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 1b4a_1_D DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 4 G C 0.000 174.902 174.900 0.003 0.000 0.946 4 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 5 Q N 0.651 120.481 119.800 0.050 0.000 2.082 5 Q HA -0.268 4.075 4.340 0.004 0.000 0.211 5 Q C 2.415 178.476 176.000 0.102 0.000 1.002 5 Q CA 1.955 57.845 55.803 0.147 0.000 0.868 5 Q CB -0.300 28.591 28.738 0.254 0.000 0.931 5 Q HN 0.545 nan 8.270 nan 0.000 0.414 6 R N 0.132 120.651 120.500 0.032 0.000 2.073 6 R HA -0.141 4.202 4.340 0.004 0.000 0.234 6 R C 2.143 178.345 176.300 -0.163 0.000 1.134 6 R CA 1.498 57.407 56.100 -0.318 0.000 0.952 6 R CB -0.243 29.963 30.300 -0.155 0.000 0.850 6 R HN 0.468 nan 8.270 nan 0.000 0.433 7 H N -0.483 118.492 119.070 -0.158 0.000 2.421 7 H HA -0.095 4.464 4.556 0.005 0.000 0.298 7 H C 2.121 177.379 175.328 -0.118 0.000 1.087 7 H CA 1.411 57.380 56.048 -0.130 0.000 1.330 7 H CB 0.060 29.774 29.762 -0.081 0.000 1.388 7 H HN 0.257 nan 8.280 nan 0.000 0.526 8 I N 0.559 121.153 120.570 0.040 0.000 2.439 8 I HA -0.199 3.973 4.170 0.004 0.000 0.251 8 I C 2.509 178.606 176.117 -0.034 0.000 1.139 8 I CA 0.749 62.054 61.300 0.009 0.000 1.438 8 I CB 0.001 38.021 38.000 0.032 0.000 1.085 8 I HN 0.047 nan 8.210 nan 0.000 0.427 9 K N 1.059 121.401 120.400 -0.098 0.000 2.155 9 K HA -0.013 4.309 4.320 0.004 0.000 0.203 9 K C 1.995 178.512 176.600 -0.139 0.000 1.052 9 K CA 1.329 57.538 56.287 -0.131 0.000 0.948 9 K CB -0.209 32.092 32.500 -0.331 0.000 0.728 9 K HN 0.308 nan 8.250 nan 0.000 0.448 10 I N 0.356 120.822 120.570 -0.172 0.000 2.394 10 I HA -0.260 3.912 4.170 0.004 0.000 0.251 10 I C 2.390 178.443 176.117 -0.106 0.000 1.136 10 I CA 0.953 62.161 61.300 -0.155 0.000 1.425 10 I CB -0.092 37.790 38.000 -0.196 0.000 1.079 10 I HN 0.110 nan 8.210 nan 0.000 0.425 11 R N 0.411 120.859 120.500 -0.086 0.000 2.073 11 R HA -0.224 4.119 4.340 0.004 0.000 0.234 11 R C 2.254 178.533 176.300 -0.035 0.000 1.134 11 R CA 1.783 57.849 56.100 -0.058 0.000 0.952 11 R CB -0.311 29.966 30.300 -0.040 0.000 0.850 11 R HN 0.440 nan 8.270 nan 0.000 0.433 12 E N 0.914 121.097 120.200 -0.029 0.000 2.047 12 E HA -0.175 4.178 4.350 0.004 0.000 0.191 12 E C 1.953 178.547 176.600 -0.010 0.000 0.987 12 E CA 1.027 57.419 56.400 -0.012 0.000 0.799 12 E CB -0.027 29.672 29.700 -0.001 0.000 0.752 12 E HN 0.244 nan 8.360 nan 0.000 0.449 13 I N 1.860 122.417 120.570 -0.021 0.000 2.127 13 I HA -0.281 3.891 4.170 0.004 0.000 0.241 13 I C 2.672 178.790 176.117 0.001 0.000 1.075 13 I CA 1.461 62.754 61.300 -0.011 0.000 1.334 13 I CB -0.446 37.538 38.000 -0.026 0.000 1.040 13 I HN 0.335 nan 8.210 nan 0.000 0.405 14 I N -2.197 118.370 120.570 -0.005 0.000 2.614 14 I HA -0.187 3.985 4.170 0.004 0.000 0.258 14 I C 2.108 178.239 176.117 0.024 0.000 1.189 14 I CA 1.276 62.591 61.300 0.026 0.000 1.462 14 I CB -0.217 37.799 38.000 0.027 0.000 1.092 14 I HN 0.144 nan 8.210 nan 0.000 0.442 15 M N 0.735 120.339 119.600 0.008 0.000 2.486 15 M HA 0.101 4.584 4.480 0.004 0.000 0.264 15 M C 2.121 178.427 176.300 0.010 0.000 1.125 15 M CA 0.911 56.217 55.300 0.009 0.000 1.144 15 M CB -0.791 31.811 32.600 0.002 0.000 1.353 15 M HN 0.175 nan 8.290 nan 0.000 0.466 16 S N 0.596 116.301 115.700 0.009 0.000 2.558 16 S HA 0.169 4.642 4.470 0.004 0.000 0.217 16 S C 0.636 175.243 174.600 0.012 0.000 0.975 16 S CA 0.002 58.208 58.200 0.010 0.000 0.912 16 S CB 0.075 63.281 63.200 0.010 0.000 0.776 16 S HN 0.473 nan 8.310 nan 0.000 0.526 17 N N 0.707 119.416 118.700 0.015 0.000 2.831 17 N HA 0.281 5.023 4.740 0.004 0.000 0.276 17 N C -2.022 173.501 175.510 0.021 0.000 1.416 17 N CA -0.581 52.480 53.050 0.017 0.000 0.799 17 N CB 1.101 39.600 38.487 0.021 0.000 1.554 17 N HN -0.112 nan 8.380 nan 0.000 0.541 18 D N 1.029 121.439 120.400 0.017 0.000 2.540 18 D HA 0.294 4.937 4.640 0.004 0.000 0.251 18 D C -0.312 175.999 176.300 0.019 0.000 1.159 18 D CA -0.228 53.779 54.000 0.013 0.000 0.974 18 D CB 0.288 41.087 40.800 -0.000 0.000 0.996 18 D HN 0.244 nan 8.370 nan 0.000 0.512 19 I N 1.984 122.581 120.570 0.046 0.000 2.421 19 I HA 0.049 4.221 4.170 0.004 0.000 0.291 19 I C 1.300 177.419 176.117 0.003 0.000 1.089 19 I CA 0.439 61.784 61.300 0.075 0.000 1.354 19 I CB 0.731 38.838 38.000 0.178 0.000 1.413 19 I HN 0.387 nan 8.210 nan 0.000 0.513 20 E N 2.836 123.014 120.200 -0.037 0.000 2.415 20 E HA 0.077 4.429 4.350 0.004 0.000 0.197 20 E C 0.096 176.596 176.600 -0.167 0.000 1.007 20 E CA 0.457 56.780 56.400 -0.128 0.000 0.890 20 E CB 0.753 30.418 29.700 -0.059 0.000 0.891 20 E HN 0.562 nan 8.360 nan 0.000 0.496 21 T N -0.820 113.720 114.554 -0.024 0.000 2.896 21 T HA 0.068 4.421 4.350 0.004 0.000 0.297 21 T C 0.214 175.049 174.700 0.225 0.000 1.108 21 T CA -0.600 61.534 62.100 0.057 0.000 1.004 21 T CB 2.090 70.978 68.868 0.034 0.000 1.159 21 T HN -0.053 nan 8.240 nan 0.000 0.499 22 Q N 0.832 120.773 119.800 0.235 0.000 2.124 22 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 22 Q C 1.276 