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 3kys_1_C DATA FIRST_RESID 194 DATA SEQUENCE RSIGTTKLRL VEFSAFLEQQ RDPDSYNKHL FVHIGHAXXX XXDPLLESVD DATA SEQUENCE IRQIYDKFPE KKGGLKELFG KGPQNAFFLV KFWADLNCNI QDDAGAFYGV DATA SEQUENCE TSQYESSENM TVTCSTKVCS FGKQVVEKVE TEYARFENGR FVYRINRSPM DATA SEQUENCE CEYMINFIHK LKHLPEKYMM NSVLENFTIL LVVTNRDTQE TLLCMACVFE DATA SEQUENCE VSNSEHGAQH HIYRLVKD 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 194 R HA 0.000 nan 4.340 nan 0.000 0.208 194 R C 0.000 176.312 176.300 0.020 0.000 0.893 194 R CA 0.000 56.115 56.100 0.024 0.000 0.921 194 R CB 0.000 30.308 30.300 0.014 0.000 0.687 195 S N 2.782 118.476 115.700 -0.011 0.000 2.766 195 S HA 0.771 5.249 4.470 0.013 0.000 0.307 195 S C -0.046 174.477 174.600 -0.128 0.000 1.121 195 S CA -0.963 57.210 58.200 -0.045 0.000 0.980 195 S CB 1.115 64.299 63.200 -0.027 0.000 1.159 195 S HN 0.553 nan 8.310 nan 0.000 0.546 196 I N 1.153 121.597 120.570 -0.211 0.000 2.411 196 I HA 0.701 4.879 4.170 0.013 0.000 0.284 196 I C 0.522 176.391 176.117 -0.415 0.000 1.012 196 I CA -0.161 60.849 61.300 -0.484 0.000 1.119 196 I CB 1.059 38.718 38.000 -0.568 0.000 1.261 196 I HN 1.079 nan 8.210 nan 0.000 0.448 197 G N 3.775 112.361 108.800 -0.356 0.000 2.336 197 G HA2 0.349 4.317 3.960 0.013 0.000 0.286 197 G HA3 0.349 4.317 3.960 0.013 0.000 0.286 197 G C -0.723 174.278 174.900 0.168 0.000 1.269 197 G CA 0.019 45.096 45.100 -0.038 0.000 0.873 197 G HN 0.514 nan 8.290 nan 0.000 0.494 198 T N -3.435 111.203 114.554 0.140 0.000 2.864 198 T HA 0.572 4.930 4.350 0.013 0.000 0.276 198 T C 1.796 176.549 174.700 0.087 0.000 1.006 198 T CA 1.177 63.354 62.100 0.127 0.000 0.970 198 T CB 0.841 69.769 68.868 0.099 0.000 1.420 198 T HN 1.428 nan 8.240 nan 0.000 0.601 199 T N -1.963 112.636 114.554 0.075 0.000 3.085 199 T HA 0.142 4.500 4.350 0.013 0.000 0.263 199 T C 1.431 176.173 174.700 0.070 0.000 1.127 199 T CA 0.400 62.541 62.100 0.067 0.000 1.103 199 T CB -0.305 68.598 68.868 0.059 0.000 0.921 199 T HN 0.608 nan 8.240 nan 0.000 0.510 200 K N -0.162 120.276 120.400 0.063 0.000 2.244 200 K HA 0.395 4.723 4.320 0.013 0.000 0.200 200 K C 0.375 177.012 176.600 0.062 0.000 1.052 200 K CA 0.151 56.474 56.287 0.060 0.000 0.980 200 K CB 0.438 32.958 32.500 0.033 0.000 0.838 200 K HN 0.241 nan 8.250 nan 0.000 0.481 201 L N 0.976 122.227 121.223 0.047 0.000 2.445 201 L HA 0.440 4.788 4.340 0.013 0.000 0.262 201 L C -1.763 175.148 176.870 0.069 0.000 0.974 201 L CA -0.527 54.337 54.840 0.041 0.000 0.822 201 L CB 2.248 44.275 42.059 -0.053 0.000 1.339 201 L HN 0.059 nan 8.230 nan 0.000 0.409 202 R N 3.470 124.038 120.500 0.114 0.000 2.522 202 R HA 0.382 4.730 4.340 0.013 0.000 0.283 202 R C -1.213 175.163 176.300 0.126 0.000 1.074 202 R CA -0.876 55.276 56.100 0.086 0.000 0.925 202 R CB 2.707 33.038 30.300 0.053 0.000 1.205 202 R HN 0.437 nan 8.270 nan 0.000 0.436 203 L N 3.922 125.181 121.223 0.061 0.000 2.456 203 L HA 0.084 4.432 4.340 0.013 0.000 0.277 203 L C 0.385 177.207 176.870 -0.081 0.000 1.124 203 L CA 0.495 55.284 54.840 -0.085 0.000 0.880 203 L CB 1.087 43.082 42.059 -0.107 0.000 1.192 203 L HN 0.596 nan 8.230 nan 0.000 0.463 204 V N 3.506 123.369 119.914 -0.085 0.000 3.125 204 V HA 0.202 4.330 4.120 0.013 0.000 0.249 204 V C 0.328 176.422 176.094 0.001 0.000 1.113 204 V CA 0.774 63.059 62.300 -0.023 0.000 1.106 204 V CB -0.001 31.821 31.823 -0.001 0.000 0.768 204 V HN 0.898 nan 8.190 nan 0.000 0.468 205 E N -0.607 119.585 120.200 -0.013 0.000 2.343 205 E HA 0.536 4.894 4.350 0.013 0.000 0.278 205 E C -1.550 175.142 176.600 0.152 0.000 0.910 205 E CA -0.574 55.877 56.400 0.085 0.000 0.757 205 E CB 2.222 31.950 29.700 0.047 0.000 1.218 205 E HN -0.003 nan 8.360 nan 0.000 0.435 206 F N 2.783 122.784 119.950 0.086 0.000 2.628 206 F HA 0.698 5.233 4.527 0.014 0.000 0.309 206 F C -1.733 174.163 175.800 0.160 0.000 1.108 206 F CA 0.151 58.200 58.000 0.081 0.000 0.971 206 F CB 1.973 40.997 39.000 0.041 0.000 1.279 206 F HN 0.733 nan 8.300 nan 0.000 0.441 207 S N 3.726 119.073 115.700 -0.588 0.000 2.543 207 S HA 0.891 5.369 4.470 0.013 0.000 0.274 207 S C -1.795 172.585 174.600 -0.367 0.000 1.149 207 S CA -0.394 57.660 58.200 -0.244 0.000 0.866 207 S CB 1.202 64.452 63.200 0.085 0.000 1.111 207 S HN 1.454 nan 8.310 nan 0.000 0.457 208 A N 2.117 124.867 122.820 -0.116 0.000 2.355 208 A HA 0.969 5.297 4.320 0.013 0.000 0.317 208 A C -0.727 176.969 177.584 0.186 0.000 1.094 208 A CA -0.879 51.121 52.037 -0.061 0.000 0.764 208 A CB 0.543 19.542 19.000 -0.001 0.000 1.230 208 A HN 1.785 nan 8.150 nan 0.000 0.448 209 F N 0.032 120.069 119.950 0.144 0.000 2.685 209 F HA 0.779 5.315 4.527 0.015 0.000 0.315 209 F C -1.534 174.273 175.800 0.012 0.000 1.126 209 F CA -1.428 56.550 58.000 -0.037 0.000 0.950 209 F CB 1.602 40.559 39.000 -0.072 0.000 1.360 209 F HN 0.488 nan 8.300 nan 0.000 0.469 210 L N 2.105 123.367 121.223 0.065 0.000 2.372 210 L HA 0.482 4.830 4.340 0.013 0.000 0.273 210 L C -1.121 175.745 176.870 -0.008 0.000 0.989 210 L CA -0.298 54.472 54.840 -0.117 0.000 0.841 210 L CB 1.707 43.603 42.059 -0.271 0.000 1.225 210 L HN 0.844 nan 8.230 nan 0.000 0.414 211 E N 4.095 124.365 120.200 0.117 0.000 2.227 211 E HA 0.347 4.705 4.350 0.013 0.000 0.282 211 E C -1.067 175.504 176.600 -0.048 0.000 1.015 211 E CA -0.387 56.032 56.400 0.032 0.000 0.823 211 E CB 1.776 31.645 29.700 0.281 0.000 1.081 211 E HN 0.525 nan 8.360 nan 0.000 0.396 212 Q N 2.246 121.942 119.800 -0.173 0.000 2.323 212 Q HA 0.239 4.587 4.340 0.013 0.000 0.271 212 Q C -1.187 174.775 176.000 -0.063 0.000 1.048 212 Q CA -0.685 55.064 55.803 -0.091 0.000 0.792 212 Q CB 2.329 31.007 28.738 -0.100 0.000 1.280 212 Q HN 0.249 nan 8.270 nan 0.000 0.441 213 Q N 2.275 122.093 119.800 0.030 0.000 2.571 213 Q HA 0.197 4.545 4.340 0.013 0.000 0.243 213 Q C 0.414 176.441 176.000 0.044 0.000 1.055 213 Q CA -0.036 55.810 55.803 0.071 0.000 0.815 213 Q CB 0.633 29.437 28.738 0.110 0.000 1.151 213 Q HN 0.657 nan 8.270 nan 0.000 0.519 214 R N 1.909 122.424 120.500 0.025 0.000 2.083 214 R HA -0.118 4.230 4.340 0.013 0.000 0.237 214 R C -0.360 175.955 176.300 0.026 0.000 1.137 214 R CA 2.397 58.508 56.100 0.019 0.000 0.951 214 R CB 0.340 30.644 30.300 0.008 0.000 0.851 214 R HN 0.789 nan 8.270 nan 0.000 0.434 215 D N -4.039 116.380 120.400 0.032 0.000 2.759 215 D HA 0.190 4.838 4.640 0.013 0.000 0.321 215 D C -2.353 173.968 176.300 0.035 0.000 1.267 215 D CA -1.420 52.597 54.000 0.029 0.000 0.933 215 D CB 0.734 41.547 40.800 0.021 0.000 1.431 215 D HN -0.295 nan 8.370 nan 0.000 0.504 216 P HA 0.082 nan 4.420 nan 0.000 0.234 216 P C -0.171 177.144 177.300 0.025 0.000 1.167 216 P CA 0.782 63.896 63.100 0.024 0.000 0.763 216 P CB 0.162 31.870 31.700 0.014 0.000 0.835 217 D N -2.070 118.346 120.400 0.027 0.000 2.407 217 D HA 0.122 4.770 4.640 0.013 0.000 0.208 217 D C 0.049 176.375 176.300 0.043 0.000 1.083 217 D CA 0.518 54.534 54.000 0.026 0.000 0.844 217 D CB 0.346 41.156 40.800 0.018 0.000 0.967 217 D HN -0.002 nan 8.370 nan 0.000 0.506 218 S N 0.071 115.806 115.700 0.057 0.000 2.502 218 S HA 0.497 4.975 4.470 0.013 0.000 0.304 218 S C -1.182 173.499 174.600 0.135 0.000 1.097 218 S CA -0.646 57.596 58.200 0.071 0.000 1.045 218 S CB 1.944 65.166 63.200 0.037 0.000 1.019 218 S HN 0.183 nan 8.310 nan 0.000 0.481 219 Y N 2.952 123.246 120.300 -0.010 0.000 2.433 219 Y HA 0.600 5.155 4.550 0.009 0.000 0.337 219 Y C -1.220 174.672 