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 1xiz_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMQDIHFRR HYVRHLPKEV SQNDIIKALA SPLINDGMVV SDFADHVITR DATA SEQUENCE EQNFPTGLPV EPVGVAIPHT DHKYVRQNAI SVGILAEPVN FEDMGGEPDP DATA SEQUENCE VPVRVVFMLA LGESNKQLNV LGWIMDVIQD EDFMQQLLVM NDDEIYQSIY DATA SEQUENCE TRISE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.459 175.510 -0.085 0.000 1.280 -1 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 -1 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 0 A N 2.887 125.657 122.820 -0.085 0.000 2.019 0 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 0 A C 1.532 179.042 177.584 -0.124 0.000 1.164 0 A CA 1.023 53.005 52.037 -0.091 0.000 0.644 0 A CB -0.290 18.663 19.000 -0.079 0.000 0.805 0 A HN 0.682 nan 8.150 nan 0.000 0.449 1 M N 0.384 119.880 119.600 -0.172 0.000 2.633 1 M HA -0.053 4.426 4.480 -0.001 0.000 0.226 1 M C 1.855 178.021 176.300 -0.223 0.000 1.137 1 M CA 0.607 55.765 55.300 -0.237 0.000 1.020 1 M CB -0.084 32.283 32.600 -0.388 0.000 1.675 1 M HN 0.717 nan 8.290 nan 0.000 0.500 2 Q N 0.098 119.797 119.800 -0.168 0.000 2.364 2 Q HA -0.156 4.184 4.340 -0.001 0.000 0.209 2 Q C 0.366 176.271 176.000 -0.159 0.000 0.977 2 Q CA 1.200 56.908 55.803 -0.157 0.000 0.885 2 Q CB -0.075 28.597 28.738 -0.111 0.000 0.941 2 Q HN 0.423 nan 8.270 nan 0.000 0.464 3 D N 0.440 120.760 120.400 -0.134 0.000 2.349 3 D HA 0.140 4.779 4.640 -0.001 0.000 0.214 3 D C -0.050 176.198 176.300 -0.087 0.000 1.063 3 D CA 0.019 53.958 54.000 -0.102 0.000 0.847 3 D CB 0.484 41.258 40.800 -0.042 0.000 0.933 3 D HN 0.251 nan 8.370 nan 0.000 0.513 4 I N 1.650 122.139 120.570 -0.135 0.000 2.342 4 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 4 I C 0.328 176.409 176.117 -0.061 0.000 1.010 4 I CA -0.524 60.739 61.300 -0.061 0.000 1.308 4 I CB 0.279 38.187 38.000 -0.154 0.000 1.400 4 I HN -0.179 nan 8.210 nan 0.000 0.488 5 H N 6.226 125.350 119.070 0.089 0.000 2.620 5 H HA 0.378 4.934 4.556 -0.001 0.000 0.313 5 H C -0.842 174.708 175.328 0.371 0.000 1.075 5 H CA -0.002 56.159 56.048 0.188 0.000 1.397 5 H CB 0.797 30.684 29.762 0.210 0.000 1.446 5 H HN 0.390 nan 8.280 nan 0.000 0.493 6 F N 3.712 123.792 119.950 0.216 0.000 2.745 6 F HA 0.446 4.972 4.527 -0.001 0.000 0.343 6 F C -0.956 174.984 175.800 0.233 0.000 1.196 6 F CA -0.730 57.441 58.000 0.284 0.000 1.021 6 F CB 0.627 39.740 39.000 0.188 0.000 1.297 6 F HN 0.467 nan 8.300 nan 0.000 0.486 7 R N 3.003 123.100 120.500 -0.673 0.000 2.828 7 R HA 0.480 4.819 4.340 -0.001 0.000 0.264 7 R C 0.893 176.672 176.300 -0.867 0.000 1.022 7 R CA -1.174 54.478 56.100 -0.747 0.000 1.021 7 R CB 1.247 30.880 30.300 -1.112 0.000 1.163 7 R HN 0.530 nan 8.270 nan 0.000 0.494 8 R N 1.432 121.353 120.500 -0.965 0.000 2.117 8 R HA -0.163 4.176 4.340 -0.001 0.000 0.243 8 R C 1.638 177.673 176.300 -0.442 0.000 1.143 8 R CA 2.045 57.453 56.100 -1.153 0.000 0.968 8 R CB -0.527 29.180 30.300 -0.989 0.000 0.863 8 R HN 0.763 nan 8.270 nan 0.000 0.444 9 H N -2.043 116.812 119.070 -0.358 0.000 2.547 9 H HA 0.011 4.567 4.556 -0.001 0.000 0.274 9 H C 0.038 175.469 175.328 0.171 0.000 1.024 9 H CA 0.199 56.192 56.048 -0.091 0.000 1.155 9 H CB -0.234 29.497 29.762 -0.050 0.000 1.344 9 H HN 0.189 nan 8.280 nan 0.000 0.598 10 Y N 0.852 120.957 120.300 -0.324 0.000 2.571 10 Y HA 0.370 4.919 4.550 -0.001 0.000 0.275 10 Y C 0.345 176.294 175.900 0.082 0.000 1.179 10 Y CA -0.899 57.124 58.100 -0.129 0.000 1.242 10 Y CB 0.375 38.765 38.460 -0.117 0.000 1.126 10 Y HN -0.003 nan 8.280 nan 0.000 0.524 11 V N 1.619 121.651 119.914 0.197 0.000 2.789 11 V HA 0.682 4.801 4.120 -0.001 0.000 0.311 11 V C -0.586 175.607 176.094 0.165 0.000 1.073 11 V CA -1.030 61.409 62.300 0.231 0.000 0.921 11 V CB 3.009 34.996 31.823 0.275 0.000 1.009 11 V HN 0.334 nan 8.190 nan 0.000 0.426 12 R N 1.944 122.529 120.500 0.142 0.000 2.728 12 R HA 0.519 4.858 4.340 -0.001 0.000 0.259 12 R C -1.910 174.447 176.300 0.096 0.000 1.057 12 R CA -0.980 55.211 56.100 0.151 0.000 0.908 12 R CB 0.957 31.336 30.300 0.130 0.000 1.259 12 R HN 0.663 nan 8.270 nan 0.000 0.472 13 H N 1.363 120.465 119.070 0.054 0.000 2.502 13 H HA 0.478 5.033 4.556 -0.001 0.000 0.327 13 H C -0.340 175.011 175.328 0.039 0.000 1.099 13 H CA -0.188 55.885 56.048 0.041 0.000 1.323 13 H CB 1.269 31.051 29.762 0.033 0.000 1.450 13 H HN 0.308 nan 8.280 nan 0.000 0.502 14 L N 5.391 126.682 121.223 0.113 0.000 2.334 14 L HA 0.432 4.772 4.340 -0.001 0.000 0.275 14 L C -1.954 174.967 176.870 0.085 0.000 1.036 14 L CA -2.058 52.834 54.840 0.087 0.000 0.807 14 L CB 1.604 43.700 42.059 0.062 0.000 1.231 14 L HN 0.515 nan 8.230 nan 0.000 0.438 15 P HA 0.177 nan 4.420 nan 0.000 0.276 15 P C -1.028 176.299 177.300 0.046 0.000 1.261 15 P CA -0.578 62.555 63.100 0.054 0.000 0.800 15 P CB 0.931 32.657 31.700 0.043 0.000 1.066 16 K N 0.416 120.839 120.400 0.039 0.000 2.187 16 K HA 0.033 4.352 4.320 -0.001 0.000 0.247 16 K C 0.532 177.148 176.600 0.026 0.000 1.019 16 K CA -0.066 56.240 56.287 0.033 0.000 0.893 16 K CB 0.035 32.552 32.500 0.028 0.000 1.025 16 K HN 0.432 nan 8.250 nan 0.000 0.500 17 E N -1.680 118.533 120.200 0.022 0.000 3.413 17 E HA -0.156 4.193 4.350 -0.001 0.000 0.300 17 E C -0.393 176.215 176.600 0.013 0.000 0.891 17 E CA 0.941 57.350 56.400 0.014 0.000 1.050 17 E CB -2.398 27.309 29.700 0.012 0.000 1.534 17 E HN 0.459 nan 8.360 