177.329 176.000 0.088 0.000 0.977 22 Q CA 2.040 57.949 55.803 0.176 0.000 0.850 22 Q CB -0.028 28.777 28.738 0.111 0.000 0.901 22 Q HN 0.672 nan 8.270 nan 0.000 0.429 23 D N 0.118 120.560 120.400 0.070 0.000 2.144 23 D HA -0.174 4.469 4.640 0.004 0.000 0.199 23 D C 1.443 177.770 176.300 0.046 0.000 0.984 23 D CA 1.365 55.392 54.000 0.045 0.000 0.834 23 D CB 0.096 40.918 40.800 0.036 0.000 0.955 23 D HN 0.391 nan 8.370 nan 0.000 0.465 24 E N -0.424 119.811 120.200 0.059 0.000 2.110 24 E HA -0.173 4.179 4.350 0.004 0.000 0.193 24 E C 2.021 178.652 176.600 0.052 0.000 0.988 24 E CA 0.489 56.920 56.400 0.053 0.000 0.804 24 E CB -0.114 29.622 29.700 0.059 0.000 0.745 24 E HN 0.273 nan 8.360 nan 0.000 0.458 25 L N 0.898 122.158 121.223 0.063 0.000 2.109 25 L HA -0.088 4.254 4.340 0.004 0.000 0.207 25 L C 2.219 179.089 176.870 -0.001 0.000 1.086 25 L CA 1.190 56.044 54.840 0.024 0.000 0.760 25 L CB -0.248 41.807 42.059 -0.007 0.000 0.910 25 L HN -0.094 nan 8.230 nan 0.000 0.437 26 V N -0.143 119.776 119.914 0.008 0.000 2.343 26 V HA -0.258 3.865 4.120 0.004 0.000 0.247 26 V C 2.271 178.379 176.094 0.023 0.000 1.051 26 V CA 1.927 64.233 62.300 0.009 0.000 1.036 26 V CB -0.645 31.187 31.823 0.015 0.000 0.654 26 V HN 0.445 nan 8.190 nan 0.000 0.451 27 D N -0.399 120.017 120.400 0.028 0.000 2.117 27 D HA -0.146 4.496 4.640 0.004 0.000 0.198 27 D C 2.389 178.711 176.300 0.037 0.000 0.982 27 D CA 1.103 55.122 54.000 0.032 0.000 0.828 27 D CB -0.148 40.669 40.800 0.029 0.000 0.967 27 D HN 0.232 nan 8.370 nan 0.000 0.464 28 R N 0.082 120.600 120.500 0.031 0.000 2.096 28 R HA 0.005 4.347 4.340 0.004 0.000 0.235 28 R C 2.442 178.770 176.300 0.045 0.000 1.127 28 R CA 0.567 56.686 56.100 0.033 0.000 0.968 28 R CB -0.276 30.037 30.300 0.021 0.000 0.861 28 R HN 0.163 nan 8.270 nan 0.000 0.440 29 L N -0.724 120.518 121.223 0.031 0.000 2.109 29 L HA -0.110 4.232 4.340 0.004 0.000 0.207 29 L C 2.376 179.346 176.870 0.168 0.000 1.086 29 L CA 1.188 56.058 54.840 0.049 0.000 0.760 29 L CB -0.134 41.904 42.059 -0.035 0.000 0.910 29 L HN 0.078 nan 8.230 nan 0.000 0.437 30 R N -0.197 120.370 120.500 0.112 0.000 2.092 30 R HA -0.164 4.179 4.340 0.004 0.000 0.231 30 R C 2.154 178.510 176.300 0.093 0.000 1.119 30 R CA 1.141 57.305 56.100 0.106 0.000 0.970 30 R CB -0.085 30.255 30.300 0.065 0.000 0.864 30 R HN 0.286 nan 8.270 nan 0.000 0.440 31 E N -0.552 119.696 120.200 0.081 0.000 2.110 31 E HA -0.130 4.222 4.350 0.004 0.000 0.193 31 E C 1.438 178.086 176.600 0.080 0.000 0.988 31 E CA 1.106 57.545 56.400 0.064 0.000 0.804 31 E CB 0.006 29.737 29.700 0.053 0.000 0.745 31 E HN 0.404 nan 8.360 nan 0.000 0.458 32 A N -0.425 122.476 122.820 0.136 0.000 2.235 32 A HA 0.161 4.483 4.320 0.004 0.000 0.208 32 A C 1.602 179.275 177.584 0.148 0.000 1.172 32 A CA 1.029 53.178 52.037 0.185 0.000 0.786 32 A CB -0.273 18.903 19.000 0.293 0.000 0.804 32 A HN 0.403 nan 8.150 nan 0.000 0.479 33 G N -2.488 106.364 108.800 0.087 0.000 2.163 33 G HA2 -0.199 3.764 3.960 0.004 0.000 0.213 33 G HA3 -0.199 3.764 3.960 0.004 0.000 0.213 33 G C -0.148 174.644 174.900 -0.180 0.000 0.991 33 G CA -0.088 44.966 45.100 -0.077 0.000 0.653 33 G HN 0.329 nan 8.290 nan 0.000 0.518 34 F N 1.746 121.698 119.950 0.003 0.000 2.361 34 F HA 0.444 4.974 4.527 0.005 0.000 0.364 34 F C 0.562 176.364 175.800 0.003 0.000 1.120 34 F CA -1.188 56.814 58.000 0.003 0.000 1.102 34 F CB 1.212 40.215 39.000 0.005 0.000 1.183 34 F HN -0.020 nan 8.300 nan 0.000 0.476 35 N N 4.434 123.207 118.700 0.122 0.000 2.482 35 N HA 0.273 5.015 4.740 0.004 0.000 0.242 35 N C -0.963 174.602 175.510 0.091 0.000 1.100 35 N CA 0.041 53.143 53.050 0.086 0.000 0.946 35 N CB 0.824 39.335 38.487 0.040 0.000 1.227 35 N HN 0.446 nan 8.380 nan 0.000 0.508 36 V N 0.600 120.569 119.914 0.092 0.000 2.881 36 V HA 0.696 4.819 4.120 0.004 0.000 0.316 36 V C 0.543 176.662 176.094 0.041 0.000 1.070 36 V CA -0.823 61.517 62.300 0.067 0.000 0.976 36 V CB 1.327 33.186 31.823 0.061 0.000 1.038 36 V HN 0.502 nan 8.190 nan 0.000 0.446 37 T N -0.222 114.349 114.554 0.029 0.000 2.943 37 T HA 0.380 4.732 4.350 0.004 0.000 0.284 37 T C 0.735 175.443 174.700 0.013 0.000 1.015 37 T CA -0.580 61.532 62.100 0.020 0.000 1.042 37 T CB 1.665 70.543 68.868 0.016 0.000 1.055 37 T HN 0.697 nan 8.240 nan 0.000 0.500 38 Q N 0.560 120.367 119.800 0.011 0.000 2.181 38 Q HA -0.134 4.209 4.340 0.004 0.000 0.205 38 Q C 2.470 178.470 176.000 0.001 0.000 0.980 38 Q CA 1.742 57.549 55.803 0.007 0.000 0.862 38 Q CB -0.748 27.996 28.738 0.010 0.000 0.905 38 Q HN 0.919 nan 8.270 nan 0.000 0.429 39 A N 0.482 123.304 122.820 0.003 0.000 1.897 39 A HA -0.116 4.207 4.320 0.004 0.000 0.215 39 A C 2.336 179.918 177.584 -0.002 0.000 1.181 39 A CA 1.706 53.743 52.037 0.001 0.000 0.620 39 A CB -0.676 18.326 19.000 0.004 0.000 0.821 39 A HN 0.325 nan 8.150 nan 0.000 0.443 40 T N -0.183 114.373 114.554 0.003 0.000 2.708 40 T HA -0.122 4.230 4.350 0.004 0.000 0.266 40 T C 1.871 176.568 174.700 -0.006 0.000 1.037 40 T CA 1.674 63.778 