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 1ypq_1_B DATA FIRST_RESID 136 DATA SEQUENCE RVANCSAPcP QDWIWHGENc YLFSSGSFNW EKSQEKcLSL DAKLLKINST DATA SEQUENCE ADLDFIQQAI SYSSFPFWMG LSRRNPSYPW LWEDGSPLMP HLFRVRGAVS DATA SEQUENCE QTYPSGTcAY IQRGAVYAEN cILAAFSIcQ KKANL 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 136 R HA 0.000 nan 4.340 nan 0.000 0.208 136 R C 0.000 176.282 176.300 -0.030 0.000 0.893 136 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 136 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 137 V N 2.592 122.488 119.914 -0.030 0.000 2.572 137 V HA 0.352 4.477 4.120 0.008 0.000 0.291 137 V C 1.249 177.320 176.094 -0.038 0.000 1.039 137 V CA -0.407 61.872 62.300 -0.035 0.000 1.055 137 V CB 1.207 33.010 31.823 -0.032 0.000 0.969 137 V HN 0.741 nan 8.190 nan 0.000 0.482 138 A N 4.435 127.227 122.820 -0.046 0.000 2.445 138 A HA 0.222 4.547 4.320 0.008 0.000 0.242 138 A C 1.146 178.703 177.584 -0.046 0.000 1.075 138 A CA -0.287 51.720 52.037 -0.049 0.000 0.777 138 A CB -0.015 18.948 19.000 -0.062 0.000 1.013 138 A HN 0.874 nan 8.150 nan 0.000 0.493 139 N N -0.220 118.455 118.700 -0.042 0.000 2.333 139 N HA -0.018 4.727 4.740 0.008 0.000 0.178 139 N C -0.010 175.474 175.510 -0.043 0.000 1.018 139 N CA 1.123 54.150 53.050 -0.037 0.000 0.882 139 N CB 0.050 38.519 38.487 -0.030 0.000 0.984 139 N HN 0.611 nan 8.380 nan 0.000 0.434 140 C N 2.176 121.444 119.300 -0.052 0.000 3.354 140 C HA 0.247 4.712 4.460 0.008 0.000 0.314 140 C C -0.282 174.659 174.990 -0.082 0.000 1.019 140 C CA -0.891 58.090 59.018 -0.063 0.000 1.293 140 C CB -1.250 26.459 27.740 -0.051 0.000 1.747 140 C HN 0.337 nan 8.230 nan 0.000 0.580 141 S N 3.447 119.089 115.700 -0.098 0.000 2.510 141 S HA 0.603 5.078 4.470 0.008 0.000 0.279 141 S C 0.505 175.006 174.600 -0.165 0.000 1.284 141 S CA 0.244 58.371 58.200 -0.123 0.000 1.059 141 S CB 1.260 64.385 63.200 -0.127 0.000 0.901 141 S HN 1.555 nan 8.310 nan 0.000 0.491 142 A N 4.386 127.103 122.820 -0.172 0.000 2.386 142 A HA 0.499 4.824 4.320 0.008 0.000 0.248 142 A C -1.153 176.234 177.584 -0.328 0.000 1.082 142 A CA -1.581 50.321 52.037 -0.224 0.000 0.789 142 A CB -0.495 18.407 19.000 -0.164 0.000 1.025 142 A HN 0.682 nan 8.150 nan 0.000 0.490 143 P HA -0.021 nan 4.420 nan 0.000 0.216 143 P C -0.174 176.841 177.300 -0.476 0.000 1.150 143 P CA 1.028 63.719 63.100 -0.680 0.000 0.837 143 P CB 0.069 30.877 31.700 -1.486 0.000 0.786 144 c N -2.624 115.762 118.600 -0.356 0.000 2.994 144 c HA 0.535 5.110 4.570 0.008 0.000 0.304 144 c C -2.421 171.517 174.090 -0.253 0.000 1.273 144 c CA -1.616 54.532 56.329 -0.301 0.000 1.537 144 c CB 1.352 43.807 42.510 -0.091 0.000 2.001 144 c HN 0.042 nan 8.230 nan 0.000 0.471 145 P HA 0.248 nan 4.420 nan 0.000 0.274 145 P C -0.848 176.493 177.300 0.068 0.000 1.246 145 P CA -0.289 62.680 63.100 -0.219 0.000 0.795 145 P CB 0.340 31.820 31.700 -0.366 0.000 1.006 146 Q N 0.875 120.744 119.800 0.115 0.000 2.349 146 Q HA -0.020 4.325 4.340 0.008 0.000 0.287 146 Q C -0.074 176.116 176.000 0.317 0.000 1.044 146 Q CA 0.743 56.651 55.803 0.175 0.000 0.918 146 Q CB -0.017 28.790 28.738 0.115 0.000 1.242 146 Q HN 0.443 nan 8.270 nan 0.000 0.405 147 D N -0.854 119.705 120.400 0.264 0.000 2.603 147 D HA -0.160 4.485 4.640 0.008 0.000 0.180 147 D C -0.955 175.508 176.300 0.272 0.000 0.972 147 D CA 1.160 55.295 54.000 0.224 0.000 1.022 147 D CB -1.020 39.873 40.800 0.156 0.000 1.079 147 D HN 0.457 nan 8.370 nan 0.000 0.455 148 W N 0.626 122.006 121.300 0.134 0.000 2.298 148 W HA 0.673 5.335 4.660 0.004 0.000 0.358 148 W C 0.800 177.460 176.519 0.235 0.000 1.241 148 W CA -0.433 57.026 57.345 0.190 0.000 1.385 148 W CB 0.422 29.963 29.460 0.136 0.000 1.225 148 W HN -0.218 nan 8.180 nan 0.000 0.654 149 I N 1.579 122.510 120.570 0.601 0.000 2.406 149 I HA 0.161 4.336 4.170 0.008 0.000 0.290 149 I C -1.021 175.416 176.117 0.534 0.000 0.999 149 I CA -0.907 60.702 61.300 0.514 0.000 1.124 149 I CB 1.113 39.453 38.000 0.567 0.000 1.289 149 I HN 0.313 nan 8.210 nan 0.000 0.441 150 W N 7.775 129.198 121.300 0.204 0.000 2.331 150 W HA 0.415 5.079 4.660 0.006 0.000 0.306 150 W C -1.050 175.500 176.519 0.053 0.000 1.162 150 W CA -0.613 56.795 57.345 0.105 0.000 1.232 150 W CB 0.362 29.848 29.460 0.044 0.000 1.235 150 W HN 0.469 nan 8.180 nan 0.000 0.479 151 H N 5.273 124.240 119.070 -0.171 0.000 3.018 151 H HA 0.484 5.045 4.556 0.007 0.000 0.334 151 H C 0.802 175.982 175.328 -0.246 0.000 0.983 151 H CA 0.384 56.118 56.048 -0.523 0.000 1.363 151 H CB 1.056 30.200 29.762 -1.030 0.000 1.668 151 H HN 0.863 nan 8.280 nan 0.000 0.513 152 G N 3.724 112.197 108.800 -0.544 0.000 2.596 152 G HA2 -0.379 3.586 3.960 0.008 0.000 0.304 