nan 0.000 0.436 18 V N -0.886 119.040 119.914 0.020 0.000 2.539 18 V HA 0.749 4.868 4.120 -0.001 0.000 0.292 18 V C 0.935 177.034 176.094 0.009 0.000 1.045 18 V CA -0.134 62.177 62.300 0.018 0.000 0.945 18 V CB 2.030 33.872 31.823 0.033 0.000 0.993 18 V HN 0.222 nan 8.190 nan 0.000 0.464 19 S N 2.705 118.400 115.700 -0.008 0.000 2.686 19 S HA 0.279 4.749 4.470 -0.001 0.000 0.270 19 S C 1.000 175.570 174.600 -0.051 0.000 1.194 19 S CA 0.292 58.470 58.200 -0.037 0.000 0.990 19 S CB 1.277 64.448 63.200 -0.048 0.000 1.029 19 S HN 0.957 nan 8.310 nan 0.000 0.560 20 Q N 0.646 120.367 119.800 -0.131 0.000 2.061 20 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 20 Q C 1.466 177.414 176.000 -0.086 0.000 0.984 20 Q CA 2.122 57.801 55.803 -0.206 0.000 0.846 20 Q CB -0.405 28.072 28.738 -0.435 0.000 0.902 20 Q HN 0.782 nan 8.270 nan 0.000 0.421 21 N N 0.901 119.552 118.700 -0.082 0.000 2.166 21 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 21 N C 1.163 176.663 175.510 -0.016 0.000 1.019 21 N CA 1.523 54.544 53.050 -0.050 0.000 0.856 21 N CB -0.253 38.200 38.487 -0.058 0.000 0.993 21 N HN 0.339 nan 8.380 nan 0.000 0.426 22 D N 0.551 120.947 120.400 -0.008 0.000 2.097 22 D HA -0.077 4.562 4.640 -0.001 0.000 0.195 22 D C 2.050 178.372 176.300 0.036 0.000 0.989 22 D CA 0.665 54.672 54.000 0.012 0.000 0.827 22 D CB -0.263 40.545 40.800 0.013 0.000 0.966 22 D HN 0.294 nan 8.370 nan 0.000 0.456 23 I N 0.941 121.543 120.570 0.052 0.000 2.127 23 I HA -0.266 3.903 4.170 -0.001 0.000 0.241 23 I C 2.518 178.692 176.117 0.095 0.000 1.075 23 I CA 0.943 62.297 61.300 0.090 0.000 1.334 23 I CB -0.266 37.827 38.000 0.155 0.000 1.040 23 I HN -0.047 nan 8.210 nan 0.000 0.405 24 I N 0.616 121.238 120.570 0.087 0.000 2.226 24 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 24 I C 2.492 178.647 176.117 0.062 0.000 1.100 24 I CA 1.548 62.894 61.300 0.076 0.000 1.374 24 I CB -0.366 37.656 38.000 0.036 0.000 1.057 24 I HN 0.172 nan 8.210 nan 0.000 0.413 25 K N 0.769 121.193 120.400 0.041 0.000 2.097 25 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 25 K C 2.248 178.885 176.600 0.062 0.000 1.050 25 K CA 1.355 57.668 56.287 0.043 0.000 0.938 25 K CB -0.209 32.303 32.500 0.021 0.000 0.718 25 K HN 0.309 nan 8.250 nan 0.000 0.442 26 A N 1.345 124.202 122.820 0.062 0.000 1.898 26 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 26 A C 2.059 179.692 177.584 0.082 0.000 1.181 26 A CA 1.092 53.170 52.037 0.069 0.000 0.620 26 A CB -0.507 18.533 19.000 0.065 0.000 0.819 26 A HN 0.136 nan 8.150 nan 0.000 0.442 27 L N -0.995 120.282 121.223 0.090 0.000 2.217 27 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 27 L C 2.926 179.854 176.870 0.096 0.000 1.107 27 L CA 0.858 55.755 54.840 0.096 0.000 0.783 27 L CB -0.475 41.649 42.059 0.108 0.000 0.919 27 L HN 0.446 nan 8.230 nan 0.000 0.442 28 A N -0.809 122.090 122.820 0.131 0.000 1.970 28 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 28 A C 2.498 180.143 177.584 0.102 0.000 1.170 28 A CA 1.382 53.529 52.037 0.183 0.000 0.645 28 A CB -0.421 18.751 19.000 0.288 0.000 0.816 28 A HN 0.321 nan 8.150 nan 0.000 0.447 29 S N 0.584 116.337 115.700 0.089 0.000 2.380 29 S HA -0.166 4.304 4.470 -0.001 0.000 0.229 29 S C 0.179 174.826 174.600 0.078 0.000 1.050 29 S CA 2.125 60.372 58.200 0.078 0.000 1.100 29 S CB -0.882 62.365 63.200 0.077 0.000 0.984 29 S HN 0.512 nan 8.310 nan 0.000 0.434 30 P HA -0.072 nan 4.420 nan 0.000 0.217 30 P C 1.630 178.973 177.300 0.073 0.000 1.150 30 P CA 1.119 64.320 63.100 0.168 0.000 0.832 30 P CB -0.293 31.556 31.700 0.248 0.000 0.787 31 L N -0.945 120.194 121.223 -0.140 0.000 2.056 31 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 31 L C 2.882 179.695 176.870 -0.094 0.000 1.078 31 L CA 1.344 56.049 54.840 -0.224 0.000 0.749 31 L CB -0.943 40.911 42.059 -0.342 0.000 0.901 31 L HN -0.135 nan 8.230 nan 0.000 0.433 32 I N 0.257 120.805 120.570 -0.038 0.000 2.179 32 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 32 I C 2.254 178.387 176.117 0.027 0.000 1.088 32 I CA 1.216 62.519 61.300 0.004 0.000 1.357 32 I CB -0.437 37.595 38.000 0.052 0.000 1.051 32 I HN 0.366 nan 8.210 nan 0.000 0.409 33 N N 0.699 119.432 118.700 0.055 0.000 2.188 33 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 33 N C 1.248 176.803 175.510 0.075 0.000 1.018 33 N CA 1.256 54.346 53.050 0.067 0.000 0.858 33 N CB -0.420 38.118 38.487 0.086 0.000 0.989 33 N HN 0.319 nan 8.380 nan 0.000 0.426 34 D N -0.262 120.204 120.400 0.110 0.000 2.363 34 D HA 0.089 4.728 4.640 -0.001 0.000 0.226 34 D C 1.073 177.400 176.300 0.044 0.000 1.020 34 D CA 0.480 54.550 54.000 0.117 0.000 0.892 34 D CB -0.202 40.737 40.800 0.232 0.000 0.900 34 D HN 0.357 nan 8.370 nan 0.000 0.531 35 G N 0.827 109.636 108.800 0.015 0.000 2.143 35 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.248 35 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.248 35 G C 1.133 176.004 174.900 -0.049 0.000 0.991 35 G CA 0.539 45.632 45.100 -0.011 0.000 0.689 35 G HN 0.166 nan 8.290 nan 0.000 0.522 36 M N -0.555 118.997 119.600 -0.081 0.000 2.319 36 M HA 0.213 4.693 4.480 -0.001 0.000 0.265 36 M C 1.423 177.610 176.300 -0.188 0.000 1.068 36 M CA 1.734 56.951 55.300 -0.138 0.000 1.118 36 M CB -0.850 31.653 32.600 -0.162 0.000 1.395 36 M HN 0.878 nan 8.290 nan 0.000 0.435 37 V N -2.645 117.140 119.914 -0.215 0.000 3.160 