62.100 0.006 0.000 1.146 40 T CB -0.430 68.448 68.868 0.017 0.000 0.865 40 T HN 0.137 nan 8.240 nan 0.000 0.435 41 V N 1.343 121.245 119.914 -0.020 0.000 2.490 41 V HA -0.151 3.971 4.120 0.004 0.000 0.250 41 V C 2.687 178.733 176.094 -0.079 0.000 1.061 41 V CA 1.856 64.123 62.300 -0.055 0.000 1.064 41 V CB -0.744 31.047 31.823 -0.053 0.000 0.670 41 V HN 0.504 nan 8.190 nan 0.000 0.461 42 S N -0.465 115.205 115.700 -0.051 0.000 2.383 42 S HA -0.224 4.249 4.470 0.004 0.000 0.227 42 S C 2.198 176.764 174.600 -0.057 0.000 1.026 42 S CA 1.731 59.900 58.200 -0.053 0.000 0.981 42 S CB -0.235 62.952 63.200 -0.023 0.000 0.818 42 S HN 0.568 nan 8.310 nan 0.000 0.472 43 R N 0.299 120.777 120.500 -0.037 0.000 2.073 43 R HA -0.046 4.297 4.340 0.004 0.000 0.229 43 R C 1.616 177.892 176.300 -0.041 0.000 1.120 43 R CA 1.713 57.798 56.100 -0.025 0.000 0.967 43 R CB -0.291 30.009 30.300 0.000 0.000 0.862 43 R HN 0.348 nan 8.270 nan 0.000 0.436 44 D N 0.607 120.977 120.400 -0.050 0.000 2.123 44 D HA -0.184 4.459 4.640 0.004 0.000 0.196 44 D C 1.827 177.982 176.300 -0.242 0.000 0.992 44 D CA 1.323 55.253 54.000 -0.117 0.000 0.833 44 D CB -0.180 40.549 40.800 -0.118 0.000 0.954 44 D HN 0.312 nan 8.370 nan 0.000 0.455 45 I N 0.395 120.827 120.570 -0.229 0.000 2.264 45 I HA -0.274 3.898 4.170 0.004 0.000 0.248 45 I C 2.278 178.278 176.117 -0.196 0.000 1.111 45 I CA 1.157 62.290 61.300 -0.279 0.000 1.382 45 I CB -0.111 37.699 38.000 -0.318 0.000 1.060 45 I HN -0.042 nan 8.210 nan 0.000 0.418 46 K N 0.609 120.931 120.400 -0.131 0.000 2.031 46 K HA -0.148 4.175 4.320 0.004 0.000 0.205 46 K C 2.059 178.608 176.600 -0.084 0.000 1.049 46 K CA 1.196 57.431 56.287 -0.087 0.000 0.939 46 K CB 0.002 32.471 32.500 -0.051 0.000 0.717 46 K HN 0.211 nan 8.250 nan 0.000 0.438 47 E N 0.138 120.289 120.200 -0.082 0.000 2.077 47 E HA -0.143 4.210 4.350 0.004 0.000 0.193 47 E C 1.655 178.195 176.600 -0.101 0.000 0.989 47 E CA 1.302 57.672 56.400 -0.050 0.000 0.800 47 E CB 0.096 29.816 29.700 0.034 0.000 0.746 47 E HN 0.267 nan 8.360 nan 0.000 0.452 48 M N -0.009 119.463 119.600 -0.214 0.000 2.618 48 M HA -0.007 4.475 4.480 0.004 0.000 0.240 48 M C -0.143 176.060 176.300 -0.161 0.000 1.123 48 M CA 0.490 55.653 55.300 -0.228 0.000 1.060 48 M CB 0.342 32.729 32.600 -0.354 0.000 1.535 48 M HN -0.021 nan 8.290 nan 0.000 0.507 49 Q N 1.088 120.804 119.800 -0.139 0.000 2.453 49 Q HA -0.173 4.169 4.340 0.004 0.000 0.294 49 Q C -0.535 175.373 176.000 -0.154 0.000 1.295 49 Q CA 0.373 56.104 55.803 -0.120 0.000 0.853 49 Q CB -2.251 26.434 28.738 -0.089 0.000 1.193 49 Q HN 0.574 nan 8.270 nan 0.000 0.461 50 L N -0.284 120.835 121.223 -0.173 0.000 2.492 50 L HA 0.200 4.543 4.340 0.004 0.000 0.280 50 L C 0.768 177.556 176.870 -0.137 0.000 1.240 50 L CA 0.396 55.138 54.840 -0.165 0.000 0.831 50 L CB 0.266 42.185 42.059 -0.233 0.000 1.100 50 L HN 0.031 nan 8.230 nan 0.000 0.505 51 V N 1.491 121.331 119.914 -0.123 0.000 3.160 51 V HA 0.453 4.575 4.120 0.004 0.000 0.310 51 V C -0.639 175.449 176.094 -0.010 0.000 1.181 51 V CA -0.940 61.231 62.300 -0.215 0.000 1.047 51 V CB 2.671 34.077 31.823 -0.696 0.000 1.068 51 V HN 0.591 nan 8.190 nan 0.000 0.441 52 K N 2.217 122.609 120.400 -0.013 0.000 2.307 52 K HA 0.615 4.937 4.320 0.004 0.000 0.263 52 K C -1.120 175.622 176.600 0.237 0.000 0.973 52 K CA -0.275 56.043 56.287 0.052 0.000 0.846 52 K CB 1.715 34.179 32.500 -0.060 0.000 1.100 52 K HN 0.577 nan 8.250 nan 0.000 0.438 53 V N 0.683 120.758 119.914 0.268 0.000 2.628 53 V HA 0.578 4.701 4.120 0.004 0.000 0.306 53 V C -2.607 173.560 176.094 0.122 0.000 1.045 53 V CA -2.966 59.508 62.300 0.290 0.000 0.905 53 V CB 1.584 33.497 31.823 0.150 0.000 0.997 53 V HN 0.484 nan 8.190 nan 0.000 0.436 54 P HA 0.322 nan 4.420 nan 0.000 0.271 54 P C -0.481 176.643 177.300 -0.294 0.000 1.216 54 P CA 0.027 62.748 63.100 -0.633 0.000 0.776 54 P CB 0.624 32.036 31.700 -0.479 0.000 0.881 55 M N 1.663 121.084 119.600 -0.298 0.000 2.686 55 M HA 0.448 4.930 4.480 0.004 0.000 0.262 55 M C 1.789 178.008 176.300 -0.135 0.000 1.139 55 M CA -0.654 54.553 55.300 -0.155 0.000 0.928 55 M CB 0.618 33.147 32.600 -0.119 0.000 1.482 55 M HN 0.305 nan 8.290 nan 0.000 0.545 56 A N 0.682 123.451 122.820 -0.086 0.000 1.851 56 A HA -0.201 4.122 4.320 0.004 0.000 0.216 56 A C 1.565 179.107 177.584 -0.070 0.000 1.195 56 A CA 2.381 54.379 52.037 -0.066 0.000 0.622 56 A CB -1.603 17.371 19.000 -0.044 0.000 0.831 56 A HN 0.972 nan 8.150 nan 0.000 0.444 57 N N -1.583 117.077 118.700 -0.068 0.000 2.244 57 N HA 0.130 4.872 4.740 0.004 0.000 0.183 57 N C 1.134 176.598 175.510 -0.076 0.000 1.016 57 N CA 1.156 54.171 53.050 -0.058 0.000 0.866 57 N CB -0.118 38.342 38.487 -0.044 0.000 0.980 57 N HN 0.800 nan 8.380 nan 0.000 0.430 58 G N 0.398 109.120 108.800 -0.129 0.000 2.227 58 G HA2 -0.163 3.800 3.960 0.004 0.000 0.168 58 G HA3 -0.163 3.800 3.960 0.004 0.000 0.168 58 G C 0.038 174.809 174.900 -0.215 0.000 1.006 58 G CA -0.547 44.449 45.100 -0.173 0.000 0.684 58 G HN 0.235 nan 