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 1b55_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIPR RXXXXXXMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 3 A N -0.344 122.490 122.820 0.022 0.000 2.304 3 A HA 0.612 4.934 4.320 0.004 0.000 0.271 3 A C -0.267 177.341 177.584 0.039 0.000 1.091 3 A CA -0.092 51.961 52.037 0.026 0.000 0.812 3 A CB 0.347 19.361 19.000 0.023 0.000 1.056 3 A HN 1.477 nan 8.150 nan 0.000 0.489 4 V N 2.494 122.431 119.914 0.038 0.000 2.407 4 V HA 0.161 4.283 4.120 0.004 0.000 0.278 4 V C 0.796 176.904 176.094 0.023 0.000 1.037 4 V CA 0.104 62.436 62.300 0.053 0.000 0.900 4 V CB 1.019 32.886 31.823 0.074 0.000 0.983 4 V HN 0.818 nan 8.190 nan 0.000 0.459 5 I N 4.748 125.318 120.570 0.001 0.000 2.585 5 I HA 0.153 4.325 4.170 0.004 0.000 0.254 5 I C 0.389 176.432 176.117 -0.124 0.000 1.129 5 I CA 1.196 62.461 61.300 -0.059 0.000 1.455 5 I CB 0.132 38.086 38.000 -0.078 0.000 1.111 5 I HN 0.366 nan 8.210 nan 0.000 0.433 6 L N -0.389 120.757 121.223 -0.127 0.000 2.622 6 L HA 0.471 4.814 4.340 0.004 0.000 0.258 6 L C -1.115 175.859 176.870 0.174 0.000 0.996 6 L CA -0.611 54.130 54.840 -0.165 0.000 0.858 6 L CB 2.859 44.390 42.059 -0.880 0.000 1.449 6 L HN -0.033 nan 8.230 nan 0.000 0.411 7 E N 1.250 121.677 120.200 0.378 0.000 2.307 7 E HA 0.659 5.011 4.350 0.004 0.000 0.280 7 E C -1.966 174.863 176.600 0.383 0.000 0.900 7 E CA -0.225 56.449 56.400 0.457 0.000 0.790 7 E CB 2.142 31.993 29.700 0.252 0.000 1.261 7 E HN 0.595 nan 8.360 nan 0.000 0.405 8 S N 2.776 118.620 115.700 0.239 0.000 2.656 8 S HA 0.568 5.040 4.470 0.004 0.000 0.273 8 S C -1.064 173.304 174.600 -0.387 0.000 1.168 8 S CA -0.676 57.414 58.200 -0.183 0.000 0.817 8 S CB 1.056 63.919 63.200 -0.563 0.000 1.146 8 S HN 0.505 nan 8.310 nan 0.000 0.475 9 I N 1.851 122.149 120.570 -0.454 0.000 2.378 9 I HA 0.571 4.744 4.170 0.004 0.000 0.291 9 I C -1.393 174.562 176.117 -0.269 0.000 0.992 9 I CA -0.086 61.075 61.300 -0.232 0.000 1.154 9 I CB 0.802 38.747 38.000 -0.091 0.000 1.315 9 I HN 0.438 nan 8.210 nan 0.000 0.448 10 F N 5.595 125.569 119.950 0.041 0.000 2.664 10 F HA 0.607 5.136 4.527 0.004 0.000 0.329 10 F C -0.680 174.837 175.800 -0.472 0.000 1.090 10 F CA -1.013 56.843 58.000 -0.239 0.000 0.978 10 F CB 1.296 40.057 39.000 -0.398 0.000 1.378 10 F HN 0.088 nan 8.300 nan 0.000 0.495 11 L N 2.373 123.345 121.223 -0.419 0.000 2.316 11 L HA 0.504 4.846 4.340 0.004 0.000 0.280 11 L C -0.636 176.308 176.870 0.125 0.000 1.006 11 L CA -0.400 54.236 54.840 -0.339 0.000 0.836 11 L CB 0.616 42.274 42.059 -0.668 0.000 1.221 11 L HN 0.641 nan 8.230 nan 0.000 0.418 12 K N 4.279 124.772 120.400 0.155 0.000 2.123 12 K HA 0.626 4.948 4.320 0.004 0.000 0.259 12 K C -0.570 176.075 176.600 0.075 0.000 0.960 12 K CA -0.780 55.602 56.287 0.158 0.000 0.872 12 K CB 1.635 34.193 32.500 0.096 0.000 1.079 12 K HN 0.586 nan 8.250 nan 0.000 0.440 13 R N 1.308 121.828 120.500 0.033 0.000 2.536 13 R HA 0.180 4.523 4.340 0.004 0.000 0.279 13 R C -0.607 175.539 176.300 -0.256 0.000 1.001 13 R CA -0.582 55.285 56.100 -0.389 0.000 1.027 13 R CB 1.591 31.596 30.300 -0.491 0.000 1.096 13 R HN 0.833 nan 8.270 nan 0.000 0.502 14 S N 1.290 116.786 115.700 -0.340 0.000 2.537 14 S HA -0.025 4.447 4.470 0.004 0.000 0.286 14 S C 0.939 175.468 174.600 -0.119 0.000 1.299 14 S CA 0.052 58.143 58.200 -0.181 0.000 1.067 14 S CB 0.940 64.040 63.200 -0.166 0.000 0.864 14 S HN 0.700 nan 8.310 nan 0.000 0.494 15 Q N 2.431 122.187 119.800 -0.074 0.000 2.369 15 Q HA -0.013 4.329 4.340 0.004 0.000 0.206 15 Q C 0.383 176.310 176.000 -0.121 0.000 0.963 15 Q CA 0.436 56.193 55.803 -0.076 0.000 0.894 15 Q CB -0.073 28.657 28.738 -0.013 0.000 0.965 15 Q HN 0.856 nan 8.270 nan 0.000 0.475 16 Q N -0.417 119.324 119.800 -0.099 0.000 2.453 16 Q HA -0.277 4.065 4.340 0.004 0.000 0.294 16 Q C 0.470 176.399 176.000 -0.118 0.000 1.295 16 Q CA 0.354 56.092 55.803 -0.108 0.000 0.853 16 Q CB -0.481 28.174 28.738 -0.138 0.000 1.193 16 Q HN 0.153 nan 8.270 nan 0.000 0.461 17 K N 0.560 120.910 120.400 -0.083 0.000 2.097 17 K HA -0.074 4.248 4.320 0.004 0.000 0.206 17 K C 0.140 176.702 176.600 -0.063 0.000 1.049 17 K CA 1.341 57.583 56.287 -0.074 0.000 0.933 17 K CB 0.211 32.691 32.500 -0.034 0.000 0.717 17 K HN 0.239 nan 8.250 nan 0.000 0.442 18 K N 0.941 121.312 120.400 -0.048 0.000 2.172 18 K HA 0.134 4.456 4.320 0.004 0.000 0.276 18 K C 0.428 177.004 176.600 -0.040 0.000 1.013 18 K CA -0.411 55.853 56.287 -0.039 0.000 0.913 18 K CB 1.304 33.789 32.500 -0.026 0.000 1.055 18 K HN -0.070 nan 8.250 nan 0.000 0.461 19 K N 0.532 120.913 120.400 -0.032 0.000 2.077 19 K HA -0.221 4.102 4.320 0.004 0.000 0.213 19 K C 1.649 178.239 176.600 -0.018 0.000 1.051 19 K CA 1.812 58.085 56.287 -0.024 0.000 0.929 19 K CB -0.405 32.086 32.500 -0.016 0.000 0.715 19 K HN 0.481 nan 8.250 nan 0.000 0.451 20 T N 1.088 115.632 114.554 -0.016 0.000 3.160 20 T HA 0.026 4.378 4.350 0.004 0.000 0.257 20 T C 0.207 174.898 174.700 -0.015 0.000 1.147 20 T CA 0.061 62.153 62.100 -0.012 0.000 1.064 20 T CB -0.061 68.801 68.868 -0.010 0.000 0.949 20 T HN 0.120 nan 8.240 nan 0.000 0.526 21 S N 3.256 118.943 115.700 -0.022 0.000 2.545 21 S HA 0.375 4.847 4.470 0.004 0.000 0.275 21 S C -2.266 172.316 174.600 -0.030 0.000 1.299 21 S CA -1.089 57.094 58.200 -0.028 0.000 1.048 21 S CB 1.157 64.334 63.200 -0.038 0.000 0.938 21 S HN 0.322 nan 8.310 nan 0.000 0.496 22 P HA 0.234 nan 4.420 nan 0.000 0.276 22 P C -0.917 176.349 