175.900 -0.015 0.000 1.026 219 Y CA -0.630 57.463 58.100 -0.012 0.000 1.037 219 Y CB 1.311 39.759 38.460 -0.020 0.000 1.245 219 Y HN 0.613 nan 8.280 nan 0.000 0.443 220 N N 5.191 123.456 118.700 -0.725 0.000 2.295 220 N HA 0.325 5.073 4.740 0.013 0.000 0.293 220 N C -2.055 173.007 175.510 -0.748 0.000 1.040 220 N CA -0.628 52.085 53.050 -0.563 0.000 0.840 220 N CB 2.145 40.472 38.487 -0.265 0.000 1.468 220 N HN 0.801 nan 8.380 nan 0.000 0.478 221 K N 2.087 122.195 120.400 -0.488 0.000 2.413 221 K HA 0.242 4.570 4.320 0.013 0.000 0.257 221 K C -1.413 175.115 176.600 -0.120 0.000 0.946 221 K CA -0.599 55.510 56.287 -0.297 0.000 0.823 221 K CB 0.990 33.365 32.500 -0.208 0.000 1.109 221 K HN 0.588 nan 8.250 nan 0.000 0.427 222 H N 5.857 124.794 119.070 -0.222 0.000 2.489 222 H HA 0.320 4.881 4.556 0.007 0.000 0.343 222 H C -1.147 174.011 175.328 -0.283 0.000 1.086 222 H CA -0.708 55.182 56.048 -0.264 0.000 1.198 222 H CB 1.059 30.597 29.762 -0.374 0.000 1.490 222 H HN 0.487 nan 8.280 nan 0.000 0.504 223 L N 6.107 126.894 121.223 -0.727 0.000 2.264 223 L HA 0.106 4.454 4.340 0.013 0.000 0.289 223 L C 0.444 176.924 176.870 -0.651 0.000 1.044 223 L CA -0.513 54.045 54.840 -0.469 0.000 0.807 223 L CB 0.779 42.754 42.059 -0.141 0.000 1.192 223 L HN 0.639 nan 8.230 nan 0.000 0.425 224 F N 2.654 122.501 119.950 -0.172 0.000 2.149 224 F HA -0.002 4.538 4.527 0.021 0.000 0.294 224 F C 0.955 176.740 175.800 -0.025 0.000 1.095 224 F CA 0.444 58.405 58.000 -0.065 0.000 1.276 224 F CB 0.068 39.057 39.000 -0.018 0.000 1.023 224 F HN 0.307 nan 8.300 nan 0.000 0.480 225 V N -1.848 118.158 119.914 0.153 0.000 3.087 225 V HA 0.711 4.839 4.120 0.013 0.000 0.306 225 V C -1.599 174.538 176.094 0.073 0.000 1.187 225 V CA -0.982 61.345 62.300 0.047 0.000 0.999 225 V CB 1.774 33.506 31.823 -0.151 0.000 1.049 225 V HN 0.400 nan 8.190 nan 0.000 0.431 226 H N 1.224 120.355 119.070 0.103 0.000 3.085 226 H HA 0.843 5.407 4.556 0.014 0.000 0.356 226 H C -1.685 173.682 175.328 0.065 0.000 1.178 226 H CA -0.951 55.077 56.048 -0.034 0.000 1.214 226 H CB 1.521 30.958 29.762 -0.542 0.000 1.881 226 H HN 0.835 nan 8.280 nan 0.000 0.538 227 I N 1.914 122.650 120.570 0.277 0.000 2.569 227 I HA 0.556 4.734 4.170 0.013 0.000 0.296 227 I C 0.835 177.169 176.117 0.361 0.000 1.028 227 I CA -0.207 61.204 61.300 0.185 0.000 1.082 227 I CB 1.997 40.019 38.000 0.037 0.000 1.264 227 I HN 1.127 nan 8.210 nan 0.000 0.429 228 G N 3.021 112.022 108.800 0.336 0.000 2.232 228 G HA2 -0.197 3.771 3.960 0.013 0.000 0.226 228 G HA3 -0.197 3.771 3.960 0.013 0.000 0.226 228 G C 0.002 175.066 174.900 0.273 0.000 0.996 228 G CA -0.438 44.822 45.100 0.265 0.000 0.626 228 G HN 0.633 nan 8.290 nan 0.000 0.509 229 H N 1.403 120.553 119.070 0.134 0.000 2.652 229 H HA 0.678 5.240 4.556 0.010 0.000 0.349 229 H C 1.207 176.577 175.328 0.070 0.000 1.099 229 H CA 0.219 56.293 56.048 0.043 0.000 1.417 229 H CB 0.798 30.493 29.762 -0.112 0.000 1.457 229 H HN 0.763 nan 8.280 nan 0.000 0.568 237 P HA 0.140 nan 4.420 nan 0.000 0.204 237 P C -0.009 177.299 177.300 0.013 0.000 1.012 237 P CA -0.290 62.813 63.100 0.005 0.000 0.835 237 P CB 0.211 31.920 31.700 0.015 0.000 0.603 238 L N -1.606 119.632 121.223 0.025 0.000 2.883 238 L HA -0.133 4.215 4.340 0.013 0.000 0.559 238 L C -0.597 176.295 176.870 0.037 0.000 1.001 238 L CA 0.445 55.305 54.840 0.034 0.000 1.291 238 L CB -1.674 40.404 42.059 0.033 0.000 1.557 238 L HN 0.194 nan 8.230 nan 0.000 0.761 239 L N 4.349 125.606 121.223 0.056 0.000 2.276 239 L HA 0.294 4.642 4.340 0.013 0.000 0.286 239 L C 1.176 178.100 176.870 0.090 0.000 1.061 239 L CA -0.547 54.330 54.840 0.062 0.000 0.807 239 L CB 1.243 43.367 42.059 0.109 0.000 1.177 239 L HN 0.532 nan 8.230 nan 0.000 0.429 240 E N 1.705 121.973 120.200 0.114 0.000 2.418 240 E HA 0.107 4.465 4.350 0.013 0.000 0.261 240 E C -0.185 176.570 176.600 0.258 0.000 1.070 240 E CA -0.076 56.445 56.400 0.201 0.000 0.931 240 E CB 0.856 30.748 29.700 0.320 0.000 0.954 240 E HN 0.632 nan 8.360 nan 0.000 0.439 241 S N 0.492 116.293 115.700 0.168 0.000 2.621 241 S HA 0.653 5.131 4.470 0.013 0.000 0.302 241 S C -0.550 174.067 174.600 0.030 0.000 1.093 241 S CA -0.894 57.370 58.200 0.107 0.000 1.017 241 S CB 1.706 64.932 63.200 0.044 0.000 1.077 241 S HN 0.219 nan 8.310 nan 0.000 0.517 242 V N 1.672 121.563 119.914 -0.038 0.000 2.686 242 V HA 0.363 4.491 4.120 0.013 0.000 0.306 242 V C -0.949 175.042 176.094 -0.171 0.000 1.065 242 V CA -0.782 61.434 62.300 -0.140 0.000 0.894 242 V CB 1.900 33.584 31.823 -0.231 0.000 1.004 242 V HN 1.048 nan 8.190 nan 0.000 0.424 243 D N 3.642 123.936 120.400 -0.176 0.000 2.363 243 D HA 0.120 4.768 4.640 0.013 0.000 0.263 243 D C 1.381 177.486 176.300 -0.325 0.000 1.258 243 D CA 0.056 53.928 54.000 -0.213 0.000 0.907 243 D CB 0.846 41.553 40.800 -0.155 0.000 1.107 243 D HN 0.504 nan 8.370 nan 0.000 0.495 244 I N 3.119 123.393 120.570 -0.494 0.000 2.236 244 I HA -0.354 3.824 4.170 0.013 0.000 0.249 244 I C 2.156 177.766 176.117 -0.845 0.000 1.102 244 I CA 1.018 61.859 61.300 -0.765 0.000 1.365 244 I CB -0.471 36.790 38.000 -1.230 0.000 1.051 244 I HN 0.259 nan 8.210 nan 0.000 0.420 245 R N 0.948 121.076 120.500 -0.620 0.000 2.170 245 R HA -0.150 4.198 4.340 0.013 0.000 0.242 245 R C 1.974 178.159 176.300 -0.192 0.000 1.145 245 R CA 1.068 56.973 56.100 -0.325 0.000 0.984 245 R CB -0.643 29.609 30.300 -0.080 0.000 0.869 245 R HN 0.552 nan 8.270 nan 0.000 0.455 246 Q N 0.104 119.777 119.800 -0.212 0.000 2.541 246 Q HA -0.045 4.303 4.340 0.013 0.000 0.215 246 Q C 1.126 177.057 176.000 -0.115 0.000 0.977 246 Q CA 0.906 56.627 55.803 -0.135 0.000 0.934 246 Q CB 0.281 28.934 28.738 -0.142 0.000 0.988 246 Q HN 0.306 nan 8.270 nan 0.000 0.521 247 I N -2.468 118.007 120.570 -0.158 0.000 4.730 247 I HA -0.030 4.148 4.170 0.013 0.000 0.332 247 I C 0.814 176.989 176.117 0.096 0.000 1.299 247 I CA -0.031 61.242 61.300 -0.044 0.000 1.294 247 I CB 0.308 38.286 38.000 -0.038 0.000 1.317 247 I HN -0.094 nan 8.210 nan 0.000 0.457 248 Y N 1.984 122.310 120.300 0.044 0.000 2.132 248 Y HA -0.333 4.225 4.550 0.014 0.000 0.280 248 Y C 2.288 178.241 175.900 0.087 0.000 1.193 248 Y CA 1.951 60.090 58.100 0.065 0.000 1.157 248 Y CB -0.979 37.476 38.460 -0.008 0.000 0.966 248 Y HN 0.394 nan 8.280 nan 0.000 0.511 249 D N -0.440 120.075 120.400 0.192 0.000 2.371 249 D HA -0.113 4.535 4.640 0.013 0.000 0.221 249 D C 0.945 177.252 176.300 0.011 0.000 0.986 249 D CA 0.699 54.754 54.000 0.092 0.000 0.899 249 D CB -0.259 40.575 40.800 0.057 0.000 0.902 249 D HN 0.359 nan 8.370 nan 0.000 0.530 250 K N -0.522 119.843 120.400 -0.059 0.000 2.374 250 K HA 0.164 4.492 4.320 0.013 0.000 0.196 250 K C -0.375 175.821 176.600 -0.673 0.000 1.023 250 K CA -0.002 56.067 56.287 -0.362 0.000 1.103 250 K CB 0.525 32.723 32.500 -0.505 0.000 0.848 250 K HN 0.079 nan 8.250 nan 0.000 0.528 251 F N 0.622 120.580 119.950 0.013 0.000 2.588 251 F HA 0.303 4.838 4.527 0.013 0.000 0.314 251 F C -2.420 173.391 175.800 0.017 0.000 1.069 251 F CA -3.128 54.876 58.000 0.007 0.000 0.931 251 F CB 1.243 40.262 39.000 0.032 0.000 1.260 251 F HN -0.278 nan 8.300 nan 0.000 0.465 252 P HA -0.015 nan 4.420 nan 0.000 0.255 252 P C -0.632 176.726 177.300 0.096 0.000 1.173 252 P CA 0.565 63.726 63.100 0.101 0.000 0.780 252 P CB 0.273 32.020 31.700 0.079 0.000 0.758 253 E N 3.797 124.030 120.200 0.055 0.000 3.167 253 E HA 0.234 4.592 4.350 0.013 0.000 0.212 253 E