8.290 nan 0.000 0.489 59 R N -0.853 119.546 120.500 -0.167 0.000 2.546 59 R HA 0.693 5.036 4.340 0.004 0.000 0.266 59 R C -0.550 175.628 176.300 -0.203 0.000 1.086 59 R CA -0.330 55.723 56.100 -0.078 0.000 1.160 59 R CB 0.484 30.763 30.300 -0.035 0.000 1.138 59 R HN 0.190 nan 8.270 nan 0.000 0.567 60 Y N 0.019 120.281 120.300 -0.064 0.000 2.509 60 Y HA 0.368 4.919 4.550 0.002 0.000 0.341 60 Y C -0.231 175.584 175.900 -0.140 0.000 1.038 60 Y CA -0.671 57.380 58.100 -0.081 0.000 1.089 60 Y CB 1.787 40.199 38.460 -0.081 0.000 1.241 60 Y HN 0.419 nan 8.280 nan 0.000 0.468 61 K N 0.183 120.592 120.400 0.015 0.000 2.482 61 K HA 0.537 4.860 4.320 0.004 0.000 0.257 61 K C -1.762 174.791 176.600 -0.078 0.000 0.969 61 K CA -0.990 55.241 56.287 -0.092 0.000 0.842 61 K CB 1.567 34.047 32.500 -0.032 0.000 1.359 61 K HN 0.558 nan 8.250 nan 0.000 0.441 62 Y N 0.549 120.858 120.300 0.015 0.000 2.457 62 Y HA 0.233 4.787 4.550 0.006 0.000 0.341 62 Y C 0.835 176.717 175.900 -0.030 0.000 1.240 62 Y CA 0.737 58.824 58.100 -0.021 0.000 1.437 62 Y CB 1.354 39.790 38.460 -0.040 0.000 1.328 62 Y HN 0.722 nan 8.280 nan 0.000 0.588 63 S N 1.003 116.787 115.700 0.140 0.000 2.615 63 S HA 0.358 4.831 4.470 0.004 0.000 0.268 63 S C -1.901 172.682 174.600 -0.029 0.000 1.146 63 S CA -0.868 57.355 58.200 0.040 0.000 0.818 63 S CB 0.489 63.710 63.200 0.035 0.000 1.111 63 S HN 0.375 nan 8.310 nan 0.000 0.465 64 L N 3.718 124.918 121.223 -0.038 0.000 2.453 64 L HA 0.358 4.700 4.340 0.004 0.000 0.272 64 L C -1.138 175.678 176.870 -0.090 0.000 1.182 64 L CA -1.222 53.579 54.840 -0.065 0.000 0.858 64 L CB 0.091 42.127 42.059 -0.039 0.000 1.120 64 L HN 0.515 nan 8.230 nan 0.000 0.474 65 P HA -0.152 nan 4.420 nan 0.000 0.217 65 P C 0.898 178.184 177.300 -0.025 0.000 1.148 65 P CA 1.154 64.145 63.100 -0.182 0.000 0.828 65 P CB 0.203 31.817 31.700 -0.142 0.000 0.783 66 S N -0.857 114.848 115.700 0.007 0.000 2.660 66 S HA -0.033 4.440 4.470 0.004 0.000 0.223 66 S C 0.794 175.435 174.600 0.068 0.000 0.963 66 S CA -0.106 58.125 58.200 0.052 0.000 0.932 66 S CB -0.984 62.233 63.200 0.029 0.000 0.775 66 S HN 0.235 nan 8.310 nan 0.000 0.531 67 D N 1.910 122.351 120.400 0.068 0.000 2.531 67 D HA -0.024 4.618 4.640 0.004 0.000 0.239 67 D C 0.965 177.334 176.300 0.115 0.000 1.144 67 D CA 0.323 54.371 54.000 0.081 0.000 0.869 67 D CB 0.581 41.430 40.800 0.081 0.000 1.160 67 D HN 0.231 nan 8.370 nan 0.000 0.484 68 Q N 2.205 122.051 119.800 0.077 0.000 2.297 68 Q HA -0.176 4.167 4.340 0.004 0.000 0.208 68 Q C 1.495 177.529 176.000 0.056 0.000 0.981 68 Q CA 1.110 56.949 55.803 0.060 0.000 0.876 68 Q CB 0.183 28.946 28.738 0.041 0.000 0.921 68 Q HN 0.468 nan 8.270 nan 0.000 0.446 69 R N -0.889 119.660 120.500 0.081 0.000 2.507 69 R HA 0.085 4.428 4.340 0.004 0.000 0.298 69 R C 0.944 177.328 176.300 0.139 0.000 0.999 69 R CA -0.186 55.956 56.100 0.070 0.000 1.082 69 R CB -0.182 30.147 30.300 0.048 0.000 1.246 69 R HN 0.201 nan 8.270 nan 0.000 0.553 70 F N 2.024 121.987 119.950 0.021 0.000 2.050 70 F HA 0.091 4.619 4.527 0.002 0.000 0.284 70 F C 0.484 176.301 175.800 0.028 0.000 1.194 70 F CA 0.386 58.407 58.000 0.035 0.000 1.131 70 F CB 0.151 39.170 39.000 0.032 0.000 1.009 70 F HN 0.068 nan 8.300 nan 0.000 0.487 71 N N 1.198 119.521 118.700 -0.629 0.000 2.816 71 N HA 0.272 5.014 4.740 0.004 0.000 0.236 71 N C -2.211 173.170 175.510 -0.214 0.000 1.076 71 N CA -2.736 49.985 53.050 -0.548 0.000 0.902 71 N CB 0.917 39.022 38.487 -0.637 0.000 1.149 71 N HN -0.006 nan 8.380 nan 0.000 0.506 72 P HA -0.125 nan 4.420 nan 0.000 0.216 72 P C 1.548 178.779 177.300 -0.114 0.000 1.150 72 P CA 0.494 63.527 63.100 -0.111 0.000 0.837 72 P CB 0.581 32.207 31.700 -0.123 0.000 0.786 73 L N -0.199 120.958 121.223 -0.109 0.000 2.017 73 L HA -0.148 4.194 4.340 0.004 0.000 0.208 73 L C 2.772 179.614 176.870 -0.047 0.000 1.073 73 L CA 1.850 56.649 54.840 -0.068 0.000 0.745 73 L CB -1.482 40.572 42.059 -0.008 0.000 0.894 73 L HN -0.030 nan 8.230 nan 0.000 0.432 74 Q N -0.679 119.088 119.800 -0.056 0.000 2.050 74 Q HA -0.248 4.095 4.340 0.004 0.000 0.202 74 Q C 2.183 178.173 176.000 -0.018 0.000 0.980 74 Q CA 1.687 57.471 55.803 -0.032 0.000 0.840 74 Q CB 0.043 28.758 28.738 -0.039 0.000 0.898 74 Q HN 0.478 nan 8.270 nan 0.000 0.424 75 K N 0.279 120.666 120.400 -0.022 0.000 2.147 75 K HA -0.114 4.209 4.320 0.004 0.000 0.205 75 K C 2.168 178.761 176.600 -0.012 0.000 1.049 75 K CA 0.732 57.017 56.287 -0.003 0.000 0.936 75 K CB -0.111 32.393 32.500 0.006 0.000 0.722 75 K HN 0.282 nan 8.250 nan 0.000 0.446 76 L N 1.323 122.525 121.223 -0.036 0.000 2.027 76 L HA -0.190 4.153 4.340 0.004 0.000 0.206 76 L C 2.592 179.453 176.870 -0.015 0.000 1.074 76 L CA 1.375 56.191 54.840 -0.041 0.000 0.745 76 L CB -0.203 41.802 42.059 -0.089 0.000 0.898 76 L HN 0.171 nan 8.230 nan 0.000 0.433 77 K N 0.170 120.563 120.400 -0.011 0.000 2.032 77 K HA -0.278 4.044 4.320 0.004 0.000 0.209 77 K C 2.193 178.796 176.600 0.004 0.000 1.048 77 K CA 1.808 58.093 56.287 -0.003 0.000 