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 2ag5_1_C DATA FIRST_RESID 2 DATA SEQUENCE GRLDGKVIIL TAAAQGIGQA AALAFAREGA KVIATDINES KLQELEKYPG DATA SEQUENCE IQTRVLDVTK KKQIDQFANE VERLDVLFNV AGFVHHGTVL DCEEKDWDFS DATA SEQUENCE MNLNVRSMYL MIKAFLPKML AQKSGNIINM SSVASSVKGV VNRCVYSTTK DATA SEQUENCE AAVIGLTKSV AADFIQQGIR CNCVCPGTVD TPSLQERIQA RGNPEEARND DATA SEQUENCE FLKRQKTGRF ATAEEIAMLC VYLASDESAY VTGNPVIIDG GWSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.915 174.900 0.026 0.000 0.946 2 G CA 0.000 45.118 45.100 0.031 0.000 0.502 3 R N 0.193 120.714 120.500 0.034 0.000 2.316 3 R HA 0.130 4.470 4.340 0.001 0.000 0.202 3 R C 1.113 177.418 176.300 0.008 0.000 1.029 3 R CA 0.742 56.859 56.100 0.028 0.000 1.018 3 R CB -0.020 30.308 30.300 0.048 0.000 0.888 3 R HN 0.394 nan 8.270 nan 0.000 0.471 4 L N -0.334 120.893 121.223 0.006 0.000 3.168 4 L HA 0.098 4.438 4.340 0.001 0.000 0.277 4 L C -0.074 176.779 176.870 -0.028 0.000 1.245 4 L CA -0.385 54.437 54.840 -0.030 0.000 1.035 4 L CB 0.862 42.894 42.059 -0.044 0.000 1.399 4 L HN -0.060 nan 8.230 nan 0.000 0.580 5 D N 0.124 120.518 120.400 -0.010 0.000 2.525 5 D HA 0.229 4.869 4.640 0.001 0.000 0.235 5 D C 1.449 177.738 176.300 -0.018 0.000 1.137 5 D CA 1.149 55.145 54.000 -0.007 0.000 0.868 5 D CB 1.243 42.043 40.800 0.001 0.000 1.180 5 D HN 0.666 nan 8.370 nan 0.000 0.465 6 G N 2.214 111.004 108.800 -0.015 0.000 2.196 6 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 6 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 6 G C 0.359 175.236 174.900 -0.037 0.000 0.975 6 G CA 0.599 45.687 45.100 -0.021 0.000 0.648 6 G HN 0.622 nan 8.290 nan 0.000 0.538 7 K N 0.288 120.656 120.400 -0.053 0.000 2.172 7 K HA 0.590 4.910 4.320 0.001 0.000 0.276 7 K C 0.109 176.661 176.600 -0.080 0.000 1.013 7 K CA -0.535 55.702 56.287 -0.085 0.000 0.913 7 K CB 2.119 34.539 32.500 -0.133 0.000 1.055 7 K HN 0.088 nan 8.250 nan 0.000 0.461 8 V N 5.200 125.064 119.914 -0.084 0.000 2.370 8 V HA 0.425 4.545 4.120 0.001 0.000 0.283 8 V C 0.161 176.188 176.094 -0.112 0.000 1.023 8 V CA -0.697 61.560 62.300 -0.072 0.000 0.857 8 V CB 0.937 32.731 31.823 -0.048 0.000 0.985 8 V HN 0.544 nan 8.190 nan 0.000 0.443 9 I N 6.181 126.685 120.570 -0.109 0.000 2.436 9 I HA 0.519 4.689 4.170 0.001 0.000 0.289 9 I C -0.599 175.488 176.117 -0.049 0.000 1.010 9 I CA -0.430 60.782 61.300 -0.146 0.000 1.098 9 I CB 2.025 39.846 38.000 -0.299 0.000 1.266 9 I HN 0.411 nan 8.210 nan 0.000 0.434 10 I N 7.163 127.685 120.570 -0.081 0.000 2.412 10 I HA 0.523 4.693 4.170 0.001 0.000 0.296 10 I C -0.517 175.623 176.117 0.038 0.000 0.987 10 I CA -0.752 60.525 61.300 -0.039 0.000 1.180 10 I CB 1.783 39.647 38.000 -0.228 0.000 1.340 10 I HN 0.434 nan 8.210 nan 0.000 0.455 11 L N 3.124 124.405 121.223 0.096 0.000 2.424 11 L HA 0.821 5.161 4.340 0.001 0.000 0.258 11 L C -0.302 176.564 176.870 -0.008 0.000 0.995 11 L CA -0.543 54.350 54.840 0.090 0.000 0.821 11 L CB 2.162 44.361 42.059 0.233 0.000 1.383 11 L HN 0.597 nan 8.230 nan 0.000 0.410 12 T N -1.715 112.783 114.554 -0.094 0.000 2.922 12 T HA 0.701 5.052 4.350 0.001 0.000 0.281 12 T C 0.797 175.416 174.700 -0.135 0.000 1.005 12 T CA -0.248 61.796 62.100 -0.093 0.000 0.982 12 T CB 1.395 70.219 68.868 -0.072 0.000 1.158 12 T HN 2.145 nan 8.240 nan 0.000 0.566 13 A N -0.583 122.178 122.820 -0.099 0.000 2.704 13 A HA -0.046 4.275 4.320 0.001 0.000 0.299 13 A C 1.462 178.988 177.584 -0.096 0.000 1.507 13 A CA 0.977 52.960 52.037 -0.089 0.000 0.776 13 A CB -2.119 16.822 19.000 -0.098 0.000 1.027 13 A HN 1.859 nan 8.150 nan 0.000 0.475 14 A N -1.170 121.601 122.820 -0.082 0.000 2.238 14 A HA 0.510 4.831 4.320 0.001 0.000 0.208 14 A C 2.097 179.642 177.584 -0.064 0.000 1.177 14 A CA 1.379 53.371 52.037 -0.075 0.000 0.804 14 A CB -0.455 18.514 19.000 -0.051 0.000 0.823 14 A HN 2.050 nan 8.150 nan 0.000 0.482 15 A N -0.551 122.238 122.820 -0.052 0.000 2.067 15 A HA 0.247 4.567 4.320 0.001 0.000 0.217 15 A C 0.990 178.550 177.584 -0.039 0.000 1.156 15 A CA 1.138 53.151 52.037 -0.040 0.000 0.683 15 A CB -0.139 18.845 19.000 -0.028 0.000 0.808 15 A HN 0.773 nan 8.150 nan 0.000 0.455 16 Q N -4.383 115.390 119.800 -0.044 0.000 2.782 16 Q HA 0.495 4.836 4.340 0.001 0.000 0.308 16 Q C 0.320 176.291 176.000 -0.048 0.000 0.883 16 Q CA -0.601 55.177 55.803 -0.041 0.000 0.755 16 Q CB 0.160 28.882 28.738 -0.026 0.000 1.454 16 Q HN 1.345 nan 8.270 nan 0.000 0.452 17 G N 0.665 109.438 108.800 -0.045 0.000 2.552 17 G HA2 -0.330 3.630 3.960 0.001 0.000 0.265 17 G HA3 -0.330 3.630 3.960 0.001 0.000 0.265 17 G C 0.538 175.409 174.900 -0.049 0.000 1.234 17 G CA 0.325 45.398 45.100 -0.046 0.000 0.944 17 G HN 0.783 nan 8.290 nan 0.000 0.568 18 I N 1.841 122.386 120.570 -0.041 0.000 2.286 18 I HA -0.045 4.125 4.170 0.001 0.000 0.248 18 I C 3.081 179.169 176.117 -0.049 0.000 1.115 18 I CA 2.012 63.297 61.300 -0.024 0.000 1.392 18 I CB -0.657 37.352 38.000 0.016 0.000 1.065 18 I HN 0.690 nan 8.210 nan 0.000 0.418 19 G N -0.193 108.548 108.800 -0.097 0.000 2.446 19 G HA2 -0.338 3.622 3.960 0.001 0.000 0.217 19 G HA3 -0.338 3.622 3.960 0.001 0.000 0.217 19 G C 1.551 176.385 174.900 -0.110 0.000 1.168 19 G CA 0.878 45.898 45.100 -0.133 0.000 0.771 19 G HN 0.424 nan 8.290 nan 0.000 0.551 20 Q N 0.169 119.908 119.800 -0.101 0.000 2.050 20 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 20 Q C 2.835 178.743 176.000 -0.153 0.000 0.980 20 Q CA 1.630 57.364 55.803 -0.115 0.000 0.840 20 Q CB -0.341 28.342 28.738 -0.091 0.000 0.898 20 Q HN 0.399 nan 8.270 nan 0.000 0.424 21 A N 0.721 123.463 122.820 -0.130 0.000 1.933 21 A HA -0.109 4.212 4.320 0.001 0.000 0.218 21 A C 2.254 179.707 177.584 -0.219 0.000 1.175 21 A CA 1.704 53.656 52.037 -0.141 0.000 0.628 21 A CB -0.878 18.067 19.000 -0.091 0.000 0.814 21 A HN 0.567 nan 8.150 nan 0.000 0.444 22 A N -0.130 122.537 122.820 -0.255 0.000 1.898 22 A HA 0.202 4.523 4.320 0.001 0.000 0.216 22 A C 2.520 179.632 177.584 -0.787 0.000 1.181 22 A CA 1.973 53.667 52.037 -0.571 0.000 0.620 22 A CB -1.072 17.743 19.000 -0.307 0.000 0.819 22 A HN 1.045 nan 8.150 nan 0.000 0.442 23 A N 0.001 122.614 122.820 -0.344 0.000 1.873 23 A HA -0.144 4.177 4.320 0.001 0.000 0.218 23 A C 2.190 179.686 177.584 -0.147 0.000 1.193 23 A CA 1.714 53.665 52.037 -0.144 0.000 0.629 23 A CB -0.737 18.211 19.000 -0.087 0.000 0.826 23 A HN 0.481 nan 8.150 nan 0.000 0.447 24 L N -1.142 119.941 121.223 -0.233 0.000 2.093 24 L HA -0.174 4.167 4.340 0.001 0.000 0.208 24 L C 3.091 179.886 176.870 -0.125 0.000 1.085 24 L CA 1.037 55.729 54.840 -0.247 0.000 0.755 24 L CB -0.591 41.262 42.059 -0.345 0.000 0.904 24 L HN 0.479 nan 8.230 nan 0.000 0.435 25 A N -0.085 122.635 122.820 -0.166 0.000 1.898 25 A HA -0.167 4.153 4.320 0.001 0.000 0.216 25 A C 1.984 179.602 177.584 0.057 0.000 1.181 25 A CA 1.147 53.131 52.037 -0.089 0.000 0.620 25 A CB -0.578 18.331 19.000 -0.152 0.000 0.819 25 A HN 0.247 nan 8.150 nan 0.000 0.442 26 F N 0.424 120.375 119.950 0.001 0.000 2.095 26 F HA -0.115 4.412 4.527 0.000 0.000 0.298 26 F C 2.867 178.672 175.800 0.007 0.000 1.104 26 F CA 0.446 58.447 58.000 0.003 0.000 1.232 26 F CB -1.323 37.683 39.000 0.009 0.000 0.987 26 F HN 0.272 nan 8.300 nan 0.000 0.475 27 A N 0.091 123.036 122.820 0.207 0.000 1.908 27 A HA -0.202 4.118 4.320 0.001 0.000 0.218 27 A C 2.388 180.038 177.584 0.110 0.000 1.181 27 A CA 1.580 53.697 52.037 0.133 0.000 0.627 27 A CB -0.749 18.312 19.000 0.102 0.000 0.818 27 A HN 0.295 nan 8.150 nan 0.000 0.445 28 R N -0.424 120.134 120.500 0.096 0.000 2.152 28 R HA -0.074 4.266 4.340 0.001 0.000 0.232 28 R C 0.802 177.150 176.300 0.079 0.000 1.117 28 R CA 1.171 57.322 56.100 0.084 0.000 0.981 28 R CB -0.079 30.262 30.300 0.067 0.000 0.870 28 R HN 0.469 nan 8.270 nan 0.000 0.451 29 E N -0.579 119.678 120.200 0.095 0.000 2.437 29 E HA 0.078 4.428 4.350 0.001 0.000 0.189 29 E C 0.784 177.422 176.600 0.063 0.000 1.054 29 E CA 0.414 56.863 56.400 0.081 0.000 0.874 29 E CB 0.917 30.678 29.700 0.101 0.000 1.011 29 E HN 0.517 nan 8.360 nan 0.000 0.474 30 G N 1.017 109.856 108.800 0.065 0.000 2.157 30 G HA2 -0.272 3.689 3.960 0.001 0.000 0.239 30 G HA3 -0.272 3.689 3.960 0.001 0.000 0.239 30 G C 0.518 175.438 174.900 0.034 0.000 0.982 30 G CA 0.080 45.208 45.100 0.045 0.000 0.650 30 G HN 0.497 nan 8.290 nan 0.000 0.527 31 A N -0.074 122.772 