C 0.110 176.698 176.600 -0.019 0.000 1.143 253 E CA -0.143 56.265 56.400 0.013 0.000 1.002 253 E CB 1.180 30.877 29.700 -0.005 0.000 1.315 253 E HN 0.371 nan 8.360 nan 0.000 0.422 254 K N 0.071 120.464 120.400 -0.011 0.000 1.785 254 K HA 0.325 4.653 4.320 0.013 0.000 0.302 254 K C -0.589 176.002 176.600 -0.016 0.000 0.913 254 K CA -0.674 55.600 56.287 -0.021 0.000 0.566 254 K CB 0.701 33.193 32.500 -0.014 0.000 3.296 254 K HN -0.166 nan 8.250 nan 0.000 1.168 255 K N 1.098 121.491 120.400 -0.011 0.000 2.451 255 K HA 0.112 4.439 4.320 0.013 0.000 0.280 255 K C 0.598 177.200 176.600 0.003 0.000 1.020 255 K CA 1.211 57.494 56.287 -0.007 0.000 1.008 255 K CB 0.169 32.665 32.500 -0.007 0.000 0.917 255 K HN 0.843 nan 8.250 nan 0.000 0.478 256 G N 2.190 110.995 108.800 0.008 0.000 2.189 256 G HA2 -0.296 3.672 3.960 0.013 0.000 0.267 256 G HA3 -0.296 3.672 3.960 0.013 0.000 0.267 256 G C 0.701 175.621 174.900 0.035 0.000 0.975 256 G CA 0.536 45.648 45.100 0.020 0.000 0.644 256 G HN 0.879 nan 8.290 nan 0.000 0.537 257 G N -0.829 107.988 108.800 0.029 0.000 2.716 257 G HA2 0.442 4.410 3.960 0.013 0.000 0.251 257 G HA3 0.442 4.410 3.960 0.013 0.000 0.251 257 G C 1.233 176.179 174.900 0.076 0.000 1.224 257 G CA 0.232 45.360 45.100 0.046 0.000 0.891 257 G HN 0.967 nan 8.290 nan 0.000 0.561 258 L N -0.039 121.250 121.223 0.110 0.000 2.012 258 L HA -0.057 4.290 4.340 0.013 0.000 0.210 258 L C 2.695 179.679 176.870 0.190 0.000 1.073 258 L CA 2.555 57.493 54.840 0.163 0.000 0.748 258 L CB -0.657 41.492 42.059 0.151 0.000 0.891 258 L HN 0.734 nan 8.230 nan 0.000 0.431 259 K N -0.481 119.953 120.400 0.056 0.000 1.991 259 K HA -0.284 4.044 4.320 0.013 0.000 0.212 259 K C 2.177 178.766 176.600 -0.017 0.000 1.049 259 K CA 2.023 58.209 56.287 -0.168 0.000 0.932 259 K CB -0.335 31.743 32.500 -0.703 0.000 0.717 259 K HN 0.573 nan 8.250 nan 0.000 0.441 260 E N 0.226 120.407 120.200 -0.031 0.000 2.033 260 E HA -0.256 4.102 4.350 0.013 0.000 0.199 260 E C 2.037 178.663 176.600 0.044 0.000 1.011 260 E CA 1.427 57.826 56.400 -0.002 0.000 0.815 260 E CB -0.089 29.609 29.700 -0.004 0.000 0.755 260 E HN 0.150 nan 8.360 nan 0.000 0.451 261 L N 0.416 121.702 121.223 0.104 0.000 2.010 261 L HA -0.221 4.127 4.340 0.013 0.000 0.219 261 L C 2.403 179.357 176.870 0.141 0.000 1.077 261 L CA 1.979 56.942 54.840 0.206 0.000 0.773 261 L CB -1.373 40.895 42.059 0.349 0.000 0.892 261 L HN 0.324 nan 8.230 nan 0.000 0.436 262 F N -0.035 119.760 119.950 -0.259 0.000 2.171 262 F HA -0.152 4.383 4.527 0.013 0.000 0.300 262 F C 2.219 177.807 175.800 -0.354 0.000 1.090 262 F CA 1.530 59.062 58.000 -0.782 0.000 1.293 262 F CB -0.452 38.168 39.000 -0.633 0.000 1.013 262 F HN 0.135 nan 8.300 nan 0.000 0.486 263 G N 0.227 108.976 108.800 -0.085 0.000 2.418 263 G HA2 -0.274 3.694 3.960 0.013 0.000 0.217 263 G HA3 -0.274 3.694 3.960 0.013 0.000 0.217 263 G C 1.671 176.486 174.900 -0.142 0.000 1.158 263 G CA 0.968 46.008 45.100 -0.101 0.000 0.771 263 G HN 0.376 nan 8.290 nan 0.000 0.545 264 K N 0.714 121.063 120.400 -0.086 0.000 1.997 264 K HA 0.149 4.477 4.320 0.013 0.000 0.212 264 K C 1.723 178.291 176.600 -0.054 0.000 1.033 264 K CA 0.645 56.902 56.287 -0.050 0.000 0.950 264 K CB -0.862 31.637 32.500 -0.001 0.000 0.751 264 K HN 0.184 nan 8.250 nan 0.000 0.444 265 G N 1.786 110.606 108.800 0.033 0.000 2.744 265 G HA2 0.106 4.074 3.960 0.013 0.000 0.257 265 G HA3 0.106 4.074 3.960 0.013 0.000 0.257 265 G C -2.389 172.547 174.900 0.060 0.000 1.244 265 G CA -0.869 44.291 45.100 0.099 0.000 0.916 265 G HN 0.293 nan 8.290 nan 0.000 0.564 266 P HA 0.082 nan 4.420 nan 0.000 0.263 266 P C 0.515 177.874 177.300 0.100 0.000 1.195 266 P CA 0.220 63.343 63.100 0.037 0.000 0.762 266 P CB 0.625 32.350 31.700 0.042 0.000 0.799 267 Q N 2.310 122.029 119.800 -0.135 0.000 2.437 267 Q HA -0.149 4.199 4.340 0.013 0.000 0.210 267 Q C 1.047 177.099 176.000 0.087 0.000 0.972 267 Q CA 1.052 56.689 55.803 -0.276 0.000 0.903 267 Q CB -0.288 28.156 28.738 -0.490 0.000 0.967 267 Q HN 0.566 nan 8.270 nan 0.000 0.486 268 N N -0.596 118.138 118.700 0.057 0.000 2.336 268 N HA 0.036 4.784 4.740 0.013 0.000 0.189 268 N C 0.708 176.220 175.510 0.005 0.000 1.113 268 N CA 0.605 53.655 53.050 0.001 0.000 0.858 268 N CB 0.213 38.708 38.487 0.014 0.000 0.970 268 N HN 0.066 nan 8.380 nan 0.000 0.471 269 A N -0.607 122.266 122.820 0.087 0.000 2.379 269 A HA 0.354 4.682 4.320 0.013 0.000 0.236 269 A C -0.510 176.926 177.584 -0.246 0.000 1.272 269 A CA -0.431 51.584 52.037 -0.037 0.000 0.886 269 A CB -0.402 18.490 19.000 -0.181 0.000 0.962 269 A HN 0.200 nan 8.150 nan 0.000 0.504 270 F N -0.824 119.021 119.950 -0.174 0.000 2.482 270 F HA 0.695 5.230 4.527 0.014 0.000 0.331 270 F C -0.466 175.054 175.800 -0.467 0.000 1.115 270 F CA -0.782 57.147 58.000 -0.118 0.000 0.955 270 F CB 1.567 40.624 39.000 0.096 0.000 1.136 270 F HN 0.053 nan 8.300 nan 0.000 0.452 271 F N 2.973 122.988 119.950 0.107 0.000 2.613 271 F HA 0.561 5.097 4.527 0.014 0.000 0.310 271 F C -1.004 174.797 175.800 0.002 0.000 1.085 271 F CA -0.948 57.082 58.000 0.049 0.000 0.945 271 F CB 2.013 41.013 39.000 0.001 0.000 1.298 271 F HN 0.193 nan 8.300 nan 0.000 0.455 272 L N 3.132 124.488 121.223 0.221 0.000 2.356 272 L HA 0.736 5.084 4.340 0.013 0.000 0.277 272 L C -1.599 175.363 176.870 0.153 0.000 0.996 272 L CA -0.804 54.111 54.840 0.124 0.000 0.822 272 L CB 1.663 43.769 42.059 0.079 0.000 1.256 272 L HN 0.414 nan 8.230 nan 0.000 0.413 273 V N 4.529 124.429 119.914 -0.023 0.000 2.378 273 V HA 0.308 4.436 4.120 0.013 0.000 0.288 273 V C -0.148 175.720 176.094 -0.377 0.000 1.016 273 V CA -0.806 61.354 62.300 -0.234 0.000 0.840 273 V CB 1.645 33.174 31.823 -0.490 0.000 0.994 273 V HN 0.591 nan 8.190 nan 0.000 0.431 274 K N 4.918 125.169 120.400 -0.249 0.000 2.276 274 K HA 0.494 4.822 4.320 0.013 0.000 0.285 274 K C -1.317 174.955 176.600 -0.547 0.000 1.062 274 K CA 0.017 56.075 56.287 -0.381 0.000 0.918 274 K CB 0.295 32.642 32.500 -0.256 0.000 1.055 274 K HN 0.318 nan 8.250 nan 0.000 0.477 275 F N 3.553 123.251 119.950 -0.421 0.000 2.469 275 F HA 0.417 4.951 4.527 0.012 0.000 0.332 275 F C -0.185 175.483 175.800 -0.220 0.000 1.103 275 F CA -0.389 57.523 58.000 -0.147 0.000 0.979 275 F CB 1.133 40.126 39.000 -0.012 0.000 1.137 275 F HN 0.370 nan 8.300 nan 0.000 0.463 276 W N 3.800 125.337 121.300 0.394 0.000 2.288 276 W HA 0.601 5.269 4.660 0.013 0.000 0.325 276 W C -0.275 176.425 176.519 0.302 0.000 1.019 276 W CA -1.151 56.374 57.345 0.301 0.000 1.403 276 W CB 1.231 30.819 29.460 0.214 0.000 1.226 276 W HN 0.519 nan 8.180 nan 0.000 0.391 277 A N 2.826 125.906 122.820 0.432 0.000 2.401 277 A HA 0.100 4.428 4.320 0.013 0.000 0.259 277 A C 0.043 177.806 177.584 0.299 0.000 1.103 277 A CA -0.182 52.056 52.037 0.334 0.000 0.789 277 A CB 0.411 19.556 19.000 0.242 0.000 1.035 277 A HN 0.476 nan 8.150 nan 0.000 0.491 278 D N 2.411 122.982 120.400 0.285 0.000 2.393 278 D HA 0.276 4.924 4.640 0.013 0.000 0.232 278 D C -0.242 176.313 176.300 0.425 0.000 1.192 278 D CA -0.124 54.048 54.000 0.286 0.000 0.882 278 D CB 0.586 41.509 40.800 0.205 0.000 1.038 278 D HN 0.248 nan 8.370 nan 0.000 0.499 279 L N 4.057 125.471 121.223 0.318 0.000 2.791 279 L HA 0.176 4.524 4.340 0.013 0.000 0.239 279 L C 0.959 177.917 176.870 0.146 0.000 1.203 279 L CA -0.069 54.952 54.840 0.300 0.000 1.002 279 L CB -0.346 41.795 42.059 0.136 0.000 1.295 279 L HN 0.352 nan 8.230 nan 0.000 0.504 