152 G HA3 -0.379 3.586 3.960 0.008 0.000 0.304 152 G C 0.852 175.844 174.900 0.152 0.000 1.189 152 G CA 0.658 45.659 45.100 -0.165 0.000 0.986 152 G HN 0.666 nan 8.290 nan 0.000 0.548 153 E N 1.625 121.907 120.200 0.137 0.000 2.478 153 E HA 0.104 4.459 4.350 0.008 0.000 0.194 153 E C 0.522 177.184 176.600 0.103 0.000 1.045 153 E CA 0.176 56.654 56.400 0.129 0.000 0.868 153 E CB 0.059 29.801 29.700 0.070 0.000 0.885 153 E HN 0.361 nan 8.360 nan 0.000 0.505 154 N N -0.266 118.509 118.700 0.125 0.000 2.545 154 N HA 0.335 5.079 4.740 0.008 0.000 0.289 154 N C -1.054 174.431 175.510 -0.042 0.000 1.279 154 N CA -0.504 52.513 53.050 -0.056 0.000 0.824 154 N CB 1.629 39.958 38.487 -0.262 0.000 1.395 154 N HN -0.102 nan 8.380 nan 0.000 0.526 155 c N 0.912 119.365 118.600 -0.245 0.000 2.507 155 c HA 0.615 5.190 4.570 0.008 0.000 0.319 155 c C -0.993 173.062 174.090 -0.059 0.000 1.208 155 c CA -0.680 55.653 56.329 0.008 0.000 1.619 155 c CB -0.348 42.126 42.510 -0.060 0.000 2.230 155 c HN 0.595 nan 8.230 nan 0.000 0.492 156 Y N 1.788 122.426 120.300 0.564 0.000 2.425 156 Y HA 0.698 5.253 4.550 0.007 0.000 0.344 156 Y C -0.325 175.701 175.900 0.210 0.000 0.969 156 Y CA -0.924 57.404 58.100 0.380 0.000 1.052 156 Y CB 1.404 40.089 38.460 0.375 0.000 1.215 156 Y HN 0.481 nan 8.280 nan 0.000 0.451 157 L N 3.969 125.065 121.223 -0.213 0.000 2.372 157 L HA 0.609 4.954 4.340 0.008 0.000 0.273 157 L C -1.821 174.891 176.870 -0.263 0.000 0.989 157 L CA -0.597 53.919 54.840 -0.540 0.000 0.841 157 L CB 0.242 41.358 42.059 -1.573 0.000 1.225 157 L HN 0.395 nan 8.230 nan 0.000 0.414 158 F N 2.881 122.794 119.950 -0.061 0.000 2.410 158 F HA 0.460 4.992 4.527 0.008 0.000 0.348 158 F C 1.226 177.079 175.800 0.087 0.000 1.106 158 F CA 0.002 58.050 58.000 0.080 0.000 1.163 158 F CB 1.246 40.306 39.000 0.100 0.000 1.129 158 F HN 0.640 nan 8.300 nan 0.000 0.516 159 S N 0.861 116.727 115.700 0.278 0.000 2.596 159 S HA 0.191 4.666 4.470 0.008 0.000 0.260 159 S C 0.712 175.432 174.600 0.200 0.000 1.336 159 S CA -0.103 58.188 58.200 0.151 0.000 0.993 159 S CB 0.915 64.167 63.200 0.085 0.000 0.923 159 S HN 0.688 nan 8.310 nan 0.000 0.567 160 S N -0.738 114.980 115.700 0.030 0.000 2.650 160 S HA 0.566 5.041 4.470 0.008 0.000 0.240 160 S C 0.471 174.938 174.600 -0.222 0.000 1.007 160 S CA -0.195 58.032 58.200 0.045 0.000 0.984 160 S CB -0.159 63.078 63.200 0.062 0.000 0.910 160 S HN 1.319 nan 8.310 nan 0.000 0.509 161 G N 0.966 109.389 108.800 -0.630 0.000 2.645 161 G HA2 0.557 4.521 3.960 0.008 0.000 0.292 161 G HA3 0.557 4.521 3.960 0.008 0.000 0.292 161 G C -1.334 172.763 174.900 -1.339 0.000 1.415 161 G CA -0.441 44.135 45.100 -0.873 0.000 0.785 161 G HN 0.546 nan 8.290 nan 0.000 0.483 162 S N -0.666 114.315 115.700 -1.198 0.000 2.437 162 S HA 0.860 5.335 4.470 0.008 0.000 0.305 162 S C -1.106 172.931 174.600 -0.938 0.000 1.109 162 S CA -0.603 57.142 58.200 -0.758 0.000 1.099 162 S CB 0.863 63.874 63.200 -0.316 0.000 1.004 162 S HN 0.461 nan 8.310 nan 0.000 0.475 163 F N 1.108 121.042 119.950 -0.027 0.000 2.643 163 F HA 0.477 5.008 4.527 0.007 0.000 0.314 163 F C 0.260 176.217 175.800 0.263 0.000 1.096 163 F CA -1.176 56.865 58.000 0.068 0.000 0.953 163 F CB 1.211 40.217 39.000 0.010 0.000 1.345 163 F HN 0.691 nan 8.300 nan 0.000 0.468 164 N N -0.412 118.530 118.700 0.403 0.000 2.288 164 N HA -0.073 4.672 4.740 0.008 0.000 0.237 164 N C 0.461 176.123 175.510 0.253 0.000 1.311 164 N CA -0.437 52.852 53.050 0.397 0.000 0.909 164 N CB 0.306 38.932 38.487 0.231 0.000 1.167 164 N HN 0.871 nan 8.380 nan 0.000 0.476 165 W N -0.069 121.039 121.300 -0.319 0.000 2.358 165 W HA -0.069 4.597 4.660 0.010 0.000 0.303 165 W C 1.695 178.046 176.519 -0.281 0.000 1.208 165 W CA 1.434 58.352 57.345 -0.711 0.000 1.274 165 W CB -0.002 28.826 29.460 -1.053 0.000 1.138 165 W HN 0.704 nan 8.180 nan 0.000 0.515 166 E N -0.107 120.174 120.200 0.135 0.000 2.077 166 E HA -0.248 4.107 4.350 0.008 0.000 0.193 166 E C 2.000 178.557 176.600 -0.071 0.000 0.989 166 E CA 1.611 58.049 56.400 0.064 0.000 0.800 166 E CB -0.256 29.505 29.700 0.100 0.000 0.746 166 E HN 0.306 nan 8.360 nan 0.000 0.452 167 K N 0.373 120.758 120.400 -0.025 0.000 2.097 167 K HA -0.044 4.281 4.320 0.008 0.000 0.205 167 K C 2.381 178.886 176.600 -0.157 0.000 1.050 167 K CA 1.112 57.360 56.287 -0.065 0.000 0.938 167 K CB 0.009 32.523 32.500 0.023 0.000 0.718 167 K HN -0.068 nan 8.250 nan 0.000 0.442 168 S N 1.341 116.962 115.700 -0.132 0.000 2.356 168 S HA -0.224 4.250 4.470 0.008 0.000 0.223 168 S C 2.043 176.464 174.600 -0.298 0.000 1.032 168 S CA 1.270 59.370 58.200 -0.168 0.000 1.005 168 S CB -0.190 62.980 63.200 -0.050 0.000 0.867 168 S HN 0.364 nan 8.310 nan 