122.820 0.044 0.000 2.351 31 A HA 0.638 4.958 4.320 0.001 0.000 0.257 31 A C 0.659 178.264 177.584 0.034 0.000 1.087 31 A CA 0.535 52.580 52.037 0.014 0.000 0.798 31 A CB 0.446 19.436 19.000 -0.016 0.000 1.033 31 A HN 0.596 nan 8.150 nan 0.000 0.488 32 K N 1.981 122.388 120.400 0.012 0.000 2.273 32 K HA 0.429 4.749 4.320 0.001 0.000 0.287 32 K C -1.206 175.414 176.600 0.033 0.000 1.089 32 K CA -0.203 56.099 56.287 0.026 0.000 0.909 32 K CB 0.195 32.704 32.500 0.015 0.000 1.123 32 K HN 0.413 nan 8.250 nan 0.000 0.473 33 V N 6.771 126.726 119.914 0.068 0.000 2.427 33 V HA 0.351 4.471 4.120 0.001 0.000 0.286 33 V C 0.055 176.202 176.094 0.088 0.000 1.034 33 V CA -0.747 61.610 62.300 0.095 0.000 0.893 33 V CB 1.346 33.260 31.823 0.153 0.000 0.982 33 V HN 0.649 nan 8.190 nan 0.000 0.452 34 I N 4.454 125.079 120.570 0.093 0.000 2.359 34 I HA 0.613 4.783 4.170 0.001 0.000 0.284 34 I C 0.358 176.533 176.117 0.097 0.000 1.018 34 I CA -0.341 61.025 61.300 0.109 0.000 1.173 34 I CB 1.413 39.518 38.000 0.175 0.000 1.326 34 I HN 0.659 nan 8.210 nan 0.000 0.462 35 A N 4.776 127.631 122.820 0.058 0.000 2.260 35 A HA 0.761 5.081 4.320 0.001 0.000 0.314 35 A C 0.128 177.696 177.584 -0.027 0.000 1.257 35 A CA -0.397 51.658 52.037 0.029 0.000 0.871 35 A CB 0.663 19.676 19.000 0.022 0.000 1.166 35 A HN 0.682 nan 8.150 nan 0.000 0.522 36 T N -0.372 114.151 114.554 -0.053 0.000 2.908 36 T HA 0.783 5.134 4.350 0.001 0.000 0.290 36 T C -1.033 173.615 174.700 -0.087 0.000 1.034 36 T CA -0.589 61.442 62.100 -0.114 0.000 1.010 36 T CB 2.108 70.861 68.868 -0.193 0.000 1.068 36 T HN 0.634 nan 8.240 nan 0.000 0.481 37 D N 0.336 120.682 120.400 -0.090 0.000 2.671 37 D HA 0.192 4.832 4.640 0.001 0.000 0.273 37 D C 0.884 177.148 176.300 -0.061 0.000 1.264 37 D CA -0.567 53.394 54.000 -0.065 0.000 0.788 37 D CB 1.940 42.711 40.800 -0.049 0.000 1.324 37 D HN 0.696 nan 8.370 nan 0.000 0.424 38 I N -0.943 119.602 120.570 -0.042 0.000 2.876 38 I HA 0.176 4.347 4.170 0.001 0.000 0.264 38 I C 0.798 176.900 176.117 -0.025 0.000 1.204 38 I CA 0.192 61.471 61.300 -0.033 0.000 1.485 38 I CB -0.100 37.888 38.000 -0.020 0.000 1.103 38 I HN -0.017 nan 8.210 nan 0.000 0.446 39 N N 2.945 121.633 118.700 -0.021 0.000 2.555 39 N HA -0.020 4.721 4.740 0.001 0.000 0.244 39 N C 0.863 176.363 175.510 -0.018 0.000 1.114 39 N CA 0.269 53.311 53.050 -0.014 0.000 0.963 39 N CB 0.499 38.981 38.487 -0.008 0.000 1.276 39 N HN 0.430 nan 8.380 nan 0.000 0.510 40 E N 1.917 122.107 120.200 -0.018 0.000 2.051 40 E HA -0.202 4.149 4.350 0.001 0.000 0.192 40 E C 1.364 177.958 176.600 -0.010 0.000 0.991 40 E CA 1.615 58.004 56.400 -0.018 0.000 0.799 40 E CB 0.153 29.842 29.700 -0.018 0.000 0.748 40 E HN 0.665 nan 8.360 nan 0.000 0.449 41 S N -0.208 115.489 115.700 -0.006 0.000 2.368 41 S HA -0.157 4.313 4.470 0.001 0.000 0.224 41 S C 2.145 176.747 174.600 0.003 0.000 1.029 41 S CA 1.303 59.502 58.200 -0.000 0.000 0.988 41 S CB -0.187 63.013 63.200 0.001 0.000 0.838 41 S HN 0.081 nan 8.310 nan 0.000 0.462 42 K N 0.897 121.298 120.400 0.001 0.000 2.062 42 K HA 0.168 4.488 4.320 0.001 0.000 0.205 42 K C 2.170 178.771 176.600 0.002 0.000 1.051 42 K CA 0.999 57.288 56.287 0.003 0.000 0.941 42 K CB -1.266 31.233 32.500 -0.002 0.000 0.719 42 K HN 0.496 nan 8.250 nan 0.000 0.440 43 L N 1.977 123.196 121.223 -0.007 0.000 2.042 43 L HA -0.190 4.151 4.340 0.001 0.000 0.210 43 L C 2.656 179.528 176.870 0.004 0.000 1.076 43 L CA 2.855 57.688 54.840 -0.011 0.000 0.749 43 L CB -1.057 40.987 42.059 -0.025 0.000 0.893 43 L HN 0.536 nan 8.230 nan 0.000 0.432 44 Q N -1.325 118.480 119.800 0.008 0.000 2.369 44 Q HA -0.144 4.196 4.340 0.001 0.000 0.206 44 Q C 1.804 177.828 176.000 0.039 0.000 0.963 44 Q CA 1.256 57.070 55.803 0.018 0.000 0.894 44 Q CB -1.081 27.664 28.738 0.011 0.000 0.965 44 Q HN 0.775 nan 8.270 nan 0.000 0.475 45 E N 0.800 121.027 120.200 0.045 0.000 2.171 45 E HA -0.141 4.210 4.350 0.001 0.000 0.197 45 E C 1.983 178.670 176.600 0.145 0.000 0.997 45 E CA 1.658 58.105 56.400 0.078 0.000 0.810 45 E CB -0.374 29.371 29.700 0.074 0.000 0.738 45 E HN 0.560 nan 8.360 nan 0.000 0.467 46 L N 0.954 122.247 121.223 0.116 0.000 2.376 46 L HA -0.105 4.236 4.340 0.001 0.000 0.219 46 L C 2.163 179.152 176.870 0.199 0.000 1.133 46 L CA 0.415 55.351 54.840 0.159 0.000 0.816 46 L CB -0.290 41.783 42.059 0.025 0.000 0.933 46 L HN 0.031 nan 8.230 nan 0.000 0.449 47 E N 1.010 121.283 120.200 0.121 0.000 2.209 47 E HA -0.212 4.139 4.350 0.001 0.000 0.196 47 E C 1.861 178.517 176.600 0.093 0.000 0.993 47 E CA 1.067 57.521 56.400 0.090 0.000 0.819 47 E CB -0.054 29.677 29.700 0.052 0.000 0.745 47 E HN 0.511 nan 8.360 nan 0.000 0.477 48 K N -0.236 120.223 120.400 0.097 0.000 2.439 48 K HA -0.056 4.264 4.320 0.001 0.000 0.197 48 K C 0.123 176.684 176.600 -0.064 0.000 1.041 48 K CA 0.271 56.553 56.287 -0.009 0.000 0.970 48 K CB 0.045 32.490 32.500 -0.090 0.000 0.773 48 K HN 0.115 nan 8.250 nan 0.000 0.479 49 Y N 1.606 121.914 120.300 0.014 0.000 2.326 49 Y HA 0.168 4.718 4.550 0.001 0.000 0.337 49 Y C -2.099 173.814 175.900 0.022 0.000 1.023 49 Y CA -3.021 55.089 58.100 0.017 0.000 1.143 49 Y CB 0.630 39.101 38.460 0.019 0.000 1.183 49 Y HN -0.047 nan 8.280 nan 0.000 0.485 50 P HA 0.032 nan 4.420 nan 0.000 0.264 50 P C 0.810 178.181 177.300 0.118 0.000 1.183 50 P CA 1.329 64.488 63.100 0.098 0.000 0.763 50 P CB 0.575 32.317 31.700 0.070 0.000 0.807 51 G N 2.219 111.073 108.800 0.090 0.000 2.195 51 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 51 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 51 G C 0.045 174.998 174.900 0.088 0.000 0.984 51 G CA -0.269 44.881 45.100 0.083 0.000 0.633 51 G HN 0.507 nan 8.290 nan 0.000 0.525 52 I N 1.916 122.546 120.570 0.101 0.000 2.354 52 I HA 0.450 4.621 4.170 0.001 0.000 0.292 52 I C 0.431 176.595 176.117 0.078 0.000 0.989 52 I CA -0.799 60.555 61.300 0.091 0.000 1.188 52 I CB 1.619 39.674 38.000 0.092 0.000 1.342 52 I HN 0.400 nan 8.210 nan 0.000 0.457 53 Q N 4.662 124.503 119.800 0.068 0.000 2.345 53 Q HA 0.691 5.031 4.340 0.001 0.000 0.268 53 Q C -0.946 175.081 176.000 0.046 0.000 1.054 53 Q CA -0.795 55.042 55.803 0.058 0.000 0.835 53 Q CB 2.389 31.163 28.738 0.060 0.000 1.339 53 Q HN 0.665 nan 8.270 nan 0.000 0.447 54 T N -0.481 114.089 114.554 0.027 0.000 2.912 54 T HA 0.702 5.053 4.350 0.001 0.000 0.288 54 T C -0.595 174.084 174.700 -0.035 0.000 1.030 54 T CA -0.981 61.117 62.100 -0.003 0.000 1.020 54 T CB 2.051 70.916 68.868 -0.005 0.000 1.056 54 T HN 0.718 nan 8.240 nan 0.000 0.480 55 R N 1.701 122.142 120.500 -0.099 0.000 2.535 55 R HA 0.484 4.824 4.340 0.001 0.000 0.274 55 R C -1.546 174.631 176.300 -0.205 0.000 1.090 55 R CA -0.646 55.352 56.100 -0.171 0.000 0.930 55 R CB 2.216 32.334 30.300 -0.304 0.000 1.223 55 R HN 0.660 nan 8.270 nan 0.000 0.441 56 V N 5.165 124.989 119.914 -0.150 0.000 2.585 56 V HA 0.213 4.333 4.120 0.001 0.000 0.296 56 V C -0.100 175.889 176.094 -0.175 0.000 1.035 56 V CA -0.030 62.193 62.300 -0.129 0.000 1.084 56 V CB 0.841 32.617 31.823 -0.078 0.000 0.953 56 V HN 0.562 nan 8.190 nan 0.000 0.483 57 L N 4.559 125.689 121.223 -0.156 0.000 2.543 57 L HA 0.544 4.885 4.340 0.001 0.000 0.265 57 L C -1.019 175.805 176.870 -0.077 0.000 0.945 57 L CA -0.260 54.494 54.840 -0.144 0.000 0.869 57 L CB 2.063 43.983 42.059 -0.232 0.000 1.294 57 L HN 0.650 nan 8.230 nan 0.000 0.405 58 D N 3.328 123.699 120.400 -0.048 0.000 2.347 58 D HA 0.190 4.830 4.640 0.001 0.000 0.235 58 D C 1.083 177.370 176.300 -0.022 0.000 1.149 58 D CA -0.066 53.914 54.000 -0.033 0.000 0.850 58 D CB 1.744 42.528 40.800 -0.026 0.000 1.061 58 D HN 0.476 nan 8.370 nan 0.000 0.487 59 V N 2.122 122.021 119.914 -0.024 0.000 3.444 59 V HA -0.038 4.082 4.120 0.001 0.000 0.271 59 V C 1.509 177.589 176.094 -0.025 0.000 1.188 59 V CA 1.572 63.867 62.300 -0.009 0.000 1.168 59 V CB -1.157 30.660 31.823 -0.010 0.000 0.810 59 V HN 0.639 nan 8.190 nan 0.000 0.500 60 T N -3.603 110.925 114.554 -0.043 0.000 3.081 60 T HA 0.245 4.596 4.350 0.001 0.000 0.250 60 T C 0.647 175.332 174.700 -0.025 0.000 1.100 60 T CA -0.170 61.899 62.100 -0.051 0.000 1.038 60 T CB -0.084 68.729 68.868 -0.092 0.000 0.962 60 T HN 0.320 nan 8.240 nan 0.000 0.516 61 K N 2.332 122.723 120.400 -0.015 0.000 2.300 61 K HA 0.392 4.712 4.320 0.001 0.000 0.264 61 K C 0.967 177.566 176.600 -0.002 0.000 