280 N N 0.740 119.517 118.700 0.128 0.000 3.034 280 N HA 0.197 4.945 4.740 0.013 0.000 0.265 280 N C -0.525 174.869 175.510 -0.194 0.000 1.166 280 N CA 0.018 53.069 53.050 0.003 0.000 1.081 280 N CB 0.302 38.822 38.487 0.054 0.000 1.378 280 N HN 0.361 nan 8.380 nan 0.000 0.520 281 C N 0.347 119.465 119.300 -0.304 0.000 3.299 281 C HA 0.738 5.206 4.460 0.013 0.000 0.366 281 C C -0.886 173.995 174.990 -0.181 0.000 3.078 281 C CA -0.992 57.787 59.018 -0.399 0.000 1.335 281 C CB 0.938 28.203 27.740 -0.793 0.000 3.510 281 C HN 0.622 nan 8.230 nan 0.000 0.476 282 N N -0.364 118.250 118.700 -0.144 0.000 2.745 282 N HA 0.443 5.191 4.740 0.013 0.000 0.256 282 N C -0.185 175.307 175.510 -0.029 0.000 1.268 282 N CA -0.369 52.646 53.050 -0.058 0.000 0.887 282 N CB 0.626 39.082 38.487 -0.052 0.000 1.575 282 N HN 0.950 nan 8.380 nan 0.000 0.496 283 I N -2.228 118.358 120.570 0.027 0.000 2.685 283 I HA 0.233 4.411 4.170 0.013 0.000 0.251 283 I C -0.602 175.539 176.117 0.039 0.000 1.102 283 I CA 0.888 62.228 61.300 0.068 0.000 1.442 283 I CB -1.819 36.292 38.000 0.185 0.000 1.194 283 I HN 0.704 nan 8.210 nan 0.000 0.448 284 Q N 2.956 122.771 119.800 0.024 0.000 2.821 284 Q HA -0.182 4.166 4.340 0.013 0.000 0.138 284 Q C -0.032 175.984 176.000 0.027 0.000 1.496 284 Q CA 0.900 56.712 55.803 0.013 0.000 0.514 284 Q CB -1.593 27.147 28.738 0.003 0.000 0.674 284 Q HN 0.459 nan 8.270 nan 0.000 0.317 285 D N 2.241 122.652 120.400 0.018 0.000 2.309 285 D HA -0.141 4.507 4.640 0.013 0.000 0.212 285 D C 1.346 177.663 176.300 0.029 0.000 0.968 285 D CA 1.411 55.423 54.000 0.020 0.000 0.882 285 D CB -0.019 40.777 40.800 -0.007 0.000 0.918 285 D HN 0.781 nan 8.370 nan 0.000 0.503 286 D N 1.319 121.733 120.400 0.022 0.000 2.097 286 D HA -0.081 4.567 4.640 0.013 0.000 0.197 286 D C 1.130 177.449 176.300 0.032 0.000 0.984 286 D CA 0.625 54.639 54.000 0.023 0.000 0.826 286 D CB -0.730 40.079 40.800 0.015 0.000 0.973 286 D HN 0.078 nan 8.370 nan 0.000 0.460 287 A N 0.585 123.424 122.820 0.031 0.000 2.433 287 A HA 0.482 4.810 4.320 0.013 0.000 0.250 287 A C 0.985 178.601 177.584 0.053 0.000 1.113 287 A CA 0.250 52.308 52.037 0.035 0.000 0.794 287 A CB -0.345 18.669 19.000 0.023 0.000 1.067 287 A HN 0.340 nan 8.150 nan 0.000 0.510 288 G N -1.193 107.641 108.800 0.058 0.000 2.390 288 G HA2 0.624 4.592 3.960 0.013 0.000 0.270 288 G HA3 0.624 4.592 3.960 0.013 0.000 0.270 288 G C -0.216 174.739 174.900 0.092 0.000 1.211 288 G CA 0.433 45.582 45.100 0.081 0.000 0.842 288 G HN 1.574 nan 8.290 nan 0.000 0.519 289 A N 1.391 124.290 122.820 0.131 0.000 2.449 289 A HA 0.773 5.101 4.320 0.013 0.000 0.302 289 A C -1.727 176.002 177.584 0.242 0.000 1.048 289 A CA -0.627 51.484 52.037 0.124 0.000 0.708 289 A CB 1.717 20.791 19.000 0.124 0.000 1.274 289 A HN 1.045 nan 8.150 nan 0.000 0.410 290 F N 2.040 121.986 119.950 -0.007 0.000 2.617 290 F HA 0.653 5.186 4.527 0.011 0.000 0.325 290 F C -1.876 173.907 175.800 -0.029 0.000 1.179 290 F CA -0.794 57.252 58.000 0.077 0.000 0.965 290 F CB 1.202 40.292 39.000 0.151 0.000 1.232 290 F HN 0.531 nan 8.300 nan 0.000 0.461 291 Y N 4.221 124.175 120.300 -0.576 0.000 2.326 291 Y HA 0.703 5.263 4.550 0.016 0.000 0.337 291 Y C 0.662 175.894 175.900 -1.114 0.000 1.023 291 Y CA -0.484 57.262 58.100 -0.591 0.000 1.143 291 Y CB 1.689 39.952 38.460 -0.328 0.000 1.183 291 Y HN 0.767 nan 8.280 nan 0.000 0.485 292 G N 0.952 109.104 108.800 -1.079 0.000 2.682 292 G HA2 0.653 4.621 3.960 0.013 0.000 0.290 292 G HA3 0.653 4.621 3.960 0.013 0.000 0.290 292 G C -2.121 172.195 174.900 -0.974 0.000 1.425 292 G CA -0.881 43.604 45.100 -1.026 0.000 0.807 292 G HN 0.396 nan 8.290 nan 0.000 0.482 293 V N -0.054 119.613 119.914 -0.413 0.000 2.638 293 V HA 0.710 4.838 4.120 0.013 0.000 0.306 293 V C -0.329 175.755 176.094 -0.017 0.000 1.052 293 V CA -0.642 61.499 62.300 -0.265 0.000 0.885 293 V CB 1.840 33.551 31.823 -0.185 0.000 0.999 293 V HN 0.773 nan 8.190 nan 0.000 0.424 294 T N 3.592 118.153 114.554 0.011 0.000 2.812 294 T HA 0.713 5.071 4.350 0.013 0.000 0.282 294 T C -0.327 174.350 174.700 -0.038 0.000 0.990 294 T CA -0.446 61.714 62.100 0.099 0.000 0.960 294 T CB 1.501 70.504 68.868 0.226 0.000 0.948 294 T HN 0.970 nan 8.240 nan 0.000 0.438 295 S N 3.020 118.741 115.700 0.035 0.000 2.588 295 S HA 0.751 5.229 4.470 0.013 0.000 0.275 295 S C -1.423 173.159 174.600 -0.030 0.000 1.130 295 S CA -1.011 57.195 58.200 0.011 0.000 0.855 295 S CB 2.381 65.650 63.200 0.113 0.000 1.116 295 S HN 0.712 nan 8.310 nan 0.000 0.472 296 Q N 0.676 120.369 119.800 -0.179 0.000 2.271 296 Q HA 0.582 4.930 4.340 0.013 0.000 0.268 296 Q C -2.220 173.628 176.000 -0.254 0.000 1.021 296 Q CA -0.633 55.114 55.803 -0.093 0.000 0.802 296 Q CB 1.402 30.140 28.738 0.000 0.000 1.282 296 Q HN 0.791 nan 8.270 nan 0.000 0.431 297 Y N 0.872 121.285 120.300 0.189 0.000 2.549 297 Y HA 0.483 5.043 4.550 0.015 0.000 0.339 297 Y C -0.100 175.982 175.900 0.303 0.000 1.053 297 Y CA -0.735 57.465 58.100 0.168 0.000 1.105 297 Y CB 1.882 40.360 38.460 0.030 0.000 1.258 297 Y HN 0.635 nan 8.280 nan 0.000 0.478 298 E N -0.003 120.426 120.200 0.382 0.000 2.367 298 E HA 0.758 5.116 4.350 0.013 0.000 0.273 298 E C -1.517 175.286 176.600 0.338 0.000 0.903 298 E CA -1.067 55.549 56.400 0.360 0.000 0.764 298 E CB 2.482 32.282 29.700 0.166 0.000 1.252 298 E HN 0.430 nan 8.360 nan 0.000 0.446 299 S N 0.195 116.132 115.700 0.395 0.000 2.579 299 S HA 0.355 4.833 4.470 0.013 0.000 0.272 299 S C -0.721 174.092 174.600 0.356 0.000 1.141 299 S CA -0.342 58.067 58.200 0.349 0.000 0.843 299 S CB 1.608 65.058 63.200 0.417 0.000 1.122 299 S HN 0.617 nan 8.310 nan 0.000 0.468 300 S N 1.785 117.656 115.700 0.285 0.000 2.526 300 S HA 0.495 4.973 4.470 0.013 0.000 0.247 300 S C -0.372 174.473 174.600 0.408 0.000 1.076 300 S CA -0.494 57.883 58.200 0.295 0.000 1.105 300 S CB -0.330 62.970 63.200 0.166 0.000 0.793 300 S HN 0.601 nan 8.310 nan 0.000 0.458 301 E N 1.601 122.098 120.200 0.495 0.000 2.388 301 E HA 0.158 4.516 4.350 0.013 0.000 0.289 301 E C -1.621 174.794 176.600 -0.308 0.000 0.944 301 E CA -0.178 56.349 56.400 0.212 0.000 0.792 301 E CB 1.533 31.299 29.700 0.110 0.000 1.239 301 E HN 0.467 nan 8.360 nan 0.000 0.412 302 N N 4.073 122.232 118.700 -0.901 0.000 2.405 302 N HA 0.205 4.953 4.740 0.013 0.000 0.260 302 N C -0.595 174.700 175.510 -0.357 0.000 1.152 302 N CA 0.329 52.668 53.050 -1.185 0.000 0.948 302 N CB 0.443 38.309 38.487 -1.035 0.000 1.111 302 N HN 0.275 nan 8.380 nan 0.000 0.485 303 M N 1.338 120.864 119.600 -0.122 0.000 2.619 303 M HA 0.276 4.764 4.480 0.013 0.000 0.297 303 M C -0.616 175.743 176.300 0.100 0.000 1.229 303 M CA -0.831 54.471 55.300 0.003 0.000 0.860 303 M CB 2.360 34.950 32.600 -0.017 0.000 1.741 303 M HN 0.233 nan 8.290 nan 0.000 0.462 304 T N 1.524 116.089 114.554 0.018 0.000 2.767 304 T HA 0.505 4.863 4.350 0.013 0.000 0.288 304 T C -0.948 173.657 174.700 -0.158 0.000 0.963 304 T CA -0.501 61.559 62.100 -0.066 0.000 1.019 304 T CB 1.311 70.157 68.868 -0.035 0.000 0.923 304 T HN 0.412 nan 8.240 nan 0.000 0.468 305 V N 3.720 123.486 119.914 -0.248 0.000 2.604 305 V HA 0.524 4.652 4.120 0.013 0.000 0.305 305 V C -0.154 175.772 176.094 -0.280 0.000 1.043 305 V CA -0.468 61.650 62.300 -0.303 0.000 0.888 305 V CB 2.304 33.823 31.823 -0.507 0.000 0.995 305 V HN 0.980 nan 8.190 nan 0.000 0.429 306 T N 5.368 119.786 114.554 -0.228 0.000 2.767 306 T HA 0.355 4.713 4.350 0.013 