177.300 -0.057 0.000 1.244 22 P CA -0.727 62.355 63.100 -0.030 0.000 0.801 22 P CB 0.515 32.201 31.700 -0.023 0.000 1.006 23 L N 3.560 124.752 121.223 -0.053 0.000 2.268 23 L HA 0.341 4.684 4.340 0.004 0.000 0.289 23 L C -0.084 176.695 176.870 -0.152 0.000 1.064 23 L CA 0.244 55.020 54.840 -0.106 0.000 0.824 23 L CB -1.209 40.822 42.059 -0.048 0.000 1.202 23 L HN 0.491 nan 8.230 nan 0.000 0.433 24 N N 2.883 121.415 118.700 -0.281 0.000 2.732 24 N HA 0.511 5.253 4.740 0.004 0.000 0.259 24 N C -1.466 173.748 175.510 -0.493 0.000 1.402 24 N CA -0.683 52.227 53.050 -0.234 0.000 0.829 24 N CB 0.755 39.218 38.487 -0.041 0.000 1.495 24 N HN 0.052 nan 8.380 nan 0.000 0.511 25 F N -0.502 119.399 119.950 -0.081 0.000 2.492 25 F HA 0.621 5.151 4.527 0.004 0.000 0.327 25 F C 0.342 176.094 175.800 -0.079 0.000 1.079 25 F CA -0.597 57.344 58.000 -0.100 0.000 0.967 25 F CB 1.682 40.571 39.000 -0.184 0.000 1.169 25 F HN 0.088 nan 8.300 nan 0.000 0.472 26 K N 1.605 122.049 120.400 0.074 0.000 2.422 26 K HA 0.364 4.686 4.320 0.004 0.000 0.251 26 K C -0.970 175.634 176.600 0.006 0.000 0.933 26 K CA -0.936 55.372 56.287 0.035 0.000 0.798 26 K CB 2.893 35.404 32.500 0.018 0.000 1.238 26 K HN 0.587 nan 8.250 nan 0.000 0.428 27 K N 2.638 123.040 120.400 0.002 0.000 2.297 27 K HA 0.265 4.587 4.320 0.004 0.000 0.286 27 K C -0.132 176.500 176.600 0.053 0.000 1.053 27 K CA -0.323 55.945 56.287 -0.032 0.000 0.940 27 K CB 0.711 33.218 32.500 0.012 0.000 1.019 27 K HN 0.262 nan 8.250 nan 0.000 0.475 28 R N 2.295 122.844 120.500 0.081 0.000 2.725 28 R HA 0.316 4.658 4.340 0.004 0.000 0.277 28 R C -1.238 175.145 176.300 0.139 0.000 0.987 28 R CA -1.226 54.927 56.100 0.088 0.000 0.901 28 R CB 1.214 31.464 30.300 -0.084 0.000 1.207 28 R HN 0.374 nan 8.270 nan 0.000 0.463 29 L N 2.559 123.878 121.223 0.160 0.000 2.278 29 L HA 0.422 4.765 4.340 0.004 0.000 0.287 29 L C -1.136 175.875 176.870 0.236 0.000 1.072 29 L CA 0.051 55.002 54.840 0.186 0.000 0.819 29 L CB -0.043 42.178 42.059 0.269 0.000 1.176 29 L HN 0.346 nan 8.230 nan 0.000 0.435 30 F N 5.560 125.632 119.950 0.204 0.000 2.394 30 F HA 0.510 5.039 4.527 0.003 0.000 0.340 30 F C 0.194 176.269 175.800 0.460 0.000 1.105 30 F CA -0.260 57.929 58.000 0.315 0.000 1.124 30 F CB 1.079 40.194 39.000 0.191 0.000 1.145 30 F HN 0.307 nan 8.300 nan 0.000 0.505 31 L N 3.460 125.067 121.223 0.640 0.000 2.286 31 L HA 0.679 5.021 4.340 0.004 0.000 0.265 31 L C -1.402 175.811 176.870 0.572 0.000 1.012 31 L CA -1.381 53.807 54.840 0.580 0.000 0.818 31 L CB 2.348 44.672 42.059 0.442 0.000 1.337 31 L HN 0.433 nan 8.230 nan 0.000 0.438 32 L N 1.045 122.490 121.223 0.371 0.000 2.580 32 L HA 0.457 4.800 4.340 0.004 0.000 0.266 32 L C -0.328 176.626 176.870 0.140 0.000 0.955 32 L CA 0.115 55.104 54.840 0.248 0.000 0.886 32 L CB 1.843 43.984 42.059 0.138 0.000 1.263 32 L HN 0.723 nan 8.230 nan 0.000 0.406 33 T N 0.542 115.189 114.554 0.155 0.000 2.948 33 T HA 0.440 4.793 4.350 0.004 0.000 0.285 33 T C 1.415 176.202 174.700 0.146 0.000 1.019 33 T CA -0.150 62.030 62.100 0.133 0.000 1.013 33 T CB 1.351 70.304 68.868 0.143 0.000 1.117 33 T HN 0.869 nan 8.240 nan 0.000 0.533 34 V N -1.268 118.737 119.914 0.152 0.000 2.828 34 V HA -0.165 3.957 4.120 0.004 0.000 0.260 34 V C 2.049 178.213 176.094 0.117 0.000 1.101 34 V CA 1.424 63.800 62.300 0.126 0.000 1.123 34 V CB -1.575 30.329 31.823 0.135 0.000 0.704 34 V HN 0.904 nan 8.190 nan 0.000 0.493 35 H N 1.717 120.816 119.070 0.048 0.000 2.306 35 H HA 0.239 4.797 4.556 0.004 0.000 0.307 35 H C 0.650 176.006 175.328 0.046 0.000 1.061 35 H CA 1.339 57.413 56.048 0.043 0.000 1.359 35 H CB 0.434 30.219 29.762 0.039 0.000 1.407 35 H HN 0.549 nan 8.280 nan 0.000 0.517 36 K N 0.273 120.793 120.400 0.200 0.000 2.469 36 K HA 0.459 4.781 4.320 0.004 0.000 0.268 36 K C -1.615 175.083 176.600 0.162 0.000 1.027 36 K CA -0.999 55.366 56.287 0.131 0.000 0.893 36 K CB 2.218 34.772 32.500 0.090 0.000 1.460 36 K HN -0.105 nan 8.250 nan 0.000 0.449 37 L N 1.081 122.397 121.223 0.154 0.000 2.343 37 L HA 0.457 4.800 4.340 0.004 0.000 0.278 37 L C -1.447 175.540 176.870 0.196 0.000 0.996 37 L CA 0.221 55.221 54.840 0.266 0.000 0.831 37 L CB 1.677 43.919 42.059 0.306 0.000 1.232 37 L HN 0.818 nan 8.230 nan 0.000 0.413 38 S N 3.404 119.222 115.700 0.197 0.000 2.569 38 S HA 0.809 5.282 4.470 0.004 0.000 0.280 38 S C -1.197 173.284 174.600 -0.199 0.000 1.111 38 S CA -0.691 57.436 58.200 -0.122 0.000 0.887 38 S CB 1.520 64.614 63.200 -0.176 0.000 1.095 38 S HN 0.587 nan 8.310 nan 0.000 0.476 39 Y N -1.260 118.659 120.300 -0.634 0.000 2.492 39 Y HA 0.841 5.393 4.550 0.003 0.000 0.346 39 Y C -1.836 173.611 175.900 -0.755 0.000 0.997 39 Y CA -1.508 56.114 58.100 -0.797 0.000 1.025 39 Y CB 0.701 38.351 38.460 -1.349 0.000 1.263 39 Y HN 0.666 nan 8.280 nan 0.000 0.454 40 Y N 0.350 120.615 120.300 -0.058 0.000 2.570 40 Y HA 0.382 4.935 4.550 0.004 0.000 0.345 40 Y C 0.135 176.077 175.900 0.070 0.000 1.014 40 Y CA -1.462 56.633 58.100 -0.008 0.000 1.063 40 Y CB 1.889 40.369 38.460 0.034 0.000 1.272 40 Y HN 0.716 nan 8.280 nan 0.000 0.477 41 E N 0.756 121.096 120.200 0.233 0.000 2.415 41 E HA -0.019 4.333 4.350 0.004 0.000 0.262 41 E C -1.610 175.160 176.600 0.282 0.000 1.038 41 E CA -0.059 56.461 56.400 0.200 0.000 0.921 41 E CB 0.547 30.323 29.700 0.127 0.000 0.950 41 E HN 0.515 nan 8.360 nan 0.000 0.438 42 Y N 2.820 123.189 120.300 0.116 0.000 2.331 42 Y HA 0.149 4.701 4.550 0.004 0.000 0.338 42 Y C -0.584 