121.223 0.166 0.000 2.362 133 L HA 0.386 4.602 4.340 -0.207 0.000 0.275 133 L C 0.485 177.403 176.870 0.080 0.000 0.998 133 L CA -1.340 53.591 54.840 0.151 0.000 0.820 133 L CB 1.984 44.103 42.059 0.099 0.000 1.270 133 L HN 0.350 nan 8.230 nan 0.000 0.415 134 M N 3.336 122.974 119.600 0.064 0.000 2.248 134 M HA 0.058 4.414 4.480 -0.207 0.000 0.345 134 M C -0.042 176.268 176.300 0.016 0.000 1.243 134 M CA 0.355 55.661 55.300 0.010 0.000 1.090 134 M CB 0.045 32.644 32.600 -0.002 0.000 1.683 134 M HN 0.375 nan 8.290 nan 0.000 0.450 135 D N 3.780 124.182 120.400 0.002 0.000 2.400 135 D HA -0.010 4.506 4.640 -0.207 0.000 0.238 135 D C -0.200 176.102 176.300 0.003 0.000 1.157 135 D CA 0.251 54.253 54.000 0.003 0.000 0.889 135 D CB 0.391 41.188 40.800 -0.005 0.000 1.199 135 D HN 0.573 nan 8.370 nan 0.000 0.436 136 R N 1.683 122.185 120.500 0.004 0.000 2.347 136 R HA 0.304 4.520 4.340 -0.207 0.000 0.304 136 R C -0.781 175.516 176.300 -0.004 0.000 1.072 136 R CA -0.301 55.801 56.100 0.003 0.000 0.980 136 R CB 0.251 30.553 30.300 0.004 0.000 0.986 136 R HN 0.343 nan 8.270 nan 0.000 0.448 137 L N 6.705 127.925 121.223 -0.005 0.000 2.334 137 L HA 0.589 4.805 4.340 -0.207 0.000 0.273 137 L C -1.794 175.070 176.870 -0.009 0.000 1.013 137 L CA -2.281 52.553 54.840 -0.012 0.000 0.816 137 L CB 1.964 44.014 42.059 -0.015 0.000 1.278 137 L HN 0.663 nan 8.230 nan 0.000 0.431 138 P HA 0.235 nan 4.420 nan 0.000 0.276 138 P C 0.407 177.702 177.300 -0.008 0.000 1.261 138 P CA 0.186 63.280 63.100 -0.010 0.000 0.800 138 P CB 1.002 32.694 31.700 -0.014 0.000 1.066 139 G N 1.659 110.457 108.800 -0.004 0.000 2.661 139 G HA2 -0.363 3.473 3.960 -0.207 0.000 0.327 139 G HA3 -0.363 3.473 3.960 -0.207 0.000 0.327 139 G C 0.934 175.836 174.900 0.003 0.000 1.320 139 G CA 0.988 46.088 45.100 0.000 0.000 0.997 139 G HN 0.614 nan 8.290 nan 0.000 0.543 140 K N 0.540 120.944 120.400 0.007 0.000 2.432 140 K HA 0.076 4.272 4.320 -0.207 0.000 0.196 140 K C 2.284 178.891 176.600 0.012 0.000 1.038 140 K CA 1.076 57.370 56.287 0.012 0.000 0.986 140 K CB -0.027 32.483 32.500 0.017 0.000 0.782 140 K HN 0.416 nan 8.250 nan 0.000 0.485 141 K N 0.342 120.747 120.400 0.007 0.000 2.525 141 K HA 0.040 4.236 4.320 -0.207 0.000 0.192 141 K C 1.751 178.352 176.600 0.001 0.000 1.029 141 K CA 0.422 56.711 56.287 0.004 0.000 1.029 141 K CB 0.195 32.686 32.500 -0.014 0.000 0.814 141 K HN 0.094 nan 8.250 nan 0.000 0.503 142 A N 1.406 124.227 122.820 0.002 0.000 2.019 142 A HA -0.226 3.970 4.320 -0.207 0.000 0.219 142 A C 1.943 179.531 177.584 0.006 0.000 1.164 142 A CA 1.177 53.216 52.037 0.003 0.000 0.644 142 A CB -0.259 18.743 19.000 0.003 0.000 0.805 142 A HN 0.322 nan 8.150 nan 0.000 0.449 143 Q N -0.310 119.494 119.800 0.008 0.000 2.124 143 Q HA -0.136 4.080 4.340 -0.207 0.000 0.202 143 Q C 1.934 177.940 176.000 0.009 0.000 0.977 143 Q CA 1.641 57.450 55.803 0.009 0.000 0.850 143 Q CB -0.396 28.348 28.738 0.010 0.000 0.901 143 Q HN 0.773 nan 8.270 nan 0.000 0.429 144 I N -0.092 120.483 120.570 0.008 0.000 2.179 144 I HA -0.294 3.752 4.170 -0.207 0.000 0.242 144 I C 2.547 178.667 176.117 0.005 0.000 1.088 144 I CA 1.404 62.708 61.300 0.005 0.000 1.357 144 I CB -0.591 37.411 38.000 0.002 0.000 1.051 144 I HN 0.239 nan 8.210 nan 0.000 0.409 145 T N 0.585 115.142 114.554 0.005 0.000 2.788 145 T HA -0.203 4.023 4.350 -0.207 0.000 0.268 145 T C 1.758 176.470 174.700 0.019 0.000 1.044 145 T CA 1.913 64.019 62.100 0.010 