0.000 0.288 306 T C -0.486 174.103 174.700 -0.184 0.000 0.963 306 T CA -0.167 61.828 62.100 -0.173 0.000 1.019 306 T CB 0.470 69.267 68.868 -0.118 0.000 0.923 306 T HN 0.741 nan 8.240 nan 0.000 0.468 307 C N 3.392 122.607 119.300 -0.141 0.000 2.264 307 C HA 0.639 5.106 4.460 0.013 0.000 0.322 307 C C 0.866 175.832 174.990 -0.040 0.000 1.210 307 C CA -0.980 57.972 59.018 -0.110 0.000 1.539 307 C CB -0.221 27.478 27.740 -0.068 0.000 2.167 307 C HN 0.865 nan 8.230 nan 0.000 0.463 308 S N 2.718 118.394 115.700 -0.040 0.000 2.457 308 S HA 0.593 5.071 4.470 0.013 0.000 0.289 308 S C -0.126 174.480 174.600 0.010 0.000 1.163 308 S CA -0.070 58.122 58.200 -0.014 0.000 1.078 308 S CB 0.404 63.591 63.200 -0.023 0.000 0.987 308 S HN 0.768 nan 8.310 nan 0.000 0.482 309 T N 6.193 120.764 114.554 0.028 0.000 2.809 309 T HA 0.376 4.734 4.350 0.013 0.000 0.296 309 T C -0.795 173.914 174.700 0.015 0.000 1.015 309 T CA -0.688 61.438 62.100 0.044 0.000 0.954 309 T CB 0.744 69.662 68.868 0.083 0.000 0.950 309 T HN 0.557 nan 8.240 nan 0.000 0.450 310 K N 2.459 122.863 120.400 0.006 0.000 2.293 310 K HA 0.525 4.853 4.320 0.013 0.000 0.267 310 K C 0.001 176.558 176.600 -0.070 0.000 1.010 310 K CA -0.857 55.413 56.287 -0.028 0.000 0.875 310 K CB 1.875 34.370 32.500 -0.009 0.000 1.106 310 K HN 0.485 nan 8.250 nan 0.000 0.450 311 V N 1.475 121.303 119.914 -0.144 0.000 2.498 311 V HA 0.388 4.516 4.120 0.013 0.000 0.279 311 V C -0.537 175.346 176.094 -0.352 0.000 1.048 311 V CA -0.296 61.843 62.300 -0.269 0.000 0.967 311 V CB 0.644 32.322 31.823 -0.241 0.000 0.988 311 V HN 0.812 nan 8.190 nan 0.000 0.473 312 C N 5.489 124.516 119.300 -0.455 0.000 2.441 312 C HA 0.802 5.270 4.460 0.013 0.000 0.318 312 C C 0.285 175.026 174.990 -0.414 0.000 1.222 312 C CA -0.210 58.592 59.018 -0.360 0.000 1.474 312 C CB 1.168 28.753 27.740 -0.258 0.000 2.125 312 C HN 1.135 nan 8.230 nan 0.000 0.479 313 S N 1.315 116.853 115.700 -0.271 0.000 2.454 313 S HA 0.736 5.214 4.470 0.013 0.000 0.306 313 S C -0.257 174.261 174.600 -0.136 0.000 1.100 313 S CA -0.390 57.636 58.200 -0.291 0.000 1.087 313 S CB 0.180 63.299 63.200 -0.135 0.000 1.019 313 S HN 0.884 nan 8.310 nan 0.000 0.480 314 F N 1.485 121.389 119.950 -0.077 0.000 3.097 314 F HA -0.179 4.357 4.527 0.014 0.000 0.278 314 F C 1.669 177.413 175.800 -0.092 0.000 0.917 314 F CA 1.080 59.039 58.000 -0.069 0.000 0.962 314 F CB -1.976 37.003 39.000 -0.035 0.000 0.964 314 F HN 1.384 nan 8.300 nan 0.000 0.668 315 G N -1.155 107.607 108.800 -0.063 0.000 2.234 315 G HA2 -0.344 3.624 3.960 0.013 0.000 0.260 315 G HA3 -0.344 3.624 3.960 0.013 0.000 0.260 315 G C 0.431 175.317 174.900 -0.022 0.000 0.987 315 G CA 0.281 45.336 45.100 -0.075 0.000 0.625 315 G HN 0.493 nan 8.290 nan 0.000 0.532 316 K N 0.957 121.357 120.400 -0.001 0.000 2.156 316 K HA 0.398 4.726 4.320 0.013 0.000 0.271 316 K C 0.519 177.088 176.600 -0.052 0.000 0.995 316 K CA -0.550 55.736 56.287 -0.003 0.000 0.890 316 K CB 1.404 33.920 32.500 0.026 0.000 1.073 316 K HN 0.392 nan 8.250 nan 0.000 0.454 317 Q N 2.263 122.034 119.800 -0.049 0.000 2.330 317 Q HA 0.017 4.365 4.340 0.013 0.000 0.279 317 Q C -0.030 175.899 176.000 -0.118 0.000 1.024 317 Q CA -0.008 55.744 55.803 -0.086 0.000 0.900 317 Q CB 0.790 29.497 28.738 -0.052 0.000 1.221 317 Q HN 0.509 nan 8.270 nan 0.000 0.396 318 V N 3.339 123.129 119.914 -0.206 0.000 3.090 318 V HA 0.183 4.311 4.120 0.013 0.000 0.237 318 V C 0.080 176.029 176.094 -0.242 0.000 1.209 318 V CA 0.005 62.151 62.300 -0.257 0.000 1.209 318 V CB 1.139 32.660 31.823 -0.504 0.000 0.971 318 V HN 0.570 nan 8.190 nan 0.000 0.477 319 V N 0.605 120.361 119.914 -0.262 0.000 2.925 319 V HA 0.563 4.691 4.120 0.013 0.000 0.311 319 V C -1.038 174.989 176.094 -0.111 0.000 1.104 319 V CA -0.571 61.626 62.300 -0.171 0.000 0.954 319 V CB 2.523 34.233 31.823 -0.188 0.000 1.022 319 V HN 0.459 nan 8.190 nan 0.000 0.427 320 E N 3.016 123.179 120.200 -0.063 0.000 2.260 320 E HA 0.496 4.854 4.350 0.013 0.000 0.266 320 E C -1.138 175.454 176.600 -0.014 0.000 0.887 320 E CA -0.801 55.578 56.400 -0.035 0.000 0.777 320 E CB 1.631 31.314 29.700 -0.027 0.000 1.205 320 E HN 0.797 nan 8.360 nan 0.000 0.414 321 K N 2.303 122.702 120.400 -0.000 0.000 2.240 321 K HA 0.508 4.836 4.320 0.013 0.000 0.271 321 K C -0.756 175.857 176.600 0.021 0.000 1.018 321 K CA -0.866 55.431 56.287 0.017 0.000 0.874 321 K CB 2.013 34.531 32.500 0.029 0.000 1.098 321 K HN 0.164 nan 8.250 nan 0.000 0.458 322 V N 2.049 121.974 119.914 0.018 0.000 2.555 322 V HA 0.511 4.639 4.120 0.013 0.000 0.302 322 V C -1.585 174.519 176.094 0.017 0.000 1.038 322 V CA -0.249 62.057 62.300 0.010 0.000 0.887 322 V CB 1.548 33.369 31.823 -0.003 0.000 0.991 322 V HN 0.991 nan 8.190 nan 0.000 0.434 323 E N 3.566 123.771 120.200 0.007 0.000 2.278 323 E HA 0.433 4.791 4.350 0.013 0.000 0.272 323 E C -1.124 175.455 176.600 -0.036 0.000 0.890 323 E CA -0.693 55.715 56.400 0.013 0.000 0.770 323 E CB 2.175 31.906 29.700 0.051 0.000 1.212 323 E HN 0.871 nan 8.360 nan 0.000 0.415 324 T N 0.240 114.759 114.554 -0.058 0.000 2.795 324 T HA 0.561 4.919 4.350 0.013 0.000 0.282 324 T C -0.231 174.329 174.700 -0.234 0.000 0.980 324 T CA -0.652 61.341 62.100 -0.180 0.000 1.012 324 T CB 1.571 70.311 68.868 -0.212 0.000 0.936 324 T HN 0.373 nan 8.240 nan 0.000 0.457 325 E N 1.809 121.838 120.200 -0.286 0.000 2.312 325 E HA 0.579 4.937 4.350 0.013 0.000 0.267 325 E C -1.712 174.754 176.600 -0.223 0.000 0.894 325 E CA -0.785 55.536 56.400 -0.131 0.000 0.773 325 E CB 1.410 31.174 29.700 0.107 0.000 1.241 325 E HN 0.720 nan 8.360 nan 0.000 0.432 326 Y N 0.471 120.886 120.300 0.192 0.000 2.446 326 Y HA 0.676 5.234 4.550 0.013 0.000 0.338 326 Y C 0.340 176.276 175.900 0.060 0.000 1.055 326 Y CA -1.166 57.025 58.100 0.152 0.000 1.101 326 Y CB 1.892 40.399 38.460 0.079 0.000 1.221 326 Y HN 0.567 nan 8.280 nan 0.000 0.460 327 A N 2.934 125.790 122.820 0.061 0.000 2.371 327 A HA 0.586 4.914 4.320 0.013 0.000 0.257 327 A C -0.185 177.383 177.584 -0.027 0.000 1.089 327 A CA -0.512 51.315 52.037 -0.350 0.000 0.794 327 A CB 0.307 19.053 19.000 -0.424 0.000 1.029 327 A HN 0.829 nan 8.150 nan 0.000 0.488 328 R N 2.311 122.791 120.500 -0.032 0.000 2.473 328 R HA 0.324 4.672 4.340 0.013 0.000 0.303 328 R C -1.687 174.686 176.300 0.121 0.000 1.002 328 R CA -0.516 55.639 56.100 0.093 0.000 0.884 328 R CB 0.602 30.928 30.300 0.045 0.000 1.173 328 R HN 0.648 nan 8.270 nan 0.000 0.464 329 F N 5.143 125.127 119.950 0.058 0.000 2.556 329 F HA 0.094 4.630 4.527 0.014 0.000 0.344 329 F C 0.672 176.394 175.800 -0.129 0.000 1.255 329 F CA 0.505 58.412 58.000 -0.154 0.000 1.091 329 F CB 0.301 39.153 39.000 -0.248 0.000 1.325 329 F HN 0.659 nan 8.300 nan 0.000 0.627 330 E N 3.528 123.563 120.200 -0.275 0.000 3.400 330 E HA 0.023 4.381 4.350 0.013 0.000 0.525 330 E C 0.025 176.444 176.600 -0.301 0.000 0.243 330 E CA -0.340 55.949 56.400 -0.184 0.000 3.036 330 E CB 0.049 29.661 29.700 -0.147 0.000 2.308 330 E HN 0.486 nan 8.360 nan 0.000 0.376 331 N N 0.851 119.386 118.700 -0.275 0.000 2.482 331 N HA 0.113 4.861 4.740 0.013 0.000 0.242 331 N C 0.360 175.665 175.510 -0.341 0.000 1.100 331 N CA 0.544 53.465 53.050 -0.215 0.000 0.946 331 N CB 1.223 39.639 38.487 -0.119 0.000 1.227 331 N HN 0.680 nan 8.380 nan 0.000 0.508 332 G N 1.592 110.159 108.800 -0.388 0.000 2.245 332 G HA2 -0.321 3.647 3.960 0.013 0.000 0.264 332 G HA3 -0.321 3.647 3.960 0.013 0.000 0.264 