175.392 175.900 0.126 0.000 0.992 42 Y CA -1.162 57.012 58.100 0.125 0.000 1.121 42 Y CB 1.231 39.774 38.460 0.139 0.000 1.184 42 Y HN 0.360 nan 8.280 nan 0.000 0.469 43 D N 6.216 126.229 120.400 -0.644 0.000 2.500 43 D HA -0.013 4.629 4.640 0.004 0.000 0.219 43 D C 0.662 176.576 176.300 -0.644 0.000 1.137 43 D CA -0.063 53.669 54.000 -0.448 0.000 0.946 43 D CB -0.419 40.198 40.800 -0.306 0.000 1.022 43 D HN 0.648 nan 8.370 nan 0.000 0.518 44 F N 3.356 123.000 119.950 -0.511 0.000 2.146 44 F HA -0.140 4.389 4.527 0.004 0.000 0.298 44 F C 1.796 177.537 175.800 -0.099 0.000 1.096 44 F CA 1.024 58.897 58.000 -0.212 0.000 1.275 44 F CB 0.343 39.427 39.000 0.139 0.000 1.008 44 F HN 0.166 nan 8.300 nan 0.000 0.480 45 E N 1.098 121.436 120.200 0.230 0.000 2.026 45 E HA -0.281 4.071 4.350 0.004 0.000 0.206 45 E C 2.227 178.740 176.600 -0.143 0.000 1.028 45 E CA 1.983 58.400 56.400 0.028 0.000 0.845 45 E CB -0.687 29.064 29.700 0.085 0.000 0.772 45 E HN 0.492 nan 8.360 nan 0.000 0.462 46 R N -0.545 119.890 120.500 -0.109 0.000 2.285 46 R HA -0.019 4.323 4.340 0.004 0.000 0.213 46 R C 1.140 177.349 176.300 -0.151 0.000 1.068 46 R CA 0.620 56.649 56.100 -0.117 0.000 1.004 46 R CB -0.164 30.079 30.300 -0.095 0.000 0.873 46 R HN 0.371 nan 8.270 nan 0.000 0.467 47 G N 2.096 110.767 108.800 -0.216 0.000 2.256 47 G HA2 -0.309 3.653 3.960 0.004 0.000 0.272 47 G HA3 -0.309 3.653 3.960 0.004 0.000 0.272 47 G C -0.295 174.533 174.900 -0.120 0.000 1.076 47 G CA 0.512 45.516 45.100 -0.160 0.000 0.882 47 G HN 0.453 nan 8.290 nan 0.000 0.497 48 R N -1.640 118.707 120.500 -0.256 0.000 2.781 48 R HA 0.713 5.055 4.340 0.004 0.000 0.269 48 R C 0.218 176.444 176.300 -0.124 0.000 1.025 48 R CA -1.029 55.003 56.100 -0.113 0.000 0.914 48 R CB 1.057 31.304 30.300 -0.089 0.000 1.236 48 R HN 0.389 nan 8.270 nan 0.000 0.465 49 R N 0.500 120.995 120.500 -0.009 0.000 2.643 49 R HA 0.363 4.705 4.340 0.004 0.000 0.270 49 R C -0.239 176.028 176.300 -0.055 0.000 1.061 49 R CA 0.362 56.466 56.100 0.007 0.000 1.107 49 R CB 0.737 30.947 30.300 -0.150 0.000 0.999 49 R HN 0.752 nan 8.270 nan 0.000 0.460 50 G N 1.169 109.993 108.800 0.040 0.000 3.019 50 G HA2 0.219 4.181 3.960 0.004 0.000 0.152 50 G HA3 0.219 4.181 3.960 0.004 0.000 0.152 50 G C -0.955 174.013 174.900 0.115 0.000 1.320 50 G CA -0.836 44.289 45.100 0.043 0.000 1.013 50 G HN 0.712 nan 8.290 nan 0.000 0.593 51 S N -0.119 115.654 115.700 0.122 0.000 2.533 51 S HA 0.246 4.718 4.470 0.004 0.000 0.282 51 S C 0.121 174.846 174.600 0.208 0.000 1.304 51 S CA -0.385 57.896 58.200 0.134 0.000 1.063 51 S CB 1.296 64.535 63.200 0.065 0.000 0.881 51 S HN 0.618 nan 8.310 nan 0.000 0.493 52 K N 1.319 121.847 120.400 0.214 0.000 2.382 52 K HA 0.117 4.439 4.320 0.004 0.000 0.275 52 K C 0.304 176.769 176.600 -0.225 0.000 1.009 52 K CA -0.193 56.038 56.287 -0.093 0.000 0.970 52 K CB 0.330 32.740 32.500 -0.151 0.000 0.934 52 K HN 0.409 nan 8.250 nan 0.000 0.479 53 K N 1.535 121.663 120.400 -0.453 0.000 2.477 53 K HA 0.245 4.567 4.320 0.004 0.000 0.208 53 K C -0.382 175.846 176.600 -0.620 0.000 1.117 53 K CA 0.103 56.188 56.287 -0.336 0.000 1.039 53 K CB 1.514 33.965 32.500 -0.083 0.000 0.937 53 K HN 0.870 nan 8.250 nan 0.000 0.570 54 G N 0.484 108.667 108.800 -1.028 0.000 2.358 54 G HA2 0.251 4.213 3.960 0.004 0.000 0.303 54 G HA3 0.251 4.213 3.960 0.004 0.000 0.303 54 G C -1.288 173.058 174.900 -0.923 0.000 1.537 54 G CA -0.510 44.029 45.100 -0.936 0.000 0.928 54 G HN 0.014 nan 8.290 nan 0.000 0.656 55 S N -0.954 114.491 115.700 -0.425 0.000 2.651 55 S HA 0.867 5.339 4.470 0.004 0.000 0.279 55 S C -0.984 173.520 174.600 -0.160 0.000 1.148 55 S CA -0.971 57.081 58.200 -0.248 0.000 0.837 55 S CB 2.221 65.312 63.200 -0.181 0.000 1.138 55 S HN 0.925 nan 8.310 nan 0.000 0.478 56 I N 1.226 121.715 120.570 -0.134 0.000 2.534 56 I HA 0.309 4.481 4.170 0.004 0.000 0.288 56 I C -1.347 174.693 176.117 -0.128 0.000 1.077 56 I CA -0.644 60.496 61.300 -0.266 0.000 1.051 56 I CB 2.026 39.779 38.000 -0.410 0.000 1.234 56 I HN 0.584 nan 8.210 nan 0.000 0.425 57 D N 5.248 125.587 120.400 -0.102 0.000 2.417 57 D HA 0.041 4.683 4.640 0.004 0.000 0.250 57 D C 1.225 177.515 176.300 -0.017 0.000 1.166 57 D CA 0.026 54.011 54.000 -0.026 0.000 0.881 57 D CB 2.089 42.885 40.800 -0.007 0.000 1.164 57 D HN 0.183 nan 8.370 nan 0.000 0.467 58 V N 2.844 122.764 119.914 0.009 0.000 2.944 58 V HA -0.251 3.871 4.120 0.004 0.000 0.265 58 V C 1.967 178.069 176.094 0.013 0.000 1.125 58 V CA 1.962 64.275 62.300 0.022 0.000 1.145 58 V CB -0.717 31.125 31.823 0.032 0.000 0.725 58 V HN 0.627 nan 8.190 nan 0.000 0.510 59 E N -0.552 119.649 120.200 0.001 0.000 2.340 59 E HA -0.007 4.345 4.350 0.004 0.000 0.198 59 E C 1.741 178.360 176.600 0.030 0.000 0.961 59 E CA -0.059 56.346 56.400 0.009 0.000 0.905 59 E CB -0.173 29.521 29.700 -0.010 0.000 0.884 59 E HN 0.437 nan 8.360 nan 0.000 0.491 60 K N 1.083 121.507 120.400 0.039 0.000 2.555 60 K HA 0.123 4.446 4.320 0.004 0.000 0.193 60 K C 0.180 176.852 176.600 0.120 0.000 1.032 60 K CA 0.268 56.603 56.287 0.079 0.000 1.004 60 K CB -0.043 32.519 32.500 0.103 0.000 0.804 60 K HN 0.242 nan 8.250 nan 0.000 0.496 61 I N 2.343 122.966 120.570 0.088 0.000 2.347 61 I HA -0.057 4.115 4.170 0.004 0.000 0.294 61 I C 1.647 177.813 176.117 0.082 0.000 1.090 61 I CA -0.111 61.254 61.300 0.109 0.000 1.314 61 I CB 1.146 39.194 38.000 0.081 0.000 1.423 61 I HN 0.154 nan 8.210 nan 0.000 0.503 62 T N 1.459 116.070 114.554 0.095 0.000 