0.927 77 K CB -0.211 32.289 32.500 0.000 0.000 0.712 77 K HN 0.273 nan 8.250 nan 0.000 0.441 78 R N 0.087 120.592 120.500 0.007 0.000 2.081 78 R HA -0.133 4.210 4.340 0.004 0.000 0.235 78 R C 2.168 178.482 176.300 0.023 0.000 1.131 78 R CA 1.539 57.649 56.100 0.016 0.000 0.960 78 R CB -0.251 30.061 30.300 0.018 0.000 0.856 78 R HN 0.206 nan 8.270 nan 0.000 0.436 79 A N 1.096 123.930 122.820 0.023 0.000 1.873 79 A HA -0.110 4.213 4.320 0.004 0.000 0.215 79 A C 2.231 179.847 177.584 0.053 0.000 1.186 79 A CA 1.112 53.169 52.037 0.033 0.000 0.616 79 A CB -0.606 18.410 19.000 0.027 0.000 0.823 79 A HN 0.361 nan 8.150 nan 0.000 0.442 80 L N -0.756 120.497 121.223 0.051 0.000 2.012 80 L HA -0.174 4.169 4.340 0.004 0.000 0.210 80 L C 2.530 179.458 176.870 0.095 0.000 1.073 80 L CA 1.471 56.363 54.840 0.086 0.000 0.748 80 L CB -0.459 41.620 42.059 0.034 0.000 0.891 80 L HN 0.308 nan 8.230 nan 0.000 0.431 81 V N -0.273 119.666 119.914 0.042 0.000 2.688 81 V HA -0.294 3.828 4.120 0.004 0.000 0.256 81 V C 1.846 177.980 176.094 0.066 0.000 1.084 81 V CA 1.978 64.301 62.300 0.038 0.000 1.103 81 V CB -0.307 31.525 31.823 0.015 0.000 0.688 81 V HN 0.470 nan 8.190 nan 0.000 0.480 82 D N -0.722 119.718 120.400 0.067 0.000 2.259 82 D HA 0.012 4.655 4.640 0.004 0.000 0.216 82 D C 1.765 178.109 176.300 0.073 0.000 0.961 82 D CA 1.745 55.782 54.000 0.061 0.000 0.878 82 D CB 0.323 41.149 40.800 0.044 0.000 1.009 82 D HN 0.538 nan 8.370 nan 0.000 0.490 83 V N -1.686 118.281 119.914 0.089 0.000 3.605 83 V HA 0.287 4.410 4.120 0.004 0.000 0.284 83 V C 0.652 176.806 176.094 0.100 0.000 1.386 83 V CA -0.594 61.751 62.300 0.076 0.000 1.053 83 V CB -0.831 31.023 31.823 0.051 0.000 0.857 83 V HN -0.080 nan 8.190 nan 0.000 0.436 84 F N 1.037 120.993 119.950 0.009 0.000 2.602 84 F HA 0.377 4.907 4.527 0.004 0.000 0.367 84 F C 0.947 176.752 175.800 0.009 0.000 1.126 84 F CA 0.888 58.894 58.000 0.010 0.000 1.321 84 F CB 0.675 39.681 39.000 0.011 0.000 1.094 84 F HN 0.002 nan 8.300 nan 0.000 0.594 85 I N 2.222 122.224 120.570 -0.946 0.000 3.814 85 I HA 0.116 4.288 4.170 0.004 0.000 0.264 85 I C -0.564 174.974 176.117 -0.966 0.000 1.145 85 I CA -0.211 60.710 61.300 -0.632 0.000 1.375 85 I CB 0.417 38.212 38.000 -0.343 0.000 1.638 85 I HN 0.565 nan 8.210 nan 0.000 0.432 86 K N 1.049 120.709 120.400 -1.233 0.000 2.575 86 K HA 0.601 4.924 4.320 0.004 0.000 0.279 86 K C -2.025 174.341 176.600 -0.390 0.000 0.969 86 K CA -0.667 55.231 56.287 -0.648 0.000 0.868 86 K CB 3.029 35.388 32.500 -0.236 0.000 1.457 86 K HN -0.023 nan 8.250 nan 0.000 0.426 87 L N 1.800 123.067 121.223 0.073 0.000 2.438 87 L HA 0.581 4.924 4.340 0.004 0.000 0.270 87 L C -1.765 175.169 176.870 0.106 0.000 0.972 87 L CA 0.024 54.965 54.840 0.169 0.000 0.831 87 L CB 2.037 44.333 42.059 0.396 0.000 1.273 87 L HN 0.842 nan 8.230 nan 0.000 0.405 88 D N 2.042 122.479 120.400 0.062 0.000 2.592 88 D HA 0.902 5.544 4.640 0.004 0.000 0.263 88 D C -0.854 175.470 176.300 0.041 0.000 1.132 88 D CA 0.066 54.092 54.000 0.044 0.000 0.996 88 D CB 2.621 43.434 40.800 0.022 0.000 1.442 88 D HN 0.805 nan 8.370 nan 0.000 0.486 89 G N -1.117 107.702 108.800 0.032 0.000 2.466 89 G HA2 0.484 4.446 3.960 0.004 0.000 0.291 89 G HA3 0.484 4.446 3.960 0.004 0.000 0.291 89 G C -1.688 173.225 174.900 0.022 0.000 1.460 89 G CA -0.370 44.748 45.100 0.028 0.000 0.791 89 G HN 0.421 nan 8.290 nan 0.000 0.505 90 T N -1.160 113.405 114.554 0.019 0.000 3.105 90 T HA 0.675 5.027 4.350 0.004 0.000 0.321 90 T C 1.006 175.714 174.700 0.014 0.000 1.135 90 T CA 1.374 63.482 62.100 0.015 0.000 1.053 90 T CB 0.862 69.737 68.868 0.011 0.000 1.133 90 T HN 2.713 nan 8.240 nan 0.000 0.463 91 G N 5.148 113.955 108.800 0.012 0.000 2.596 91 G HA2 -0.358 3.605 3.960 0.004 0.000 0.304 91 G HA3 -0.358 3.605 3.960 0.004 0.000 0.304 91 G C 0.578 175.486 174.900 0.013 0.000 1.189 91 G CA 0.962 46.068 45.100 0.011 0.000 0.986 91 G HN 1.603 nan 8.290 nan 0.000 0.548 92 N N 0.070 118.779 118.700 0.014 0.000 2.251 92 N HA 0.458 5.200 4.740 0.004 0.000 0.217 92 N C 0.431 175.954 175.510 0.022 0.000 1.124 92 N CA -0.304 52.756 53.050 0.017 0.000 0.843 92 N CB 0.177 38.673 38.487 0.015 0.000 1.024 92 N HN 0.534 nan 8.380 nan 0.000 0.501 93 L N 0.587 121.823 121.223 0.021 0.000 2.334 93 L HA 0.553 4.895 4.340 0.004 0.000 0.273 93 L C -0.996 175.891 176.870 0.028 0.000 1.013 93 L CA -1.227 53.627 54.840 0.023 0.000 0.816 93 L CB 1.800 43.869 42.059 0.017 0.000 1.278 93 L HN 0.090 nan 8.230 nan 0.000 0.431 94 L N 2.741 123.984 121.223 0.033 0.000 2.410 94 L HA 0.528 4.870 4.340 0.004 0.000 0.270 94 L C -0.579 176.312 176.870 0.036 0.000 0.983 94 L CA -0.305 54.560 54.840 0.042 0.000 0.822 94 L CB 2.210 44.304 42.059 0.058 0.000 1.285 94 L HN 0.158 nan 8.230 nan 0.000 0.409 95 V N 4.722 124.656 119.914 0.033 0.000 2.357 95 V HA 0.486 4.609 4.120 0.004 0.000 0.284 95 V C -0.432 175.674 176.094 0.020 0.000 1.018 95 V CA -0.622 61.690 62.300 0.019 0.000 0.841 95 V CB 1.712 33.539 31.823 0.006 0.000 0.991 95 V