0.000 0.449 169 Q N 1.105 120.616 119.800 -0.483 0.000 2.096 169 Q HA -0.200 4.145 4.340 0.008 0.000 0.204 169 Q C 1.896 177.743 176.000 -0.255 0.000 0.982 169 Q CA 1.544 57.051 55.803 -0.493 0.000 0.850 169 Q CB -0.157 28.149 28.738 -0.720 0.000 0.901 169 Q HN 0.600 nan 8.270 nan 0.000 0.422 170 E N 0.190 120.270 120.200 -0.201 0.000 2.085 170 E HA -0.238 4.117 4.350 0.008 0.000 0.194 170 E C 1.999 178.522 176.600 -0.129 0.000 0.994 170 E CA 1.310 57.632 56.400 -0.132 0.000 0.801 170 E CB -0.040 29.594 29.700 -0.110 0.000 0.743 170 E HN 0.124 nan 8.360 nan 0.000 0.453 171 K N 1.099 121.398 120.400 -0.169 0.000 2.032 171 K HA -0.153 4.172 4.320 0.008 0.000 0.209 171 K C 2.009 178.546 176.600 -0.105 0.000 1.048 171 K CA 1.745 57.934 56.287 -0.162 0.000 0.927 171 K CB -0.686 31.677 32.500 -0.229 0.000 0.712 171 K HN 0.144 nan 8.250 nan 0.000 0.441 172 c N 0.396 118.930 118.600 -0.109 0.000 2.429 172 c HA -0.006 4.569 4.570 0.008 0.000 0.277 172 c C 2.569 176.653 174.090 -0.009 0.000 1.262 172 c CA 0.601 56.902 56.329 -0.048 0.000 1.733 172 c CB -1.049 41.425 42.510 -0.059 0.000 2.010 172 c HN 0.471 nan 8.230 nan 0.000 0.483 173 L N 1.885 123.082 121.223 -0.042 0.000 2.083 173 L HA -0.154 4.191 4.340 0.008 0.000 0.209 173 L C 2.781 179.646 176.870 -0.009 0.000 1.083 173 L CA 1.967 56.794 54.840 -0.022 0.000 0.752 173 L CB -0.792 41.244 42.059 -0.037 0.000 0.899 173 L HN 0.512 nan 8.230 nan 0.000 0.433 174 S N 0.027 115.714 115.700 -0.021 0.000 2.440 174 S HA -0.141 4.334 4.470 0.008 0.000 0.238 174 S C 1.656 176.266 174.600 0.015 0.000 1.010 174 S CA 0.951 59.144 58.200 -0.013 0.000 0.972 174 S CB -0.476 62.705 63.200 -0.032 0.000 0.774 174 S HN 0.456 nan 8.310 nan 0.000 0.501 175 L N 1.106 122.357 121.223 0.047 0.000 2.628 175 L HA 0.271 4.616 4.340 0.008 0.000 0.229 175 L C 0.351 177.269 176.870 0.081 0.000 1.137 175 L CA 0.126 55.028 54.840 0.104 0.000 0.909 175 L CB -0.434 41.763 42.059 0.230 0.000 1.137 175 L HN 0.196 nan 8.230 nan 0.000 0.470 176 D N 0.704 121.128 120.400 0.041 0.000 2.716 176 D HA -0.167 4.478 4.640 0.008 0.000 0.239 176 D C -0.074 176.242 176.300 0.027 0.000 1.125 176 D CA 0.863 54.873 54.000 0.016 0.000 0.681 176 D CB -0.466 40.327 40.800 -0.012 0.000 1.070 176 D HN 0.457 nan 8.370 nan 0.000 0.432 177 A N -0.066 122.794 122.820 0.067 0.000 2.548 177 A HA 0.909 5.234 4.320 0.008 0.000 0.282 177 A C -0.376 177.244 177.584 0.060 0.000 1.288 177 A CA -0.108 51.988 52.037 0.097 0.000 0.748 177 A CB 1.408 20.573 19.000 0.275 0.000 1.339 177 A HN 0.252 nan 8.150 nan 0.000 0.475 178 K N -0.569 119.870 120.400 0.064 0.000 2.495 178 K HA 0.741 5.066 4.320 0.008 0.000 0.268 178 K C -1.365 175.258 176.600 0.038 0.000 1.008 178 K CA -0.805 55.505 56.287 0.037 0.000 0.882 178 K CB 1.090 33.622 32.500 0.053 0.000 1.443 178 K HN 0.466 nan 8.250 nan 0.000 0.447 179 L N 1.396 122.632 121.223 0.022 0.000 2.473 179 L HA 0.125 4.470 4.340 0.008 0.000 0.268 179 L C 0.297 177.259 176.870 0.154 0.000 1.215 179 L CA -0.856 54.017 54.840 0.055 0.000 0.823 179 L CB 0.226 42.292 42.059 0.011 0.000 1.099 179 L HN 0.561 nan 8.230 nan 0.000 0.483 180 L N 3.253 124.587 121.223 0.186 0.000 2.640 180 L HA -0.082 4.263 4.340 0.008 0.000 0.280 180 L C 0.054 177.081 176.870 0.263 0.000 1.229 180 L CA 1.009 55.986 54.840 0.228 0.000 0.919 180 L CB -0.180 42.023 42.059 0.239 0.000 1.168 180 L HN 0.503 nan 8.230 nan 0.000 0.496 181 K N 6.557 127.002 120.400 0.075 0.000 2.483 181 K HA 0.414 4.739 4.320 0.008 0.000 0.256 181 K C -1.011 175.443 176.600 -0.244 0.000 0.961 181 K CA -0.545 55.529 56.287 -0.356 0.000 0.873 181 K CB 0.628 32.786 32.500 -0.569 0.000 1.107 181 K HN 0.694 nan 8.250 nan 0.000 0.432 182 I N 4.584 125.108 120.570 -0.077 0.000 2.294 182 I HA 0.048 4.223 4.170 0.008 0.000 0.295 182 I C 0.881 177.052 176.117 0.090 0.000 1.098 182 I CA -0.037 61.359 61.300 0.160 0.000 1.277 182 I CB 0.454 38.681 38.000 0.378 0.000 1.434 182 I HN 0.744 nan 8.210 nan 0.000 0.498 183 N N 3.535 122.236 118.700 0.001 0.000 2.181 183 N HA 0.059 4.804 4.740 0.008 0.000 0.207 183 N C -0.055 175.486 175.510 0.051 0.000 1.182 183 N CA 0.013 53.051 53.050 -0.019 0.000 0.893 183 N CB 0.692 39.109 38.487 -0.117 0.000 1.032 183 N HN 0.680 nan 8.380 nan 0.000 0.513 184 S N -2.034 113.718 115.700 0.087 0.000 2.607 184 S HA 0.286 4.761 4.470 0.008 0.000 0.273 184 S C 0.674 175.337 174.600 0.105 0.000 1.148 184 S CA -0.549 57.700 58.200 0.081 0.000 0.833 184 S CB 1.511 64.753 63.200 0.070 0.000 1.130 184 S HN -0.097 nan 8.310 nan 0.000 0.470 185 T N 1.527 116.131 114.554 0.084 0.000 2.788 185 T HA -0.013 4.342 4.350 0.008 0.000 0.268 185 T C 2.138 176.897 174.700 0.099 0.000 1.044 185 T CA 1.759 63.912 