37 V HA 0.691 4.811 4.120 -0.001 0.000 0.310 37 V C 0.058 176.120 176.094 -0.052 0.000 1.181 37 V CA -1.783 60.365 62.300 -0.252 0.000 1.047 37 V CB 1.481 32.833 31.823 -0.785 0.000 1.068 37 V HN 0.003 nan 8.190 nan 0.000 0.441 38 V N 0.510 120.474 119.914 0.085 0.000 2.963 38 V HA 0.314 4.433 4.120 -0.001 0.000 0.306 38 V C 1.834 178.013 176.094 0.143 0.000 1.077 38 V CA 0.765 63.153 62.300 0.145 0.000 1.124 38 V CB 0.543 32.511 31.823 0.242 0.000 0.987 38 V HN 1.725 nan 8.190 nan 0.000 0.487 39 S N 1.510 117.271 115.700 0.101 0.000 2.407 39 S HA -0.239 4.230 4.470 -0.001 0.000 0.235 39 S C 0.988 175.635 174.600 0.077 0.000 1.036 39 S CA 1.440 59.687 58.200 0.077 0.000 1.013 39 S CB -0.777 62.454 63.200 0.052 0.000 0.820 39 S HN 1.077 nan 8.310 nan 0.000 0.476 40 D N -0.350 120.091 120.400 0.069 0.000 2.525 40 D HA 0.139 4.778 4.640 -0.001 0.000 0.229 40 D C 0.861 177.149 176.300 -0.021 0.000 1.202 40 D CA -0.651 53.334 54.000 -0.025 0.000 0.828 40 D CB -0.668 40.048 40.800 -0.140 0.000 1.008 40 D HN 0.355 nan 8.370 nan 0.000 0.493 41 F N 2.544 122.484 119.950 -0.018 0.000 2.091 41 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 41 F C 2.318 178.112 175.800 -0.010 0.000 1.103 41 F CA 1.937 59.954 58.000 0.029 0.000 1.228 41 F CB -0.268 38.767 39.000 0.058 0.000 0.984 41 F HN 0.123 nan 8.300 nan 0.000 0.477 42 A N -0.176 122.641 122.820 -0.004 0.000 1.917 42 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 42 A C 2.063 179.526 177.584 -0.200 0.000 1.182 42 A CA 2.142 54.110 52.037 -0.115 0.000 0.633 42 A CB -1.049 17.949 19.000 -0.004 0.000 0.819 42 A HN 0.506 nan 8.150 nan 0.000 0.448 43 D N -1.525 118.740 120.400 -0.225 0.000 2.224 43 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 43 D C 1.623 177.727 176.300 -0.326 0.000 0.965 43 D CA 0.875 54.713 54.000 -0.269 0.000 0.852 43 D CB -0.310 40.313 40.800 -0.296 0.000 0.947 43 D HN 0.553 nan 8.370 nan 0.000 0.494 44 H N 0.192 119.077 119.070 -0.308 0.000 2.395 44 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 44 H C 2.368 177.522 175.328 -0.291 0.000 1.070 44 H CA 0.430 56.275 56.048 -0.338 0.000 1.356 44 H CB -0.058 29.365 29.762 -0.564 0.000 1.401 44 H HN 0.012 nan 8.280 nan 0.000 0.524 45 V N 1.220 120.949 119.914 -0.307 0.000 2.358 45 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 45 V C 2.663 178.662 176.094 -0.158 0.000 1.047 45 V CA 1.343 63.461 62.300 -0.303 0.000 1.035 45 V CB -0.487 31.078 31.823 -0.430 0.000 0.658 45 V HN 0.260 nan 8.190 nan 0.000 0.452 46 I N 0.094 120.576 120.570 -0.145 0.000 2.142 46 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 46 I C 2.577 178.647 176.117 -0.077 0.000 1.078 46 I CA 2.031 63.272 61.300 -0.099 0.000 1.343 46 I CB -0.729 37.209 38.000 -0.103 0.000 1.046 46 I HN 0.325 nan 8.210 nan 0.000 0.405 47 T N 0.174 114.684 114.554 -0.074 0.000 2.684 47 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 47 T C 1.958 176.659 174.700 0.002 0.000 1.036 47 T CA 1.650 63.728 62.100 -0.035 0.000 1.148 47 T CB -0.324 68.536 68.868 -0.012 0.000 0.863 47 T HN 0.192 nan 8.240 nan 0.000 0.436 48 R N 1.599 122.108 120.500 0.014 0.000 2.083 48 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 48 R C 2.262 178.600 176.300 0.064 0.000 1.137 48 R CA 1.905 58.046 56.100 0.068 0.000 0.951 48 R CB -0.751 29.526 30.300 -0.038 0.000 0.851 48 R HN 0.319 nan 8.270 nan 0.000 0.434 49 E N 0.368 120.566 120.200 -0.004 0.000 2.110 49 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 49 E C 1.872 178.472 176.600 -0.001 0.000 0.988 49 E CA 1.822 58.236 56.400 0.023 0.000 0.804 49 E CB -0.104 29.614 29.700 0.029 0.000 0.745 49 E HN 0.601 nan 8.360 nan 0.000 0.458 50 Q N -0.484 119.291 119.800 -0.042 0.000 2.119 50 Q HA -0.079 4.261 4.340 -0.001 0.000 0.201 50 Q C 1.751 177.680 176.000 -0.120 0.000 0.972 50 Q CA 1.270 57.027 55.803 -0.076 0.000 0.847 50 Q CB -0.055 28.635 28.738 -0.080 0.000 0.903 50 Q HN 0.257 nan 8.270 nan 0.000 0.433 51 N N -0.189 118.423 118.700 -0.146 0.000 2.220 51 N HA -0.008 4.732 4.740 -0.001 0.000 0.182 51 N C -0.290 174.808 175.510 -0.686 0.000 1.023 51 N CA 0.896 53.697 53.050 -0.414 0.000 0.856 51 N CB 0.284 38.526 38.487 -0.409 0.000 0.997 51 N HN 0.069 nan 8.380 nan 0.000 0.429 52 F N 1.918 121.868 119.950 0.001 0.000 2.552 52 F HA 0.387 4.913 4.527 -0.001 0.000 0.369 52 F C -2.155 173.665 175.800 0.035 0.000 1.112 52 F CA -2.313 55.701 58.000 0.023 0.000 1.129 52 F CB 1.512 40.530 39.000 0.031 0.000 1.360 52 F HN -0.152 nan 8.300 nan 0.000 0.473 53 P HA 0.029 nan 4.420 nan 0.000 0.268 53 P C 0.416 177.836 177.300 0.201 0.000 1.208 53 P CA 0.058 63.252 63.100 0.156 0.000 0.777 53 P CB 1.180 32.948 31.700 0.114 0.000 0.875 54 T N -2.101 112.592 114.554 0.232 0.000 3.296 54 T HA 0.357 4.706 4.350 -0.001 0.000 0.285 54 T C 0.766 175.551 174.700 0.143 0.000 1.014 54 T CA -0.582 61.642 62.100 0.207 0.000 0.920 54 T CB -0.581 68.428 68.868 0.234 0.000 1.143 54 T HN 0.459 nan 8.240 nan 0.000 0.522 55 G N 1.511 110.408 108.800 0.162 0.000 2.403 55 G HA2 0.575 4.534 3.960 -0.001 0.000 0.259 55 G HA3 0.575 4.534 3.960 -0.001 0.000 0.259 55 G C -0.561 174.382 174.900 0.072 0.000 1.244 55 G CA -0.661 44.502 45.100 0.105 0.000 0.849 55 G HN 0.582 nan 8.290 nan 0.000 0.532 56 L N 4.497 125.743 121.223 0.038 0.000 2.316 56 L HA 0.312 4.651 4.340 -0.001 0.000 0.280 56 L C -1.743 175.147 176.870 0.033 0.000 