332 G C 0.291 174.804 174.900 -0.645 0.000 0.985 332 G CA 0.864 45.783 45.100 -0.301 0.000 0.625 332 G HN 0.743 nan 8.290 nan 0.000 0.536 333 R N -0.794 119.023 120.500 -1.140 0.000 2.747 333 R HA 0.669 5.017 4.340 0.013 0.000 0.272 333 R C -1.348 174.312 176.300 -1.066 0.000 1.032 333 R CA -1.333 54.179 56.100 -0.980 0.000 0.896 333 R CB -0.154 29.954 30.300 -0.320 0.000 1.253 333 R HN 0.261 nan 8.270 nan 0.000 0.461 334 F N 0.063 119.836 119.950 -0.295 0.000 2.384 334 F HA 0.592 5.127 4.527 0.013 0.000 0.338 334 F C 0.388 176.043 175.800 -0.242 0.000 1.103 334 F CA -0.616 57.240 58.000 -0.239 0.000 1.157 334 F CB 1.663 40.580 39.000 -0.138 0.000 1.167 334 F HN 0.066 nan 8.300 nan 0.000 0.529 335 V N 3.050 122.869 119.914 -0.158 0.000 2.588 335 V HA 0.355 4.483 4.120 0.013 0.000 0.304 335 V C -1.238 174.742 176.094 -0.190 0.000 1.042 335 V CA -1.085 61.168 62.300 -0.078 0.000 0.877 335 V CB 1.525 33.332 31.823 -0.027 0.000 0.996 335 V HN 0.486 nan 8.190 nan 0.000 0.425 336 Y N 3.449 123.857 120.300 0.181 0.000 2.334 336 Y HA 0.659 5.217 4.550 0.013 0.000 0.336 336 Y C 0.386 176.409 175.900 0.205 0.000 0.960 336 Y CA -0.883 57.335 58.100 0.196 0.000 1.164 336 Y CB 1.197 39.782 38.460 0.207 0.000 1.155 336 Y HN 0.423 nan 8.280 nan 0.000 0.478 337 R N 3.828 124.487 120.500 0.265 0.000 2.310 337 R HA 0.524 4.872 4.340 0.013 0.000 0.324 337 R C -1.046 175.376 176.300 0.202 0.000 0.955 337 R CA -0.601 55.618 56.100 0.199 0.000 0.830 337 R CB 1.196 31.569 30.300 0.123 0.000 1.154 337 R HN 0.602 nan 8.270 nan 0.000 0.458 338 I N 3.706 124.401 120.570 0.210 0.000 2.276 338 I HA 0.164 4.342 4.170 0.013 0.000 0.290 338 I C -0.186 176.030 176.117 0.165 0.000 1.109 338 I CA -0.382 61.035 61.300 0.195 0.000 1.229 338 I CB 0.280 38.415 38.000 0.224 0.000 1.452 338 I HN 0.429 nan 8.210 nan 0.000 0.497 339 N N 6.751 125.544 118.700 0.154 0.000 2.472 339 N HA 0.204 4.952 4.740 0.013 0.000 0.277 339 N C 0.171 175.805 175.510 0.207 0.000 1.081 339 N CA -0.409 52.735 53.050 0.157 0.000 0.973 339 N CB 1.041 39.596 38.487 0.114 0.000 1.105 339 N HN 0.375 nan 8.380 nan 0.000 0.470 340 R N -0.265 120.417 120.500 0.304 0.000 3.158 340 R HA -0.173 4.175 4.340 0.013 0.000 0.244 340 R C -0.278 176.267 176.300 0.407 0.000 0.900 340 R CA 0.241 56.624 56.100 0.472 0.000 0.618 340 R CB -1.696 28.829 30.300 0.376 0.000 1.061 340 R HN 0.421 nan 8.270 nan 0.000 0.471 341 S N 1.123 116.983 115.700 0.268 0.000 2.489 341 S HA 0.405 4.883 4.470 0.013 0.000 0.277 341 S C -2.056 172.610 174.600 0.110 0.000 1.230 341 S CA -1.612 56.704 58.200 0.193 0.000 1.053 341 S CB 0.929 64.209 63.200 0.133 0.000 0.955 341 S HN 0.061 nan 8.310 nan 0.000 0.488 342 P HA 0.146 nan 4.420 nan 0.000 0.271 342 P C -0.360 176.882 177.300 -0.096 0.000 1.220 342 P CA -0.070 63.001 63.100 -0.050 0.000 0.768 342 P CB 0.326 32.101 31.700 0.125 0.000 0.848 343 M N 2.890 122.370 119.600 -0.200 0.000 2.239 343 M HA 0.065 4.553 4.480 0.013 0.000 0.348 343 M C 0.816 177.063 176.300 -0.088 0.000 1.239 343 M CA -0.088 55.132 55.300 -0.135 0.000 1.114 343 M CB 0.013 32.506 32.600 -0.178 0.000 1.641 343 M HN 0.496 nan 8.290 nan 0.000 0.453 344 C N 1.552 120.827 119.300 -0.041 0.000 2.758 344 C HA 0.058 4.526 4.460 0.013 0.000 0.371 344 C C 1.593 176.567 174.990 -0.027 0.000 1.342 344 C CA -0.594 58.418 59.018 -0.010 0.000 2.257 344 C CB 0.020 27.770 27.740 0.017 0.000 2.621 344 C HN 1.040 nan 8.230 nan 0.000 0.730 345 E N -0.405 119.795 120.200 0.000 0.000 2.208 345 E HA -0.127 4.231 4.350 0.013 0.000 0.193 345 E C 1.649 178.241 176.600 -0.013 0.000 0.988 345 E CA 0.982 57.366 56.400 -0.027 0.000 0.828 345 E CB -0.305 29.394 29.700 -0.002 0.000 0.763 345 E HN 0.833 nan 8.360 nan 0.000 0.478 346 Y N 0.339 120.596 120.300 -0.072 0.000 2.053 346 Y HA -0.329 4.228 4.550 0.013 0.000 0.277 346 Y C 2.018 177.872 175.900 -0.077 0.000 1.159 346 Y CA 2.093 60.154 58.100 -0.065 0.000 1.125 346 Y CB -0.092 38.331 38.460 -0.062 0.000 0.969 346 Y HN 0.112 nan 8.280 nan 0.000 0.492 347 M N 0.048 119.741 119.600 0.154 0.000 2.082 347 M HA -0.263 4.225 4.480 0.013 0.000 0.258 347 M C 2.266 178.428 176.300 -0.230 0.000 1.069 347 M CA 1.663 56.975 55.300 0.020 0.000 1.102 347 M CB -1.290 31.296 32.600 -0.023 0.000 1.336 347 M HN 0.429 nan 8.290 nan 0.000 0.404 348 I N 0.223 120.583 120.570 -0.350 0.000 2.142 348 I HA -0.336 3.842 4.170 0.013 0.000 0.240 348 I C 2.017 177.795 176.117 -0.565 0.000 1.078 348 I CA 1.173 62.069 61.300 -0.674 0.000 1.343 348 I CB -0.694 36.909 38.000 -0.661 0.000 1.046 348 I HN 0.322 nan 8.210 nan 0.000 0.405 349 N N 0.738 119.276 118.700 -0.271 0.000 2.223 349 N HA -0.199 4.549 4.740 0.013 0.000 0.185 349 N C 1.742 177.131 175.510 -0.202 0.000 1.016 349 N CA 1.178 54.142 53.050 -0.143 0.000 0.863 349 N CB -0.508 37.901 38.487 -0.129 0.000 0.983 349 N HN 0.251 nan 8.380 nan 0.000 0.429 350 F N 1.836 121.517 119.950 -0.447 0.000 2.134 350 F HA -0.017 4.518 4.527 0.014 0.000 0.299 350 F C 2.060 177.603 175.800 -0.428 0.000 1.097 350 F CA 0.850 58.569 58.000 -0.467 0.000 1.264 350 F CB -0.406 38.292 39.000 -0.504 0.000 1.001 350 F HN -0.084 nan 8.300 nan 0.000 0.479 351 I N -0.701 119.521 120.570 -0.580 0.000 2.226 351 I HA -0.325 3.853 4.170 0.013 0.000 0.245 351 I C 2.551 178.404 176.117 -0.440 0.000 1.100 351 I CA 1.077 61.989 61.300 -0.647 0.000 1.374 351 I CB -0.659 36.933 38.000 -0.680 0.000 1.057 351 I HN 0.150 nan 8.210 nan 0.000 0.413 352 H N 1.390 120.304 119.070 -0.259 0.000 2.270 352 H HA -0.142 4.422 4.556 0.013 0.000 0.299 352 H C 2.261 177.473 175.328 -0.193 0.000 1.077 352 H CA 1.386 57.346 56.048 -0.146 0.000 1.294 352 H CB -0.457 29.211 29.762 -0.156 0.000 1.371 352 H HN 0.265 nan 8.280 nan 0.000 0.491 353 K N 0.433 120.722 120.400 -0.185 0.000 2.044 353 K HA -0.152 4.176 4.320 0.013 0.000 0.210 353 K C 2.515 178.988 176.600 -0.212 0.000 1.049 353 K CA 1.139 57.268 56.287 -0.264 0.000 0.927 353 K CB -0.290 32.078 32.500 -0.220 0.000 0.713 353 K HN 0.094 nan 8.250 nan 0.000 0.443 354 L N 1.250 122.256 121.223 -0.363 0.000 1.956 354 L HA -0.222 4.126 4.340 0.013 0.000 0.216 354 L C 0.912 177.688 176.870 -0.157 0.000 1.073 354 L CA 1.440 56.064 54.840 -0.360 0.000 0.762 354 L CB -0.319 41.376 42.059 -0.607 0.000 0.889 354 L HN 0.120 nan 8.230 nan 0.000 0.433 355 K N 0.167 120.511 120.400 -0.094 0.000 2.408 355 K HA -0.001 4.327 4.320 0.013 0.000 0.231 355 K C 0.062 176.732 176.600 0.116 0.000 1.261 355 K CA 0.151 56.440 56.287 0.004 0.000 1.193 355 K CB -0.186 32.334 32.500 0.033 0.000 1.431 355 K HN 0.416 nan 8.250 nan 0.000 0.243 356 H N -0.666 118.349 119.070 -0.091 0.000 2.122 356 H HA 0.052 4.616 4.556 0.014 0.000 0.141 356 H C 0.052 175.331 175.328 -0.082 0.000 0.900 356 H CA -0.240 55.764 56.048 -0.073 0.000 0.616 356 H CB 0.474 30.194 29.762 -0.071 0.000 0.582 356 H HN 0.167 nan 8.280 nan 0.000 0.369 357 L N 4.176 125.408 121.223 0.015 0.000 2.578 357 L HA -0.027 4.321 4.340 0.013 0.000 0.279 357 L C -1.283 175.532 176.870 -0.092 0.000 1.227 357 L CA -0.778 54.026 54.840 -0.061 0.000 0.900 357 L CB 0.293 42.287 42.059 -0.109 0.000 1.144 357 L HN 0.113 nan 8.230 nan 0.000 0.496 358 P HA -0.087 nan 4.420 nan 0.000 0.217 358 P C -0.102 177.124 177.300 -0.123 0.000 1.150 358 P CA 1.303 64.346 63.100 -0.095 0.000 0.832 358 P CB 0.305 31.960 31.700 -0.073 0.000 0.787 359 E N -1.507 118.554 120.200 -0.231 0.000 2.312 359 E HA 0.194 4.552 4.350 0.013 0.000 0.267 359 E C 