3.023 62 T HA 0.005 4.357 4.350 0.004 0.000 0.266 62 T C 0.500 175.217 174.700 0.029 0.000 1.093 62 T CA -0.033 62.098 62.100 0.052 0.000 1.129 62 T CB 0.083 68.984 68.868 0.054 0.000 0.899 62 T HN 0.609 nan 8.240 nan 0.000 0.491 63 C N -0.015 119.314 119.300 0.048 0.000 3.289 63 C HA 0.653 5.115 4.460 0.004 0.000 0.354 63 C C -2.038 172.987 174.990 0.058 0.000 1.201 63 C CA -0.619 58.413 59.018 0.022 0.000 1.199 63 C CB 1.185 28.940 27.740 0.025 0.000 1.511 63 C HN 0.326 nan 8.230 nan 0.000 0.506 64 V N 5.329 125.255 119.914 0.019 0.000 2.711 64 V HA 0.765 4.887 4.120 0.004 0.000 0.304 64 V C -0.764 175.330 176.094 0.000 0.000 1.097 64 V CA -0.252 62.089 62.300 0.069 0.000 0.906 64 V CB 1.841 33.714 31.823 0.084 0.000 1.015 64 V HN 0.925 nan 8.190 nan 0.000 0.427 65 E N 0.963 121.208 120.200 0.075 0.000 2.442 65 E HA 0.379 4.731 4.350 0.004 0.000 0.278 65 E C -0.651 176.035 176.600 0.142 0.000 1.082 65 E CA -0.707 55.697 56.400 0.005 0.000 0.861 65 E CB 1.913 31.521 29.700 -0.153 0.000 1.462 65 E HN 0.754 nan 8.360 nan 0.000 0.458 66 T N -1.677 112.939 114.554 0.104 0.000 2.766 66 T HA 0.499 4.851 4.350 0.004 0.000 0.295 66 T C 0.463 175.260 174.700 0.162 0.000 1.024 66 T CA -0.523 61.660 62.100 0.138 0.000 1.018 66 T CB 0.470 69.396 68.868 0.097 0.000 1.002 66 T HN 0.195 nan 8.240 nan 0.000 0.532 67 V N 0.338 120.278 119.914 0.042 0.000 2.962 67 V HA 0.441 4.563 4.120 0.004 0.000 0.313 67 V C 0.077 176.084 176.094 -0.146 0.000 1.099 67 V CA -1.209 60.996 62.300 -0.159 0.000 0.971 67 V CB 2.147 33.598 31.823 -0.620 0.000 1.028 67 V HN 0.889 nan 8.190 nan 0.000 0.430 68 V N 5.543 125.354 119.914 -0.173 0.000 2.508 68 V HA 0.226 4.348 4.120 0.004 0.000 0.281 68 V C -1.843 174.276 176.094 0.041 0.000 1.041 68 V CA -1.128 61.149 62.300 -0.037 0.000 1.016 68 V CB 1.468 33.277 31.823 -0.022 0.000 0.984 68 V HN 0.821 nan 8.190 nan 0.000 0.478 69 P HA 0.101 nan 4.420 nan 0.000 0.269 69 P C -0.212 177.240 177.300 0.252 0.000 1.209 69 P CA -0.273 62.976 63.100 0.248 0.000 0.776 69 P CB 0.436 32.230 31.700 0.157 0.000 0.876 70 E N 2.798 123.186 120.200 0.314 0.000 2.408 70 E HA -0.009 4.343 4.350 0.004 0.000 0.259 70 E C 0.221 176.872 176.600 0.084 0.000 1.110 70 E CA -0.136 56.370 56.400 0.178 0.000 0.929 70 E CB 0.770 30.501 29.700 0.052 0.000 0.971 70 E HN 0.359 nan 8.360 nan 0.000 0.438 71 K N 0.758 121.189 120.400 0.052 0.000 2.155 71 K HA 0.001 4.323 4.320 0.004 0.000 0.203 71 K C 0.116 176.717 176.600 0.002 0.000 1.052 71 K CA 0.813 57.116 56.287 0.027 0.000 0.948 71 K CB 0.112 32.624 32.500 0.021 0.000 0.728 71 K HN 0.409 nan 8.250 nan 0.000 0.448 72 N N 1.112 119.802 118.700 -0.017 0.000 2.726 72 N HA 0.171 4.913 4.740 0.004 0.000 0.253 72 N C -2.803 172.667 175.510 -0.067 0.000 1.530 72 N CA -0.864 52.163 53.050 -0.037 0.000 0.772 72 N CB 1.428 39.894 38.487 -0.035 0.000 1.220 72 N HN 0.079 nan 8.380 nan 0.000 0.508 73 P HA 0.306 nan 4.420 nan 0.000 0.279 73 P C -2.629 174.586 177.300 -0.142 0.000 1.239 73 P CA -0.910 62.106 63.100 -0.140 0.000 0.789 73 P CB 0.893 32.513 31.700 -0.133 0.000 0.933 74 P HA 0.136 nan 4.420 nan 0.000 0.274 74 P C -1.800 175.403 177.300 -0.161 0.000 1.246 74 P CA -1.621 61.385 63.100 -0.158 0.000 0.795 74 P CB -0.248 31.341 31.700 -0.186 0.000 1.006 75 P HA -0.206 nan 4.420 nan 0.000 0.218 75 P C 1.198 178.429 177.300 -0.115 0.000 1.146 75 P CA 1.731 64.769 63.100 -0.103 0.000 0.820 75 P CB -0.245 31.408 31.700 -0.078 0.000 0.778 76 E N 0.898 121.015 120.200 -0.138 0.000 2.409 76 E HA -0.142 4.210 4.350 0.004 0.000 0.198 76 E C 0.898 177.426 176.600 -0.120 0.000 1.024 76 E CA 0.508 56.841 56.400 -0.111 0.000 0.861 76 E CB -0.371 29.262 29.700 -0.112 0.000 0.788 76 E HN 0.327 nan 8.360 nan 0.000 0.521 77 R N 0.772 121.156 120.500 -0.193 0.000 2.711 77 R HA 0.308 4.651 4.340 0.004 0.000 0.350 77 R C -0.528 175.676 176.300 -0.160 0.000 1.146 77 R CA -0.225 55.761 56.100 -0.189 0.000 1.190 77 R CB 0.454 30.543 30.300 -0.352 0.000 1.312 77 R HN 0.065 nan 8.270 nan 0.000 0.635 78 Q N 1.178 120.897 119.800 -0.135 0.000 2.297 78 Q HA 0.496 4.838 4.340 0.004 0.000 0.268 78 Q C -0.559 175.375 176.000 -0.111 0.000 1.045 78 Q CA -1.195 54.541 55.803 -0.111 0.000 0.861 78 Q CB 2.314 30.999 28.738 -0.088 0.000 1.344 78 Q HN 0.270 nan 8.270 nan 0.000 0.452 79 I N -0.245 120.272 120.570 -0.088 0.000 2.342 79 I HA 0.388 4.560 4.170 0.004 0.000 0.291 79 I C -2.093 174.010 176.117 -0.023 0.000 1.010 79 I CA -1.736 59.532 61.300 -0.055 0.000 1.308 79 I CB -0.045 37.946 38.000 -0.016 0.000 1.400 79 I HN 0.399 nan 8.210 nan 0.000 0.488 80 P HA 0.228 nan 4.420 nan 0.000 0.296 80 P C 0.230 177.532 177.300 0.005 0.000 1.295 80 P CA -0.285 62.810 63.100 -0.008 0.000 0.754 80 P CB 0.884 32.581 31.700 -0.006 0.000 1.311 81 R N -1.250 119.252 120.500 0.003 0.000 2.102 81 R HA 0.249 4.591 4.340 0.004 0.000 0.208 81 R C 0.615 176.922 176.300 0.012 0.000 1.131 81 R CA 0.500 56.605 56.100 0.008 0.000 1.054 81 R CB 0.429 30.731 30.300 0.002 0.000 0.954 81 R HN 0.415 nan 8.270 nan 0.000 0.465 90 E N 2.656 122.860 120.200 0.007 0.000 2.079 90 E HA -0.051 4.301 4.350 0.004 0.000 0.191 90 E C 1.601 178.203 176.600 0.004 0.000 0.961 90 E CA 0.975 57.377 56.400 0.002 0.000 0.823 90 E CB 0.037 29.741 29.700 0.008 0.000 0.789 90 E HN 0.802 nan 8.360 nan 0.000 0.459 91 Q N 0.190 120.000 119.800 0.018 0.000 2.340 91 Q HA -0.233 4.109 4.340 0.004 0.000 0.215 91 Q C 1.733 177.754 176.000 0.035 0.000 0.998 91 Q CA 1.874 57.695 55.803 