1.006 56 L CA -1.925 52.938 54.840 0.039 0.000 0.836 56 L CB 2.824 44.906 42.059 0.037 0.000 1.221 56 L HN 0.423 nan 8.230 nan 0.000 0.418 57 P HA 0.010 nan 4.420 nan 0.000 0.249 57 P C 0.050 177.364 177.300 0.024 0.000 1.686 57 P CA 0.012 63.132 63.100 0.032 0.000 0.873 57 P CB -0.261 31.459 31.700 0.034 0.000 1.828 58 V N -2.166 117.761 119.914 0.022 0.000 2.834 58 V HA 0.410 4.529 4.120 -0.001 0.000 0.301 58 V C 0.279 176.383 176.094 0.018 0.000 1.066 58 V CA -0.540 61.770 62.300 0.017 0.000 1.052 58 V CB 1.168 33.001 31.823 0.016 0.000 1.021 58 V HN -0.022 nan 8.190 nan 0.000 0.480 59 E N 4.021 124.230 120.200 0.015 0.000 2.202 59 E HA 0.420 4.769 4.350 -0.001 0.000 0.272 59 E C -1.946 174.664 176.600 0.016 0.000 0.951 59 E CA -1.711 54.698 56.400 0.015 0.000 0.813 59 E CB 2.025 31.732 29.700 0.012 0.000 1.151 59 E HN 0.721 nan 8.360 nan 0.000 0.398 60 P HA 0.072 nan 4.420 nan 0.000 0.264 60 P C 0.275 177.585 177.300 0.017 0.000 1.259 60 P CA 0.146 63.256 63.100 0.016 0.000 0.841 60 P CB 0.743 32.452 31.700 0.015 0.000 1.232 61 V N 1.383 121.309 119.914 0.019 0.000 2.333 61 V HA 0.645 4.764 4.120 -0.001 0.000 0.274 61 V C 0.350 176.452 176.094 0.013 0.000 1.028 61 V CA -0.608 61.701 62.300 0.015 0.000 0.851 61 V CB 0.429 32.262 31.823 0.017 0.000 1.000 61 V HN 0.140 nan 8.190 nan 0.000 0.456 62 G N 5.674 114.477 108.800 0.006 0.000 2.441 62 G HA2 0.466 4.426 3.960 -0.001 0.000 0.243 62 G HA3 0.466 4.426 3.960 -0.001 0.000 0.243 62 G C -0.608 174.274 174.900 -0.030 0.000 1.281 62 G CA -0.095 45.006 45.100 0.001 0.000 0.854 62 G HN 0.845 nan 8.290 nan 0.000 0.560 63 V N 0.760 120.657 119.914 -0.028 0.000 3.001 63 V HA 0.873 4.992 4.120 -0.001 0.000 0.314 63 V C 0.241 176.261 176.094 -0.123 0.000 1.099 63 V CA -0.533 61.738 62.300 -0.048 0.000 0.989 63 V CB 1.875 33.757 31.823 0.098 0.000 1.040 63 V HN 1.230 nan 8.190 nan 0.000 0.434 64 A N 2.664 125.360 122.820 -0.207 0.000 2.475 64 A HA 0.914 5.234 4.320 -0.001 0.000 0.301 64 A C -1.315 176.234 177.584 -0.059 0.000 1.059 64 A CA -0.314 51.536 52.037 -0.311 0.000 0.710 64 A CB 1.459 19.813 19.000 -1.077 0.000 1.288 64 A HN 0.652 nan 8.150 nan 0.000 0.408 65 I N 2.864 123.473 120.570 0.064 0.000 2.954 65 I HA 0.251 4.420 4.170 -0.001 0.000 0.312 65 I C -2.299 173.995 176.117 0.294 0.000 1.391 65 I CA -1.653 59.764 61.300 0.196 0.000 0.906 65 I CB 1.408 39.519 38.000 0.185 0.000 2.079 65 I HN 0.345 nan 8.210 nan 0.000 0.618 66 P HA 0.141 nan 4.420 nan 0.000 0.269 66 P C -0.666 176.787 177.300 0.255 0.000 1.209 66 P CA 0.643 63.862 63.100 0.198 0.000 0.776 66 P CB 0.727 32.530 31.700 0.171 0.000 0.876 67 H N -0.965 118.164 119.070 0.097 0.000 2.902 67 H HA 0.619 5.174 4.556 -0.001 0.000 0.297 67 H C -1.497 173.863 175.328 0.053 0.000 1.406 67 H CA -0.658 55.457 56.048 0.112 0.000 1.134 67 H CB 0.998 30.845 29.762 0.141 0.000 1.833 67 H HN 0.455 nan 8.280 nan 0.000 0.527 68 T N -1.142 113.490 114.554 0.130 0.000 2.618 68 T HA 0.228 4.578 4.350 -0.001 0.000 0.293 68 T C -1.227 173.611 174.700 0.231 0.000 1.093 68 T CA -0.419 61.731 62.100 0.084 0.000 1.061 68 T CB 1.820 70.695 68.868 0.012 0.000 1.498 68 T HN 0.668 nan 8.240 nan 0.000 0.494 69 D N -0.709 119.796 120.400 0.175 0.000 2.399 69 D HA 0.166 4.805 4.640 -0.001 0.000 0.241 69 D C 1.216 177.476 176.300 -0.066 0.000 1.133 69 D CA 0.314 54.276 54.000 -0.063 0.000 0.890 69 D CB 0.587 41.193 40.800 -0.322 0.000 1.201 69 D HN 0.695 nan 8.370 nan 0.000 0.432 70 H N 1.549 120.609 119.070 -0.016 0.000 2.559 70 H HA -0.030 4.526 4.556 -0.001 0.000 0.273 70 H C 1.468 176.741 175.328 -0.092 0.000 1.000 70 H CA 1.165 57.209 56.048 -0.007 0.000 1.195 70 H CB -0.216 29.538 29.762 -0.013 0.000 1.368 70 H HN 0.418 nan 8.280 nan 0.000 0.592 71 K N 0.097 120.260 120.400 -0.396 0.000 2.365 71 K HA -0.127 4.192 4.320 -0.001 0.000 0.199 71 K C 0.320 176.744 176.600 -0.292 0.000 1.045 71 K CA 0.933 56.996 56.287 -0.372 0.000 0.962 71 K CB -0.140 31.991 32.500 -0.616 0.000 0.759 71 K HN 0.335 nan 8.250 nan 0.000 0.469 72 Y N 1.024 121.343 120.300 0.032 0.000 2.457 72 Y HA 0.251 4.801 4.550 -0.001 0.000 0.263 72 Y C 0.157 176.127 175.900 0.117 0.000 1.164 72 Y CA -0.791 57.372 58.100 0.105 0.000 1.274 72 Y CB 0.621 39.189 38.460 0.179 0.000 1.097 72 Y HN -0.206 nan 8.280 nan 0.000 0.523 73 V N 2.383 122.400 119.914 0.171 0.000 2.448 73 V HA 0.307 4.427 4.120 -0.001 0.000 0.295 73 V C 0.689 176.797 176.094 0.023 0.000 1.025 73 V CA -0.807 61.520 62.300 0.045 0.000 0.859 73 V CB 1.838 33.704 31.823 0.071 0.000 0.988 73 V HN 0.333 nan 8.190 nan 0.000 0.431 74 R N 2.978 123.466 120.500 -0.020 0.000 2.365 74 R HA 0.371 4.711 4.340 -0.001 0.000 0.223 74 R C 0.286 176.567 176.300 -0.032 0.000 0.899 74 R CA -0.224 55.868 56.100 -0.012 0.000 1.059 74 R CB 0.915 31.211 30.300 -0.008 0.000 1.086 74 R HN 0.625 nan 8.270 nan 0.000 0.522 75 Q N 1.272 121.038 119.800 -0.057 0.000 2.280 75 Q HA 0.255 4.595 4.340 -0.001 0.000 0.259 75 Q C -1.544 174.435 176.000 -0.036 0.000 0.964 75 Q CA -0.695 55.068 55.803 -0.067 0.000 0.844 75 Q CB 1.813 30.448 28.738 -0.171 0.000 1.334 75 Q HN 0.108 nan 8.270 nan 0.000 0.423 76 N N 1.653 120.381 118.700 0.046 0.000 2.412 76 N HA 0.357 5.097 4.740 -0.001 0.000 0.254 76 N C -0.846 174.750 175.510 0.143 0.000 1.232 76 N CA 0.902 53.997 53.050 0.075 0.000 0.880 76 N CB 1.155 39.683 38.487 0.069 0.000 1.076 76 N HN 0.651 nan 