0.516 176.939 176.600 -0.295 0.000 0.894 359 E CA -0.662 55.572 56.400 -0.277 0.000 0.773 359 E CB 1.756 31.174 29.700 -0.469 0.000 1.241 359 E HN -0.076 nan 8.360 nan 0.000 0.432 360 K N 0.590 120.912 120.400 -0.130 0.000 2.097 360 K HA -0.166 4.162 4.320 0.013 0.000 0.206 360 K C 2.030 178.609 176.600 -0.035 0.000 1.049 360 K CA 1.605 57.862 56.287 -0.050 0.000 0.933 360 K CB -0.237 32.290 32.500 0.046 0.000 0.717 360 K HN 0.529 nan 8.250 nan 0.000 0.442 361 Y N -0.726 119.597 120.300 0.037 0.000 2.274 361 Y HA -0.131 4.427 4.550 0.013 0.000 0.290 361 Y C 1.938 177.859 175.900 0.034 0.000 1.145 361 Y CA 0.879 59.004 58.100 0.042 0.000 1.203 361 Y CB -0.449 38.034 38.460 0.038 0.000 0.984 361 Y HN -0.094 nan 8.280 nan 0.000 0.533 362 M N 0.084 119.416 119.600 -0.447 0.000 2.200 362 M HA -0.127 4.361 4.480 0.013 0.000 0.265 362 M C 2.206 178.452 176.300 -0.091 0.000 1.066 362 M CA 1.763 56.926 55.300 -0.228 0.000 1.127 362 M CB -0.220 32.160 32.600 -0.366 0.000 1.379 362 M HN 0.404 nan 8.290 nan 0.000 0.420 363 M N -0.093 119.438 119.600 -0.115 0.000 2.086 363 M HA -0.210 4.278 4.480 0.013 0.000 0.261 363 M C 1.645 177.935 176.300 -0.016 0.000 1.067 363 M CA 1.379 56.627 55.300 -0.086 0.000 1.116 363 M CB -0.687 31.854 32.600 -0.098 0.000 1.348 363 M HN 0.235 nan 8.290 nan 0.000 0.407 364 N N 0.346 119.069 118.700 0.038 0.000 2.272 364 N HA -0.127 4.621 4.740 0.013 0.000 0.185 364 N C 1.869 177.433 175.510 0.089 0.000 1.014 364 N CA 1.894 54.996 53.050 0.086 0.000 0.870 364 N CB -0.412 38.152 38.487 0.129 0.000 0.975 364 N HN 0.447 nan 8.380 nan 0.000 0.433 365 S N -0.265 115.488 115.700 0.088 0.000 2.446 365 S HA -0.015 4.463 4.470 0.013 0.000 0.225 365 S C 2.062 176.711 174.600 0.081 0.000 1.016 365 S CA 0.721 58.978 58.200 0.096 0.000 0.943 365 S CB -0.446 62.827 63.200 0.122 0.000 0.786 365 S HN 0.157 nan 8.310 nan 0.000 0.508 366 V N -0.104 119.849 119.914 0.064 0.000 2.649 366 V HA 0.166 4.294 4.120 0.013 0.000 0.248 366 V C 2.031 178.188 176.094 0.106 0.000 1.054 366 V CA 0.803 63.149 62.300 0.076 0.000 1.073 366 V CB -0.858 31.004 31.823 0.065 0.000 0.699 366 V HN 0.367 nan 8.190 nan 0.000 0.463 367 L N 0.748 122.038 121.223 0.112 0.000 2.450 367 L HA 0.018 4.366 4.340 0.013 0.000 0.224 367 L C 2.591 179.568 176.870 0.178 0.000 1.149 367 L CA 1.458 56.410 54.840 0.187 0.000 0.816 367 L CB -1.401 40.752 42.059 0.158 0.000 0.932 367 L HN 0.440 nan 8.230 nan 0.000 0.449 368 E N -0.026 120.233 120.200 0.099 0.000 2.118 368 E HA -0.190 4.168 4.350 0.013 0.000 0.195 368 E C 1.116 177.716 176.600 -0.000 0.000 0.992 368 E CA 1.177 57.610 56.400 0.055 0.000 0.804 368 E CB -0.101 29.631 29.700 0.053 0.000 0.741 368 E HN 0.641 nan 8.360 nan 0.000 0.458 369 N N -0.812 117.852 118.700 -0.060 0.000 2.251 369 N HA 0.072 4.820 4.740 0.013 0.000 0.217 369 N C -0.539 174.786 175.510 -0.308 0.000 1.124 369 N CA -0.281 52.606 53.050 -0.273 0.000 0.843 369 N CB 0.327 38.444 38.487 -0.615 0.000 1.024 369 N HN -0.042 nan 8.380 nan 0.000 0.501 370 F N 1.699 121.504 119.950 -0.243 0.000 2.467 370 F HA 0.501 5.036 4.527 0.014 0.000 0.336 370 F C -0.136 175.623 175.800 -0.068 0.000 1.123 370 F CA -0.524 57.351 58.000 -0.208 0.000 0.964 370 F CB 1.160 40.068 39.000 -0.153 0.000 1.136 370 F HN -0.138 nan 8.300 nan 0.000 0.447 371 T N 4.096 118.162 114.554 -0.813 0.000 2.841 371 T HA 0.744 5.102 4.350 0.013 0.000 0.296 371 T C -1.071 173.300 174.700 -0.548 0.000 1.166 371 T CA -0.848 60.943 62.100 -0.514 0.000 1.007 371 T CB 1.844 70.309 68.868 -0.672 0.000 1.253 371 T HN 0.557 nan 8.240 nan 0.000 0.511 372 I N 1.188 121.764 120.570 0.009 0.000 2.569 372 I HA 0.490 4.668 4.170 0.013 0.000 0.290 372 I C -1.611 174.652 176.117 0.244 0.000 1.088 372 I CA -1.135 60.211 61.300 0.077 0.000 1.047 372 I CB 2.252 40.372 38.000 0.199 0.000 1.237 372 I HN 0.542 nan 8.210 nan 0.000 0.421 373 L N 7.413 128.734 121.223 0.164 0.000 2.319 373 L HA 0.509 4.857 4.340 0.013 0.000 0.281 373 L C -1.382 175.504 176.870 0.026 0.000 1.005 373 L CA -0.358 54.529 54.840 0.078 0.000 0.828 373 L CB 1.489 43.593 42.059 0.074 0.000 1.227 373 L HN 0.451 nan 8.230 nan 0.000 0.415 374 L N 7.133 128.353 121.223 -0.005 0.000 2.276 374 L HA 0.572 4.920 4.340 0.013 0.000 0.286 374 L C -1.374 175.469 176.870 -0.044 0.000 1.024 374 L CA -0.372 54.465 54.840 -0.004 0.000 0.826 374 L CB 1.584 43.640 42.059 -0.004 0.000 1.211 374 L HN 0.435 nan 8.230 nan 0.000 0.422 375 V N 6.000 125.884 119.914 -0.051 0.000 2.448 375 V HA 0.471 4.599 4.120 0.013 0.000 0.295 375 V C -0.174 175.850 176.094 -0.117 0.000 1.025 375 V CA -0.596 61.648 62.300 -0.093 0.000 0.859 375 V CB 2.304 34.085 31.823 -0.070 0.000 0.988 375 V HN 0.512 nan 8.190 nan 0.000 0.431 376 V N 4.315 124.126 119.914 -0.172 0.000 2.409 376 V HA 0.712 4.840 4.120 0.013 0.000 0.291 376 V C 0.155 176.114 176.094 -0.224 0.000 1.020 376 V CA -0.307 61.846 62.300 -0.245 0.000 0.848 376 V CB 1.927 33.515 31.823 -0.391 0.000 0.990 376 V HN 0.987 nan 8.190 nan 0.000 0.430 377 T N 1.510 115.942 114.554 -0.202 0.000 2.907 377 T HA 0.410 4.768 4.350 0.013 0.000 0.292 377 T C -0.403 174.196 174.700 -0.167 0.000 1.043 377 T CA -0.799 61.205 62.100 -0.159 0.000 1.003 377 T CB 1.862 70.665 68.868 -0.107 0.000 1.084 377 T HN 0.523 nan 8.240 nan 0.000 0.483 378 N N 1.805 120.425 118.700 -0.134 0.000 2.431 378 N HA 0.074 4.822 4.740 0.013 0.000 0.265 378 N C 1.126 176.583 175.510 -0.089 0.000 1.184 378 N CA -0.140 52.841 53.050 -0.116 0.000 0.943 378 N CB 0.795 39.232 38.487 -0.083 0.000 1.080 378 N HN 0.780 nan 8.380 nan 0.000 0.477 379 R N 2.970 123.414 120.500 -0.094 0.000 2.241 379 R HA -0.094 4.254 4.340 0.013 0.000 0.224 379 R C 0.084 176.360 176.300 -0.040 0.000 1.101 379 R CA 1.240 57.298 56.100 -0.070 0.000 0.995 379 R CB 0.331 30.583 30.300 -0.079 0.000 0.870 379 R HN 0.579 nan 8.270 nan 0.000 0.463 380 D N -1.048 119.331 120.400 -0.034 0.000 2.320 380 D HA -0.077 4.571 4.640 0.013 0.000 0.228 380 D C 1.798 178.087 176.300 -0.019 0.000 0.978 380 D CA 1.917 55.907 54.000 -0.018 0.000 0.905 380 D CB -0.415 40.379 40.800 -0.011 0.000 1.051 380 D HN 0.292 nan 8.370 nan 0.000 0.471 381 T N -1.328 113.212 114.554 -0.024 0.000 3.035 381 T HA -0.103 4.255 4.350 0.013 0.000 0.268 381 T C 0.940 175.626 174.700 -0.023 0.000 1.109 381 T CA 0.636 62.723 62.100 -0.021 0.000 1.119 381 T CB 0.112 68.967 68.868 -0.022 0.000 0.900 381 T HN -0.079 nan 8.240 nan 0.000 0.503 382 Q N 0.266 120.047 119.800 -0.032 0.000 2.416 382 Q HA -0.182 4.166 4.340 0.013 0.000 0.235 382 Q C 0.018 175.999 176.000 -0.031 0.000 0.773 382 Q CA 1.333 57.117 55.803 -0.032 0.000 1.286 382 Q CB -1.968 26.758 28.738 -0.020 0.000 1.556 382 Q HN 0.975 nan 8.270 nan 0.000 0.650 383 E N 0.811 120.990 120.200 -0.035 0.000 2.316 383 E HA 0.189 4.547 4.350 0.013 0.000 0.275 383 E C -0.649 175.920 176.600 -0.052 0.000 1.029 383 E CA 0.060 56.441 56.400 -0.032 0.000 0.871 383 E CB 0.671 30.353 29.700 -0.029 0.000 1.022 383 E HN 0.003 nan 8.360 nan 0.000 0.418 384 T N 5.835 120.364 114.554 -0.042 0.000 2.829 384 T HA 0.059 4.417 4.350 0.013 0.000 0.293 384 T C 1.138 175.767 174.700 -0.118 0.000 0.970 384 T CA 0.082 62.128 62.100 -0.090 0.000 1.168 384 T CB 0.335 69.151 68.868 -0.086 0.000 0.911 384 T HN 0.501 nan 8.240 nan 0.000 0.535 385 L N 3.199 124.332 121.223 -0.149 0.000 2.316 385 L HA 0.452 4.800 4.340 0.013 0.000 0.207 385 L C 0.615 177.402 176.870 -0.138 0.000 1.070 385 L CA 0.524 