0.031 0.000 0.921 91 Q CB -0.060 28.704 28.738 0.043 0.000 0.926 91 Q HN 0.466 nan 8.270 nan 0.000 0.426 92 I N 0.015 120.597 120.570 0.021 0.000 2.512 92 I HA -0.144 4.028 4.170 0.004 0.000 0.247 92 I C 2.585 178.686 176.117 -0.026 0.000 1.094 92 I CA 1.325 62.636 61.300 0.017 0.000 1.427 92 I CB -1.509 36.501 38.000 0.016 0.000 1.149 92 I HN 0.276 nan 8.210 nan 0.000 0.438 93 S N 1.399 117.072 115.700 -0.045 0.000 2.392 93 S HA -0.213 4.259 4.470 0.004 0.000 0.232 93 S C 1.982 176.468 174.600 -0.189 0.000 1.041 93 S CA 1.186 59.328 58.200 -0.095 0.000 1.026 93 S CB -1.050 62.110 63.200 -0.065 0.000 0.845 93 S HN 0.481 nan 8.310 nan 0.000 0.465 94 I N 1.474 121.961 120.570 -0.138 0.000 3.334 94 I HA 0.139 4.312 4.170 0.004 0.000 0.282 94 I C 1.182 177.176 176.117 -0.205 0.000 1.313 94 I CA 0.825 62.028 61.300 -0.161 0.000 1.396 94 I CB -0.088 37.886 38.000 -0.043 0.000 1.054 94 I HN 0.553 nan 8.210 nan 0.000 0.495 95 I N -3.338 117.129 120.570 -0.172 0.000 4.160 95 I HA 0.257 4.429 4.170 0.004 0.000 0.325 95 I C 0.526 176.665 176.117 0.038 0.000 1.455 95 I CA -0.151 61.159 61.300 0.016 0.000 1.142 95 I CB 0.151 38.222 38.000 0.118 0.000 1.262 95 I HN -0.022 nan 8.210 nan 0.000 0.483 96 E N 1.181 121.247 120.200 -0.223 0.000 2.603 96 E HA 0.279 4.631 4.350 0.004 0.000 0.218 96 E C 0.498 176.982 176.600 -0.194 0.000 0.878 96 E CA -0.414 55.957 56.400 -0.049 0.000 1.348 96 E CB 0.908 30.598 29.700 -0.017 0.000 1.318 96 E HN 0.267 nan 8.360 nan 0.000 0.673 97 R N 1.068 121.239 120.500 -0.549 0.000 2.360 97 R HA 0.388 4.730 4.340 0.004 0.000 0.318 97 R C -1.623 174.262 176.300 -0.692 0.000 0.950 97 R CA -0.437 55.423 56.100 -0.400 0.000 0.837 97 R CB 0.611 30.771 30.300 -0.235 0.000 1.165 97 R HN -0.126 nan 8.270 nan 0.000 0.458 98 F N 6.911 126.858 119.950 -0.005 0.000 2.564 98 F HA 0.366 4.896 4.527 0.004 0.000 0.368 98 F C -1.648 174.170 175.800 0.031 0.000 1.127 98 F CA -1.968 56.084 58.000 0.087 0.000 1.170 98 F CB 2.056 41.140 39.000 0.140 0.000 1.397 98 F HN 0.444 nan 8.300 nan 0.000 0.493 99 P HA 0.094 nan 4.420 nan 0.000 0.275 99 P C -0.771 176.355 177.300 -0.289 0.000 1.310 99 P CA 0.216 63.203 63.100 -0.189 0.000 0.904 99 P CB 0.175 31.622 31.700 -0.422 0.000 1.381 100 Y N 2.522 123.023 120.300 0.335 0.000 2.575 100 Y HA 0.423 4.975 4.550 0.004 0.000 0.326 100 Y C -2.268 173.742 175.900 0.184 0.000 0.979 100 Y CA -3.161 55.081 58.100 0.237 0.000 1.286 100 Y CB 1.104 39.673 38.460 0.182 0.000 1.093 100 Y HN -0.001 nan 8.280 nan 0.000 0.501 101 P HA 0.513 nan 4.420 nan 0.000 0.283 101 P C -0.925 176.389 177.300 0.024 0.000 1.271 101 P CA -0.504 62.423 63.100 -0.289 0.000 0.841 101 P CB 1.952 33.128 31.700 -0.873 0.000 1.122 102 F N -2.003 117.771 119.950 -0.292 0.000 2.711 102 F HA 0.635 5.165 4.527 0.004 0.000 0.313 102 F C -1.752 174.012 175.800 -0.060 0.000 1.141 102 F CA -1.123 56.794 58.000 -0.139 0.000 0.941 102 F CB 1.613 40.533 39.000 -0.132 0.000 1.349 102 F HN 0.398 nan 8.300 nan 0.000 0.464 103 Q N 1.664 121.625 119.800 0.268 0.000 2.323 103 Q HA 0.718 5.061 4.340 0.004 0.000 0.271 103 Q C -2.302 173.795 176.000 0.162 0.000 1.048 103 Q CA -1.090 54.773 55.803 0.100 0.000 0.792 103 Q CB 2.686 31.532 28.738 0.180 0.000 1.280 103 Q HN 0.694 nan 8.270 nan 0.000 0.441 104 V N 3.418 123.360 119.914 0.046 0.000 2.326 104 V HA 0.357 4.479 4.120 0.004 0.000 0.281 104 V C -0.300 175.889 176.094 0.157 0.000 1.015 104 V CA -0.532 61.847 62.300 0.132 0.000 0.823 104 V CB 1.377 33.273 31.823 0.122 0.000 1.009 104 V HN 0.693 nan 8.190 nan 0.000 0.436 105 V N 5.930 125.952 119.914 0.180 0.000 2.630 105 V HA 0.758 4.880 4.120 0.004 0.000 0.305 105 V C -0.448 175.829 176.094 0.305 0.000 1.046 105 V CA -0.640 61.777 62.300 0.196 0.000 0.934 105 V CB 1.349 33.245 31.823 0.121 0.000 1.003 105 V HN 0.877 nan 8.190 nan 0.000 0.451 106 Y N -0.211 120.097 120.300 0.013 0.000 2.853 106 Y HA 0.458 5.010 4.550 0.005 0.000 0.326 106 Y C 0.837 176.744 175.900 0.013 0.000 1.384 106 Y CA -1.117 56.993 58.100 0.017 0.000 1.077 106 Y CB 0.087 38.560 38.460 0.022 0.000 1.395 106 Y HN 0.529 nan 8.280 nan 0.000 0.451 107 D N 0.371 120.785 120.400 0.024 0.000 2.149 107 D HA -0.237 4.405 4.640 0.004 0.000 0.194 107 D C 0.876 177.017 176.300 -0.264 0.000 1.001 107 D CA 2.317 56.273 54.000 -0.075 0.000 0.849 107 D CB -0.253 40.565 40.800 0.030 0.000 0.939 107 D HN 0.854 nan 8.370 nan 0.000 0.449 108 E N 0.665 120.528 120.200 -0.561 0.000 2.347 108 E HA 0.247 4.600 4.350 0.004 0.000 0.196 108 E C 1.290 177.565 176.600 -0.541 0.000 1.008 108 E CA 0.546 56.645 56.400 -0.501 0.000 0.852 108 E CB 0.283 29.784 29.700 -0.331 0.000 0.783 108 E HN 0.492 nan 8.360 nan 0.000 0.505 109 G N 0.786 109.153 108.800 -0.722 0.000 2.347 109 G HA2 -0.025 3.938 3.960 0.004 0.000 0.224 109 G HA3 -0.025 3.938 3.960 0.004 0.000 0.224 109 G C -3.045 171.624 174.900 -0.386 0.000 1.318 109 G CA -0.839 44.013 45.100 -0.414 0.000 1.016 109 G HN -0.071 nan 8.290 nan 0.000 0.469 110 P HA 0.605 nan 4.420 nan 0.000 0.306 110 P C -1.311 175.781 177.300 -0.347 0.000 1.399 110 P CA -0.654 62.285 63.100 -0.268 0.000 0.992 110 P CB 2.334 33.791 31.700 -0.404 0.000 1.148 111 L N 4.638 125.774 121.223 -0.145 0.000 2.275 111 L HA 0.457 4.799 4.340 0.004 0.000 0.288 111 L C -1.223 175.460 176.870 -0.311 0.000 1.046 111 L CA -0.612 54.144 54.840 -0.140 0.000 0.805 111 L CB -0.044 42.034 42.059 0.032 0.000 1.193 111 L HN 0.191 nan 8.230 nan 0.000 0.426 112 Y N 4.429 124.691 120.300 -0.063 0.000 2.328 112 Y HA 0.627 5.179 4.550 0.004 0.000 0.337 112 Y C -0.156 175.557 175.900 -0.311 0.000 1.008 112 Y CA -0.751 57.266 58.100 -0.138 0.000 1.129 112 Y CB 1.710 40.263 38.460 0.154 0.000 1.185 112 Y HN 0.316 nan 8.280 nan 0.000 0.476 113 V N 5.199 124.771 119.914 -0.569 0.000 2.569 113 V HA 0.368 4.490 4.120 0.004 0.000 0.301 113 V C -0.952 174.655 176.094 -0.812 0.000 1.044 113 V CA -1.186 60.638 62.300 -0.793 0.000 0.874 113 V CB 1.161 31.999 31.823 -1.642 0.000 1.002 113 V HN 0.417 nan 8.190 nan 0.000 0.424 114 F N 2.403 122.185 119.950 -0.280 0.000 2.404 114 F HA 0.683 5.213 4.527 0.004 0.000 0.339 114 F C 0.750 176.620 175.800 0.116 0.000 1.105 114 F CA -0.208 57.777 58.000 -0.024 0.000 1.087 114 F CB 1.925 40.988 39.000 0.105 0.000 1.143 114 F HN 0.467 nan 8.300 nan 0.000 0.491 115 S N 3.941 119.914 115.700 0.455 0.000 2.537 115 S HA 0.513 4.985 4.470 0.004 0.000 0.301 115 S C -1.892 173.144 174.600 0.726 0.000 1.092 115 S CA -1.878 56.739 58.200 0.694 0.000 1.048 115 S CB 1.816 65.321 63.200 0.508 0.000 1.053 115 S HN 0.357 nan 8.310 nan 0.000 0.501 116 P HA 0.104 nan 4.420 nan 0.000 0.221 116 P C 0.520 178.063 177.300 0.405 0.000 1.155 116 P CA 0.824 64.090 63.100 0.277 0.000 0.812 116 P CB -0.223 31.447 31.700 -0.051 0.000 0.801 117 T N -4.201 110.567 114.554 0.357 0.000 2.930 117 T HA 0.405 4.757 4.350 0.004 0.000 0.290 117 T C 0.880 175.484 174.700 -0.159 0.000 1.052 117 T CA -0.625 61.551 62.100 0.127 0.000 1.017 117 T CB 2.413 71.312 68.868 0.053 0.000 1.137 117 T HN -0.219 nan 8.240 nan 0.000 0.511 118 E N 0.138 119.988 120.200 -0.582 0.000 2.072 118 E HA -0.123 4.229 4.350 0.004 0.000 0.190 118 E C 1.976 178.472 176.600 -0.172 0.000 0.982 118 E CA 1.206 57.285 56.400 -0.534 0.000 0.803 118 E CB -0.014 29.383 29.700 -0.505 0.000 0.755 118 E HN 0.827 nan 8.360 nan 0.000 0.453 119 E N 0.153 120.294 120.200 -0.099 0.000 2.110 119 E HA -0.222 4.130 4.350 0.004 0.000 0.193 119 E C 2.009 178.645 176.600 0.060 0.000 0.988 119 E CA 0.892 57.280 56.400 -0.020 0.000 0.804 119 E CB -0.099 29.599 29.700 -0.003 0.000 0.745 119 E HN 0.252 nan 8.360 nan 0.000 0.458 120 L N 1.907 123.206 121.223 0.127 0.000 2.042 120 L HA -0.159 4.183 4.340 0.004 0.000 0.210 120 L C 2.654 179.738 176.870 0.357 0.000 1.076 120 L CA 1.951 56.972 54.840 0.302 0.000 0.749 120 L CB -0.909 41.363 42.059 0.354 0.000 0.893 120 L HN 0.148 nan 8.230 nan 0.000 0.432 121 R N -0.788 119.817 120.500 0.174 0.000 2.075 121 R HA -0.145 4.197 4.340 0.004 0.000 0.232 121 R C 2.374 178.632 176.300 -0.071 0.000 1.126 121 R CA 1.176 57.279 56.100 0.005 0.000 0.963 121 R CB -0.121 30.193 30.300 0.022 0.000 0.858 121 R HN 0.248 nan 8.270 nan 0.000 0.435 122 K N 0.504 120.893 120.400 -0.018 0.000 1.991 122 K HA -0.181 4.141 4.320 0.004 0.000 0.212 122 K C 2.218 178.823 176.600 0.008 0.000 1.049 122 K CA 1.869 58.142 56.287 -0.024 0.000 0.932 122 K CB -0.095 32.393 32.500 -0.019 0.000 0.717 122 K HN 0.214 nan 8.250 nan 0.000 0.441 123 R N -0.599 119.929 120.500 0.047 0.000 2.113 123 R HA -0.209 4.133 4.340 0.004 0.000 0.244 123 R C 2.251 178.531 176.300 -0.033 0.000 1.142 123 R CA 2.248 58.347 56.100 -0.001 0.000 0.953 123 R CB -0.455 29.857 30.300 0.019 0.000 0.860 123 R HN 0.350 nan 8.270 nan 0.000 0.438 124 W N 0.753 122.011 121.300 -0.069 0.000 2.379 124 W HA -0.023 4.639 4.660 0.003 0.000 0.307 124 W C 2.096 178.505 176.519 -0.183 0.000 1.200 124 W CA 0.803 58.092 57.345 -0.094 0.000 1.297 124 W CB -0.388 28.981 29.460 -0.152 0.000 1.140 124 W HN 0.002 nan 8.180 nan 0.000 0.507 125 I N -0.891 119.597 120.570 -0.137 0.000 2.264 125 I HA -0.377 3.796 4.170 0.004 0.000 0.248 125 I C 2.690 178.784 176.117 -0.039 0.000 1.111 125 I CA 1.534 62.731 61.300 -0.172 0.000 1.382 125 I CB -0.680 37.177 38.000 -0.238 0.000 1.060 125 I HN 0.103 nan 8.210 nan 0.000 0.418 126 H N 1.221 120.225 119.070 -0.110 0.000 2.270 126 H HA -0.165 4.394 4.556 0.004 0.000 0.299 126 H C 2.167 177.444 175.328 -0.085 0.000 1.077 126 H CA 1.648 57.642 56.048 -0.089 0.000 1.294 126 H CB -0.051 29.662 29.762 -0.082 0.000 1.371 126 H HN 0.267 nan 8.280 nan 0.000 0.491 127 Q N 0.630 120.537 119.800 0.178 0.000 2.112 127 Q HA -0.130 4.213 4.340 0.004 0.000 0.206 127 Q C 2.930 178.944 176.000 0.024 0.000 0.987 127 Q CA 0.941 56.787 55.803 0.072 0.000 0.858 127 Q CB -0.579 28.089 28.738 -0.118 0.000 0.905 127 Q HN 0.490 nan 8.270 nan 0.000 0.420 128 L N 0.591 121.827 121.223 0.021 0.000 2.012 128 L HA -0.235 4.107 4.340 0.004 0.000 0.210 128 L C 2.478 179.353 176.870 0.009 0.000 1.073 128 L CA 1.349 56.221 54.840 0.055 0.000 0.748 128 L CB -0.349 41.776 42.059 0.110 0.000 0.891 128 L HN 0.225 nan 8.230 nan 0.000 0.431 129 K N -0.071 120.305 120.400 -0.040 0.000 1.977 129 K HA -0.228 4.095 4.320 0.004 0.000 0.218 129 K C 1.858 178.402 176.600 -0.094 0.000 1.051 129 K CA 2.002 58.226 56.287 -0.105 0.000 0.953 129 K CB -0.514 31.864 32.500 -0.203 0.000 0.727 129 K HN 0.248 nan 8.250 nan 0.000 0.445 130 N N 0.813 119.462 118.700 -0.085 0.000 2.049 130 N HA -0.195 4.548 4.740 0.004 0.000 0.198 130 N C 1.833 177.352 175.510 0.015 0.000 1.030 130 N CA 1.393 54.429 53.050 -0.022 0.000 0.870 130 N CB -0.905 37.610 38.487 0.047 0.000 1.045 130 N HN -0.020 nan 8.380 nan 0.000 0.434 131 V N 1.534 121.461 119.914 0.022 0.000 2.469 131 V HA -0.177 3.945 4.120 0.004 0.000 0.251 131 V C 1.888 178.006 176.094 0.039 0.000 1.064 131 V CA 1.647 63.971 62.300 0.041 0.000 1.066 131 V CB -0.636 31.214 