8.380 nan 0.000 0.458 77 A N 2.065 124.936 122.820 0.085 0.000 2.586 77 A HA 0.688 5.008 4.320 -0.001 0.000 0.291 77 A C -1.245 176.393 177.584 0.090 0.000 1.062 77 A CA -0.666 51.454 52.037 0.139 0.000 0.666 77 A CB 1.161 20.206 19.000 0.076 0.000 1.281 77 A HN 0.497 nan 8.150 nan 0.000 0.421 78 I N 0.758 121.437 120.570 0.180 0.000 2.533 78 I HA 0.533 4.703 4.170 -0.001 0.000 0.290 78 I C -0.183 176.104 176.117 0.282 0.000 1.056 78 I CA -0.546 60.861 61.300 0.178 0.000 1.057 78 I CB 2.291 40.345 38.000 0.089 0.000 1.240 78 I HN 0.525 nan 8.210 nan 0.000 0.423 79 S N 5.113 120.930 115.700 0.196 0.000 2.552 79 S HA 0.654 5.123 4.470 -0.001 0.000 0.314 79 S C -0.817 173.933 174.600 0.250 0.000 1.099 79 S CA -0.471 57.840 58.200 0.185 0.000 1.070 79 S CB 1.156 64.362 63.200 0.011 0.000 0.998 79 S HN 0.297 nan 8.310 nan 0.000 0.474 80 V N 4.015 124.120 119.914 0.318 0.000 2.483 80 V HA 0.812 4.931 4.120 -0.001 0.000 0.295 80 V C 0.804 176.946 176.094 0.079 0.000 1.035 80 V CA -0.508 61.907 62.300 0.191 0.000 0.896 80 V CB 1.560 33.556 31.823 0.287 0.000 0.986 80 V HN 0.947 nan 8.190 nan 0.000 0.447 81 G N 4.370 113.140 108.800 -0.050 0.000 2.590 81 G HA2 0.681 4.641 3.960 -0.001 0.000 0.310 81 G HA3 0.681 4.641 3.960 -0.001 0.000 0.310 81 G C -1.129 173.674 174.900 -0.161 0.000 1.347 81 G CA -0.475 44.587 45.100 -0.064 0.000 0.963 81 G HN 0.423 nan 8.290 nan 0.000 0.494 82 I N 3.135 123.578 120.570 -0.211 0.000 2.328 82 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 82 I C 0.176 176.204 176.117 -0.149 0.000 1.012 82 I CA -0.615 60.517 61.300 -0.280 0.000 1.195 82 I CB 1.170 38.795 38.000 -0.624 0.000 1.350 82 I HN 0.252 nan 8.210 nan 0.000 0.464 83 L N 4.858 126.038 121.223 -0.072 0.000 2.349 83 L HA 0.393 4.733 4.340 -0.001 0.000 0.275 83 L C 1.598 178.486 176.870 0.029 0.000 1.115 83 L CA -0.369 54.472 54.840 0.001 0.000 0.820 83 L CB 1.129 43.202 42.059 0.023 0.000 1.135 83 L HN 0.685 nan 8.230 nan 0.000 0.445 84 A N 2.893 125.747 122.820 0.057 0.000 1.972 84 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 84 A C 0.726 178.339 177.584 0.048 0.000 1.169 84 A CA 1.174 53.251 52.037 0.067 0.000 0.635 84 A CB -0.277 18.761 19.000 0.064 0.000 0.810 84 A HN 0.873 nan 8.150 nan 0.000 0.446 85 E N -0.727 119.498 120.200 0.042 0.000 2.408 85 E HA 0.497 4.847 4.350 -0.001 0.000 0.275 85 E C -3.222 173.404 176.600 0.042 0.000 0.935 85 E CA -2.666 53.756 56.400 0.037 0.000 0.775 85 E CB 1.649 31.369 29.700 0.034 0.000 1.277 85 E HN -0.005 nan 8.360 nan 0.000 0.455 86 P HA 0.056 nan 4.420 nan 0.000 0.268 86 P C -0.509 176.836 177.300 0.075 0.000 1.205 86 P CA -0.263 62.870 63.100 0.055 0.000 0.771 86 P CB 0.956 32.684 31.700 0.046 0.000 0.858 87 V N 3.482 123.471 119.914 0.124 0.000 2.604 87 V HA 0.237 4.356 4.120 -0.001 0.000 0.305 87 V C 0.276 176.502 176.094 0.219 0.000 1.043 87 V CA -0.812 61.575 62.300 0.145 0.000 0.888 87 V CB 1.613 33.545 31.823 0.182 0.000 0.995 87 V HN 0.442 nan 8.190 nan 0.000 0.429 88 N N 3.050 121.813 118.700 0.105 0.000 2.475 88 N HA 0.472 5.212 4.740 -0.001 0.000 0.267 88 N C -1.072 174.472 175.510 0.058 0.000 1.169 88 N CA 0.330 53.443 53.050 0.104 0.000 0.947 88 N CB 0.245 38.745 38.487 0.021 0.000 1.061 88 N HN 0.454 nan 8.380 nan 0.000 0.466 89 F N 0.258 120.215 119.950 0.012 0.000 2.551 89 F HA 0.306 4.833 4.527 -0.001 0.000 0.316 89 F C 0.788 176.599 175.800 0.018 0.000 1.089 89 F CA -0.874 57.136 58.000 0.016 0.000 0.915 89 F CB 1.406 40.423 39.000 0.028 0.000 1.186 89 F HN 0.291 nan 8.300 nan 0.000 0.456 90 E N 1.237 121.529 120.200 0.153 0.000 2.383 90 E HA -0.006 4.343 4.350 -0.001 0.000 0.264 90 E C -0.703 175.975 176.600 0.130 0.000 1.050 90 E CA -0.337 56.123 56.400 0.100 0.000 0.896 90 E CB 0.587 30.316 29.700 0.049 0.000 0.982 90 E HN 0.390 nan 8.360 nan 0.000 0.424 91 D N 2.652 123.108 120.400 0.093 0.000 2.401 91 D HA -0.076 4.563 4.640 -0.001 0.000 0.254 91 D C 0.676 177.031 176.300 0.091 0.000 1.192 91 D CA 0.277 54.329 54.000 0.087 0.000 0.885 91 D CB 0.879 41.717 40.800 0.062 0.000 1.147 91 D HN 0.502 nan 8.370 nan 0.000 0.478 92 M N 3.300 122.961 119.600 0.102 0.000 2.202 92 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 92 M C 1.624 177.980 176.300 0.094 0.000 1.063 92 M CA 1.834 57.202 55.300 0.114 0.000 1.097 92 M CB 0.006 32.674 32.600 0.114 0.000 1.382 92 M HN 0.477 nan 8.290 nan 0.000 0.413 93 G N -1.398 107.445 108.800 0.072 0.000 2.744 93 G HA2 0.200 4.159 3.960 -0.001 0.000 0.211 93 G HA3 0.200 4.159 3.960 -0.001 0.000 0.211 93 G C 1.040 175.971 174.900 0.053 0.000 1.143 93 G CA 0.572 45.707 45.100 0.058 0.000 0.788 93 G HN 0.732 nan 8.290 nan 0.000 0.534 94 G N -0.533 108.299 108.800 0.054 0.000 2.175 94 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 94 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 94 G C 0.278 175.197 174.900 0.032 0.000 0.982 94 G CA 0.130 45.255 45.100 0.041 0.000 0.641 94 G HN 0.433 nan 8.290 nan 0.000 0.527 95 E N 0.968 121.188 120.200 0.034 0.000 2.436 95 E HA 0.148 4.497 4.350 -0.001 0.000 0.262 95 E C -0.527 176.087 176.600 0.025 0.000 1.063 95 E CA -0.543 55.874 56.400 0.028 0.000 0.944 95 E CB 0.762 30.480 29.700 0.030 0.000 0.950 95 E HN 0.333 nan 8.360 nan 0.000 0.444 96 P HA -0.101 nan 4.420 nan 0.000 0.215 96 P C -0.167 177.144 177.300 0.018 0.000 1.157 96 P CA 0.878 63.987 63.100 0.015 0.000 0.859 96 P CB 0.263 