HN 0.585 nan 8.190 nan 0.000 0.437 96 L N 6.394 127.628 121.223 0.018 0.000 2.296 96 L HA 0.684 5.027 4.340 0.004 0.000 0.286 96 L C -0.094 176.745 176.870 -0.053 0.000 1.023 96 L CA -0.040 54.806 54.840 0.011 0.000 0.812 96 L CB 1.160 43.263 42.059 0.074 0.000 1.223 96 L HN 0.542 nan 8.230 nan 0.000 0.421 97 R N 2.673 123.083 120.500 -0.149 0.000 2.460 97 R HA 0.680 5.022 4.340 0.004 0.000 0.303 97 R C -0.472 175.695 176.300 -0.221 0.000 0.968 97 R CA -0.217 55.786 56.100 -0.162 0.000 0.889 97 R CB 1.783 31.985 30.300 -0.163 0.000 1.123 97 R HN 0.873 nan 8.270 nan 0.000 0.455 98 T N -0.404 114.078 114.554 -0.121 0.000 2.831 98 T HA 0.422 4.775 4.350 0.004 0.000 0.287 98 T C -0.325 174.339 174.700 -0.060 0.000 1.070 98 T CA -0.894 61.153 62.100 -0.089 0.000 1.010 98 T CB 0.798 69.654 68.868 -0.020 0.000 1.264 98 T HN 0.109 nan 8.240 nan 0.000 0.532 99 L N 1.928 123.132 121.223 -0.031 0.000 2.483 99 L HA 0.337 4.679 4.340 0.004 0.000 0.275 99 L C -2.111 174.752 176.870 -0.012 0.000 1.220 99 L CA -1.415 53.414 54.840 -0.019 0.000 0.833 99 L CB -0.650 41.408 42.059 -0.001 0.000 1.102 99 L HN 0.563 nan 8.230 nan 0.000 0.490 100 P HA 0.074 nan 4.420 nan 0.000 0.260 100 P C 0.524 177.824 177.300 -0.000 0.000 1.172 100 P CA 1.021 64.116 63.100 -0.007 0.000 0.760 100 P CB 0.269 31.964 31.700 -0.007 0.000 0.773 101 G N 3.075 111.877 108.800 0.004 0.000 2.176 101 G HA2 -0.275 3.687 3.960 0.004 0.000 0.252 101 G HA3 -0.275 3.687 3.960 0.004 0.000 0.252 101 G C 0.774 175.685 174.900 0.018 0.000 1.024 101 G CA -0.114 44.991 45.100 0.008 0.000 0.755 101 G HN 0.593 nan 8.290 nan 0.000 0.507 102 N N -0.630 118.085 118.700 0.025 0.000 2.181 102 N HA 0.267 5.009 4.740 0.004 0.000 0.207 102 N C 2.306 177.846 175.510 0.050 0.000 1.182 102 N CA 0.746 53.817 53.050 0.036 0.000 0.893 102 N CB 0.254 38.757 38.487 0.027 0.000 1.032 102 N HN 0.502 nan 8.380 nan 0.000 0.513 103 A N 1.194 124.042 122.820 0.047 0.000 1.883 103 A HA -0.228 4.095 4.320 0.004 0.000 0.217 103 A C 2.036 179.657 177.584 0.063 0.000 1.186 103 A CA 1.340 53.402 52.037 0.042 0.000 0.624 103 A CB -0.942 18.075 19.000 0.029 0.000 0.822 103 A HN 0.348 nan 8.150 nan 0.000 0.444 104 H N 0.318 119.384 119.070 -0.007 0.000 2.290 104 H HA -0.152 4.406 4.556 0.004 0.000 0.298 104 H C 2.371 177.694 175.328 -0.009 0.000 1.087 104 H CA 2.113 58.157 56.048 -0.008 0.000 1.291 104 H CB -0.524 29.235 29.762 -0.006 0.000 1.369 104 H HN 0.398 nan 8.280 nan 0.000 0.492 105 A N 1.870 124.825 122.820 0.225 0.000 1.884 105 A HA -0.187 4.135 4.320 0.004 0.000 0.219 105 A C 2.689 180.303 177.584 0.049 0.000 1.197 105 A CA 2.013 54.134 52.037 0.141 0.000 0.637 105 A CB -0.793 18.259 19.000 0.085 0.000 0.827 105 A HN 0.457 nan 8.150 nan 0.000 0.450 106 I N -0.245 120.340 120.570 0.026 0.000 2.286 106 I HA -0.188 3.985 4.170 0.004 0.000 0.248 106 I C 2.690 178.776 176.117 -0.050 0.000 1.115 106 I CA 1.525 62.820 61.300 -0.008 0.000 1.392 106 I CB -1.955 36.052 38.000 0.011 0.000 1.065 106 I HN 0.393 nan 8.210 nan 0.000 0.418 107 G N 0.919 109.677 108.800 -0.070 0.000 2.418 107 G HA2 -0.163 3.800 3.960 0.004 0.000 0.217 107 G HA3 -0.163 3.800 3.960 0.004 0.000 0.217 107 G C 1.845 176.661 174.900 -0.140 0.000 1.158 107 G CA 0.854 45.882 45.100 -0.120 0.000 0.771 107 G HN 0.268 nan 8.290 nan 0.000 0.545 108 V N 0.468 120.300 119.914 -0.138 0.000 2.358 108 V HA -0.088 4.035 4.120 0.004 0.000 0.246 108 V C 2.813 178.855 176.094 -0.086 0.000 1.047 108 V CA 1.122 63.361 62.300 -0.101 0.000 1.035 108 V CB -0.378 31.427 31.823 -0.030 0.000 0.658 108 V HN 0.223 nan 8.190 nan 0.000 0.452 109 L N -0.783 120.393 121.223 -0.078 0.000 2.012 109 L HA -0.142 4.200 4.340 0.004 0.000 0.210 109 L C 2.278 179.039 176.870 -0.182 0.000 1.073 109 L CA 1.720 56.497 54.840 -0.105 0.000 0.748 109 L CB -1.116 40.891 42.059 -0.087 0.000 0.891 109 L HN 0.203 nan 8.230 nan 0.000 0.431 110 L N -0.555 120.553 121.223 -0.191 0.000 2.042 110 L HA -0.234 4.109 4.340 0.004 0.000 0.210 110 L C 2.272 178.999 176.870 -0.240 0.000 1.076 110 L CA 1.662 56.342 54.840 -0.267 0.000 0.749 110 L CB -1.324 40.628 42.059 -0.178 0.000 0.893 110 L HN 0.328 nan 8.230 nan 0.000 0.432 111 D N -0.676 119.630 120.400 -0.157 0.000 2.144 111 D HA -0.149 4.494 4.640 0.004 0.000 0.200 111 D C 1.800 178.031 176.300 -0.116 0.000 0.978 111 D CA 0.782 54.712 54.000 -0.118 0.000 0.833 111 D CB -0.016 40.729 40.800 -0.093 0.000 0.961 111 D HN 0.298 nan 8.370 nan 0.000 0.470 112 N N 0.250 118.875 118.700 -0.126 0.000 2.396 112 N HA -0.073 4.669 4.740 0.004 0.000 0.180 112 N C 1.607 177.033 175.510 -0.139 0.000 1.028 112 N CA 0.102 53.090 53.050 -0.104 0.000 0.893 112 N CB -0.181 38.258 38.487 -0.080 0.000 0.967 112 N HN 0.091 nan 8.380 nan 0.000 0.440 113 L N 1.141 122.212 121.223 -0.254 0.000 2.131 113 L HA -0.062 4.281 4.340 0.004 0.000 0.210 113 L C 0.162 176.909 176.870 -0.205 0.000 1.092 113 L CA 1.244 55.857 54.840 -0.378 0.000 0.759 113 L CB -0.707 40.800 42.059 -0.919 0.000 0.903 113 L HN 0.261 nan 8.230 nan 