31.823 0.044 0.000 0.667 131 V HN 0.470 nan 8.190 nan 0.000 0.461 132 I N -2.928 117.645 120.570 0.005 0.000 3.968 132 I HA 0.210 4.383 4.170 0.004 0.000 0.328 132 I C 2.238 178.314 176.117 -0.068 0.000 1.290 132 I CA 0.242 61.538 61.300 -0.007 0.000 1.163 132 I CB -0.380 37.618 38.000 -0.002 0.000 1.024 132 I HN -0.006 nan 8.210 nan 0.000 0.413 133 R N 1.693 122.105 120.500 -0.146 0.000 2.196 133 R HA -0.229 4.113 4.340 0.004 0.000 0.259 133 R C 0.647 176.573 176.300 -0.623 0.000 1.154 133 R CA 2.516 58.368 56.100 -0.413 0.000 0.976 133 R CB -0.453 29.493 30.300 -0.589 0.000 0.888 133 R HN 0.634 nan 8.270 nan 0.000 0.453 134 Y N -0.908 119.378 120.300 -0.022 0.000 2.720 134 Y HA 0.336 4.888 4.550 0.003 0.000 0.268 134 Y C -0.095 175.795 175.900 -0.016 0.000 1.142 134 Y CA -1.070 57.019 58.100 -0.019 0.000 1.193 134 Y CB 0.041 38.491 38.460 -0.018 0.000 1.176 134 Y HN -0.036 nan 8.280 nan 0.000 0.542 135 N N 0.183 118.904 118.700 0.035 0.000 2.371 135 N HA -0.015 4.727 4.740 0.004 0.000 0.243 135 N C 1.267 176.793 175.510 0.026 0.000 1.287 135 N CA 0.696 53.766 53.050 0.033 0.000 0.911 135 N CB 0.807 39.301 38.487 0.012 0.000 1.142 135 N HN 0.211 nan 8.380 nan 0.000 0.451 136 S N -1.018 114.698 115.700 0.027 0.000 2.528 136 S HA 0.084 4.556 4.470 0.004 0.000 0.219 136 S C -0.092 174.516 174.600 0.013 0.000 0.985 136 S CA 0.392 58.605 58.200 0.022 0.000 0.914 136 S CB 0.065 63.279 63.200 0.024 0.000 0.776 136 S HN 0.542 nan 8.310 nan 0.000 0.526 137 D N 1.136 121.544 120.400 0.013 0.000 2.623 137 D HA 0.315 4.957 4.640 0.004 0.000 0.252 137 D C -0.659 175.643 176.300 0.004 0.000 1.294 137 D CA -0.260 53.747 54.000 0.011 0.000 0.824 137 D CB 0.349 41.161 40.800 0.021 0.000 1.070 137 D HN 0.296 nan 8.370 nan 0.000 0.487 138 L N 2.324 123.540 121.223 -0.011 0.000 2.704 138 L HA 0.054 4.396 4.340 0.004 0.000 0.279 138 L C 0.928 177.782 176.870 -0.027 0.000 1.147 138 L CA -0.265 54.560 54.840 -0.025 0.000 0.994 138 L CB -0.702 41.326 42.059 -0.052 0.000 1.332 138 L HN 0.108 nan 8.230 nan 0.000 0.471 139 V N 2.227 122.132 119.914 -0.016 0.000 3.230 139 V HA -0.145 3.977 4.120 0.004 0.000 0.302 139 V C 0.824 176.896 176.094 -0.037 0.000 1.158 139 V CA 0.223 62.511 62.300 -0.020 0.000 1.279 139 V CB 0.709 32.528 31.823 -0.007 0.000 0.983 139 V HN 0.912 nan 8.190 nan 0.000 0.506 140 Q N 0.873 120.653 119.800 -0.034 0.000 2.245 140 Q HA 0.368 4.710 4.340 0.004 0.000 0.236 140 Q C 0.201 176.184 176.000 -0.028 0.000 0.842 140 Q CA 0.121 55.899 55.803 -0.042 0.000 0.945 140 Q CB 0.557 29.272 28.738 -0.038 0.000 1.122 140 Q HN 0.846 nan 8.270 nan 0.000 0.506 141 K N 0.404 120.791 120.400 -0.022 0.000 2.270 141 K HA 0.340 4.662 4.320 0.004 0.000 0.255 141 K C -1.367 175.223 176.600 -0.016 0.000 0.936 141 K CA -0.823 55.452 56.287 -0.020 0.000 0.809 141 K CB 1.537 33.994 32.500 -0.071 0.000 1.131 141 K HN -0.063 nan 8.250 nan 0.000 0.427 142 Y N -0.730 119.409 120.300 -0.269 0.000 2.705 142 Y HA 0.458 5.010 4.550 0.003 0.000 0.332 142 Y C -1.116 174.458 175.900 -0.542 0.000 1.157 142 Y CA -1.282 56.619 58.100 -0.331 0.000 1.091 142 Y CB 1.003 39.378 38.460 -0.141 0.000 1.301 142 Y HN 0.449 nan 8.280 nan 0.000 0.488 143 H N 2.234 120.983 119.070 -0.534 0.000 2.581 143 H HA 0.279 4.837 4.556 0.003 0.000 0.308 143 H C -2.170 172.654 175.328 -0.839 0.000 1.040 143 H CA -2.163 53.498 56.048 -0.645 0.000 1.231 143 H CB 1.733 31.142 29.762 -0.589 0.000 1.396 143 H HN 0.502 nan 8.280 nan 0.000 0.467 144 P HA 0.012 nan 4.420 nan 0.000 0.241 144 P C 0.232 177.382 177.300 -0.249 0.000 1.191 144 P CA 0.272 62.996 63.100 -0.627 0.000 0.771 144 P CB 0.334 31.801 31.700 -0.389 0.000 0.929 145 C N -0.694 118.509 119.300 -0.162 0.000 2.407 145 C HA 0.515 4.978 4.460 0.004 0.000 0.366 145 C C 0.758 175.711 174.990 -0.062 0.000 1.213 145 C CA -0.621 58.330 59.018 -0.113 0.000 2.011 145 C CB 0.089 27.831 27.740 0.003 0.000 2.306 145 C HN 0.036 nan 8.230 nan 0.000 0.527 146 F N -0.086 119.909 119.950 0.074 0.000 2.403 146 F HA 0.253 4.782 4.527 0.003 0.000 0.320 146 F C 0.240 176.131 175.800 0.152 0.000 1.176 146 F CA -0.034 57.991 58.000 0.041 0.000 1.206 146 F CB 0.394 39.286 39.000 -0.180 0.000 1.235 146 F HN 0.634 nan 8.300 nan 0.000 0.565 147 W N 4.159 125.578 121.300 0.199 0.000 2.338 147 W HA 0.617 5.279 4.660 0.002 0.000 0.307 147 W C -1.245 175.226 176.519 -0.081 0.000 1.167 147 W CA -0.534 56.620 57.345 -0.317 0.000 1.208 147 W CB 0.643 29.772 29.460 -0.551 0.000 1.228 147 W HN 0.278 nan 8.180 nan 0.000 0.499 148 I N 6.556 126.810 120.570 -0.527 0.000 2.743 148 I HA 0.066 4.238 4.170 0.004 0.000 0.292 148 I C -0.739 175.082 176.117 -0.493 0.000 1.343 148 I CA -0.464 60.690 61.300 -0.243 0.000 1.038 148 I CB 1.828 39.778 38.000 -0.084 0.000 1.311 148 I HN 0.459 nan 8.210 nan 0.000 0.426 149 D N 5.186 125.437 120.400 -0.248 0.000 2.837 149 D HA -0.180 4.462 4.640 0.004 0.000 0.230 149 D C 0.767 176.851 176.300 -0.359 0.000 1.152 149 D CA 1.959 55.838 54.000 -0.201 0.000 0.736 149 D CB -0.888 39.815 40.800 -0.162 0.000 1.084 149 D HN 1.195 nan 8.370 nan 0.000 0.429 150 G N -0.861 107.485 108.800 -0.757 0.000 2.284 150 G HA2 -0.189 3.773 3.960 0.004 0.000 0.201 150 G HA3 -0.189 3.773 3.960 0.004 0.000 0.201 150 G C 0.131 174.574 174.900 -0.761 0.000 0.998 150 G CA 0.619 45.431 45.100 -0.479 0.000 0.651 150 G HN 0.731 nan 8.290 nan 0.000 0.489 151 Q N -1.496 117.504 119.800 -1.334 0.000 2.841 151 Q HA 0.613 4.955 4.340 0.004 0.000 0.309 151 Q C -1.407 