31.969 31.700 0.011 0.000 0.786 97 D N 2.345 122.757 120.400 0.021 0.000 2.425 97 D HA 0.125 4.764 4.640 -0.001 0.000 0.247 97 D C -1.685 174.635 176.300 0.034 0.000 1.147 97 D CA -0.913 53.101 54.000 0.024 0.000 0.879 97 D CB 0.212 41.026 40.800 0.024 0.000 1.179 97 D HN 0.277 nan 8.370 nan 0.000 0.456 98 P HA 0.108 nan 4.420 nan 0.000 0.276 98 P C -0.490 176.852 177.300 0.069 0.000 1.261 98 P CA -0.512 62.620 63.100 0.054 0.000 0.800 98 P CB 0.923 32.648 31.700 0.042 0.000 1.066 99 V N 2.938 122.914 119.914 0.103 0.000 2.407 99 V HA 0.236 4.355 4.120 -0.001 0.000 0.278 99 V C -1.873 174.293 176.094 0.119 0.000 1.037 99 V CA -1.755 60.605 62.300 0.100 0.000 0.900 99 V CB 1.089 32.974 31.823 0.103 0.000 0.983 99 V HN 0.549 nan 8.190 nan 0.000 0.459 100 P HA 0.189 nan 4.420 nan 0.000 0.266 100 P C -0.380 176.963 177.300 0.071 0.000 1.586 100 P CA -0.021 63.128 63.100 0.081 0.000 1.088 100 P CB 0.804 32.536 31.700 0.053 0.000 1.584 101 V N 5.663 125.640 119.914 0.106 0.000 2.614 101 V HA 0.194 4.313 4.120 -0.001 0.000 0.291 101 V C 1.764 177.865 176.094 0.011 0.000 1.049 101 V CA 0.122 62.433 62.300 0.019 0.000 1.038 101 V CB 1.176 32.939 31.823 -0.101 0.000 0.980 101 V HN 0.476 nan 8.190 nan 0.000 0.481 102 R N 2.295 122.771 120.500 -0.040 0.000 2.412 102 R HA 0.306 4.645 4.340 -0.001 0.000 0.212 102 R C -0.634 175.602 176.300 -0.106 0.000 0.878 102 R CA 0.255 56.330 56.100 -0.042 0.000 1.022 102 R CB 1.252 31.537 30.300 -0.025 0.000 1.265 102 R HN 0.515 nan 8.270 nan 0.000 0.620 103 V N 2.123 121.937 119.914 -0.166 0.000 2.540 103 V HA 0.376 4.495 4.120 -0.001 0.000 0.302 103 V C -0.412 175.446 176.094 -0.394 0.000 1.035 103 V CA -0.773 61.349 62.300 -0.297 0.000 0.873 103 V CB 2.374 33.992 31.823 -0.342 0.000 0.992 103 V HN -0.193 nan 8.190 nan 0.000 0.428 104 V N 4.990 124.655 119.914 -0.415 0.000 2.448 104 V HA 0.510 4.630 4.120 -0.001 0.000 0.295 104 V C -0.930 174.971 176.094 -0.322 0.000 1.025 104 V CA -0.437 61.667 62.300 -0.328 0.000 0.859 104 V CB 1.569 33.288 31.823 -0.174 0.000 0.988 104 V HN 0.696 nan 8.190 nan 0.000 0.431 105 F N 4.577 124.538 119.950 0.018 0.000 2.307 105 F HA 0.508 5.034 4.527 -0.001 0.000 0.369 105 F C 0.341 176.196 175.800 0.093 0.000 1.076 105 F CA -0.483 57.563 58.000 0.076 0.000 1.149 105 F CB 1.347 40.403 39.000 0.093 0.000 1.410 105 F HN 0.418 nan 8.300 nan 0.000 0.481 106 M N 5.203 124.958 119.600 0.258 0.000 2.188 106 M HA 0.395 4.874 4.480 -0.001 0.000 0.354 106 M C -1.376 175.077 176.300 0.254 0.000 1.342 106 M CA 0.043 55.490 55.300 0.245 0.000 1.117 106 M CB 0.343 33.077 32.600 0.222 0.000 1.670 106 M HN 0.431 nan 8.290 nan 0.000 0.466 107 L N 5.721 127.106 121.223 0.270 0.000 2.287 107 L HA 0.657 4.996 4.340 -0.001 0.000 0.287 107 L C -0.232 176.805 176.870 0.278 0.000 1.022 107 L CA -0.763 54.205 54.840 0.212 0.000 0.814 107 L CB 1.447 43.588 42.059 0.137 0.000 1.217 107 L HN 0.830 nan 8.230 nan 0.000 0.420 108 A N 6.167 129.095 122.820 0.180 0.000 2.508 108 A HA 0.669 4.989 4.320 -0.001 0.000 0.336 108 A C -0.535 177.101 177.584 0.086 0.000 1.360 108 A CA -0.373 51.753 52.037 0.149 0.000 0.841 108 A CB 0.154 19.094 19.000 -0.099 0.000 1.136 108 A HN 0.668 nan 8.150 nan 0.000 0.489 109 L N 2.103 123.402 121.223 0.127 0.000 2.296 109 L HA 0.484 4.823 4.340 -0.001 0.000 0.286 109 L C 1.379 178.307 176.870 0.097 0.000 1.023 109 L CA -0.585 54.299 54.840 0.074 0.000 0.812 109 L CB 1.954 44.038 42.059 0.041 0.000 1.223 109 L HN 0.700 nan 8.230 nan 0.000 0.421 110 G N 1.962 110.788 108.800 0.044 0.000 2.813 110 G HA2 0.089 4.048 3.960 -0.001 0.000 0.209 110 G HA3 0.089 4.048 3.960 -0.001 0.000 0.209 110 G C 0.230 175.091 174.900 -0.066 0.000 1.150 110 G CA 0.184 45.309 45.100 0.041 0.000 0.785 110 G HN 0.573 nan 8.290 nan 0.000 0.535 111 E N -0.869 119.244 120.200 -0.145 0.000 2.292 111 E HA 0.343 4.692 4.350 -0.001 0.000 0.272 111 E C 0.650 177.080 176.600 -0.283 0.000 0.881 111 E CA -0.400 55.814 56.400 -0.309 0.000 0.754 111 E CB 1.776 31.368 29.700 -0.179 0.000 1.201 111 E HN 0.046 nan 8.360 nan 0.000 0.425 112 S N 1.639 117.098 115.700 -0.402 0.000 2.474 112 S HA -0.181 4.289 4.470 -0.001 0.000 0.235 112 S C 1.268 175.802 174.600 -0.109 0.000 0.997 112 S CA 1.105 59.205 58.200 -0.167 0.000 0.949 112 S CB -0.436 62.708 63.200 -0.094 0.000 0.766 112 S HN 0.597 nan 8.310 nan 0.000 0.517 113 N N 1.064 119.690 118.700 -0.123 0.000 2.550 113 N HA 0.033 4.772 4.740 -0.001 0.000 0.186 113 N C 1.090 176.554 175.510 -0.076 0.000 1.110 113 N CA 0.586 53.585 53.050 -0.086 0.000 0.912 113 N CB -0.277 38.161 38.487 -0.081 0.000 0.968 113 N HN 0.235 nan 8.380 nan 0.000 0.448 114 K N 0.230 120.580 120.400 -0.083 0.000 2.356 114 K HA 0.188 4.507 4.320 -0.001 0.000 0.195 114 K C 1.806 178.365 176.600 -0.070 0.000 1.037 114 K CA 0.356 56.598 56.287 -0.075 0.000 1.014 114 K CB 0.133 32.589 32.500 -0.073 0.000 0.815 114 K HN 0.300 nan 8.250 nan 0.000 0.507 115 Q N 0.027 119.788 119.800 -0.066 0.000 2.030 115 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 115 Q C 1.855 177.818 176.000 -0.060 0.000 0.986 115 Q CA 1.527 57.289 55.803 -0.068 0.000 0.843 115 Q CB -0.294 28.404 28.738 -0.066 0.000 0.904 115 Q HN 0.181 nan 8.270 nan 0.000 0.420 116 L N 1.495 122.687 121.223 -0.051 0.000 1.971 116 L HA -0.265 4.075 4.340 -0.001 0.000 0.215 116 L C 1.977 178.826 176.870 -0.035 0.000 1.072 116 L CA 2.280 