62.100 0.087 0.000 1.139 185 T CB -0.844 68.061 68.868 0.061 0.000 0.867 185 T HN 0.861 nan 8.240 nan 0.000 0.454 186 A N 2.107 124.993 122.820 0.111 0.000 1.877 186 A HA -0.173 4.152 4.320 0.008 0.000 0.216 186 A C 2.108 179.795 177.584 0.172 0.000 1.186 186 A CA 1.815 53.947 52.037 0.158 0.000 0.620 186 A CB -0.668 18.432 19.000 0.167 0.000 0.822 186 A HN 0.355 nan 8.150 nan 0.000 0.443 187 D N -0.377 120.124 120.400 0.168 0.000 2.104 187 D HA -0.148 4.497 4.640 0.008 0.000 0.194 187 D C 1.852 178.224 176.300 0.121 0.000 0.994 187 D CA 1.418 55.527 54.000 0.181 0.000 0.830 187 D CB -0.575 40.342 40.800 0.194 0.000 0.959 187 D HN 0.333 nan 8.370 nan 0.000 0.452 188 L N 1.226 122.517 121.223 0.114 0.000 2.042 188 L HA -0.164 4.181 4.340 0.008 0.000 0.210 188 L C 1.440 178.318 176.870 0.012 0.000 1.076 188 L CA 1.860 56.745 54.840 0.076 0.000 0.749 188 L CB -0.508 41.622 42.059 0.118 0.000 0.893 188 L HN -0.150 nan 8.230 nan 0.000 0.432 189 D N -1.102 119.316 120.400 0.030 0.000 2.117 189 D HA -0.233 4.412 4.640 0.008 0.000 0.197 189 D C 2.002 178.252 176.300 -0.082 0.000 0.987 189 D CA 1.499 55.496 54.000 -0.004 0.000 0.829 189 D CB -0.306 40.520 40.800 0.044 0.000 0.961 189 D HN 0.421 nan 8.370 nan 0.000 0.460 190 F N 1.466 121.258 119.950 -0.264 0.000 2.102 190 F HA -0.161 4.370 4.527 0.007 0.000 0.298 190 F C 2.023 177.629 175.800 -0.324 0.000 1.105 190 F CA 1.062 58.770 58.000 -0.488 0.000 1.239 190 F CB -0.137 38.276 39.000 -0.978 0.000 0.991 190 F HN -0.160 nan 8.300 nan 0.000 0.474 191 I N 0.588 120.885 120.570 -0.456 0.000 2.315 191 I HA -0.263 3.912 4.170 0.008 0.000 0.248 191 I C 2.309 178.219 176.117 -0.345 0.000 1.117 191 I CA 1.313 62.340 61.300 -0.455 0.000 1.404 191 I CB -1.531 36.351 38.000 -0.197 0.000 1.071 191 I HN 0.356 nan 8.210 nan 0.000 0.419 192 Q N 0.018 119.681 119.800 -0.228 0.000 2.096 192 Q HA -0.285 4.060 4.340 0.008 0.000 0.204 192 Q C 2.225 178.105 176.000 -0.200 0.000 0.982 192 Q CA 1.765 57.470 55.803 -0.163 0.000 0.850 192 Q CB -0.157 28.522 28.738 -0.099 0.000 0.901 192 Q HN 0.394 nan 8.270 nan 0.000 0.422 193 Q N 0.490 120.138 119.800 -0.254 0.000 2.083 193 Q HA -0.078 4.267 4.340 0.008 0.000 0.198 193 Q C 1.839 177.698 176.000 -0.236 0.000 0.969 193 Q CA 1.751 57.417 55.803 -0.228 0.000 0.838 193 Q CB -0.384 28.242 28.738 -0.187 0.000 0.900 193 Q HN 0.337 nan 8.270 nan 0.000 0.436 194 A N 0.897 123.450 122.820 -0.444 0.000 1.933 194 A HA -0.091 4.234 4.320 0.008 0.000 0.218 194 A C 1.965 179.407 177.584 -0.238 0.000 1.175 194 A CA 1.526 53.302 52.037 -0.434 0.000 0.628 194 A CB -0.959 17.563 19.000 -0.797 0.000 0.814 194 A HN 0.650 nan 8.150 nan 0.000 0.444 195 I N -1.554 118.876 120.570 -0.232 0.000 3.684 195 I HA 0.033 4.208 4.170 0.008 0.000 0.304 195 I C 1.753 177.851 176.117 -0.030 0.000 1.278 195 I CA 1.075 62.294 61.300 -0.135 0.000 1.272 195 I CB -0.223 37.669 38.000 -0.180 0.000 1.029 195 I HN 0.248 nan 8.210 nan 0.000 0.458 196 S N 0.600 116.230 115.700 -0.117 0.000 2.469 196 S HA -0.140 4.335 4.470 0.008 0.000 0.238 196 S C 1.470 175.915 174.600 -0.258 0.000 0.998 196 S CA 0.696 58.773 58.200 -0.205 0.000 0.957 196 S CB -0.909 62.095 63.200 -0.326 0.000 0.764 196 S HN 0.682 nan 8.310 nan 0.000 0.514 197 Y N 1.670 121.923 120.300 -0.078 0.000 2.490 197 Y HA 0.452 5.009 4.550 0.011 0.000 0.281 197 Y C 1.263 177.160 175.900 -0.006 0.000 1.174 197 Y CA 0.018 58.083 58.100 -0.057 0.000 1.295 197 Y CB 0.057 38.459 38.460 -0.096 0.000 1.062 197 Y HN 0.312 nan 8.280 nan 0.000 0.522 198 S N -0.861 114.929 115.700 0.149 0.000 2.548 198 S HA 0.364 4.839 4.470 0.008 0.000 0.286 198 S C 0.673 175.362 174.600 0.149 0.000 1.098 198 S CA -0.293 58.028 58.200 0.202 0.000 0.930 198 S CB 1.084 64.498 63.200 0.357 0.000 1.070 198 S HN 0.142 nan 8.310 nan 0.000 0.480 199 S N 2.576 118.322 115.700 0.076 0.000 2.540 199 S HA 0.364 4.839 4.470 0.008 0.000 0.218 199 S C 0.176 174.680 174.600 -0.160 0.000 0.977 199 S CA -0.316 57.847 58.200 -0.062 0.000 0.918 199 S CB -0.430 62.669 63.200 -0.167 0.000 0.806 199 S HN 0.503 nan 8.310 nan 0.000 0.496 200 F N 3.771 123.585 119.950 -0.228 0.000 2.444 200 F HA 0.437 4.970 4.527 0.010 0.000 0.331 200 F C -2.008 173.500 175.800 -0.488 0.000 1.167 200 F CA -1.805 55.913 58.000 -0.470 0.000 1.262 200 F CB 0.348 38.810 39.000 -0.898 0.000 1.196 200 F HN 0.041 nan 8.300 nan 0.000 0.583 201 P HA 0.312 nan 4.420 nan 0.000 0.292 201 P C -1.365 175.612 177.300 -0.539 0.000 1.283 201 P CA -0.310 62.522 63.100 -0.446 0.000 0.835 201 P CB 1.019 32.081 31.700 -1.063 0.000 1.017 202 F N 1.031 121.002 119.950 0.036 0.000 2.460 202 F HA 0.338 4.869 4.527 0.007 0.000 0.341 202 F C 0.233 176.180 175.800 0.246 0.000 1.130 202 