0.000 0.435 114 D N -1.179 119.141 120.400 -0.133 0.000 2.699 114 D HA -0.226 4.417 4.640 0.004 0.000 0.239 114 D C -0.702 175.699 176.300 0.169 0.000 1.136 114 D CA 0.324 54.330 54.000 0.010 0.000 0.668 114 D CB -0.509 40.306 40.800 0.025 0.000 1.060 114 D HN 0.187 nan 8.370 nan 0.000 0.429 115 W N 0.983 122.277 121.300 -0.011 0.000 2.238 115 W HA 0.151 4.812 4.660 0.001 0.000 0.321 115 W C 1.623 178.136 176.519 -0.009 0.000 1.293 115 W CA -0.748 56.591 57.345 -0.010 0.000 1.204 115 W CB 0.205 29.659 29.460 -0.010 0.000 1.167 115 W HN 0.029 nan 8.180 nan 0.000 0.553 116 D N 1.852 122.364 120.400 0.187 0.000 2.219 116 D HA -0.179 4.463 4.640 0.004 0.000 0.205 116 D C 1.078 177.425 176.300 0.079 0.000 0.970 116 D CA 1.359 55.415 54.000 0.093 0.000 0.851 116 D CB 0.112 40.936 40.800 0.040 0.000 0.943 116 D HN 0.478 nan 8.370 nan 0.000 0.488 117 E N 0.446 120.699 120.200 0.088 0.000 2.347 117 E HA 0.059 4.411 4.350 0.004 0.000 0.196 117 E C 0.615 177.276 176.600 0.101 0.000 1.008 117 E CA 0.317 56.757 56.400 0.066 0.000 0.852 117 E CB 0.157 29.871 29.700 0.023 0.000 0.783 117 E HN 0.334 nan 8.360 nan 0.000 0.505 118 I N 1.002 121.662 120.570 0.150 0.000 2.307 118 I HA 0.034 4.207 4.170 0.004 0.000 0.289 118 I C 0.794 176.953 176.117 0.071 0.000 1.021 118 I CA -0.366 61.003 61.300 0.116 0.000 1.224 118 I CB 1.640 39.722 38.000 0.135 0.000 1.376 118 I HN -0.126 nan 8.210 nan 0.000 0.470 119 V N 5.618 125.560 119.914 0.047 0.000 2.453 119 V HA 0.119 4.242 4.120 0.004 0.000 0.247 119 V C 1.100 177.204 176.094 0.018 0.000 1.048 119 V CA 1.350 63.668 62.300 0.029 0.000 1.049 119 V CB -0.539 31.297 31.823 0.022 0.000 0.672 119 V HN 0.953 nan 8.190 nan 0.000 0.457 120 G N -0.980 107.829 108.800 0.014 0.000 2.356 120 G HA2 0.521 4.483 3.960 0.004 0.000 0.294 120 G HA3 0.521 4.483 3.960 0.004 0.000 0.294 120 G C -0.950 173.946 174.900 -0.008 0.000 1.423 120 G CA 0.183 45.281 45.100 -0.003 0.000 0.806 120 G HN 0.277 nan 8.290 nan 0.000 0.527 121 T N -1.725 112.814 114.554 -0.025 0.000 2.933 121 T HA 0.684 5.037 4.350 0.004 0.000 0.305 121 T C -1.028 173.646 174.700 -0.042 0.000 1.092 121 T CA -0.777 61.304 62.100 -0.031 0.000 1.008 121 T CB 1.740 70.581 68.868 -0.046 0.000 1.102 121 T HN 0.736 nan 8.240 nan 0.000 0.469 122 I N 2.258 122.809 120.570 -0.032 0.000 2.418 122 I HA 0.460 4.633 4.170 0.004 0.000 0.287 122 I C -0.105 175.994 176.117 -0.030 0.000 1.008 122 I CA -0.930 60.351 61.300 -0.031 0.000 1.104 122 I CB 0.822 38.812 38.000 -0.016 0.000 1.264 122 I HN 0.827 nan 8.210 nan 0.000 0.438 123 C N 4.402 123.678 119.300 -0.040 0.000 2.435 123 C HA 0.868 5.331 4.460 0.004 0.000 0.333 123 C C 1.150 176.145 174.990 0.010 0.000 1.202 123 C CA -0.280 58.725 59.018 -0.022 0.000 1.830 123 C CB 1.269 28.980 27.740 -0.049 0.000 2.326 123 C HN 1.022 nan 8.230 nan 0.000 0.507 124 G N 0.789 109.599 108.800 0.016 0.000 3.271 124 G HA2 0.288 4.250 3.960 0.004 0.000 0.174 124 G HA3 0.288 4.250 3.960 0.004 0.000 0.174 124 G C 0.366 175.287 174.900 0.035 0.000 1.385 124 G CA 0.508 45.622 45.100 0.023 0.000 0.979 124 G HN 0.681 nan 8.290 nan 0.000 0.610 125 D N -1.099 119.314 120.400 0.021 0.000 2.269 125 D HA -0.009 4.633 4.640 0.004 0.000 0.220 125 D C 1.379 177.687 176.300 0.015 0.000 0.962 125 D CA 1.416 55.428 54.000 0.020 0.000 0.884 125 D CB 0.260 41.065 40.800 0.009 0.000 1.023 125 D HN 0.340 nan 8.370 nan 0.000 0.484 126 D N -1.132 119.269 120.400 0.001 0.000 2.527 126 D HA 0.066 4.708 4.640 0.004 0.000 0.224 126 D C -0.367 175.921 176.300 -0.021 0.000 1.217 126 D CA -0.047 53.947 54.000 -0.011 0.000 0.819 126 D CB 0.619 41.407 40.800 -0.021 0.000 1.061 126 D HN -0.002 nan 8.370 nan 0.000 0.515 127 T N 0.667 115.214 114.554 -0.012 0.000 2.863 127 T HA 0.412 4.764 4.350 0.004 0.000 0.285 127 T C -1.128 173.568 174.700 -0.007 0.000 1.009 127 T CA -0.576 61.514 62.100 -0.016 0.000 0.989 127 T CB 2.453 71.312 68.868 -0.016 0.000 1.004 127 T HN 0.198 nan 8.240 nan 0.000 0.455 128 C N 4.913 124.209 119.300 -0.008 0.000 2.432 128 C HA 0.612 5.074 4.460 0.004 0.000 0.334 128 C C -0.489 174.501 174.990 0.000 0.000 1.155 128 C CA -0.883 58.132 59.018 -0.005 0.000 1.335 128 C CB -0.653 27.086 27.740 -0.002 0.000 1.964 128 C HN 0.953 nan 8.230 nan 0.000 0.444 129 L N 7.361 128.582 121.223 -0.003 0.000 2.265 129 L HA 0.569 4.912 4.340 0.004 0.000 0.288 129 L C -0.708 176.165 176.870 0.005 0.000 1.058 129 L CA -0.043 54.799 54.840 0.003 0.000 0.809 129 L CB 0.851 42.911 42.059 0.000 0.000 1.179 129 L HN 0.707 nan 8.230 nan 0.000 0.429 130 I N 6.303 126.883 120.570 0.017 0.000 2.328 130 I HA 0.285 4.458 4.170 0.004 0.000 0.287 130 I C -0.247 175.887 176.117 0.029 0.000 1.012 130 I CA -0.354 60.961 61.300 0.024 0.000 1.195 130 I CB 1.604 39.630 38.000 0.043 0.000 1.350 130 I HN 0.463 nan 8.210 nan 0.000 0.464 131 I N 6.201 126.784 120.570 0.023 0.000 2.312 131 I HA 0.246 4.418 4.170 0.004 0.000 0.291 131 I C -0.144 175.993 176.117 0.033 0.000 1.031 131 I CA 0.037 61.351 61.300 0.023 0.000 1.293 131 I