1.083 61 K CA -0.588 55.695 56.287 -0.006 0.000 0.958 61 K CB 1.338 33.835 32.500 -0.005 0.000 1.318 61 K HN 0.284 nan 8.250 nan 0.000 0.448 62 K N 1.185 121.580 120.400 -0.009 0.000 2.074 62 K HA -0.256 4.064 4.320 0.001 0.000 0.209 62 K C 1.837 178.425 176.600 -0.019 0.000 1.048 62 K CA 1.695 57.968 56.287 -0.024 0.000 0.926 62 K CB 0.234 32.719 32.500 -0.025 0.000 0.713 62 K HN 0.140 nan 8.250 nan 0.000 0.444 63 K N 0.620 121.015 120.400 -0.009 0.000 2.057 63 K HA -0.132 4.188 4.320 0.001 0.000 0.207 63 K C 2.128 178.732 176.600 0.006 0.000 1.049 63 K CA 1.928 58.212 56.287 -0.006 0.000 0.931 63 K CB -0.301 32.197 32.500 -0.002 0.000 0.714 63 K HN 0.516 nan 8.250 nan 0.000 0.440 64 Q N -0.505 119.304 119.800 0.016 0.000 2.046 64 Q HA -0.020 4.320 4.340 0.001 0.000 0.200 64 Q C 2.306 178.359 176.000 0.088 0.000 0.975 64 Q CA 1.997 57.822 55.803 0.037 0.000 0.836 64 Q CB -0.301 28.448 28.738 0.020 0.000 0.896 64 Q HN 0.467 nan 8.270 nan 0.000 0.428 65 I N 1.239 121.857 120.570 0.081 0.000 2.163 65 I HA -0.306 3.864 4.170 0.001 0.000 0.243 65 I C 1.654 177.791 176.117 0.033 0.000 1.085 65 I CA 1.234 62.611 61.300 0.129 0.000 1.347 65 I CB -0.311 37.729 38.000 0.067 0.000 1.044 65 I HN 0.156 nan 8.210 nan 0.000 0.408 66 D N 0.373 120.748 120.400 -0.041 0.000 2.117 66 D HA -0.187 4.454 4.640 0.001 0.000 0.197 66 D C 2.264 178.513 176.300 -0.085 0.000 0.987 66 D CA 1.137 55.069 54.000 -0.114 0.000 0.829 66 D CB -0.278 40.467 40.800 -0.093 0.000 0.961 66 D HN 0.415 nan 8.370 nan 0.000 0.460 67 Q N -0.729 119.069 119.800 -0.003 0.000 2.084 67 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 67 Q C 2.022 178.077 176.000 0.093 0.000 0.978 67 Q CA 0.755 56.575 55.803 0.029 0.000 0.844 67 Q CB -0.201 28.565 28.738 0.046 0.000 0.898 67 Q HN 0.242 nan 8.270 nan 0.000 0.426 68 F N 1.324 121.259 119.950 -0.025 0.000 2.069 68 F HA -0.211 4.316 4.527 0.000 0.000 0.298 68 F C 2.138 177.946 175.800 0.013 0.000 1.113 68 F CA 1.437 59.461 58.000 0.039 0.000 1.214 68 F CB -0.882 38.185 39.000 0.113 0.000 0.978 68 F HN 0.011 nan 8.300 nan 0.000 0.474 69 A N 0.593 123.159 122.820 -0.424 0.000 1.917 69 A HA -0.268 4.053 4.320 0.001 0.000 0.219 69 A C 2.033 179.380 177.584 -0.395 0.000 1.182 69 A CA 2.037 53.568 52.037 -0.843 0.000 0.633 69 A CB -1.057 17.254 19.000 -1.148 0.000 0.819 69 A HN 0.528 nan 8.150 nan 0.000 0.448 70 N N -0.033 118.533 118.700 -0.224 0.000 2.364 70 N HA -0.105 4.635 4.740 0.001 0.000 0.183 70 N C 1.465 176.937 175.510 -0.065 0.000 1.022 70 N CA 1.316 54.290 53.050 -0.127 0.000 0.883 70 N CB -0.341 38.097 38.487 -0.081 0.000 0.965 70 N HN 0.696 nan 8.380 nan 0.000 0.438 71 E N -0.284 119.903 120.200 -0.023 0.000 2.274 71 E HA 0.011 4.362 4.350 0.001 0.000 0.194 71 E C -0.165 176.447 176.600 0.019 0.000 0.996 71 E CA 0.306 56.729 56.400 0.039 0.000 0.840 71 E CB 0.448 30.239 29.700 0.153 0.000 0.772 71 E HN 0.008 nan 8.360 nan 0.000 0.491 72 V N 1.780 121.671 119.914 -0.038 0.000 2.383 72 V HA 0.014 4.134 4.120 0.001 0.000 0.275 72 V C 1.077 177.162 176.094 -0.016 0.000 1.036 72 V CA -0.044 62.248 62.300 -0.014 0.000 0.889 72 V CB 1.451 33.270 31.823 -0.007 0.000 0.985 72 V HN 0.153 nan 8.190 nan 0.000 0.459 73 E N 5.437 125.636 120.200 -0.002 0.000 2.112 73 E HA -0.022 4.329 4.350 0.001 0.000 0.190 73 E C 0.739 177.334 176.600 -0.008 0.000 0.979 73 E CA 0.644 57.039 56.400 -0.008 0.000 0.814 73 E CB 0.381 30.080 29.700 -0.001 0.000 0.762 73 E HN 0.783 nan 8.360 nan 0.000 0.460 74 R N -0.254 120.245 120.500 -0.002 0.000 2.664 74 R HA 0.483 4.823 4.340 0.001 0.000 0.266 74 R C -1.180 175.113 176.300 -0.012 0.000 1.046 74 R CA -0.957 55.140 56.100 -0.006 0.000 0.885 74 R CB 0.759 31.051 30.300 -0.014 0.000 1.254 74 R HN 0.107 nan 8.270 nan 0.000 0.465 75 L N -1.644 119.566 121.223 -0.021 0.000 2.403 75 L HA 0.663 5.004 4.340 0.001 0.000 0.253 75 L C -0.880 175.950 176.870 -0.068 0.000 1.045 75 L CA -1.084 53.720 54.840 -0.060 0.000 0.845 75 L CB 2.444 44.436 42.059 -0.112 0.000 1.447 75 L HN 0.597 nan 8.230 nan 0.000 0.411 76 D N -0.110 120.235 120.400 -0.091 0.000 2.463 76 D HA 0.224 4.864 4.640 0.001 0.000 0.237 76 D C 0.009 176.236 176.300 -0.120 0.000 1.013 76 D CA 0.990 54.931 54.000 -0.098 0.000 0.910 76 D CB 1.741 42.479 40.800 -0.104 0.000 1.080 76 D HN 0.259 nan 8.370 nan 0.000 0.498 77 V N 1.924 121.748 119.914 -0.151 0.000 2.638 77 V HA 0.339 4.460 4.120 0.001 0.000 0.306 77 V C -0.942 175.064 176.094 -0.146 0.000 1.052 77 V CA -0.945 61.256 62.300 -0.164 0.000 0.885 77 V CB 2.768 34.438 31.823 -0.254 0.000 0.999 77 V HN -0.029 nan 8.190 nan 0.000 0.424 78 L N 5.064 126.226 121.223 -0.100 0.000 2.313 78 L HA 0.706 5.047 4.340 0.001 0.000 0.283 78 L C -1.370 175.560 176.870 0.099 0.000 1.013 78 L CA -0.148 54.650 54.840 -0.069 0.000 0.816 78 L CB 1.334 43.319 42.059 -0.123 0.000 1.236 78 L HN 0.568 nan 8.230 nan 0.000 0.419 79 F N 5.372 125.299 119.950 -0.039 0.000 2.366 79 F HA 0.502 5.029 4.527 0.000 0.000 0.366 79 F C -0.383 175.436 175.800 0.031 0.000 1.096 79 F CA -1.212 56.809 58.000 0.035 0.000 1.060 79 F CB 0.508 39.596 39.000 0.147 0.000 1.282 79 F HN 0.505 nan 8.300 nan 0.000 0.450 80 N N 5.714 124.490 118.700 0.126 0.000 2.402 80 N HA 0.171 4.911 4.740 0.001 0.000 0.252 80 N C 0.673 176.053 175.510 -0.217 0.000 1.118 80 N CA 0.075 53.098 53.050 -0.045 0.000 0.945 80 N CB 1.972 40.481 38.487 0.036 0.000 1.147 80 N HN 0.451 nan 8.380 nan 0.000 0.495 81 V N 0.845 120.537 119.914 -0.369 0.000 3.212 81 V HA 0.154 4.274 4.120 0.001 0.000 0.244 81 V C 1.112 177.102 176.094 -0.174 0.000 1.151 81 V CA 0.083 62.130 62.300 -0.421 0.000 1.119 81 V CB -0.218 31.221 31.823 -0.640 0.000 0.838 81 V HN 0.639 nan 8.190 nan 0.000 0.470 82 A N 0.815 123.562 122.820 -0.122 0.000 2.567 82 A HA 0.507 4.828 4.320 0.001 0.000 0.240 82 A C 0.600 178.182 177.584 -0.003 0.000 1.053 82 A CA 1.193 53.200 52.037 -0.051 0.000 0.755 82 A CB -0.582 18.390 19.000 -0.046 0.000 0.978 82 A HN 0.763 nan 8.150 nan 0.000 0.507 83 G N 0.409 109.242 108.800 0.055 0.000 2.655 83 G HA2 0.503 4.463 3.960 0.001 0.000 0.296 83 G HA3 0.503 4.463 3.960 0.001 0.000 0.296 83 G C -1.399 173.646 174.900 0.241 0.000 1.485 83 G CA -0.598 44.581 45.100 0.131 0.000 0.869 83 G HN 1.014 nan 8.290 nan 0.000 0.540 84 F N 1.785 121.825 119.950 0.150 0.000 2.492 84 F HA 0.732 5.259 4.527 0.001 0.000 0.327 84 F C -0.451 175.463 175.800 0.190 0.000 1.079 84 F CA -1.081 57.031 58.000 0.186 0.000 0.967 84 F CB 2.412 41.609 39.000 0.328 0.000 1.169 84 F HN 0.353 nan 8.300 nan 0.000 0.472 85 V N 5.940 125.318 119.914 -0.894 0.000 2.293 85 V HA 0.188 4.308 4.120 0.001 0.000 0.275 85 V C 0.001 175.511 176.094 -0.973 0.000 1.021 85 V CA -0.674 61.084 62.300 -0.902 0.000 0.815 85 V CB 0.425 31.708 31.823 -0.900 0.000 1.025 85 V HN 0.761 nan 8.190 nan 0.000 0.448 86 H N 4.111 122.873 119.070 -0.514 0.000 2.652 86 H HA 0.272 4.829 4.556 0.000 0.000 0.349 86 H C -0.736 174.566 175.328 -0.045 0.000 1.099 86 H CA -0.284 55.686 56.048 -0.130 0.000 1.417 86 H CB 0.929 30.805 29.762 0.190 0.000 1.457 86 H HN 0.804 nan 8.280 nan 0.000 0.568 87 H N 3.200 121.859 119.070 -0.686 0.000 2.556 87 H HA 0.448 5.004 4.556 0.001 0.000 0.310 87 H C -0.399 174.656 175.328 -0.455 0.000 1.057 87 H CA 0.587 56.385 56.048 -0.417 0.000 1.264 87 H CB 0.338 29.944 29.762 -0.261 0.000 1.404 87 H HN 0.956 nan 8.280 nan 0.000 0.462 88 G N 2.704 111.186 108.800 -0.529 0.000 2.347 88 G HA2 0.217 4.177 3.960 0.001 0.000 0.303 88 G HA3 0.217 4.177 3.960 0.001 0.000 0.303 88 G C -0.438 174.429 174.900 -0.056 0.000 1.481 88 G CA -0.525 44.416 45.100 -0.265 0.000 0.914 88 G HN 0.793 nan 8.290 nan 0.000 0.638 89 T N -1.928 112.616 114.554 -0.015 0.000 2.732 89 T HA 0.447 4.797 4.350 0.001 0.000 0.287 89 T C 1.717 176.486 174.700 0.115 0.000 0.993 89 T CA 0.584 62.711 62.100 0.045 0.000 0.966 89 T CB 1.310 70.193 68.868 0.025 0.000 1.047 89 T HN 1.637 nan 8.240 nan 0.000 0.527 90 V N 0.727 120.707 119.914 0.110 0.000 2.380 90 V HA -0.112 4.008 4.120 0.001 0.000 0.251 90 V C 2.372 178.511 176.094 0.075 0.000 1.063 90 V CA 1.889 64.256 62.300 0.111 0.000 1.055 90 V CB -1.003 30.855 31.823 0.059 0.000 0.657 90 V HN 0.773 nan 8.190 nan 0.000 0.455 91 L N -0.543 120.714 121.223 0.057 0.000 2.291 91 L HA -0.052 4.288 4.340 0.001 0.000 0.214 91 L C 2.025 178.937 176.870 0.070 0.000 1.120 