173.924 176.000 -1.116 0.000 0.868 151 Q CA -1.250 53.947 55.803 -1.010 0.000 0.760 151 Q CB 0.799 29.308 28.738 -0.382 0.000 1.454 151 Q HN 0.181 nan 8.270 nan 0.000 0.449 152 Y N 1.123 121.058 120.300 -0.608 0.000 2.336 152 Y HA 0.229 4.780 4.550 0.003 0.000 0.335 152 Y C 1.178 176.943 175.900 -0.225 0.000 1.046 152 Y CA -0.235 57.639 58.100 -0.377 0.000 1.198 152 Y CB 0.776 39.019 38.460 -0.361 0.000 1.182 152 Y HN 0.564 nan 8.280 nan 0.000 0.502 153 L N 2.143 123.370 121.223 0.005 0.000 2.042 153 L HA -0.317 4.025 4.340 0.004 0.000 0.210 153 L C 2.260 179.143 176.870 0.022 0.000 1.076 153 L CA 1.446 56.287 54.840 0.002 0.000 0.749 153 L CB -0.851 41.226 42.059 0.030 0.000 0.893 153 L HN 0.801 nan 8.230 nan 0.000 0.432 154 C N -1.293 118.038 119.300 0.052 0.000 2.425 154 C HA -0.083 4.380 4.460 0.004 0.000 0.277 154 C C 2.286 177.288 174.990 0.021 0.000 1.280 154 C CA -0.105 58.927 59.018 0.022 0.000 1.744 154 C CB -1.654 26.089 27.740 0.004 0.000 1.989 154 C HN 0.804 nan 8.230 nan 0.000 0.491 155 C N -1.461 117.861 119.300 0.037 0.000 3.512 155 C HA 0.625 5.087 4.460 0.004 0.000 0.276 155 C C 1.287 176.289 174.990 0.020 0.000 1.592 155 C CA 0.205 59.241 59.018 0.030 0.000 1.803 155 C CB -1.484 26.291 27.740 0.058 0.000 2.996 155 C HN 0.585 nan 8.230 nan 0.000 0.590 156 S N 0.815 116.518 115.700 0.006 0.000 3.017 156 S HA -0.245 4.227 4.470 0.004 0.000 0.283 156 S C 0.352 174.947 174.600 -0.008 0.000 1.304 156 S CA 1.688 59.873 58.200 -0.024 0.000 1.224 156 S CB -1.312 61.873 63.200 -0.025 0.000 1.480 156 S HN 0.953 nan 8.310 nan 0.000 0.698 157 Q N 0.301 120.125 119.800 0.040 0.000 2.421 157 Q HA 0.295 4.637 4.340 0.004 0.000 0.255 157 Q C 1.612 177.673 176.000 0.100 0.000 1.013 157 Q CA 0.697 56.546 55.803 0.077 0.000 0.895 157 Q CB 0.200 29.002 28.738 0.107 0.000 1.271 157 Q HN 0.576 nan 8.270 nan 0.000 0.460 158 T N -2.948 111.671 114.554 0.109 0.000 3.040 158 T HA 0.212 4.564 4.350 0.004 0.000 0.252 158 T C 0.935 175.827 174.700 0.320 0.000 1.064 158 T CA 0.123 62.302 62.100 0.131 0.000 1.110 158 T CB 0.217 69.131 68.868 0.077 0.000 0.921 158 T HN 0.617 nan 8.240 nan 0.000 0.480 159 A N 2.428 125.406 122.820 0.265 0.000 2.500 159 A HA 0.265 4.587 4.320 0.004 0.000 0.285 159 A C 1.572 179.369 177.584 0.355 0.000 1.183 159 A CA -0.090 52.093 52.037 0.244 0.000 0.851 159 A CB -0.369 18.727 19.000 0.161 0.000 1.091 159 A HN 0.526 nan 8.150 nan 0.000 0.521 160 K N 2.046 122.599 120.400 0.255 0.000 2.184 160 K HA -0.246 4.076 4.320 0.004 0.000 0.210 160 K C 0.851 177.549 176.600 0.163 0.000 1.048 160 K CA 2.123 58.348 56.287 -0.104 0.000 0.931 160 K CB -0.051 32.069 32.500 -0.633 0.000 0.718 160 K HN 0.945 nan 8.250 nan 0.000 0.465 161 N N -0.611 118.157 118.700 0.115 0.000 2.538 161 N HA 0.145 4.887 4.740 0.004 0.000 0.291 161 N C -0.732 174.868 175.510 0.150 0.000 1.323 161 N CA -0.023 53.091 53.050 0.107 0.000 0.934 161 N CB 0.459 38.934 38.487 -0.019 0.000 1.255 161 N HN 0.128 nan 8.380 nan 0.000 0.509 162 A N 0.497 123.466 122.820 0.248 0.000 2.386 162 A HA 0.255 4.577 4.320 0.004 0.000 0.246 162 A C 0.641 178.367 177.584 0.236 0.000 1.089 162 A CA -0.464 51.698 52.037 0.209 0.000 0.790 162 A CB 0.245 19.371 19.000 0.210 0.000 1.042 162 A HN 0.558 nan 8.150 nan 0.000 0.497 163 M N 1.857 121.544 119.600 0.146 0.000 2.238 163 M HA 0.213 4.695 4.480 0.004 0.000 0.350 163 M C 0.987 177.229 176.300 -0.096 0.000 1.321 163 M CA 0.291 55.615 55.300 0.041 0.000 1.097 163 M CB -0.060 32.547 32.600 0.013 0.000 1.713 163 M HN 0.887 nan 8.290 nan 0.000 0.455 164 G N 3.398 111.905 108.800 -0.488 0.000 2.562 164 G HA2 0.088 4.050 3.960 0.004 0.000 0.233 164 G HA3 0.088 4.050 3.960 0.004 0.000 0.233 164 G C 0.696 175.266 174.900 -0.550 0.000 1.266 164 G CA -0.579 43.813 45.100 -1.181 0.000 0.852 164 G HN 1.071 nan 8.290 nan 0.000 0.581 165 C N -0.082 118.932 119.300 -0.476 0.000 2.855 165 C HA 0.491 4.953 4.460 0.004 0.000 0.279 165 C C 0.464 175.372 174.990 -0.137 0.000 1.270 165 C CA -0.655 58.266 59.018 -0.162 0.000 1.702 165 C CB -1.566 26.149 27.740 -0.042 0.000 1.949 165 C HN 0.695 nan 8.230 nan 0.000 0.618 166 Q N 0.464 120.160 119.800 -0.174 0.000 2.359 166 Q HA 0.655 4.997 4.340 0.004 0.000 0.274 166 Q C -1.755 174.268 176.000 0.039 0.000 1.074 166 Q CA -0.586 55.184 55.803 -0.055 0.000 0.810 166 Q CB 1.953 30.666 28.738 -0.041 0.000 1.342 166 Q HN 0.537 nan 8.270 nan 0.000 0.427 167 I N 4.209 124.799 120.570 0.032 0.000 2.362 167 I HA 0.294 4.466 4.170 0.004 0.000 0.289 167 I C -0.655 175.482 176.117 0.035 0.000 0.994 167 I CA -0.718 60.599 61.300 0.028 0.000 1.158 167 I CB 1.380 39.379 38.000 -0.001 0.000 1.315 167 I HN 0.505 nan 8.210 nan 0.000 0.451 168 L N 7.711 128.946 121.223 0.020 0.000 2.259 168 L HA 0.306 4.648 4.340 0.004 0.000 0.288 168 L C 0.053 176.899 176.870 -0.039 0.000 1.051 168 L CA -0.255 54.578 54.840 -0.010 0.000 0.824 168 L CB 0.498 42.502 42.059 -0.091 0.000 1.206 168 L HN 0.585 nan 8.230 nan 0.000 0.429 169 E N 5.295 125.478 120.200 -0.027 0.000 2.216 169 E HA 0.222 4.575 4.350 0.004 0.000 0.260 169 E C -0.419 176.161 176.600 -0.033 0.000 0.880 169 E CA -0.754 55.624 56.400 -0.036 0.000 0.765 169 E CB 1.350 31.032 29.700 -0.030 0.000 1.174 169 E HN 0.732 nan 8.360 nan 0.000 0.417 170 N N 0.000 118.674 118.700 -0.043 0.000 1.763 170 N HA 0.000 4.742 4.740 0.004 0.000 0.220 170 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 170 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667