F CA -0.512 57.562 58.000 0.124 0.000 0.962 202 F CB 0.907 40.003 39.000 0.160 0.000 1.171 202 F HN 0.283 nan 8.300 nan 0.000 0.436 203 W N 4.763 126.296 121.300 0.388 0.000 2.193 203 W HA 0.374 5.038 4.660 0.007 0.000 0.338 203 W C 0.172 176.908 176.519 0.361 0.000 1.310 203 W CA -0.492 57.103 57.345 0.417 0.000 1.243 203 W CB 0.468 30.140 29.460 0.353 0.000 1.165 203 W HN 0.324 nan 8.180 nan 0.000 0.566 204 M N 1.894 121.936 119.600 0.736 0.000 2.821 204 M HA 0.396 4.881 4.480 0.008 0.000 0.304 204 M C 1.075 177.776 176.300 0.668 0.000 1.233 204 M CA -0.768 54.873 55.300 0.568 0.000 0.851 204 M CB 1.319 34.224 32.600 0.509 0.000 1.723 204 M HN 0.578 nan 8.290 nan 0.000 0.493 205 G N 1.216 110.408 108.800 0.653 0.000 3.452 205 G HA2 0.392 4.357 3.960 0.008 0.000 0.258 205 G HA3 0.392 4.357 3.960 0.008 0.000 0.258 205 G C -0.828 174.525 174.900 0.754 0.000 1.305 205 G CA 0.125 45.645 45.100 0.700 0.000 1.514 205 G HN 0.329 nan 8.290 nan 0.000 0.593 206 L N 1.565 123.097 121.223 0.514 0.000 2.362 206 L HA 0.777 5.122 4.340 0.008 0.000 0.275 206 L C -0.188 176.792 176.870 0.184 0.000 0.998 206 L CA -0.636 54.248 54.840 0.074 0.000 0.820 206 L CB 2.100 43.906 42.059 -0.422 0.000 1.270 206 L HN 0.124 nan 8.230 nan 0.000 0.415 207 S N 3.970 119.752 115.700 0.137 0.000 2.607 207 S HA 0.774 5.248 4.470 0.008 0.000 0.273 207 S C -0.976 173.519 174.600 -0.174 0.000 1.148 207 S CA -0.993 57.166 58.200 -0.067 0.000 0.833 207 S CB 1.897 64.756 63.200 -0.568 0.000 1.130 207 S HN 0.755 nan 8.310 nan 0.000 0.470 208 R N 0.258 120.434 120.500 -0.540 0.000 2.500 208 R HA 0.462 4.807 4.340 0.008 0.000 0.299 208 R C 0.867 176.886 176.300 -0.468 0.000 1.038 208 R CA -0.646 55.035 56.100 -0.698 0.000 0.903 208 R CB 1.005 30.393 30.300 -1.521 0.000 1.177 208 R HN 0.834 nan 8.270 nan 0.000 0.455 209 R N 1.568 121.840 120.500 -0.380 0.000 2.096 209 R HA -0.179 4.166 4.340 0.008 0.000 0.240 209 R C 0.104 176.236 176.300 -0.280 0.000 1.139 209 R CA 2.277 58.136 56.100 -0.401 0.000 0.952 209 R CB -0.221 29.642 30.300 -0.728 0.000 0.854 209 R HN 0.720 nan 8.270 nan 0.000 0.436 210 N N -3.869 114.733 118.700 -0.164 0.000 3.227 210 N HA 0.093 4.838 4.740 0.008 0.000 0.241 210 N C -2.758 172.725 175.510 -0.045 0.000 1.480 210 N CA -1.228 51.779 53.050 -0.071 0.000 0.886 210 N CB 1.019 39.511 38.487 0.009 0.000 1.406 210 N HN -0.406 nan 8.380 nan 0.000 0.514 211 P HA -0.163 nan 4.420 nan 0.000 0.218 211 P C 0.662 177.915 177.300 -0.078 0.000 1.146 211 P CA 1.974 65.018 63.100 -0.094 0.000 0.813 211 P CB 0.009 31.659 31.700 -0.084 0.000 0.778 212 S N -3.840 111.829 115.700 -0.052 0.000 2.593 212 S HA 0.034 4.509 4.470 0.008 0.000 0.217 212 S C 0.262 174.664 174.600 -0.330 0.000 0.966 212 S CA -0.131 57.962 58.200 -0.179 0.000 0.914 212 S CB -0.878 62.182 63.200 -0.233 0.000 0.776 212 S HN 0.032 nan 8.310 nan 0.000 0.523 213 Y N 1.978 122.191 120.300 -0.145 0.000 2.567 213 Y HA 0.657 5.212 4.550 0.008 0.000 0.333 213 Y C -2.385 173.402 175.900 -0.188 0.000 1.106 213 Y CA -2.499 55.515 58.100 -0.144 0.000 1.157 213 Y CB 1.221 39.589 38.460 -0.154 0.000 1.277 213 Y HN 0.008 nan 8.280 nan 0.000 0.490 214 P HA 0.102 nan 4.420 nan 0.000 0.280 214 P C -1.283 175.974 177.300 -0.073 0.000 1.272 214 P CA -0.631 62.454 63.100 -0.025 0.000 0.819 214 P CB 1.169 32.893 31.700 0.039 0.000 1.122 215 W N 0.751 122.021 121.300 -0.049 0.000 2.216 215 W HA 0.374 5.039 4.660 0.008 0.000 0.326 215 W C 0.081 176.517 176.519 -0.137 0.000 1.319 215 W CA 0.143 57.418 57.345 -0.117 0.000 1.213 215 W CB 0.267 29.630 29.460 -0.163 0.000 1.171 215 W HN 0.085 nan 8.180 nan 0.000 0.557 216 L N 2.639 123.922 121.223 0.100 0.000 2.422 216 L HA 0.469 4.814 4.340 0.008 0.000 0.264 216 L C -0.594 176.305 176.870 0.049 0.000 0.984 216 L CA -1.112 53.765 54.840 0.062 0.000 0.819 216 L CB 1.385 43.503 42.059 0.099 0.000 1.330 216 L HN 0.430 nan 8.230 nan 0.000 0.410 217 W N 0.971 122.394 121.300 0.206 0.000 2.129 217 W HA 0.234 4.899 4.660 0.008 0.000 0.349 217 W C 1.417 178.057 176.519 0.203 0.000 1.279 217 W CA -0.222 57.255 57.345 0.220 0.000 1.306 217 W CB 0.550 30.121 29.460 0.184 0.000 1.140 217 W HN 0.568 nan 8.180 nan 0.000 0.613 218 E N 0.477 120.990 120.200 0.522 0.000 2.209 218 E HA -0.257 4.097 4.350 0.008 0.000 0.196 218 E C 1.332 178.086 176.600 0.257 0.000 0.993 218 E CA 1.497 58.109 56.400 0.353 0.000 0.819 218 E CB -0.133 29.746 29.700 0.299 0.000 0.745 218 E HN 0.481 nan 8.360 nan 0.000 0.477 219 D N -0.873 119.685 120.400 0.263 0.000 2.363 219 D HA -0.003 4.642 4.640 0.008 0.000 0.226 219 D C 1.272 177.676 176.300 0.174 0.000 1.020 219 D CA 0.790 54.896 54.000 0.177 0.000 0.892 219 D CB 0.091 40.968 40.800 0.127 0.000 