91 L CA 1.270 56.137 54.840 0.045 0.000 0.799 91 L CB -0.595 41.483 42.059 0.031 0.000 0.925 91 L HN 0.339 nan 8.230 nan 0.000 0.446 92 D N -0.761 119.701 120.400 0.103 0.000 2.347 92 D HA 0.007 4.647 4.640 0.001 0.000 0.213 92 D C 0.527 176.964 176.300 0.228 0.000 0.985 92 D CA 0.371 54.458 54.000 0.146 0.000 0.879 92 D CB 0.118 41.001 40.800 0.138 0.000 0.919 92 D HN 0.259 nan 8.370 nan 0.000 0.526 93 C N 3.258 122.681 119.300 0.205 0.000 2.442 93 C HA 0.186 4.646 4.460 0.001 0.000 0.362 93 C C 0.835 175.888 174.990 0.104 0.000 1.242 93 C CA -0.793 58.326 59.018 0.168 0.000 1.741 93 C CB -0.125 27.761 27.740 0.244 0.000 2.378 93 C HN 0.110 nan 8.230 nan 0.000 0.549 94 E N 1.971 122.221 120.200 0.084 0.000 2.312 94 E HA 0.130 4.480 4.350 0.001 0.000 0.259 94 E C 0.999 177.650 176.600 0.085 0.000 1.122 94 E CA -0.338 56.100 56.400 0.064 0.000 0.922 94 E CB 0.609 30.343 29.700 0.058 0.000 1.109 94 E HN 0.616 nan 8.360 nan 0.000 0.442 95 E N 1.010 121.250 120.200 0.065 0.000 2.118 95 E HA -0.246 4.104 4.350 0.001 0.000 0.195 95 E C 2.026 178.714 176.600 0.147 0.000 0.992 95 E CA 1.864 58.323 56.400 0.098 0.000 0.804 95 E CB -0.115 29.619 29.700 0.056 0.000 0.741 95 E HN 0.517 nan 8.360 nan 0.000 0.458 96 K N 1.625 122.084 120.400 0.098 0.000 2.063 96 K HA -0.217 4.103 4.320 0.001 0.000 0.208 96 K C 1.610 178.275 176.600 0.109 0.000 1.048 96 K CA 2.010 58.353 56.287 0.094 0.000 0.928 96 K CB -0.875 31.651 32.500 0.044 0.000 0.713 96 K HN 0.100 nan 8.250 nan 0.000 0.442 97 D N -1.026 119.411 120.400 0.063 0.000 2.117 97 D HA -0.156 4.485 4.640 0.001 0.000 0.197 97 D C 1.829 178.182 176.300 0.088 0.000 0.987 97 D CA 0.918 54.904 54.000 -0.024 0.000 0.829 97 D CB -0.317 40.300 40.800 -0.305 0.000 0.961 97 D HN 0.687 nan 8.370 nan 0.000 0.460 98 W N 2.177 123.461 121.300 -0.027 0.000 2.354 98 W HA -0.158 4.502 4.660 0.000 0.000 0.315 98 W C 1.292 177.848 176.519 0.061 0.000 1.206 98 W CA 1.181 58.535 57.345 0.015 0.000 1.290 98 W CB 0.010 29.474 29.460 0.008 0.000 1.152 98 W HN -0.079 nan 8.180 nan 0.000 0.489 99 D N -0.166 120.392 120.400 0.263 0.000 2.117 99 D HA -0.177 4.464 4.640 0.001 0.000 0.198 99 D C 1.850 178.203 176.300 0.088 0.000 0.982 99 D CA 1.316 55.410 54.000 0.157 0.000 0.828 99 D CB -1.089 39.819 40.800 0.180 0.000 0.967 99 D HN 0.125 nan 8.370 nan 0.000 0.464 100 F N 1.701 121.645 119.950 -0.010 0.000 2.095 100 F HA -0.230 4.297 4.527 0.000 0.000 0.298 100 F C 2.450 178.231 175.800 -0.031 0.000 1.104 100 F CA 1.361 59.338 58.000 -0.038 0.000 1.232 100 F CB -0.062 38.893 39.000 -0.075 0.000 0.987 100 F HN -0.177 nan 8.300 nan 0.000 0.475 101 S N 0.134 115.928 115.700 0.156 0.000 2.368 101 S HA -0.155 4.315 4.470 0.001 0.000 0.224 101 S C 2.015 176.539 174.600 -0.127 0.000 1.029 101 S CA 1.301 59.541 58.200 0.066 0.000 0.988 101 S CB -0.228 63.051 63.200 0.132 0.000 0.838 101 S HN 0.303 nan 8.310 nan 0.000 0.462 102 M N 1.772 121.235 119.600 -0.228 0.000 2.117 102 M HA -0.044 4.436 4.480 0.001 0.000 0.262 102 M C 1.678 177.898 176.300 -0.133 0.000 1.065 102 M CA 1.193 56.356 55.300 -0.228 0.000 1.114 102 M CB -1.508 30.934 32.600 -0.263 0.000 1.361 102 M HN 0.249 nan 8.290 nan 0.000 0.408 103 N N 0.639 119.259 118.700 -0.134 0.000 2.080 103 N HA -0.129 4.611 4.740 0.001 0.000 0.189 103 N C 1.730 177.142 175.510 -0.163 0.000 1.036 103 N CA 1.082 54.057 53.050 -0.125 0.000 0.846 103 N CB -0.580 37.828 38.487 -0.131 0.000 1.015 103 N HN 0.219 nan 8.380 nan 0.000 0.423 104 L N 1.302 122.357 121.223 -0.279 0.000 2.109 104 L HA 0.038 4.378 4.340 0.001 0.000 0.207 104 L C 1.198 178.002 176.870 -0.111 0.000 1.086 104 L CA 1.634 56.325 54.840 -0.249 0.000 0.760 104 L CB -0.496 41.310 42.059 -0.422 0.000 0.910 104 L HN 0.047 nan 8.230 nan 0.000 0.437 105 N N -1.676 116.974 118.700 -0.083 0.000 2.409 105 N HA 0.037 4.777 4.740 0.001 0.000 0.174 105 N C 1.406 176.891 175.510 -0.042 0.000 1.037 105 N CA 1.351 54.379 53.050 -0.037 0.000 0.898 105 N CB 0.408 38.881 38.487 -0.023 0.000 1.010 105 N HN 0.287 nan 8.380 nan 0.000 0.445 106 V N -0.538 119.349 119.914 -0.046 0.000 3.058 106 V HA 0.193 4.314 4.120 0.001 0.000 0.233 106 V C 2.090 178.209 176.094 0.042 0.000 1.255 106 V CA 0.025 62.316 62.300 -0.015 0.000 1.267 106 V CB -0.027 31.773 31.823 -0.039 0.000 1.049 106 V HN -0.026 nan 8.190 nan 0.000 0.486 107 R N 1.602 122.125 120.500 0.038 0.000 2.091 107 R HA -0.188 4.152 4.340 0.001 0.000 0.238 107 R C 2.612 178.982 176.300 0.116 0.000 1.136 107 R CA 1.994 58.167 56.100 0.121 0.000 0.959 107 R CB -0.309 30.038 30.300 0.078 0.000 0.856 107 R HN 0.703 nan 8.270 nan 0.000 0.437 108 S N 0.438 116.157 115.700 0.032 0.000 2.368 108 S HA -0.272 4.198 4.470 0.001 0.000 0.226 108 S C 2.051 176.669 174.600 0.029 0.000 1.044 108 S CA 1.829 60.035 58.200 0.011 0.000 1.062 108 S CB -0.456 62.733 63.200 -0.019 0.000 0.931 108 S HN 0.336 nan 8.310 nan 0.000 0.440 109 M N -0.000 119.630 119.600 0.050 0.000 2.132 109 M HA -0.028 4.452 4.480 0.001 0.000 0.263 109 M C 2.332 178.685 176.300 0.088 0.000 1.065 109 M CA 1.979 57.317 55.300 0.064 0.000 1.122 109 M CB -0.655 31.983 32.600 0.063 0.000 1.365 109 M HN 0.530 nan 8.290 nan 0.000 0.411 110 Y N 1.662 121.973 120.300 0.019 0.000 2.128 110 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 110 Y C 1.852 177.767 175.900 0.025 0.000 1.154 110 Y CA 1.680 59.793 58.100 0.022 0.000 1.149 110 Y CB -0.718 37.750 38.460 0.013 0.000 0.976 110 Y HN 0.086 nan 8.280 nan 0.000 0.505 111 L N -0.598 120.370 121.223 -0.425 0.000 2.083 111 L HA -0.239 4.101 4.340 0.001 0.000 0.209 111 L C 2.544 179.294 176.870 -0.202 0.000 1.083 111 L CA 1.177 55.742 54.840 -0.458 0.000 0.752 111 L CB -0.544 41.377 42.059 -0.230 0.000 0.899 111 L HN 0.315 nan 8.230 nan 0.000 0.433 112 M N -0.516 119.059 119.600 -0.041 0.000 2.099 112 M HA -0.150 4.330 4.480 0.001 0.000 0.262 112 M C 2.389 178.768 176.300 0.131 0.000 1.067 112 M CA 1.796 57.168 55.300 0.120 0.000 1.124 112 M CB -0.718 31.965 32.600 0.137 0.000 1.353 112 M HN 0.202 nan 8.290 nan 0.000 0.410 113 I N 0.031 120.626 120.570 0.040 0.000 2.179 113 I HA -0.326 3.844 4.170 0.001 0.000 0.242 113 I C 2.579 178.674 176.117 -0.037 0.000 1.088 113 I CA 1.327 62.644 61.300 0.027 0.000 1.357 113 I CB -0.475 37.548 38.000 0.038 0.000 1.051 113 I HN 0.331 nan 8.210 nan 0.000 0.409 114 K N 1.346 121.676 120.400 -0.117 0.000 2.148 114 K HA -0.144 4.176 4.320 0.001 0.000 0.204 114 K C 2.125 178.622 176.600 -0.172 0.000 1.050 114 K CA 1.314 57.512 56.287 -0.149 0.000 0.942 114 K CB -0.025 32.332 32.500 -0.238 0.000 0.724 114 K HN 0.292 nan 8.250 nan 0.000 0.446 115 A N 0.028 122.728 122.820 -0.200 0.000 1.929 115 A HA -0.033 4.288 4.320 0.001 0.000 0.216 115 A C 1.646 178.969 177.584 -0.435 0.000 1.176 115 A CA 1.004 52.842 52.037 -0.332 0.000 0.628 115 A CB -0.375 18.372 19.000 -0.423 0.000 0.816 115 A HN 0.345 nan 8.150 nan 0.000 0.444 116 F N -1.710 118.152 119.950 -0.148 0.000 2.559 116 F HA 0.156 4.684 4.527 0.000 0.000 0.286 116 F C 1.789 177.496 175.800 -0.155 0.000 1.108 116 F CA 0.290 58.197 58.000 -0.155 0.000 1.436 116 F CB -0.207 38.704 39.000 -0.148 0.000 1.130 116 F HN 0.180 nan 8.300 nan 0.000 0.584 117 L N 1.910 123.125 121.223 -0.014 0.000 2.021 117 L HA -0.153 4.188 4.340 0.001 0.000 0.215 117 L C -0.825 175.944 176.870 -0.167 0.000 1.074 117 L CA 2.434 57.189 54.840 -0.143 0.000 0.760 117 L CB -1.854 40.041 42.059 -0.274 0.000 0.889 117 L HN -0.072 nan 8.230 nan 0.000 0.433 118 P HA -0.207 nan 4.420 nan 0.000 0.216 118 P C 1.429 178.674 177.300 -0.091 0.000 1.150 118 P CA 1.736 64.762 63.100 -0.124 0.000 0.843 118 P CB -0.082 31.549 31.700 -0.115 0.000 0.787 119 K N -0.864 119.491 120.400 -0.077 0.000 2.020 119 K HA -0.151 4.169 4.320 0.001 0.000 0.212 119 K C 2.142 178.718 176.600 -0.040 0.000 1.050 119 K CA 1.781 58.041 56.287 -0.045 0.000 0.929 119 K CB -0.598 31.900 32.500 -0.003 0.000 0.714 119 K HN 0.194 nan 8.250 nan 0.000 0.443 120 M N 0.818 120.390 119.600 -0.047 0.000 2.117 120 M HA -0.170 4.310 4.480 0.001 0.000 0.262 120 M C 2.229 178.494 176.300 -0.058 0.000 1.065 120 M CA 1.558 56.825 55.300 -0.054 0.000 1.114 120 M CB -0.442 32.117 32.600 -0.068 0.000 1.361 120 M HN 0.109 nan 8.290 nan 0.000 0.408 121 L N -0.085 121.089 121.223 -0.083 0.000 2.042 121 L HA -0.177 4.163 4.340 0.001 0.000 0.210 121 L C 2.810 179.664 176.870 -0.025 0.000 1.076 121 L CA 1.235 56.043 54.840 -0.053 0.000 0.749 121 L CB -0.997 41.019 42.059 -0.072 0.000 0.893 121 L HN 0.320 nan 8.230 nan 0.000 0.432 122 A N 0.222 123.023 122.820 -0.032 0.000 2.070 122 A HA -0.201 4.119 4.320 0.001 0.000 0.220 122 A C 2.122 179.696 177.584 -0.018 0.000 1.159 122 A CA 1.467 53.491 52.037 -0.022 0.000 0.656 122 A CB -0.448 18.536 19.000 -0.028 0.000 0.800 122 A HN 0.685 nan 8.150 nan 0.000 0.453 123 Q N -1.075 118.712 119.800 -0.021 0.000 2.319 123 Q HA 0.189 4.529 4.340 0.001 0.000 0.202 123 Q C -0.170 175.823 176.000 -0.012 0.000 0.896 123 Q CA 0.198 55.991 55.803 -0.017 0.000 0.942 123 Q CB -0.195 28.530 28.738 -0.021 0.000 1.083 123 Q HN 0.476 nan 8.270 nan 0.000 0.510 124 K N 0.552 120.947 120.400 -0.008 0.000 3.035 124 K HA -0.183 4.137 4.320 0.001 0.000 0.262 124 K C -0.747 175.851 176.600 -0.003 0.000 1.024 124 K CA 0.901 57.188 56.287 0.001 0.000 0.748 124 K CB -1.764 30.739 32.500 0.006 0.000 1.247 124 K HN 0.348 nan 8.250 nan 0.000 0.482 125 S N -1.268 114.424 115.700 -0.014 0.000 2.560 125 S HA 0.701 5.171 4.470 0.001 0.000 0.283 125 S C -0.916 173.664 174.600 -0.034 0.000 1.141 125 S CA 0.019 58.207 58.200 -0.020 0.000 0.902 125 S CB 2.120 65.306 63.200 -0.022 0.000 1.104 125 S HN 0.671 nan 8.310 nan 0.000 0.454 126 G N 2.484 111.261 108.800 -0.039 0.000 2.387 126 G HA2 0.485 4.445 3.960 0.001 0.000 0.294 126 G HA3 0.485 4.445 3.960 0.001 0.000 0.294 126 G C -2.259 172.608 174.900 -0.055 0.000 1.509 126 G CA -0.624 44.444 45.100 -0.053 0.000 0.806 126 G HN 0.760 nan 8.290 nan 0.000 0.546 127 N N -0.275 118.383 118.700 -0.069 0.000 2.519 127 N HA 0.512 5.252 4.740 0.001 0.000 0.291 127 N C -1.373 174.098 175.510 -0.065 0.000 1.107 127 N CA -0.568 52.438 53.050 -0.072 0.000 0.904 127 N CB 1.490 39.915 38.487 -0.104 0.000 1.500 127 N HN 0.502 nan 8.380 nan 0.000 0.510 128 I N 4.056 124.606 120.570 -0.034 0.000 2.362 128 I HA 0.462 4.632 4.170 0.001 0.000 0.289 128 I C -0.196 175.932 176.117 0.017 0.000 0.994 128 I CA -0.631 60.669 61.300 -0.000 0.000 1.158 128 I CB 1.339 39.349 38.000 0.016 0.000 1.315 128 I HN 0.397 nan 8.210 nan 0.000 0.451 129 I N 6.528 127.130 120.570 0.053 0.000 2.378 129 I HA 0.356 4.526 4.170 0.001 0.000 0.291 129 I C -0.486 175.788 176.117 0.262 0.000 0.992 129 I CA -0.571 60.775 61.300 0.077 0.000 1.154 129 I CB 1.143 39.069 38.000 -0.123 0.000 1.315 129 I HN 0.507 nan 8.210 nan 0.000 0.448 130 N N 6.847 125.667 118.700 0.200 0.000 2.361 130 N HA 0.455 5.196 4.740 0.001 0.000 0.302 130 N C -0.751 174.892 175.510 0.221 0.000 1.074 130 N CA -0.730 52.440 53.050 0.199 0.000 0.850 130 N CB 2.046 40.596 38.487 0.105 0.000 1.228 130 N HN 0.377 nan 8.380 nan 0.000 0.491 131 M N 1.204 120.920 119.600 0.193 0.000 2.156 131 M HA 0.171 4.651 4.480 0.001 0.000 0.345 131 M C 0.883 177.222 176.300 0.065 0.000 1.398 131 M CA 0.175 55.566 55.300 0.151 0.000 1.148 131 M CB 0.142 32.795 32.600 0.090 0.000 1.663 131 M HN 0.505 nan 8.290 nan 0.000 0.464 132 S N 2.332 118.064 115.700 0.054 0.000 2.869 132 S HA 0.733 5.203 4.470 0.001 0.000 0.237 132 S C -0.253 174.346 174.600 -0.002 0.000 1.077 132 S CA -0.362 57.830 58.200 -0.014 0.000 1.140 132 S CB 1.312 64.502 63.200 -0.015 0.000 1.187 132 S HN 0.747 nan 8.310 nan 0.000 0.571 133 S N -1.295 114.392 115.700 -0.023 0.000 2.597 133 S HA 0.274 4.744 4.470 0.001 0.000 0.274 133 S C 0.461 175.056 174.600 -0.008 0.000 1.132 133 S CA -0.053 58.167 58.200 0.033 0.000 0.835 133 S CB 0.739 63.969 63.200 0.051 0.000 1.092 133 S HN 1.253 nan 8.310 nan 0.000 0.457 134 V N 1.232 121.151 119.914 0.008 0.000 2.626 134 V HA 0.338 4.459 4.120 0.001 0.000 0.252 134 V C 1.177 177.147 176.094 -0.206 0.000 1.067 134 V CA 1.548 63.770 62.300 -0.130 0.000 1.081 134 V CB -1.335 30.348 31.823 -0.233 0.000 0.686 134 V HN 1.161 nan 8.190 nan 0.000 0.468 135 A N 1.188 123.946 122.820 -0.103 0.000 2.666 135 A HA 0.635 4.955 4.320 0.001 0.000 0.301 135 A C 0.671 178.204 177.584 -0.086 0.000 1.470 135 A CA 0.721 52.733 52.037 -0.041 0.000 1.159 135 A CB -0.886 18.238 19.000 0.208 0.000 1.116 135 A HN 1.323 nan 8.150 nan 0.000 0.548 136 S N -0.042 115.599 115.700 -0.098 0.000 2.928 136 S HA 0.182 4.652 4.470 0.001 0.000 0.297 136 S C 0.942 175.497 174.600 -0.075 0.000 1.251 136 S CA 0.297 58.435 58.200 -0.102 0.000 1.189 136 S CB -0.419 62.712 63.200 -0.113 0.000 1.392 136 S HN 1.361 nan 8.310 nan 0.000 0.485 137 S N 0.361 116.023 115.700 -0.063 0.000 2.515 137 S HA 0.049 4.520 4.470 0.001 0.000 0.231 137 S C 1.676 176.241 174.600 -0.058 0.000 0.987 137 S CA 0.964 59.135 58.200 -0.048 0.000 0.936 137 S CB -0.669 62.510 63.200 -0.036 0.000 0.766 137 S HN 0.742 nan 8.310 nan 0.000 0.528 138 V N 1.899 121.767 119.914 -0.077 0.000 2.323 138 V HA 0.048 4.169 4.120 0.001 0.000 0.244 138 V C 1.035 177.060 176.094 -0.114 0.000 1.041 138 V CA 1.760 64.007 62.300 -0.088 0.000 1.025 138 V CB -0.752 31.012 31.823 -0.098 0.000 0.656 138 V HN 0.859 nan 8.190 nan 0.000 0.451 139 K N -1.142 119.167 120.400 -0.151 0.000 2.578 139 K HA 0.566 4.887 4.320 0.001 0.000 0.287 139 K C -0.412 176.099 176.600 -0.148 0.000 1.010 139 K CA -0.433 55.756 56.287 -0.164 0.000 0.889 139 K CB 1.445 33.797 32.500 -0.247 0.000 1.514 139 K HN 0.060 nan 8.250 nan 0.000 0.424 140 G N 0.786 109.521 108.800 -0.109 0.000 2.353 140 G HA2 0.513 4.474 3.960 0.001 0.000 0.284 140 G HA3 0.513 4.474 3.960 0.001 0.000 0.284 140 G C -1.017 173.848 174.900 -0.059 0.000 1.172 140 G CA -0.613 44.452 45.100 -0.058 0.000 0.854 140 G HN 0.282 nan 8.290 nan 0.000 0.485 141 V N 3.146 123.058 119.914 -0.004 0.000 2.656 141 V HA 0.418 4.538 4.120 0.001 0.000 0.307 141 V C 0.506 176.662 176.094 0.104 0.000 1.051 141 V CA -0.840 61.513 62.300 0.088 0.000 0.893 141 V CB 1.753 33.653 31.823 0.128 0.000 0.999 141 V HN 0.872 nan 8.190 nan 0.000 0.426 142 V N 2.545 122.526 119.914 0.111 0.000 2.924 142 V HA 0.419 4.540 4.120 0.001 0.000 0.305 142 V C 0.818 176.925 176.094 0.022 0.000 1.073 142 V CA -0.521 61.813 62.300 0.056 0.000 1.098 142 V CB 0.469 32.317 31.823 0.042 0.000 1.000 142 V HN 0.987 nan 8.190 nan 0.000 0.484 143 N N 1.697 120.370 118.700 -0.044 0.000 2.725 143 N HA -0.165 4.576 4.740 0.001 0.000 0.249 143 N C 0.130 175.559 175.510 -0.136 0.000 1.103 143 N CA 1.078 54.015 53.050 -0.190 0.000 0.707 143 N CB -0.721 37.519 38.487 -0.412 0.000 1.043 143 N HN 0.831 nan 8.380 nan 0.000 0.553 144 R N -0.752 119.761 120.500 0.021 0.000 2.711 144 R HA 0.197 4.538 4.340 0.001 0.000 0.350 144 R C 1.152 177.556 176.300 0.175 0.000 1.146 144 R CA -0.410 55.762 56.100 0.120 0.000 1.190 144 R CB -0.557 29.867 30.300 0.206 0.000 1.312 144 R HN 0.318 nan 8.270 nan 0.000 0.635 145 C N -0.415 118.986 119.300 0.169 0.000 2.440 145 C HA -0.092 4.368 4.460 0.001 0.000 0.282 145 C C 2.484 177.606 174.990 0.221 0.000 1.223 145 C CA 1.405 60.546 59.018 0.206 0.000 1.744 145 C CB -0.613 27.272 27.740 0.242 0.000 2.061 145 C HN 0.439 nan 8.230 nan 0.000 0.456 146 V N -0.270 119.784 119.914 0.233 0.000 2.427 146 V HA -0.144 3.977 4.120 0.001 0.000 0.248 146 V C 2.070 178.156 176.094 -0.013 0.000 1.051 146 V CA 2.420 64.703 62.300 -0.029 0.000 1.048 146 V CB -0.995 30.732 31.823 -0.160 0.000 0.666 146 V HN 0.742 nan 8.190 nan 0.000 0.456 147 Y N 1.257 121.560 120.300 0.005 0.000 2.097 147 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 147 Y C 2.784 178.675 175.900 -0.016 0.000 1.152 147 Y CA 2.269 60.367 58.100 -0.004 0.000 1.136 147 Y CB -0.603 37.868 38.460 0.018 0.000 0.975 147 Y HN 0.335 nan 8.280 nan 0.000 0.498 148 S N -0.750 114.979 115.700 0.049 0.000 2.368 148 S HA -0.205 4.265 4.470 0.001 0.000 0.225 148 S C 1.933 176.475 174.600 -0.097 0.000 1.030 148 S CA 1.712 59.878 58.200 -0.057 0.000 0.999 148 S CB -0.715 62.507 63.200 0.036 0.000 0.844 148 S HN 0.583 nan 8.310 nan 0.000 0.459 149 T N 2.206 116.729 114.554 -0.051 0.000 2.684 149 T HA -0.150 4.200 4.350 0.001 0.000 0.267 149 T C 2.410 177.029 174.700 -0.134 0.000 1.036 149 T CA 1.941 64.008 62.100 -0.055 0.000 1.148 149 T CB -0.906 67.944 68.868 -0.031 0.000 0.863 149 T HN 0.782 nan 8.240 nan 0.000 0.436 150 T N 0.413 114.841 114.554 -0.210 0.000 2.821 150 T HA -0.021 4.329 4.350 0.001 0.000 0.267 150 T C 1.915 176.496 174.700 -0.199 0.000 1.046 150 T CA 0.694 62.671 62.100 -0.206 0.000 1.139 150 T CB -0.140 68.606 68.868 -0.202 