CB 0.656 38.664 38.000 0.015 0.000 1.403 131 I HN 0.563 nan 8.210 nan 0.000 0.484 132 C N 5.516 124.838 119.300 0.036 0.000 2.399 132 C HA 0.403 4.865 4.460 0.004 0.000 0.348 132 C C 2.053 177.061 174.990 0.030 0.000 1.183 132 C CA -0.823 58.221 59.018 0.042 0.000 2.023 132 C CB 1.698 29.466 27.740 0.047 0.000 2.361 132 C HN 0.793 nan 8.230 nan 0.000 0.521 133 R N 0.833 121.351 120.500 0.029 0.000 2.094 133 R HA -0.095 4.248 4.340 0.004 0.000 0.239 133 R C 0.909 177.217 176.300 0.013 0.000 1.137 133 R CA 2.003 58.114 56.100 0.019 0.000 0.943 133 R CB -0.869 29.441 30.300 0.016 0.000 0.850 133 R HN 0.959 nan 8.270 nan 0.000 0.433 134 T N -4.678 109.883 114.554 0.011 0.000 2.787 134 T HA 0.299 4.652 4.350 0.004 0.000 0.297 134 T C -2.537 172.167 174.700 0.008 0.000 1.221 134 T CA -1.711 60.393 62.100 0.007 0.000 1.006 134 T CB 2.558 71.428 68.868 0.002 0.000 1.328 134 T HN -0.264 nan 8.240 nan 0.000 0.509 135 P HA -0.070 nan 4.420 nan 0.000 0.216 135 P C 1.467 178.769 177.300 0.003 0.000 1.150 135 P CA 1.102 64.206 63.100 0.006 0.000 0.837 135 P CB 0.104 31.807 31.700 0.005 0.000 0.786 136 K N -0.006 120.392 120.400 -0.002 0.000 2.057 136 K HA -0.180 4.143 4.320 0.004 0.000 0.207 136 K C 1.296 177.888 176.600 -0.013 0.000 1.049 136 K CA 1.805 58.087 56.287 -0.009 0.000 0.931 136 K CB -0.535 31.957 32.500 -0.014 0.000 0.714 136 K HN -0.042 nan 8.250 nan 0.000 0.440 137 D N 0.549 120.943 120.400 -0.009 0.000 2.178 137 D HA -0.071 4.571 4.640 0.004 0.000 0.202 137 D C 1.750 178.053 176.300 0.005 0.000 0.974 137 D CA 1.150 55.144 54.000 -0.011 0.000 0.841 137 D CB -0.084 40.716 40.800 -0.000 0.000 0.953 137 D HN 0.386 nan 8.370 nan 0.000 0.478 138 A N 0.935 123.764 122.820 0.015 0.000 1.898 138 A HA -0.178 4.145 4.320 0.004 0.000 0.216 138 A C 2.080 179.678 177.584 0.024 0.000 1.181 138 A CA 1.282 53.336 52.037 0.029 0.000 0.620 138 A CB -0.358 18.658 19.000 0.027 0.000 0.819 138 A HN 0.023 nan 8.150 nan 0.000 0.442 139 K N 0.186 120.591 120.400 0.009 0.000 2.057 139 K HA -0.160 4.163 4.320 0.004 0.000 0.207 139 K C 2.031 178.627 176.600 -0.007 0.000 1.049 139 K CA 1.826 58.115 56.287 0.004 0.000 0.931 139 K CB -0.296 32.202 32.500 -0.003 0.000 0.714 139 K HN 0.459 nan 8.250 nan 0.000 0.440 140 K N 0.280 120.664 120.400 -0.026 0.000 2.032 140 K HA -0.122 4.200 4.320 0.004 0.000 0.209 140 K C 2.067 178.634 176.600 -0.055 0.000 1.048 140 K CA 1.612 57.863 56.287 -0.061 0.000 0.927 140 K CB -0.033 32.410 32.500 -0.095 0.000 0.712 140 K HN -0.022 nan 8.250 nan 0.000 0.441 141 V N 1.153 121.061 119.914 -0.010 0.000 2.407 141 V HA -0.265 3.857 4.120 0.004 0.000 0.248 141 V C 2.428 178.580 176.094 0.097 0.000 1.055 141 V CA 2.084 64.431 62.300 0.078 0.000 1.049 141 V CB -0.626 31.294 31.823 0.162 0.000 0.662 141 V HN 0.489 nan 8.190 nan 0.000 0.455 142 S N 1.203 116.940 115.700 0.062 0.000 2.356 142 S HA -0.292 4.181 4.470 0.004 0.000 0.223 142 S C 1.712 176.332 174.600 0.033 0.000 1.032 142 S CA 2.150 60.385 58.200 0.058 0.000 1.005 142 S CB -1.009 62.219 63.200 0.047 0.000 0.867 142 S HN 0.727 nan 8.310 nan 0.000 0.449 143 N N 1.686 120.392 118.700 0.010 0.000 2.120 143 N HA -0.108 4.634 4.740 0.004 0.000 0.188 143 N C 2.224 177.731 175.510 -0.006 0.000 1.024 143 N CA 1.507 54.552 53.050 -0.008 0.000 0.852 143 N CB -0.281 38.193 38.487 -0.023 0.000 1.003 143 N HN 0.571 nan 8.380 nan 0.000 0.424 144 Q N 0.637 120.438 119.800 0.002 0.000 2.096 144 Q HA -0.128 4.215 4.340 0.004 0.000 0.204 144 Q C 2.138 178.189 176.000 0.085 0.000 0.982 144 Q CA 1.033 56.855 55.803 0.032 0.000 0.850 144 Q CB -0.183 28.563 28.738 0.012 0.000 0.901 144 Q HN 0.468 nan 8.270 nan 0.000 0.422 145 L N 0.171 121.452 121.223 0.096 0.000 2.072 145 L HA -0.168 4.175 4.340 0.004 0.000 0.205 145 L C 2.323 179.157 176.870 -0.059 0.000 1.079 145 L CA 0.823 55.697 54.840 0.056 0.000 0.752 145 L CB -0.355 41.753 42.059 0.081 0.000 0.906 145 L HN 0.234 nan 8.230 nan 0.000 0.436 146 L N -0.371 120.805 121.223 -0.079 0.000 2.141 146 L HA -0.155 4.188 4.340 0.004 0.000 0.209 146 L C 2.739 179.536 176.870 -0.122 0.000 1.094 146 L CA 1.288 56.032 54.840 -0.159 0.000 0.763 146 L CB -0.530 41.468 42.059 -0.102 0.000 0.908 146 L HN 0.352 nan 8.230 nan 0.000 0.437 147 S N -0.760 114.902 115.700 -0.063 0.000 2.555 147 S HA -0.075 4.397 4.470 0.004 0.000 0.230 147 S C 1.814 176.388 174.600 -0.043 0.000 0.978 147 S CA 0.555 58.728 58.200 -0.045 0.000 0.934 147 S CB -0.169 63.016 63.200 -0.024 0.000 0.766 147 S HN 0.390 nan 8.310 nan 0.000 0.533 148 M N 0.413 119.982 119.600 -0.052 0.000 2.476 148 M HA 0.276 4.759 4.480 0.004 0.000 0.262 148 M C 0.396 176.654 176.300 -0.070 0.000 1.111 148 M CA 0.321 55.596 55.300 -0.041 0.000 1.127 148 M CB -0.199 32.387 32.600 -0.024 0.000 1.376 148 M HN 0.472 nan 8.290 nan 0.000 0.465 149 L N 0.000 121.147 121.223 -0.126 0.000 2.949 149 L HA 0.000 4.342 4.340 0.004 0.000 0.249 149 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 149 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502