0.900 219 D HN 0.219 nan 8.370 nan 0.000 0.531 220 G N -0.028 108.900 108.800 0.213 0.000 2.199 220 G HA2 -0.299 3.666 3.960 0.008 0.000 0.254 220 G HA3 -0.299 3.666 3.960 0.008 0.000 0.254 220 G C 0.451 175.466 174.900 0.192 0.000 0.982 220 G CA 0.422 45.626 45.100 0.174 0.000 0.632 220 G HN 0.871 nan 8.290 nan 0.000 0.529 221 S N 1.496 117.348 115.700 0.253 0.000 2.592 221 S HA 0.699 5.174 4.470 0.008 0.000 0.271 221 S C -1.627 173.177 174.600 0.340 0.000 1.326 221 S CA -0.578 57.782 58.200 0.268 0.000 1.024 221 S CB 2.378 65.733 63.200 0.257 0.000 0.921 221 S HN 0.426 nan 8.310 nan 0.000 0.527 222 P HA 0.259 nan 4.420 nan 0.000 0.276 222 P C -0.736 176.713 177.300 0.247 0.000 1.252 222 P CA -0.777 62.442 63.100 0.199 0.000 0.802 222 P CB 0.507 32.285 31.700 0.130 0.000 1.035 223 L N 2.223 123.500 121.223 0.090 0.000 2.313 223 L HA 0.222 4.567 4.340 0.008 0.000 0.282 223 L C 0.158 177.035 176.870 0.012 0.000 1.092 223 L CA 0.176 55.028 54.840 0.019 0.000 0.831 223 L CB -0.353 41.591 42.059 -0.191 0.000 1.159 223 L HN 0.240 nan 8.230 nan 0.000 0.442 224 M N 7.185 126.809 119.600 0.042 0.000 2.288 224 M HA 0.333 4.817 4.480 0.008 0.000 0.334 224 M C -1.393 174.765 176.300 -0.237 0.000 1.150 224 M CA -1.688 53.571 55.300 -0.068 0.000 1.118 224 M CB 0.608 33.235 32.600 0.045 0.000 1.501 224 M HN 0.465 nan 8.290 nan 0.000 0.462 225 P HA -0.004 nan 4.420 nan 0.000 0.249 225 P C 0.844 177.962 177.300 -0.304 0.000 1.229 225 P CA 0.917 63.822 63.100 -0.326 0.000 0.788 225 P CB -0.014 31.527 31.700 -0.265 0.000 1.072 226 H N 0.392 119.407 119.070 -0.092 0.000 2.321 226 H HA 0.023 4.584 4.556 0.008 0.000 0.300 226 H C 1.995 177.299 175.328 -0.041 0.000 1.087 226 H CA 1.201 57.219 56.048 -0.050 0.000 1.319 226 H CB -0.510 29.242 29.762 -0.018 0.000 1.379 226 H HN 0.220 nan 8.280 nan 0.000 0.501 227 L N -0.642 120.609 121.223 0.046 0.000 2.298 227 L HA 0.107 4.452 4.340 0.008 0.000 0.209 227 L C 0.006 176.993 176.870 0.196 0.000 1.084 227 L CA 0.185 55.102 54.840 0.130 0.000 0.816 227 L CB 0.252 42.466 42.059 0.257 0.000 0.967 227 L HN 0.105 nan 8.230 nan 0.000 0.460 228 F N -2.632 117.325 119.950 0.012 0.000 2.770 228 F HA 0.584 5.116 4.527 0.009 0.000 0.313 228 F C -0.994 174.742 175.800 -0.107 0.000 1.154 228 F CA -1.671 56.296 58.000 -0.054 0.000 0.923 228 F CB 0.928 39.886 39.000 -0.071 0.000 1.301 228 F HN -0.333 nan 8.300 nan 0.000 0.449 229 R N 0.970 121.519 120.500 0.082 0.000 2.664 229 R HA 0.763 5.108 4.340 0.008 0.000 0.286 229 R C -1.561 174.729 176.300 -0.017 0.000 0.967 229 R CA -1.373 54.701 56.100 -0.043 0.000 0.933 229 R CB 2.514 32.782 30.300 -0.052 0.000 1.146 229 R HN 0.563 nan 8.270 nan 0.000 0.468 230 V N 3.846 123.662 119.914 -0.163 0.000 2.385 230 V HA 0.260 4.385 4.120 0.008 0.000 0.269 230 V C 0.429 176.431 176.094 -0.154 0.000 1.043 230 V CA -0.445 61.686 62.300 -0.282 0.000 0.906 230 V CB 0.656 32.055 31.823 -0.707 0.000 0.995 230 V HN 0.605 nan 8.190 nan 0.000 0.467 231 R N 3.238 123.625 120.500 -0.190 0.000 2.500 231 R HA 0.744 5.089 4.340 0.008 0.000 0.275 231 R C 0.632 176.996 176.300 0.108 0.000 1.051 231 R CA 0.283 56.359 56.100 -0.039 0.000 1.088 231 R CB 1.268 31.524 30.300 -0.073 0.000 1.063 231 R HN 1.062 nan 8.270 nan 0.000 0.511 232 G N 0.042 108.935 108.800 0.155 0.000 2.525 232 G HA2 0.125 4.090 3.960 0.008 0.000 0.685 232 G HA3 0.125 4.090 3.960 0.008 0.000 0.685 232 G C -1.274 173.742 174.900 0.194 0.000 1.290 232 G CA -0.568 44.648 45.100 0.192 0.000 0.915 232 G HN 0.750 nan 8.290 nan 0.000 0.548 233 A N -1.025 121.916 122.820 0.202 0.000 2.327 233 A HA 0.731 5.056 4.320 0.008 0.000 0.283 233 A C 0.200 177.903 177.584 0.199 0.000 1.127 233 A CA -0.006 52.131 52.037 0.168 0.000 0.810 233 A CB 1.296 20.371 19.000 0.124 0.000 1.066 233 A HN 1.847 nan 8.150 nan 0.000 0.492 234 V N 2.550 122.507 119.914 0.072 0.000 2.326 234 V HA 0.461 4.586 4.120 0.008 0.000 0.281 234 V C 0.256 176.229 176.094 -0.203 0.000 1.015 234 V CA -0.249 62.039 62.300 -0.020 0.000 0.823 234 V CB 1.075 32.848 31.823 -0.084 0.000 1.009 234 V HN 0.908 nan 8.190 nan 0.000 0.436 235 S N 3.232 118.629 115.700 -0.504 0.000 2.472 235 S HA 0.367 4.842 4.470 0.008 0.000 0.303 235 S C 0.794 175.111 174.600 -0.471 0.000 1.099 235 S CA -0.589 57.224 58.200 -0.645 0.000 1.077 235 S CB 1.886 64.390 63.200 -1.160 0.000 1.031 235 S HN 0.750 nan 8.310 nan 0.000 0.487 236 Q N 1.827 121.470 119.800 -0.262 0.000 2.364 236 Q HA -0.064 4.281 4.340 0.008 0.000 0.207 236 Q C 1.828 177.758 176.000 -0.115 0.000 0.970 236 Q CA 1.553 57.269 55.803 -0.145 0.000 0.888 236 Q CB -0.303 28.380 28.738 -0.091 0.000 0.951 236 Q HN 0.958 nan 8.270 nan 0.000 0.469 237 T N -2.676 111.777 114.554 -0.167 