0.000 0.871 150 T HN 0.097 nan 8.240 nan 0.000 0.454 151 K N 1.519 121.744 120.400 -0.292 0.000 2.217 151 K HA 0.358 4.679 4.320 0.001 0.000 0.202 151 K C 2.612 179.117 176.600 -0.159 0.000 1.051 151 K CA 1.064 57.181 56.287 -0.283 0.000 0.952 151 K CB -0.986 31.227 32.500 -0.479 0.000 0.736 151 K HN 0.533 nan 8.250 nan 0.000 0.453 152 A N 1.501 124.243 122.820 -0.130 0.000 1.877 152 A HA -0.091 4.230 4.320 0.001 0.000 0.216 152 A C 2.413 179.963 177.584 -0.056 0.000 1.186 152 A CA 2.071 54.063 52.037 -0.076 0.000 0.620 152 A CB -0.714 18.254 19.000 -0.052 0.000 0.822 152 A HN 0.256 nan 8.150 nan 0.000 0.443 153 A N -0.470 122.313 122.820 -0.061 0.000 1.917 153 A HA -0.093 4.227 4.320 0.001 0.000 0.219 153 A C 2.226 179.791 177.584 -0.031 0.000 1.182 153 A CA 2.011 54.023 52.037 -0.042 0.000 0.633 153 A CB -1.090 17.877 19.000 -0.054 0.000 0.819 153 A HN 0.457 nan 8.150 nan 0.000 0.448 154 V N 0.169 120.056 119.914 -0.045 0.000 2.392 154 V HA -0.296 3.824 4.120 0.001 0.000 0.249 154 V C 2.399 178.489 176.094 -0.006 0.000 1.059 154 V CA 2.128 64.415 62.300 -0.021 0.000 1.051 154 V CB -0.694 31.110 31.823 -0.032 0.000 0.658 154 V HN 0.598 nan 8.190 nan 0.000 0.455 155 I N 0.554 121.113 120.570 -0.018 0.000 2.252 155 I HA -0.131 4.040 4.170 0.001 0.000 0.245 155 I C 2.606 178.722 176.117 -0.001 0.000 1.102 155 I CA 1.565 62.861 61.300 -0.007 0.000 1.385 155 I CB -0.951 37.039 38.000 -0.017 0.000 1.064 155 I HN 0.398 nan 8.210 nan 0.000 0.414 156 G N 1.266 110.063 108.800 -0.005 0.000 2.440 156 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 156 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 156 G C 1.659 176.567 174.900 0.012 0.000 1.154 156 G CA 0.683 45.783 45.100 0.000 0.000 0.767 156 G HN 0.266 nan 8.290 nan 0.000 0.552 157 L N 1.019 122.253 121.223 0.019 0.000 2.046 157 L HA 0.005 4.345 4.340 0.001 0.000 0.208 157 L C 2.886 179.788 176.870 0.054 0.000 1.077 157 L CA 2.601 57.466 54.840 0.041 0.000 0.747 157 L CB -1.050 41.038 42.059 0.049 0.000 0.896 157 L HN 0.189 nan 8.230 nan 0.000 0.432 158 T N -0.156 114.424 114.554 0.043 0.000 2.652 158 T HA -0.233 4.118 4.350 0.001 0.000 0.267 158 T C 1.900 176.625 174.700 0.040 0.000 1.039 158 T CA 2.006 64.132 62.100 0.045 0.000 1.153 158 T CB -0.215 68.673 68.868 0.034 0.000 0.863 158 T HN 0.355 nan 8.240 nan 0.000 0.428 159 K N 0.805 121.220 120.400 0.025 0.000 2.097 159 K HA -0.039 4.281 4.320 0.001 0.000 0.205 159 K C 2.794 179.404 176.600 0.016 0.000 1.050 159 K CA 1.187 57.483 56.287 0.014 0.000 0.938 159 K CB -0.296 32.206 32.500 0.003 0.000 0.718 159 K HN 0.243 nan 8.250 nan 0.000 0.442 160 S N 0.863 116.578 115.700 0.025 0.000 2.353 160 S HA -0.138 4.332 4.470 0.001 0.000 0.222 160 S C 2.058 176.692 174.600 0.056 0.000 1.035 160 S CA 1.454 59.669 58.200 0.026 0.000 1.025 160 S CB -0.245 62.978 63.200 0.037 0.000 0.902 160 S HN 0.079 nan 8.310 nan 0.000 0.440 161 V N 2.254 122.239 119.914 0.119 0.000 2.343 161 V HA -0.090 4.030 4.120 0.001 0.000 0.247 161 V C 2.950 179.171 176.094 0.212 0.000 1.051 161 V CA 1.700 64.144 62.300 0.240 0.000 1.036 161 V CB -1.464 30.482 31.823 0.206 0.000 0.654 161 V HN 0.644 nan 8.190 nan 0.000 0.451 162 A N 0.068 122.949 122.820 0.102 0.000 1.902 162 A HA -0.109 4.211 4.320 0.001 0.000 0.217 162 A C 2.418 180.013 177.584 0.019 0.000 1.181 162 A CA 2.109 54.182 52.037 0.060 0.000 0.623 162 A CB -0.738 18.276 19.000 0.022 0.000 0.818 162 A HN 0.561 nan 8.150 nan 0.000 0.443 163 A N -0.384 122.427 122.820 -0.014 0.000 1.898 163 A HA -0.138 4.182 4.320 0.001 0.000 0.216 163 A C 1.798 179.300 177.584 -0.137 0.000 1.181 163 A CA 1.758 53.758 52.037 -0.062 0.000 0.620 163 A CB -0.466 18.499 19.000 -0.059 0.000 0.819 163 A HN 0.434 nan 8.150 nan 0.000 0.442 164 D N -1.360 118.906 120.400 -0.224 0.000 2.224 164 D HA -0.013 4.627 4.640 0.001 0.000 0.205 164 D C 0.387 176.198 176.300 -0.816 0.000 0.965 164 D CA 1.042 54.677 54.000 -0.608 0.000 0.852 164 D CB -0.076 40.183 40.800 -0.901 0.000 0.947 164 D HN 0.501 nan 8.370 nan 0.000 0.494 165 F N -0.321 119.624 119.950 -0.009 0.000 2.735 165 F HA 0.319 4.846 4.527 0.001 0.000 0.308 165 F C 1.594 177.383 175.800 -0.019 0.000 1.112 165 F CA -0.525 57.468 58.000 -0.011 0.000 1.235 165 F CB -0.041 38.956 39.000 -0.005 0.000 1.027 165 F HN -0.198 nan 8.300 nan 0.000 0.528 166 I N 0.425 121.029 120.570 0.058 0.000 2.335 166 I HA -0.267 3.904 4.170 0.001 0.000 0.251 166 I C 1.941 178.069 176.117 0.018 0.000 1.129 166 I CA 1.654 62.968 61.300 0.022 0.000 1.402 166 I CB 0.083 38.068 38.000 -0.026 0.000 1.069 166 I HN 0.162 nan 8.210 nan 0.000 0.424 167 Q N -0.027 119.781 119.800 0.014 0.000 2.444 167 Q HA -0.062 4.279 4.340 0.001 0.000 0.206 167 Q C 0.895 176.917 176.000 0.037 0.000 0.948 167 Q CA 0.566 56.377 55.803 0.014 0.000 0.946 167 Q CB 0.208 28.945 28.738 -0.001 0.000 1.027 167 Q HN 0.675 nan 8.270 nan 0.000 0.513 168 Q N -0.517 119.327 119.800 0.073 0.000 2.175 168 Q HA 0.244 4.585 4.340 0.001 0.000 0.225 168 Q C 0.248 176.284 176.000 0.060 0.000 0.837 168 Q CA 0.107 55.959 55.803 0.081 0.000 1.032 168 Q CB 1.034 29.858 28.738 0.144 0.000 1.137 168 Q HN 0.470 nan 8.270 nan 0.000 0.483 169 G N 1.115 109.942 108.800 0.044 0.000 2.143 169 G HA2 -0.215 3.746 3.960 0.001 0.000 0.249 169 G HA3 -0.215 3.746 3.960 0.001 0.000 0.249 169 G C 0.067 174.977 174.900 0.017 0.000 0.981 169 G CA -0.236 44.877 45.100 0.023 0.000 0.665 169 G HN 0.286 nan 8.290 nan 0.000 0.528 170 I N 0.676 121.272 120.570 0.043 0.000 2.385 170 I HA 0.524 4.695 4.170 0.001 0.000 0.294 170 I C 0.814 176.948 176.117 0.028 0.000 0.988 170 I CA -0.659 60.662 61.300 0.034 0.000 1.265 170 I CB 1.250 39.290 38.000 0.068 0.000 1.388 170 I HN 0.080 nan 8.210 nan 0.000 0.480 171 R N 3.601 124.100 120.500 -0.001 0.000 2.711 171 R HA 0.666 5.006 4.340 0.001 0.000 0.284 171 R C -1.304 174.993 176.300 -0.005 0.000 0.968 171 R CA -0.512 55.579 56.100 -0.015 0.000 0.924 171 R CB 2.365 32.639 30.300 -0.044 0.000 1.162 171 R HN 0.660 nan 8.270 nan 0.000 0.465 172 C N 2.839 122.141 119.300 0.002 0.000 2.607 172 C HA 0.524 4.984 4.460 0.001 0.000 0.350 172 C C -1.325 173.671 174.990 0.009 0.000 1.101 172 C CA -0.539 58.488 59.018 0.015 0.000 1.282 172 C CB 0.646 28.413 27.740 0.045 0.000 1.825 172 C HN 0.838 nan 8.230 nan 0.000 0.460 173 N N 2.449 121.154 118.700 0.008 0.000 2.455 173 N HA 0.742 5.482 4.740 0.001 0.000 0.278 173 N C -0.954 174.576 175.510 0.033 0.000 1.291 173 N CA -0.193 52.865 53.050 0.013 0.000 0.780 173 N CB 2.002 40.489 38.487 0.000 0.000 1.520 173 N HN 0.886 nan 8.380 nan 0.000 0.486 174 C N -1.397 117.927 119.300 0.039 0.000 2.779 174 C HA 0.809 5.269 4.460 0.001 0.000 0.314 174 C C -0.173 174.855 174.990 0.063 0.000 1.231 174 C CA -0.741 58.313 59.018 0.061 0.000 1.652 174 C CB 0.704 28.476 27.740 0.053 0.000 2.198 174 C HN 0.376 nan 8.230 nan 0.000 0.483 175 V N 0.842 120.811 119.914 0.091 0.000 2.435 175 V HA 0.452 4.573 4.120 0.001 0.000 0.290 175 V C -0.226 175.920 176.094 0.087 0.000 1.030 175 V CA -0.132 62.224 62.300 0.093 0.000 0.881 175 V CB 1.339 33.237 31.823 0.126 0.000 0.983 175 V HN 1.117 nan 8.190 nan 0.000 0.445 176 C N 6.864 126.208 119.300 0.074 0.000 2.621 176 C HA 0.432 4.893 4.460 0.001 0.000 0.272 176 C C -2.389 172.658 174.990 0.095 0.000 1.119 176 C CA -1.314 57.743 59.018 0.066 0.000 1.593 176 C CB 0.105 27.865 27.740 0.032 0.000 1.749 176 C HN 0.639 nan 8.230 nan 0.000 0.420 177 P HA 0.305 nan 4.420 nan 0.000 0.274 177 P C 0.596 178.035 177.300 0.233 0.000 1.237 177 P CA 0.443 63.634 63.100 0.152 0.000 0.793 177 P CB 0.776 32.555 31.700 0.132 0.000 0.977 178 G N 0.490 109.462 108.800 0.286 0.000 2.679 178 G HA2 0.190 4.151 3.960 0.001 0.000 0.202 178 G HA3 0.190 4.151 3.960 0.001 0.000 0.202 178 G C -0.598 174.430 174.900 0.212 0.000 1.566 178 G CA -0.215 45.160 45.100 0.459 0.000 1.074 178 G HN 0.433 nan 8.290 nan 0.000 0.564 179 T N 0.282 114.841 114.554 0.009 0.000 2.832 179 T HA 0.448 4.798 4.350 0.001 0.000 0.296 179 T C -0.246 174.367 174.700 -0.145 0.000 0.968 179 T CA -0.124 61.846 62.100 -0.217 0.000 1.107 179 T CB 1.374 69.971 68.868 -0.452 0.000 0.916 179 T HN 0.267 nan 8.240 nan 0.000 0.517 180 V N 2.864 122.658 119.914 -0.200 0.000 2.540 180 V HA 0.272 4.392 4.120 0.001 0.000 0.302 180 V C 0.066 176.054 176.094 -0.177 0.000 1.035 180 V CA -1.055 61.186 