55.284 54.840 -0.134 0.000 0.820 385 L CB 0.146 42.106 42.059 -0.166 0.000 0.992 385 L HN 0.414 nan 8.230 nan 0.000 0.466 386 L N -0.467 120.641 121.223 -0.191 0.000 2.549 386 L HA 0.379 4.727 4.340 0.013 0.000 0.259 386 L C -2.007 174.718 176.870 -0.242 0.000 0.934 386 L CA -0.473 54.270 54.840 -0.162 0.000 0.865 386 L CB 2.850 44.863 42.059 -0.077 0.000 1.352 386 L HN -0.021 nan 8.230 nan 0.000 0.410 387 C N 5.665 124.785 119.300 -0.299 0.000 2.397 387 C HA 0.652 5.120 4.460 0.013 0.000 0.325 387 C C -0.491 174.446 174.990 -0.087 0.000 1.201 387 C CA -0.439 58.399 59.018 -0.300 0.000 1.377 387 C CB 1.221 28.557 27.740 -0.673 0.000 2.038 387 C HN 0.878 nan 8.230 nan 0.000 0.457 388 M N 5.838 125.401 119.600 -0.063 0.000 2.053 388 M HA 0.542 5.030 4.480 0.013 0.000 0.297 388 M C -0.007 176.247 176.300 -0.076 0.000 0.921 388 M CA -0.051 55.236 55.300 -0.023 0.000 0.918 388 M CB 1.260 33.827 32.600 -0.056 0.000 1.499 388 M HN 0.887 nan 8.290 nan 0.000 0.422 389 A N 3.833 126.578 122.820 -0.124 0.000 2.362 389 A HA 0.592 4.920 4.320 0.013 0.000 0.276 389 A C -0.786 176.809 177.584 0.019 0.000 1.153 389 A CA -0.364 51.517 52.037 -0.259 0.000 0.813 389 A CB 0.011 18.650 19.000 -0.602 0.000 1.081 389 A HN 0.903 nan 8.150 nan 0.000 0.507 390 C N 2.471 121.880 119.300 0.182 0.000 2.408 390 C HA 0.700 5.168 4.460 0.013 0.000 0.321 390 C C 0.080 174.996 174.990 -0.123 0.000 1.245 390 C CA -0.606 58.419 59.018 0.011 0.000 1.523 390 C CB 0.682 28.483 27.740 0.101 0.000 2.178 390 C HN 0.673 nan 8.230 nan 0.000 0.488 391 V N 2.709 122.389 119.914 -0.390 0.000 2.823 391 V HA 0.697 4.825 4.120 0.013 0.000 0.312 391 V C -0.969 174.790 176.094 -0.558 0.000 1.072 391 V CA -0.393 61.717 62.300 -0.317 0.000 0.937 391 V CB 1.889 33.619 31.823 -0.155 0.000 1.013 391 V HN 0.746 nan 8.190 nan 0.000 0.430 392 F N 1.488 121.517 119.950 0.131 0.000 2.556 392 F HA 0.663 5.197 4.527 0.012 0.000 0.314 392 F C 0.251 176.048 175.800 -0.005 0.000 1.106 392 F CA -0.584 57.480 58.000 0.106 0.000 0.911 392 F CB 1.874 41.004 39.000 0.217 0.000 1.190 392 F HN 0.392 nan 8.300 nan 0.000 0.448 393 E N 0.561 120.795 120.200 0.056 0.000 2.355 393 E HA 0.672 5.029 4.350 0.013 0.000 0.261 393 E C -1.423 175.287 176.600 0.184 0.000 0.943 393 E CA -1.202 55.242 56.400 0.074 0.000 0.806 393 E CB 2.896 32.591 29.700 -0.009 0.000 1.286 393 E HN 0.258 nan 8.360 nan 0.000 0.424 394 V N 1.358 121.397 119.914 0.209 0.000 2.465 394 V HA 0.134 4.262 4.120 0.013 0.000 0.279 394 V C 0.240 176.530 176.094 0.327 0.000 1.045 394 V CA -0.264 62.169 62.300 0.222 0.000 0.938 394 V CB 1.486 33.384 31.823 0.125 0.000 0.986 394 V HN 0.553 nan 8.190 nan 0.000 0.467 395 S N 3.455 119.356 115.700 0.334 0.000 2.564 395 S HA 0.155 4.633 4.470 0.013 0.000 0.278 395 S C 0.823 175.535 174.600 0.187 0.000 1.333 395 S CA -0.067 58.321 58.200 0.312 0.000 1.048 395 S CB -0.002 63.370 63.200 0.286 0.000 0.900 395 S HN 0.884 nan 8.310 nan 0.000 0.505 396 N N 1.903 120.681 118.700 0.130 0.000 2.170 396 N HA 0.127 4.875 4.740 0.013 0.000 0.222 396 N C -0.336 175.191 175.510 0.028 0.000 1.218 396 N CA -0.189 52.907 53.050 0.077 0.000 0.889 396 N CB 0.358 38.891 38.487 0.077 0.000 1.083 396 N HN 0.490 nan 8.380 nan 0.000 0.520 397 S N 0.378 116.091 115.700 0.021 0.000 2.565 397 S HA 0.086 4.564 4.470 0.013 0.000 0.276 397 S C 1.159 175.727 174.600 -0.054 0.000 1.326 397 S CA -0.327 57.860 58.200 -0.021 0.000 1.045 397 S CB 0.969 64.167 63.200 -0.003 0.000 0.918 397 S HN 0.223 nan 8.310 nan 0.000 0.505 398 E N 2.753 122.843 120.200 -0.183 0.000 2.033 398 E HA -0.220 4.138 4.350 0.013 0.000 0.199 398 E C 0.885 177.341 176.600 -0.240 0.000 1.011 398 E CA 1.918 58.142 56.400 -0.294 0.000 0.815 398 E CB -0.399 28.966 29.700 -0.560 0.000 0.755 398 E HN 0.893 nan 8.360 nan 0.000 0.451 399 H N 0.154 119.249 119.070 0.042 0.000 2.572 399 H HA 0.267 4.824 4.556 0.003 0.000 0.278 399 H C 0.907 176.286 175.328 0.086 0.000 1.050 399 H CA 0.015 56.096 56.048 0.056 0.000 1.168 399 H CB -0.078 29.711 29.762 0.044 0.000 1.316 399 H HN 0.369 nan 8.280 nan 0.000 0.610 400 G N 0.621 109.505 108.800 0.141 0.000 2.542 400 G HA2 -0.219 3.749 3.960 0.013 0.000 0.235 400 G HA3 -0.219 3.749 3.960 0.013 0.000 0.235 400 G C 0.095 175.103 174.900 0.180 0.000 1.286 400 G CA -0.603 44.594 45.100 0.160 0.000 0.904 400 G HN 0.709 nan 8.290 nan 0.000 0.577 401 A N -0.276 122.656 122.820 0.187 0.000 2.567 401 A HA 0.510 4.838 4.320 0.013 0.000 0.240 401 A C 0.495 178.176 177.584 0.163 0.000 1.053 401 A CA 2.240 54.387 52.037 0.183 0.000 0.755 401 A CB 0.547 19.595 19.000 0.080 0.000 0.978 401 A HN 1.231 nan 8.150 nan 0.000 0.507 402 Q N 0.061 120.048 119.800 0.311 0.000 2.668 402 Q HA 0.695 5.043 4.340 0.013 0.000 0.298 402 Q C -0.655 175.699 176.000 0.591 0.000 1.071 402 Q CA -0.422 55.557 55.803 0.293 0.000 0.789 402 Q CB 1.803 30.597 28.738 0.094 0.000 1.497 402 Q HN 1.026 nan 8.270 nan 0.000 0.460 403 H N -1.128 118.155 119.070 0.356 0.000 3.060 403 H HA 0.383 4.946 4.556 0.012 0.000 0.330 403 H C -1.493 173.913 175.328 0.130 0.000 1.305 403 H CA -0.674 55.548 56.048 0.291 0.000 1.209 403 H CB 0.795 30.536 29.762 -0.034 0.000 1.913 403 H HN 0.700 nan 8.280 nan 0.000 0.534 404 H N 2.185 121.324 119.070 0.115 0.000 2.572 404 H HA 0.472 5.036 4.556 0.014 0.000 0.359 404 H C -0.155 175.014 175.328 -0.266 0.000 1.134 404 H CA -0.745 55.231 56.048 -0.121 0.000 1.187 404 H CB 2.665 32.400 29.762 -0.044 0.000 1.597 404 H HN 0.406 nan 8.280 nan 0.000 0.524 405 I N 2.864 123.263 120.570 -0.285 0.000 2.493 405 I HA 0.284 4.462 4.170 0.013 0.000 0.298 405 I C -1.029 174.849 176.117 -0.399 0.000 0.998 405 I CA -0.729 60.443 61.300 -0.214 0.000 1.137 405 I CB 1.265 39.222 38.000 -0.072 0.000 1.310 405 I HN 0.375 nan 8.210 nan 0.000 0.445 406 Y N 3.155 123.545 120.300 0.151 0.000 2.477 406 Y HA 0.515 5.073 4.550 0.014 0.000 0.347 406 Y C -0.097 175.889 175.900 0.144 0.000 0.981 406 Y CA -0.957 57.217 58.100 0.123 0.000 1.033 406 Y CB 1.632 40.120 38.460 0.045 0.000 1.245 406 Y HN 0.369 nan 8.280 nan 0.000 0.455 407 R N 2.240 122.863 120.500 0.204 0.000 2.389 407 R HA 0.373 4.721 4.340 0.013 0.000 0.295 407 R C -1.025 175.256 176.300 -0.032 0.000 1.075 407 R CA -0.389 55.691 56.100 -0.035 0.000 1.005 407 R CB 0.490 30.766 30.300 -0.041 0.000 0.987 407 R HN 0.567 nan 8.270 nan 0.000 0.452 408 L N 4.950 126.108 121.223 -0.109 0.000 2.278 408 L HA 0.270 4.618 4.340 0.013 0.000 0.287 408 L C -0.016 176.808 176.870 -0.078 0.000 1.072 408 L CA -0.579 54.188 54.840 -0.122 0.000 0.819 408 L CB 0.951 42.918 42.059 -0.152 0.000 1.176 408 L HN 0.416 nan 8.230 nan 0.000 0.435 409 V N 1.060 120.907 119.914 -0.113 0.000 2.919 409 V HA 0.635 4.763 4.120 0.013 0.000 0.316 409 V C -0.498 175.527 176.094 -0.115 0.000 1.077 409 V CA -1.004 61.285 62.300 -0.018 0.000 0.977 409 V CB 2.145 33.963 31.823 -0.008 0.000 1.039 409 V HN 0.698 nan 8.190 nan 0.000 0.441 410 K N 0.403 120.822 120.400 0.031 0.000 2.295 410 K HA 0.716 5.044 4.320 0.013 0.000 0.239 410 K C -1.543 175.069 176.600 0.019 0.000 0.991 410 K CA -0.509 55.771 56.287 -0.011 0.000 0.845 410 K CB 2.078 34.647 32.500 0.115 0.000 1.197 410 K HN 1.042 nan 8.250 nan 0.000 0.441 411 D N 0.000 120.401 120.400 0.002 0.000 6.856 411 D HA 0.000 4.648 4.640 0.013 0.000 0.175 411 D CA 0.000 54.002 54.000 0.003 0.000 0.868 411 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 411 D HN 0.000 nan 8.370 nan 0.000 0.683