57.096 54.840 -0.041 0.000 0.758 116 L CB -0.814 41.223 42.059 -0.037 0.000 0.889 116 L HN 0.188 nan 8.230 nan 0.000 0.433 117 N N -0.881 117.795 118.700 -0.040 0.000 2.043 117 N HA -0.196 4.543 4.740 -0.001 0.000 0.193 117 N C 1.728 177.227 175.510 -0.017 0.000 1.037 117 N CA 2.105 55.135 53.050 -0.033 0.000 0.851 117 N CB -0.382 38.072 38.487 -0.055 0.000 1.027 117 N HN 0.264 nan 8.380 nan 0.000 0.422 118 V N 0.548 120.433 119.914 -0.048 0.000 2.343 118 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 118 V C 2.306 178.415 176.094 0.024 0.000 1.051 118 V CA 1.476 63.751 62.300 -0.043 0.000 1.036 118 V CB -0.731 31.039 31.823 -0.088 0.000 0.654 118 V HN 0.384 nan 8.190 nan 0.000 0.451 119 L N 1.582 122.795 121.223 -0.015 0.000 2.046 119 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 119 L C 2.354 179.216 176.870 -0.014 0.000 1.077 119 L CA 2.436 57.262 54.840 -0.023 0.000 0.747 119 L CB -1.434 40.600 42.059 -0.042 0.000 0.896 119 L HN 0.257 nan 8.230 nan 0.000 0.432 120 G N -1.360 107.438 108.800 -0.003 0.000 2.442 120 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.219 120 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.219 120 G C 1.383 176.277 174.900 -0.010 0.000 1.141 120 G CA 0.791 45.883 45.100 -0.013 0.000 0.763 120 G HN 0.629 nan 8.290 nan 0.000 0.554 121 W N 0.978 122.177 121.300 -0.169 0.000 2.379 121 W HA -0.015 4.645 4.660 -0.001 0.000 0.307 121 W C 2.290 178.646 176.519 -0.271 0.000 1.200 121 W CA 1.016 58.232 57.345 -0.215 0.000 1.297 121 W CB -0.097 29.224 29.460 -0.231 0.000 1.140 121 W HN 0.045 nan 8.180 nan 0.000 0.507 122 I N 0.432 120.951 120.570 -0.085 0.000 2.099 122 I HA -0.337 3.832 4.170 -0.001 0.000 0.239 122 I C 2.335 178.256 176.117 -0.326 0.000 1.066 122 I CA 1.769 62.873 61.300 -0.328 0.000 1.324 122 I CB -1.569 36.323 38.000 -0.181 0.000 1.037 122 I HN 0.093 nan 8.210 nan 0.000 0.401 123 M N 0.737 120.225 119.600 -0.188 0.000 2.108 123 M HA -0.295 4.184 4.480 -0.001 0.000 0.257 123 M C 1.772 177.950 176.300 -0.204 0.000 1.071 123 M CA 2.077 57.288 55.300 -0.148 0.000 1.093 123 M CB -0.546 31.995 32.600 -0.098 0.000 1.345 123 M HN 0.184 nan 8.290 nan 0.000 0.403 124 D N -1.187 119.041 120.400 -0.287 0.000 2.084 124 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 124 D C 1.930 177.974 176.300 -0.428 0.000 0.985 124 D CA 1.802 55.603 54.000 -0.332 0.000 0.826 124 D CB 0.016 40.594 40.800 -0.370 0.000 0.978 124 D HN 0.290 nan 8.370 nan 0.000 0.456 125 V N 0.500 120.010 119.914 -0.673 0.000 2.515 125 V HA -0.160 3.959 4.120 -0.001 0.000 0.250 125 V C 2.244 178.150 176.094 -0.313 0.000 1.058 125 V CA 1.546 63.432 62.300 -0.690 0.000 1.064 125 V CB -1.256 29.907 31.823 -1.100 0.000 0.675 125 V HN 0.449 nan 8.190 nan 0.000 0.461 126 I N -1.799 118.638 120.570 -0.222 0.000 3.176 126 I HA -0.038 4.131 4.170 -0.001 0.000 0.275 126 I C 2.149 178.238 176.117 -0.046 0.000 1.298 126 I CA 1.264 62.533 61.300 -0.052 0.000 1.445 126 I CB -0.582 37.414 38.000 -0.008 0.000 1.075 126 I HN 0.306 nan 8.210 nan 0.000 0.482 127 Q N 0.617 120.361 119.800 -0.093 0.000 2.356 127 Q HA 0.064 4.403 4.340 -0.001 0.000 0.205 127 Q C 0.165 176.133 176.000 -0.053 0.000 0.901 127 Q CA 0.010 55.774 55.803 -0.065 0.000 0.938 127 Q CB 0.338 29.028 28.738 -0.080 0.000 1.081 127 Q HN 0.409 nan 8.270 nan 0.000 0.517 128 D N 1.716 122.077 120.400 -0.065 0.000 2.517 128 D HA -0.021 4.618 4.640 -0.001 0.000 0.220 128 D C 0.695 177.029 176.300 0.057 0.000 1.158 128 D CA 0.133 54.120 54.000 -0.021 0.000 0.992 128 D CB 0.468 41.229 40.800 -0.065 0.000 1.058 128 D HN 0.192 nan 8.370 nan 0.000 0.516 129 E N 2.287 122.508 120.200 0.035 0.000 2.068 129 E HA -0.315 4.034 4.350 -0.001 0.000 0.207 129 E C 0.957 177.594 176.600 0.062 0.000 1.032 129 E CA 1.853 58.279 56.400 0.043 0.000 0.839 129 E CB 0.175 29.889 29.700 0.024 0.000 0.758 129 E HN 0.482 nan 8.360 nan 0.000 0.457 130 D N -1.021 119.418 120.400 0.064 0.000 2.104 130 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 130 D C 1.826 178.172 176.300 0.076 0.000 0.994 130 D CA 1.369 55.404 54.000 0.058 0.000 0.830 130 D CB -0.308 40.525 40.800 0.054 0.000 0.959 130 D HN 0.242 nan 8.370 nan 0.000 0.452 131 F N 0.295 120.238 119.950 -0.012 0.000 2.095 131 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 131 F C 2.174 177.980 175.800 0.011 0.000 1.104 131 F CA 1.418 59.414 58.000 -0.005 0.000 1.232 131 F CB -0.154 38.824 39.000 -0.036 0.000 0.987 131 F HN -0.018 nan 8.300 nan 0.000 0.475 132 M N -0.062 119.678 119.600 0.233 0.000 2.159 132 M HA -0.239 4.240 4.480 -0.001 0.000 0.263 132 M C 2.135 178.450 176.300 0.024 0.000 1.063 132 M CA 1.626 57.013 55.300 0.144 0.000 1.110 132 M CB -1.436 31.246 32.600 0.136 0.000 1.374 132 M HN 0.338 nan 8.290 nan 0.000 0.411 133 Q N -0.382 119.426 119.800 0.013 0.000 2.079 133 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 133 Q C 2.119 178.097 176.000 -0.037 0.000 0.974 133 Q CA 0.992 56.791 55.803 -0.006 0.000 0.840 133 Q CB -0.108 28.632 28.738 0.003 0.000 0.898 133 Q HN 0.504 nan 8.270 nan 0.000 0.430 134 Q N 0.442 120.192 119.800 -0.083 0.000 2.226 134 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 134 Q C 2.102 178.028 176.000 -0.123 0.000 0.975 134 Q CA 0.963 56.696 55.803 -0.117 0.000 0.866 134 Q CB -0.107 28.518 28.738 -0.189 0.000 0.915 134 Q HN 0.465 nan 8.270 nan 0.000 0.440 135 L N 0.006 