0.000 1.139 145 T CB -0.216 68.657 68.868 0.008 0.000 0.867 145 T HN 0.632 nan 8.240 nan 0.000 0.454 146 E N 0.377 120.587 120.200 0.016 0.000 2.107 146 E HA 0.090 4.316 4.350 -0.207 0.000 0.191 146 E C 2.356 178.969 176.600 0.022 0.000 0.982 146 E CA 0.923 57.334 56.400 0.018 0.000 0.809 146 E CB -0.449 29.259 29.700 0.012 0.000 0.756 146 E HN 0.474 nan 8.360 nan 0.000 0.459 147 A N 1.549 124.380 122.820 0.020 0.000 1.930 147 A HA -0.081 4.115 4.320 -0.207 0.000 0.217 147 A C 2.217 179.823 177.584 0.036 0.000 1.175 147 A CA 1.092 53.142 52.037 0.022 0.000 0.627 147 A CB -0.372 18.637 19.000 0.015 0.000 0.815 147 A HN 0.278 nan 8.150 nan 0.000 0.443 148 I N 0.453 121.046 120.570 0.037 0.000 2.439 148 I HA -0.131 3.915 4.170 -0.207 0.000 0.251 148 I C 1.524 177.718 176.117 0.127 0.000 1.139 148 I CA 1.178 62.515 61.300 0.061 0.000 1.438 148 I CB -1.436 36.571 38.000 0.012 0.000 1.085 148 I HN 0.235 nan 8.210 nan 0.000 0.427 149 D N 1.062 121.515 120.400 0.088 0.000 2.117 149 D HA -0.098 4.418 4.640 -0.207 0.000 0.198 149 D C 2.318 178.651 176.300 0.056 0.000 0.982 149 D CA 1.452 55.502 54.000 0.083 0.000 0.828 149 D CB -0.451 40.378 40.800 0.048 0.000 0.967 149 D HN 0.323 nan 8.370 nan 0.000 0.464 150 G N 0.629 109.454 108.800 0.041 0.000 2.491 150 G HA2 -0.258 3.578 3.960 -0.207 0.000 0.218 150 G HA3 -0.258 3.578 3.960 -0.207 0.000 0.218 150 G C 1.630 176.540 174.900 0.016 0.000 1.180 150 G CA 0.854 45.966 45.100 0.020 0.000 0.774 150 G HN 0.334 nan 8.290 nan 0.000 0.562 151 V N 0.505 120.450 119.914 0.050 0.000 3.510 151 V HA 0.171 4.167 4.120 -0.207 0.000 0.270 151 V C 2.514 178.627 176.094 0.030 0.000 1.201 151 V CA 0.990 63.321 62.300 0.051 0.000 1.166 151 V CB -0.379 31.505 31.823 0.102 0.000 0.825 151 V HN 0.323 nan 8.190 nan 0.000 0.484 152 R N -0.050 120.476 120.500 0.043 0.000 2.127 152 R HA -0.041 4.175 4.340 -0.207 0.000 0.217 152 R C 1.937 178.098 176.300 -0.231 0.000 1.074 152 R CA 1.492 57.530 56.100 -0.103 0.000 0.991 152 R CB 0.120 30.453 30.300 0.056 0.000 0.895 152 R HN 0.688 nan 8.270 nan 0.000 0.450 153 E N -0.156 119.961 120.200 -0.137 0.000 2.021 153 E HA -0.154 4.072 4.350 -0.207 0.000 0.189 153 E C 1.994 178.481 176.600 -0.189 0.000 0.980 153 E CA 0.521 56.833 56.400 -0.148 0.000 0.803 153 E CB -0.257 29.394 29.700 -0.082 0.000 0.766 153 E HN 0.058 nan 8.360 nan 0.000 0.449 154 R N 1.460 121.876 120.500 -0.141 0.000 2.189 154 R HA -0.234 3.982 4.340 -0.207 0.000 0.252 154 R C 2.168 178.334 176.300 -0.222 0.000 1.134 154 R CA 1.655 57.674 56.100 -0.136 0.000 0.954 154 R CB -0.663 29.585 30.300 -0.088 0.000 0.890 154 R HN 0.156 nan 8.270 nan 0.000 0.443 155 L N -0.439 120.570 121.223 -0.356 0.000 1.988 155 L HA -0.072 4.144 4.340 -0.207 0.000 0.207 155 L C 1.782 178.186 176.870 -0.777 0.000 1.071 155 L CA 1.245 55.698 54.840 -0.644 0.000 0.744 155 L CB -0.354 41.085 42.059 -1.034 0.000 0.893 155 L HN 0.199 nan 8.230 nan 0.000 0.433 156 R N 0.890 120.927 120.500 -0.771 0.000 3.206 156 R HA 0.293 4.509 4.340 -0.207 0.000 0.209 156 R C -0.210 175.939 176.300 -0.253 0.000 1.632 156 R CA 0.674 56.483 56.100 -0.484 0.000 1.234 156 R CB -0.762 29.331 30.300 -0.346 0.000 1.270 156 R HN 0.388 nan 8.270 nan 0.000 0.665 157 G N 0.000 108.678 108.800 -0.203 0.000 5.446 157 G HA2 0.000 3.836 3.960 -0.207 0.000 0.244 157 G HA3 0.000 3.836 3.960 -0.207 0.000 0.244 157 G CA 0.000 45.028 45.100 -0.121 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925