62.300 -0.099 0.000 0.873 180 V CB 1.930 33.729 31.823 -0.041 0.000 0.992 180 V HN 0.780 nan 8.190 nan 0.000 0.428 181 D N 4.122 124.498 120.400 -0.039 0.000 2.398 181 D HA 0.259 4.899 4.640 0.001 0.000 0.250 181 D C 0.388 176.659 176.300 -0.048 0.000 1.287 181 D CA 0.350 54.344 54.000 -0.009 0.000 0.992 181 D CB 0.305 41.193 40.800 0.145 0.000 1.071 181 D HN 0.839 nan 8.370 nan 0.000 0.514 182 T N 0.366 114.857 114.554 -0.105 0.000 2.907 182 T HA 0.529 4.879 4.350 0.001 0.000 0.290 182 T C -2.015 172.634 174.700 -0.085 0.000 1.066 182 T CA -1.713 60.339 62.100 -0.081 0.000 1.012 182 T CB 1.844 70.660 68.868 -0.087 0.000 1.184 182 T HN -0.159 nan 8.240 nan 0.000 0.522 183 P HA -0.057 nan 4.420 nan 0.000 0.218 183 P C 1.825 179.087 177.300 -0.063 0.000 1.149 183 P CA 1.221 64.292 63.100 -0.049 0.000 0.817 183 P CB -0.067 31.616 31.700 -0.028 0.000 0.785 184 S N -0.658 114.998 115.700 -0.074 0.000 2.387 184 S HA -0.119 4.352 4.470 0.001 0.000 0.226 184 S C 1.905 176.412 174.600 -0.155 0.000 1.026 184 S CA 0.751 58.901 58.200 -0.084 0.000 0.972 184 S CB -1.622 61.537 63.200 -0.068 0.000 0.814 184 S HN 0.012 nan 8.310 nan 0.000 0.477 185 L N 1.628 122.719 121.223 -0.219 0.000 2.042 185 L HA -0.101 4.239 4.340 0.001 0.000 0.210 185 L C 2.679 179.380 176.870 -0.283 0.000 1.076 185 L CA 1.842 56.466 54.840 -0.360 0.000 0.749 185 L CB -0.742 41.030 42.059 -0.478 0.000 0.893 185 L HN 0.214 nan 8.230 nan 0.000 0.432 186 Q N -0.127 119.571 119.800 -0.169 0.000 2.084 186 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 186 Q C 2.153 178.112 176.000 -0.068 0.000 0.978 186 Q CA 1.959 57.706 55.803 -0.094 0.000 0.844 186 Q CB -0.325 28.383 28.738 -0.050 0.000 0.898 186 Q HN 0.675 nan 8.270 nan 0.000 0.426 187 E N 0.485 120.645 120.200 -0.066 0.000 2.058 187 E HA -0.185 4.165 4.350 0.001 0.000 0.194 187 E C 2.152 178.721 176.600 -0.051 0.000 0.997 187 E CA 1.049 57.423 56.400 -0.043 0.000 0.801 187 E CB -0.095 29.590 29.700 -0.025 0.000 0.746 187 E HN 0.270 nan 8.360 nan 0.000 0.450 188 R N 0.321 120.770 120.500 -0.086 0.000 2.096 188 R HA -0.104 4.236 4.340 0.001 0.000 0.235 188 R C 2.445 178.750 176.300 0.008 0.000 1.127 188 R CA 1.076 57.138 56.100 -0.064 0.000 0.968 188 R CB -0.374 29.873 30.300 -0.088 0.000 0.861 188 R HN 0.229 nan 8.270 nan 0.000 0.440 189 I N 0.805 121.387 120.570 0.020 0.000 2.142 189 I HA -0.309 3.862 4.170 0.001 0.000 0.240 189 I C 2.669 178.807 176.117 0.035 0.000 1.078 189 I CA 1.348 62.709 61.300 0.102 0.000 1.343 189 I CB -0.274 37.770 38.000 0.074 0.000 1.046 189 I HN 0.132 nan 8.210 nan 0.000 0.405 190 Q N 1.309 121.112 119.800 0.004 0.000 2.181 190 Q HA -0.164 4.176 4.340 0.001 0.000 0.205 190 Q C 1.958 177.947 176.000 -0.019 0.000 0.980 190 Q CA 2.043 57.843 55.803 -0.005 0.000 0.862 190 Q CB -0.265 28.468 28.738 -0.009 0.000 0.905 190 Q HN 0.511 nan 8.270 nan 0.000 0.429 191 A N 0.001 122.801 122.820 -0.033 0.000 2.119 191 A HA 0.006 4.326 4.320 0.001 0.000 0.216 191 A C 0.742 178.278 177.584 -0.079 0.000 1.152 191 A CA 0.180 52.186 52.037 -0.053 0.000 0.708 191 A CB -0.139 18.822 19.000 -0.065 0.000 0.805 191 A HN 0.135 nan 8.150 nan 0.000 0.460 192 R N -1.276 119.174 120.500 -0.082 0.000 2.637 192 R HA 0.263 4.604 4.340 0.001 0.000 0.269 192 R C 1.621 177.886 176.300 -0.058 0.000 1.089 192 R CA 0.420 56.459 56.100 -0.102 0.000 1.177 192 R CB -0.044 30.190 30.300 -0.110 0.000 1.091 192 R HN 0.198 nan 8.270 nan 0.000 0.540 193 G N 0.853 109.620 108.800 -0.055 0.000 2.459 193 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 193 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 193 G C 0.643 175.529 174.900 -0.024 0.000 1.183 193 G CA 0.631 45.711 45.100 -0.033 0.000 0.776 193 G HN 0.437 nan 8.290 nan 0.000 0.552 194 N N 0.263 118.949 118.700 -0.024 0.000 2.626 194 N HA 0.332 5.072 4.740 0.001 0.000 0.242 194 N C -1.993 173.513 175.510 -0.008 0.000 1.005 194 N CA -2.004 51.038 53.050 -0.014 0.000 0.905 194 N CB 2.145 40.625 38.487 -0.012 0.000 1.128 194 N HN -0.138 nan 8.380 nan 0.000 0.512 195 P HA -0.081 nan 4.420 nan 0.000 0.220 195 P C 1.060 178.380 177.300 0.034 0.000 1.148 195 P CA 0.842 63.953 63.100 0.020 0.000 0.803 195 P CB 0.654 32.364 31.700 0.016 0.000 0.782 196 E N 0.035 120.247 120.200 0.020 0.000 2.033 196 E HA -0.249 4.102 4.350 0.001 0.000 0.199 196 E C 2.335 178.949 176.600 0.024 0.000 1.011 196 E CA 2.172 58.584 56.400 0.021 0.000 0.815 196 E CB -0.871 28.834 29.700 0.008 0.000 0.755 196 E HN 0.363 nan 8.360 nan 0.000 0.451 197 E N 0.962 121.167 120.200 0.008 0.000 2.110 197 E HA -0.090 4.260 4.350 0.001 0.000 0.193 197 E C 2.080 178.675 176.600 -0.009 0.000 0.988 197 E CA 1.658 58.055 56.400 -0.004 0.000 0.804 197 E CB -0.750 28.939 29.700 -0.018 0.000 0.745 197 E HN 0.327 nan 8.360 nan 0.000 0.458 198 A N 0.510 123.330 122.820 -0.000 0.000 1.902 198 A HA -0.139 4.181 4.320 0.001 0.000 0.217 198 A C 2.341 179.995 177.584 0.117 0.000 1.181 198 A CA 1.927 53.955 52.037 -0.014 0.000 0.623 198 A CB -0.414 18.603 19.000 0.029 0.000 0.818 198 A HN 0.452 nan 8.150 nan 0.000 0.443 199 R N -0.152 120.466 120.500 0.196 0.000 2.096 199 R HA -0.156 4.185 4.340 0.001 0.000 0.235 199 R C 1.574 178.027 176.300 0.255 0.000 1.127 199 R CA 1.787 58.073 56.100 0.310 0.000 0.968 199 R CB -0.249 30.163 30.300 0.187 0.000 0.861 199 R HN 0.566 nan 8.270 nan 0.000 0.440 200 N N 0.758 119.523 118.700 0.109 0.000 2.270 200 N HA -0.120 4.620 4.740 0.001 0.000 0.181 200 N C 0.952 176.481 175.510 0.030 0.000 1.016 200 N CA 1.216 54.298 53.050 0.053 0.000 0.870 200 N CB -0.292 38.203 38.487 0.013 0.000 0.979 200 N HN 0.258 nan 8.380 nan 0.000 0.431 201 D N 0.291 120.674 120.400 -0.029 0.000 2.117 201 D HA -0.075 4.565 4.640 0.001 0.000 0.197 201 D C 1.619 177.853 176.300 -0.110 0.000 0.987 201 D CA 0.714 54.639 54.000 -0.124 0.000 0.829 201 D CB -0.398 40.237 40.800 -0.274 0.000 0.961 201 D HN 0.187 nan 8.370 nan 0.000 0.460 202 F N 0.535 120.494 119.950 0.016 0.000 2.186 202 F HA 0.015 4.542 4.527 0.001 0.000 0.299 202 F C 2.312 178.187 175.800 0.125 0.000 1.090 202 F CA 0.495 58.491 58.000 -0.006 0.000 1.307 202 F CB -0.504 38.482 39.000 -0.024 0.000 1.019 202 F HN -0.064 nan 8.300 nan 0.000 0.489 203 L N 0.052 121.487 121.223 0.353 0.000 2.141 203 L HA -0.192 4.149 4.340 0.001 0.000 0.209 203 L C 2.769 179.655 176.870 0.026 0.000 1.094 203 L CA 1.437 56.361 54.840 0.141 0.000 0.763 203 L CB -1.028 41.017 42.059 -0.023 0.000 0.908 203 L HN 0.145 nan 8.230 nan 0.000 0.437 204 K N 0.690 121.096 120.400 0.009 0.000 2.152 204 K HA -0.200 4.121 4.320 0.001 0.000 0.206 204 K C 2.066 178.636 176.600 -0.051 0.000 1.048 204 K CA 1.597 57.873 56.287 -0.018 0.000 0.933 204 K CB -0.856 31.634 32.500 -0.015 0.000 0.721 204 K HN 0.379 nan 8.250 nan 0.000 0.447 205 R N 0.086 120.494 120.500 -0.154 0.000 2.139 205 R HA -0.065 4.275 4.340 0.001 0.000 0.243 205 R C 0.458 176.616 176.300 -0.236 0.000 1.145 205 R CA 1.050 56.902 56.100 -0.412 0.000 0.976 205 R CB 0.043 29.753 30.300 -0.983 0.000 0.866 205 R HN 0.407 nan 8.270 nan 0.000 0.449 206 Q N 0.578 120.313 119.800 -0.108 0.000 2.462 206 Q HA 0.156 4.496 4.340 0.001 0.000 0.247 206 Q C -0.027 175.970 176.000 -0.006 0.000 1.044 206 Q CA 0.021 55.805 55.803 -0.033 0.000 0.803 206 Q CB 1.743 30.492 28.738 0.018 0.000 1.190 206 Q HN 0.138 nan 8.270 nan 0.000 0.507 207 K N 0.074 120.488 120.400 0.023 0.000 2.362 207 K HA -0.074 4.246 4.320 0.001 0.000 0.200 207 K C 1.486 178.091 176.600 0.009 0.000 1.046 207 K CA 1.387 57.686 56.287 0.021 0.000 0.952 207 K CB 0.256 32.781 32.500 0.042 0.000 0.753 207 K HN 0.540 nan 8.250 nan 0.000 0.466 208 T N -2.669 111.890 114.554 0.009 0.000 3.160 208 T HA 0.102 4.452 4.350 0.001 0.000 0.257 208 T C 1.423 176.103 174.700 -0.033 0.000 1.147 208 T CA 0.546 62.644 62.100 -0.004 0.000 1.064 208 T CB 0.120 68.991 68.868 0.006 0.000 0.949 208 T HN 0.336 nan 8.240 nan 0.000 0.526 209 G N 2.060 110.829 108.800 -0.052 0.000 2.179 209 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 209 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 209 G C 0.067 174.868 174.900 -0.166 0.000 0.977 209 G CA 0.183 45.227 45.100 -0.093 0.000 0.641 209 G HN 1.022 nan 8.290 nan 0.000 0.533 210 R N -1.473 118.934 120.500 -0.155 0.000 2.799 210 R HA 0.800 5.140 4.340 0.001 0.000 0.270 210 R C -0.645 175.572 176.300 -0.138 0.000 