0.000 3.085 237 T HA -0.070 4.285 4.350 0.008 0.000 0.263 237 T C 0.602 175.352 174.700 0.084 0.000 1.127 237 T CA -0.050 62.019 62.100 -0.052 0.000 1.103 237 T CB -0.298 68.545 68.868 -0.042 0.000 0.921 237 T HN 0.159 nan 8.240 nan 0.000 0.510 238 Y N 2.615 122.909 120.300 -0.009 0.000 2.511 238 Y HA 0.157 4.712 4.550 0.009 0.000 0.332 238 Y C -0.668 175.218 175.900 -0.024 0.000 1.177 238 Y CA -2.500 55.595 58.100 -0.009 0.000 1.422 238 Y CB 0.688 39.139 38.460 -0.016 0.000 1.271 238 Y HN 0.104 nan 8.280 nan 0.000 0.550 239 P HA -0.083 nan 4.420 nan 0.000 0.220 239 P C 0.173 177.487 177.300 0.024 0.000 1.152 239 P CA 1.037 64.174 63.100 0.062 0.000 0.812 239 P CB 0.410 32.138 31.700 0.048 0.000 0.792 240 S N -0.712 114.995 115.700 0.012 0.000 2.835 240 S HA 0.521 4.995 4.470 0.008 0.000 0.248 240 S C 0.519 175.061 174.600 -0.097 0.000 1.070 240 S CA -0.013 58.160 58.200 -0.044 0.000 1.090 240 S CB 0.507 63.682 63.200 -0.041 0.000 0.978 240 S HN 0.547 nan 8.310 nan 0.000 0.510 241 G N 1.365 110.134 108.800 -0.051 0.000 2.760 241 G HA2 -0.159 3.806 3.960 0.008 0.000 0.246 241 G HA3 -0.159 3.806 3.960 0.008 0.000 0.246 241 G C -0.548 174.336 174.900 -0.027 0.000 1.359 241 G CA -0.595 44.448 45.100 -0.095 0.000 0.861 241 G HN 0.368 nan 8.290 nan 0.000 0.541 242 T N -0.148 114.347 114.554 -0.099 0.000 2.855 242 T HA 0.629 4.984 4.350 0.008 0.000 0.281 242 T C -0.162 174.461 174.700 -0.128 0.000 1.007 242 T CA 0.057 62.162 62.100 0.008 0.000 1.009 242 T CB 1.572 70.477 68.868 0.062 0.000 0.983 242 T HN 0.938 nan 8.240 nan 0.000 0.455 243 c N 1.963 120.575 118.600 0.019 0.000 2.779 243 c HA 0.924 5.499 4.570 0.008 0.000 0.314 243 c C 0.342 174.716 174.090 0.473 0.000 1.231 243 c CA -0.868 55.431 56.329 -0.051 0.000 1.652 243 c CB 1.243 43.250 42.510 -0.839 0.000 2.198 243 c HN 1.047 nan 8.230 nan 0.000 0.483 244 A N 1.129 124.216 122.820 0.446 0.000 2.324 244 A HA 0.875 5.200 4.320 0.008 0.000 0.330 244 A C -1.077 176.869 177.584 0.604 0.000 1.165 244 A CA -0.290 51.944 52.037 0.329 0.000 0.813 244 A CB 0.530 19.478 19.000 -0.087 0.000 1.197 244 A HN 1.056 nan 8.150 nan 0.000 0.484 245 Y N 0.147 120.672 120.300 0.374 0.000 2.570 245 Y HA 0.789 5.344 4.550 0.008 0.000 0.345 245 Y C -0.861 175.131 175.900 0.154 0.000 1.014 245 Y CA -1.809 56.461 58.100 0.283 0.000 1.063 245 Y CB 1.202 39.658 38.460 -0.007 0.000 1.272 245 Y HN 0.637 nan 8.280 nan 0.000 0.477 246 I N 2.332 123.153 120.570 0.418 0.000 2.441 246 I HA 0.479 4.654 4.170 0.008 0.000 0.295 246 I C -1.310 175.087 176.117 0.468 0.000 0.994 246 I CA -0.697 60.757 61.300 0.256 0.000 1.144 246 I CB 1.625 39.670 38.000 0.075 0.000 1.314 246 I HN 0.904 nan 8.210 nan 0.000 0.445 247 Q N 6.991 127.041 119.800 0.417 0.000 2.280 247 Q HA 0.429 4.774 4.340 0.008 0.000 0.259 247 Q C -0.754 175.410 176.000 0.273 0.000 0.964 247 Q CA -0.643 55.392 55.803 0.386 0.000 0.844 247 Q CB 1.372 30.363 28.738 0.423 0.000 1.334 247 Q HN 0.752 nan 8.270 nan 0.000 0.423 248 R N 2.749 123.356 120.500 0.178 0.000 3.525 248 R HA -0.291 4.054 4.340 0.008 0.000 0.276 248 R C 0.792 177.138 176.300 0.076 0.000 1.116 248 R CA 0.903 57.064 56.100 0.100 0.000 0.745 248 R CB -2.036 28.317 30.300 0.089 0.000 1.185 248 R HN 1.195 nan 8.270 nan 0.000 0.454 249 G N -1.938 106.894 108.800 0.053 0.000 2.304 249 G HA2 -0.353 3.612 3.960 0.008 0.000 0.252 249 G HA3 -0.353 3.612 3.960 0.008 0.000 0.252 249 G C 0.289 175.167 174.900 -0.036 0.000 1.014 249 G CA 0.300 45.399 45.100 -0.001 0.000 0.619 249 G HN 0.952 nan 8.290 nan 0.000 0.525 250 A N -0.286 122.525 122.820 -0.014 0.000 2.282 250 A HA 0.809 5.134 4.320 0.008 0.000 0.319 250 A C 0.025 177.360 177.584 -0.414 0.000 1.121 250 A CA 0.114 52.023 52.037 -0.214 0.000 0.836 250 A CB 1.713 20.583 19.000 -0.217 0.000 1.146 250 A HN 1.132 nan 8.150 nan 0.000 0.494 251 V N 1.575 121.086 119.914 -0.671 0.000 2.435 251 V HA 0.485 4.609 4.120 0.008 0.000 0.290 251 V C -1.122 174.416 176.094 -0.927 0.000 1.030 251 V CA -0.158 61.739 62.300 -0.672 0.000 0.881 251 V CB 0.639 32.033 31.823 -0.715 0.000 0.983 251 V HN 0.768 nan 8.190 nan 0.000 0.445 252 Y N 1.806 121.783 120.300 -0.537 0.000 2.536 252 Y HA 0.769 5.324 4.550 0.008 0.000 0.347 252 Y C 0.390 175.997 175.900 -0.488 0.000 1.000 252 Y CA -0.873 56.897 58.100 -0.551 0.000 1.051 252 Y CB 1.911 39.939 38.460 -0.720 0.000 1.259 252 Y HN 0.693 nan 8.280 nan 0.000 0.468 253 A N 1.558 124.401 122.820 0.038 0.000 2.304 253 A HA 0.753 5.078 4.320 0.008 0.000 0.301 253 A C -0.711 177.075 177.584 0.338 0.000 1.132 253 A CA -0.247 51.959 52.037 0.282 0.000 0.819 253 A CB 1.124 20.393 19.000 0.449 0.000 1.094 253 A HN 0.699 nan 8.150 nan 0.000 0.492 254 E N 0.714 121.189 120.200 