121.137 121.223 -0.153 0.000 2.275 135 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 135 L C 2.006 178.858 176.870 -0.030 0.000 1.119 135 L CA 0.600 55.379 54.840 -0.102 0.000 0.790 135 L CB -0.318 41.693 42.059 -0.081 0.000 0.919 135 L HN 0.172 nan 8.230 nan 0.000 0.443 136 L N -0.761 120.453 121.223 -0.016 0.000 2.558 136 L HA -0.021 4.318 4.340 -0.001 0.000 0.225 136 L C 2.032 178.938 176.870 0.060 0.000 1.128 136 L CA 0.141 54.995 54.840 0.023 0.000 0.868 136 L CB -0.092 41.973 42.059 0.010 0.000 1.006 136 L HN 0.224 nan 8.230 nan 0.000 0.454 137 V N -5.115 114.823 119.914 0.040 0.000 3.151 137 V HA 0.199 4.318 4.120 -0.001 0.000 0.241 137 V C 1.209 177.332 176.094 0.047 0.000 1.173 137 V CA -0.217 62.105 62.300 0.038 0.000 1.154 137 V CB 0.058 31.887 31.823 0.010 0.000 0.898 137 V HN 0.082 nan 8.190 nan 0.000 0.473 138 M N 3.481 123.110 119.600 0.048 0.000 2.226 138 M HA 0.275 4.755 4.480 -0.001 0.000 0.324 138 M C 0.430 176.796 176.300 0.111 0.000 1.112 138 M CA 0.089 55.422 55.300 0.056 0.000 1.176 138 M CB 0.280 32.900 32.600 0.033 0.000 1.430 138 M HN 0.668 nan 8.290 nan 0.000 0.462 139 N N 0.433 119.178 118.700 0.074 0.000 2.379 139 N HA 0.098 4.837 4.740 -0.001 0.000 0.260 139 N C -0.038 175.571 175.510 0.165 0.000 1.254 139 N CA -0.436 52.650 53.050 0.060 0.000 0.958 139 N CB 0.351 38.844 38.487 0.011 0.000 1.208 139 N HN 0.480 nan 8.380 nan 0.000 0.532 140 D N -0.591 119.911 120.400 0.169 0.000 2.133 140 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 140 D C 0.760 177.178 176.300 0.197 0.000 0.997 140 D CA 1.339 55.467 54.000 0.213 0.000 0.840 140 D CB -0.260 40.638 40.800 0.163 0.000 0.947 140 D HN 0.575 nan 8.370 nan 0.000 0.452 141 D N 0.800 121.285 120.400 0.142 0.000 2.117 141 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 141 D C 1.997 178.430 176.300 0.222 0.000 0.987 141 D CA 0.758 54.864 54.000 0.177 0.000 0.829 141 D CB -0.088 40.775 40.800 0.104 0.000 0.961 141 D HN 0.432 nan 8.370 nan 0.000 0.460 142 E N 0.393 120.685 120.200 0.154 0.000 2.047 142 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 142 E C 2.420 179.108 176.600 0.147 0.000 0.987 142 E CA 0.444 56.917 56.400 0.122 0.000 0.799 142 E CB -0.008 29.737 29.700 0.075 0.000 0.752 142 E HN 0.290 nan 8.360 nan 0.000 0.449 143 I N 0.611 121.290 120.570 0.182 0.000 2.208 143 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 143 I C 2.500 178.828 176.117 0.353 0.000 1.097 143 I CA 1.185 62.609 61.300 0.207 0.000 1.363 143 I CB -0.323 37.809 38.000 0.219 0.000 1.051 143 I HN 0.153 nan 8.210 nan 0.000 0.413 144 Y N 2.028 122.484 120.300 0.260 0.000 2.097 144 Y HA -0.319 4.231 4.550 -0.001 0.000 0.282 144 Y C 2.712 178.831 175.900 0.366 0.000 1.152 144 Y CA 1.659 59.946 58.100 0.312 0.000 1.136 144 Y CB -0.484 38.023 38.460 0.077 0.000 0.975 144 Y HN 0.153 nan 8.280 nan 0.000 0.498 145 Q N 0.266 120.067 119.800 0.002 0.000 2.061 145 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 145 Q C 2.551 178.609 176.000 0.097 0.000 0.984 145 Q CA 2.214 57.971 55.803 -0.076 0.000 0.846 145 Q CB -0.991 27.768 28.738 0.034 0.000 0.902 145 Q HN 0.689 nan 8.270 nan 0.000 0.421 146 S N 0.544 116.344 115.700 0.167 0.000 2.356 146 S HA -0.103 4.367 4.470 -0.001 0.000 0.223 146 S C 2.133 176.987 174.600 0.423 0.000 1.032 146 S CA 1.008 59.357 58.200 0.249 0.000 1.005 146 S CB -0.594 62.672 63.200 0.110 0.000 0.867 146 S HN 0.282 nan 8.310 nan 0.000 0.449 147 I N 0.088 120.935 120.570 0.461 0.000 2.202 147 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 147 I C 2.545 178.831 176.117 0.281 0.000 1.091 147 I CA 1.648 63.219 61.300 0.453 0.000 1.368 147 I CB -0.507 37.698 38.000 0.341 0.000 1.058 147 I HN 0.244 nan 8.210 nan 0.000 0.410 148 Y N 1.977 122.416 120.300 0.232 0.000 2.053 148 Y HA -0.375 4.174 4.550 -0.001 0.000 0.277 148 Y C 2.811 178.749 175.900 0.064 0.000 1.159 148 Y CA 2.612 60.801 58.100 0.148 0.000 1.125 148 Y CB -0.651 37.730 38.460 -0.132 0.000 0.969 148 Y HN 0.087 nan 8.280 nan 0.000 0.492 149 T N 0.177 114.906 114.554 0.291 0.000 2.635 149 T HA -0.311 4.038 4.350 -0.001 0.000 0.267 149 T C 1.839 176.608 174.700 0.115 0.000 1.040 149 T CA 1.933 64.147 62.100 0.191 0.000 1.156 149 T CB -0.462 68.516 68.868 0.184 0.000 0.863 149 T HN 0.237 nan 8.240 nan 0.000 0.430 150 R N 0.738 121.342 120.500 0.174 0.000 2.103 150 R HA -0.067 4.272 4.340 -0.001 0.000 0.242 150 R C 2.247 178.675 176.300 0.213 0.000 1.142 150 R CA 1.452 57.654 56.100 0.169 0.000 0.960 150 R CB -0.669 29.724 30.300 0.156 0.000 0.858 150 R HN 0.478 nan 8.270 nan 0.000 0.439 151 I N -0.325 120.276 120.570 0.052 0.000 2.133 151 I HA -0.273 3.896 4.170 -0.001 0.000 0.238 151 I C 2.348 178.323 176.117 -0.237 0.000 1.074 151 I CA 1.780 62.922 61.300 -0.264 0.000 1.342 151 I CB -0.401 37.287 38.000 -0.521 0.000 1.053 151 I HN 0.354 nan 8.210 nan 0.000 0.404 152 S N -0.743 114.803 115.700 -0.258 0.000 2.425 152 S HA -0.037 4.433 4.470 -0.001 0.000 0.225 152 S C 1.007 175.558 174.600 -0.082 0.000 1.024 152 S CA 0.097 58.176 58.200 -0.203 0.000 0.951 152 S CB -0.227 62.813 63.200 -0.267 0.000 0.796 152 S HN 0.396 nan 8.310 nan 0.000 0.498 153 E N 0.000 120.183 120.200 -0.029 0.000 2.725 153 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.404 56.400 0.006 0.000 0.976 153 E CB 0.000 29.723 29.700 0.038 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440