0.459 0.000 2.407 254 E HA 0.249 4.604 4.350 0.008 0.000 0.279 254 E C -1.045 175.685 176.600 0.218 0.000 1.012 254 E CA -0.659 55.986 56.400 0.409 0.000 0.800 254 E CB 0.986 31.037 29.700 0.584 0.000 1.276 254 E HN 0.580 nan 8.360 nan 0.000 0.452 255 N N 1.959 120.490 118.700 -0.282 0.000 2.411 255 N HA -0.044 4.701 4.740 0.008 0.000 0.265 255 N C 0.534 175.985 175.510 -0.098 0.000 1.266 255 N CA 0.273 52.872 53.050 -0.751 0.000 0.889 255 N CB 0.220 38.046 38.487 -1.102 0.000 1.069 255 N HN 0.579 nan 8.380 nan 0.000 0.476 256 c N 3.164 121.673 118.600 -0.151 0.000 2.409 256 c HA -0.116 4.459 4.570 0.008 0.000 0.284 256 c C 2.158 176.239 174.090 -0.016 0.000 1.354 256 c CA 0.225 56.431 56.329 -0.205 0.000 1.787 256 c CB -1.483 40.819 42.510 -0.347 0.000 1.900 256 c HN 0.879 nan 8.230 nan 0.000 0.520 257 I N -1.643 118.937 120.570 0.016 0.000 3.684 257 I HA 0.219 4.394 4.170 0.008 0.000 0.304 257 I C 0.607 176.812 176.117 0.147 0.000 1.278 257 I CA 0.537 61.883 61.300 0.075 0.000 1.272 257 I CB -0.954 37.067 38.000 0.035 0.000 1.029 257 I HN 0.091 nan 8.210 nan 0.000 0.458 258 L N 1.563 122.917 121.223 0.218 0.000 2.466 258 L HA 0.633 4.977 4.340 0.008 0.000 0.257 258 L C 0.657 177.745 176.870 0.362 0.000 1.189 258 L CA -0.681 54.289 54.840 0.217 0.000 0.813 258 L CB 0.566 42.714 42.059 0.148 0.000 1.118 258 L HN 0.245 nan 8.230 nan 0.000 0.471 259 A N 1.321 124.245 122.820 0.173 0.000 2.301 259 A HA 0.823 5.148 4.320 0.008 0.000 0.312 259 A C -0.365 177.195 177.584 -0.041 0.000 1.182 259 A CA -0.132 51.994 52.037 0.148 0.000 0.826 259 A CB 1.093 20.094 19.000 0.002 0.000 1.134 259 A HN 0.810 nan 8.150 nan 0.000 0.501 260 A N 1.262 124.040 122.820 -0.070 0.000 2.602 260 A HA 0.772 5.097 4.320 0.008 0.000 0.290 260 A C -0.858 176.665 177.584 -0.102 0.000 1.114 260 A CA -0.602 51.233 52.037 -0.336 0.000 0.683 260 A CB 0.382 18.715 19.000 -1.112 0.000 1.281 260 A HN 0.649 nan 8.150 nan 0.000 0.416 261 F N 1.173 120.913 119.950 -0.352 0.000 2.408 261 F HA 0.550 5.081 4.527 0.006 0.000 0.303 261 F C 1.464 177.281 175.800 0.029 0.000 1.268 261 F CA 1.079 58.956 58.000 -0.205 0.000 1.218 261 F CB 1.004 39.679 39.000 -0.541 0.000 1.283 261 F HN 0.798 nan 8.300 nan 0.000 0.545 262 S N -0.529 115.419 115.700 0.413 0.000 2.625 262 S HA 0.793 5.268 4.470 0.008 0.000 0.271 262 S C -1.273 173.501 174.600 0.289 0.000 1.161 262 S CA -0.965 57.479 58.200 0.407 0.000 0.820 262 S CB 1.743 65.134 63.200 0.319 0.000 1.137 262 S HN 0.392 nan 8.310 nan 0.000 0.470 263 I N 0.733 121.382 120.570 0.133 0.000 2.499 263 I HA 0.435 4.610 4.170 0.008 0.000 0.288 263 I C -0.715 175.367 176.117 -0.057 0.000 1.048 263 I CA -0.558 60.664 61.300 -0.131 0.000 1.062 263 I CB 1.785 39.581 38.000 -0.341 0.000 1.238 263 I HN 0.723 nan 8.210 nan 0.000 0.426 264 c N 4.249 122.767 118.600 -0.137 0.000 2.382 264 c HA 0.620 5.195 4.570 0.008 0.000 0.363 264 c C 0.063 174.167 174.090 0.023 0.000 1.213 264 c CA -0.294 55.990 56.329 -0.075 0.000 2.363 264 c CB 1.246 43.653 42.510 -0.171 0.000 2.397 264 c HN 0.749 nan 8.230 nan 0.000 0.573 265 Q N 1.517 121.385 119.800 0.114 0.000 2.377 265 Q HA 0.623 4.968 4.340 0.008 0.000 0.279 265 Q C -1.572 174.483 176.000 0.092 0.000 1.049 265 Q CA -0.481 55.358 55.803 0.061 0.000 0.825 265 Q CB 1.924 30.634 28.738 -0.046 0.000 1.401 265 Q HN 0.930 nan 8.270 nan 0.000 0.404 266 K N 1.131 121.528 120.400 -0.005 0.000 2.548 266 K HA 0.513 4.838 4.320 0.008 0.000 0.282 266 K C -1.273 175.235 176.600 -0.154 0.000 1.006 266 K CA -1.117 55.122 56.287 -0.080 0.000 0.892 266 K CB 1.631 34.057 32.500 -0.124 0.000 1.499 266 K HN 0.342 nan 8.250 nan 0.000 0.433 267 K N 0.751 121.072 120.400 -0.132 0.000 2.350 267 K HA 0.274 4.599 4.320 0.008 0.000 0.279 267 K C -0.071 176.435 176.600 -0.157 0.000 1.027 267 K CA -0.233 55.983 56.287 -0.119 0.000 0.969 267 K CB 1.145 33.592 32.500 -0.089 0.000 0.954 267 K HN 0.663 nan 8.250 nan 0.000 0.474 268 A N 3.235 125.981 122.820 -0.124 0.000 2.371 268 A HA 0.106 4.431 4.320 0.008 0.000 0.257 268 A C -0.157 177.305 177.584 -0.204 0.000 1.089 268 A CA -0.591 51.332 52.037 -0.189 0.000 0.794 268 A CB 0.209 19.129 19.000 -0.134 0.000 1.029 268 A HN 0.706 nan 8.150 nan 0.000 0.488 269 N N 1.910 120.447 118.700 -0.271 0.000 2.482 269 N HA 0.361 5.106 4.740 0.008 0.000 0.242 269 N C -0.604 174.760 175.510 -0.243 0.000 1.100 269 N CA 0.283 53.198 53.050 -0.225 0.000 0.946 269 N CB 0.441 38.791 38.487 -0.227 0.000 1.227 269 N HN 0.529 nan 8.380 nan 0.000 0.508 270 L N 0.000 121.124 121.223 -0.165 0.000 2.949 270 L HA 0.000 4.345 4.340 0.008 0.000 0.249 270 L CA 0.000 54.759 54.840 -0.134 0.000 0.813 270 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502