1.010 210 R CA -1.164 54.788 56.100 -0.247 0.000 0.916 210 R CB 0.776 30.988 30.300 -0.147 0.000 1.228 210 R HN 0.041 nan 8.270 nan 0.000 0.469 211 F N 0.587 120.505 119.950 -0.053 0.000 2.370 211 F HA 0.582 5.109 4.527 0.000 0.000 0.319 211 F C 1.016 176.792 175.800 -0.039 0.000 1.129 211 F CA -0.967 56.995 58.000 -0.064 0.000 1.109 211 F CB 0.675 39.619 39.000 -0.094 0.000 1.262 211 F HN 0.782 nan 8.300 nan 0.000 0.534 212 A N 0.457 123.388 122.820 0.185 0.000 2.386 212 A HA 0.488 4.808 4.320 0.001 0.000 0.248 212 A C 0.256 177.891 177.584 0.086 0.000 1.082 212 A CA -0.166 51.931 52.037 0.101 0.000 0.789 212 A CB -0.341 18.708 19.000 0.082 0.000 1.025 212 A HN 0.820 nan 8.150 nan 0.000 0.490 213 T N -1.028 113.557 114.554 0.053 0.000 2.913 213 T HA 0.522 4.872 4.350 0.001 0.000 0.287 213 T C 1.210 175.923 174.700 0.021 0.000 1.008 213 T CA -0.085 62.035 62.100 0.034 0.000 1.067 213 T CB 1.403 70.283 68.868 0.020 0.000 0.996 213 T HN 1.216 nan 8.240 nan 0.000 0.513 214 A N 1.320 124.143 122.820 0.006 0.000 1.978 214 A HA -0.076 4.244 4.320 0.001 0.000 0.220 214 A C 2.108 179.687 177.584 -0.009 0.000 1.170 214 A CA 1.690 53.725 52.037 -0.004 0.000 0.636 214 A CB -0.970 18.018 19.000 -0.021 0.000 0.810 214 A HN 0.922 nan 8.150 nan 0.000 0.448 215 E N 0.208 120.400 120.200 -0.012 0.000 2.110 215 E HA -0.155 4.196 4.350 0.001 0.000 0.193 215 E C 1.894 178.490 176.600 -0.007 0.000 0.988 215 E CA 1.440 57.829 56.400 -0.020 0.000 0.804 215 E CB -0.266 29.425 29.700 -0.016 0.000 0.745 215 E HN 0.762 nan 8.360 nan 0.000 0.458 216 E N 0.195 120.400 120.200 0.008 0.000 2.058 216 E HA -0.191 4.159 4.350 0.001 0.000 0.194 216 E C 1.938 178.553 176.600 0.026 0.000 0.997 216 E CA 1.041 57.452 56.400 0.018 0.000 0.801 216 E CB -0.133 29.583 29.700 0.027 0.000 0.746 216 E HN 0.209 nan 8.360 nan 0.000 0.450 217 I N 1.174 121.764 120.570 0.033 0.000 2.208 217 I HA -0.250 3.921 4.170 0.001 0.000 0.245 217 I C 2.515 178.653 176.117 0.035 0.000 1.097 217 I CA 1.229 62.559 61.300 0.050 0.000 1.363 217 I CB -1.612 36.428 38.000 0.068 0.000 1.051 217 I HN 0.030 nan 8.210 nan 0.000 0.413 218 A N 0.519 123.339 122.820 -0.001 0.000 1.940 218 A HA -0.194 4.127 4.320 0.001 0.000 0.219 218 A C 2.262 179.827 177.584 -0.032 0.000 1.176 218 A CA 1.519 53.519 52.037 -0.062 0.000 0.631 218 A CB -0.421 18.507 19.000 -0.120 0.000 0.814 218 A HN 0.267 nan 8.150 nan 0.000 0.446 219 M N -1.150 118.454 119.600 0.007 0.000 2.254 219 M HA 0.002 4.483 4.480 0.001 0.000 0.265 219 M C 2.044 178.393 176.300 0.081 0.000 1.066 219 M CA 0.880 56.205 55.300 0.041 0.000 1.123 219 M CB -1.331 31.287 32.600 0.031 0.000 1.388 219 M HN 0.465 nan 8.290 nan 0.000 0.425 220 L N 0.228 121.493 121.223 0.069 0.000 2.046 220 L HA -0.151 4.189 4.340 0.001 0.000 0.208 220 L C 2.330 179.268 176.870 0.113 0.000 1.077 220 L CA 1.877 56.780 54.840 0.106 0.000 0.747 220 L CB -0.913 41.194 42.059 0.079 0.000 0.896 220 L HN 0.288 nan 8.230 nan 0.000 0.432 221 C N -1.683 117.642 119.300 0.041 0.000 2.425 221 C HA -0.115 4.345 4.460 0.001 0.000 0.277 221 C C 2.725 177.812 174.990 0.161 0.000 1.280 221 C CA 0.789 59.797 59.018 -0.016 0.000 1.744 221 C CB -1.018 26.620 27.740 -0.170 0.000 1.989 221 C HN 0.498 nan 8.230 nan 0.000 0.491 222 V N 0.048 120.102 119.914 0.233 0.000 2.261 222 V HA -0.264 3.857 4.120 0.001 0.000 0.246 222 V C 2.176 178.348 176.094 0.129 0.000 1.047 222 V CA 2.432 64.883 62.300 0.251 0.000 1.015 222 V CB -1.015 30.931 31.823 0.206 0.000 0.642 222 V HN 0.584 nan 8.190 nan 0.000 0.446 223 Y N 0.691 121.011 120.300 0.034 0.000 2.114 223 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 223 Y C 2.187 178.080 175.900 -0.011 0.000 1.165 223 Y CA 1.816 59.922 58.100 0.010 0.000 1.148 223 Y CB -0.407 38.059 38.460 0.011 0.000 0.972 223 Y HN 0.155 nan 8.280 nan 0.000 0.504 224 L N -0.346 120.770 121.223 -0.178 0.000 2.141 224 L HA -0.150 4.190 4.340 0.001 0.000 0.209 224 L C 2.708 179.424 176.870 -0.256 0.000 1.094 224 L CA 0.997 55.675 54.840 -0.270 0.000 0.763 224 L CB -0.868 41.121 42.059 -0.116 0.000 0.908 224 L HN 0.353 nan 8.230 nan 0.000 0.437 225 A N -0.309 122.381 122.820 -0.217 0.000 2.066 225 A HA -0.050 4.271 4.320 0.001 0.000 0.218 225 A C 1.491 178.937 177.584 -0.230 0.000 1.157 225 A CA 0.885 52.761 52.037 -0.268 0.000 0.670 225 A CB -0.393 18.357 19.000 -0.417 0.000 0.804 225 A HN 0.465 nan 8.150 nan 0.000 0.453 226 S N -0.456 115.123 115.700 -0.202 0.000 2.632 226 S HA 0.249 4.720 4.470 0.001 0.000 0.271 226 S C 0.149 174.652 174.600 -0.161 0.000 1.260 226 S CA -0.238 57.871 58.200 -0.152 0.000 1.010 226 S CB 0.883 64.029 63.200 -0.090 0.000 0.965 226 S HN 0.274 nan 8.310 nan 0.000 0.534 227 D N 1.077 121.415 120.400 -0.104 0.000 2.309 227 D HA -0.078 4.562 4.640 0.001 0.000 0.212 227 D C 1.540 177.794 176.300 -0.075 0.000 0.968 227 D CA 0.942 54.893 54.000 -0.082 0.000 0.882 227 D CB -0.223 40.548 40.800 -0.048 0.000 0.918 227 D HN 0.768 nan 8.370 nan 0.000 0.503 228 E N 0.344 120.498 120.200 -0.077 0.000 2.147 228 E HA -0.156 4.194 4.350 0.001 0.000 0.199 228 E C 1.525 178.080 176.600 -0.076 0.000 1.005 228 E CA 1.394 57.778 56.400 -0.026 0.000 0.810 228 E CB -0.034 29.703 29.700 0.061 0.000 0.736 228 E HN 0.207 nan 8.360 nan 0.000 0.460 229 S N -0.596 114.926 115.700 -0.297 0.000 2.583 229 S HA 0.438 4.908 4.470 0.001 0.000 0.239 229 S C 1.518 176.036 174.600 -0.136 0.000 0.966 229 S CA 0.060 58.045 58.200 -0.357 0.000 0.973 229 S CB 0.844 63.507 63.200 -0.895 0.000 0.794 229 S HN 0.262 nan 8.310 nan 0.000 0.463 230 A N 1.073 123.862 122.820 -0.051 0.000 1.940 230 A HA -0.087 4.234 4.320 0.001 0.000 0.219 230 A C 1.635 179.264 177.584 0.075 0.000 1.176 230 A CA 1.240 53.278 52.037 0.002 0.000 0.631 230 A CB -0.971 18.048 19.000 0.031 0.000 0.814 230 A HN 0.679 nan 8.150 nan 0.000 0.446 231 Y N -0.262 120.017 120.300 -0.036 0.000 2.502 231 Y HA 0.245 4.796 4.550 0.000 0.000 0.295 231 Y C 0.112 176.009 175.900 -0.005 0.000 1.193 231 Y CA -0.228 57.865 58.100 -0.012 0.000 1.295 231 Y CB 0.186 38.649 38.460 0.004 0.000 1.059 231 Y HN 0.021 nan 8.280 nan 0.000 0.514 232 V N 0.678 120.608 119.914 0.028 0.000 2.328 232 V HA 0.383 4.503 4.120 0.001 0.000 0.278 232 V C 0.071 176.137 176.094 -0.047 0.000 1.021 232 V CA -0.328 61.972 62.300 0.000 0.000 0.838 232 V CB 1.182 33.024 31.823 0.032 0.000 0.999 232 V HN 0.123 nan 8.190 nan 0.000 0.447 233 T N 2.866 117.382 114.554 -0.064 0.000 2.923 233 T HA 0.607 4.957 4.350 0.001 0.000 0.311 233 T C 0.534 175.211 174.700 -0.038 0.000 1.183 233 T CA 0.621 62.689 62.100 -0.054 0.000 1.020 233 T CB 1.493 70.319 68.868 -0.070 0.000 1.165 233 T HN 1.522 nan 8.240 nan 0.000 0.482 234 G N 2.863 111.653 108.800 -0.018 0.000 2.147 234 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 234 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 234 G C -0.302 174.597 174.900 -0.002 0.000 1.005 234 G CA 0.298 45.393 45.100 -0.008 0.000 0.713 234 G HN 0.878 nan 8.290 nan 0.000 0.515 235 N N 1.048 119.751 118.700 0.005 0.000 2.361 235 N HA 0.614 5.354 4.740 0.001 0.000 0.302 235 N C -2.858 172.664 175.510 0.020 0.000 1.074 235 N CA -1.834 51.224 53.050 0.014 0.000 0.850 235 N CB 2.518 41.020 38.487 0.024 0.000 1.228 235 N HN 0.030 nan 8.380 nan 0.000 0.491 236 P HA 0.120 nan 4.420 nan 0.000 0.291 236 P C -0.834 176.484 177.300 0.030 0.000 1.340 236 P CA -0.261 62.852 63.100 0.021 0.000 0.799 236 P CB 0.785 32.490 31.700 0.008 0.000 0.917 237 V N 5.860 125.800 119.914 0.043 0.000 2.432 237 V HA 0.168 4.289 4.120 0.001 0.000 0.271 237 V C 0.889 177.014 176.094 0.052 0.000 1.046 237 V CA -0.467 61.864 62.300 0.053 0.000 0.945 237 V CB 0.609 32.475 31.823 0.073 0.000 0.992 237 V HN 0.404 nan 8.190 nan 0.000 0.471 238 I N 5.868 126.466 120.570 0.046 0.000 2.472 238 I HA 0.431 4.601 4.170 0.001 0.000 0.290 238 I C 0.029 176.184 176.117 0.063 0.000 1.016 238 I CA -0.202 61.128 61.300 0.051 0.000 1.348 238 I CB 1.381 39.404 38.000 0.038 0.000 1.417 238 I HN 0.596 nan 8.210 nan 0.000 0.521 239 I N 6.119 126.739 120.570 0.082 0.000 2.719 239 I HA 0.225 4.395 4.170 0.001 0.000 0.275 239 I C -0.602 175.587 176.117 0.121 0.000 1.228 239 I CA -0.025 61.327 61.300 0.086 0.000 1.035 239 I CB 0.221 38.267 38.000 0.076 0.000 1.286 239 I HN 0.621 nan 8.210 nan 0.000 0.531 240 D N 3.443 123.927 120.400 0.139 0.000 2.539 240 D HA 0.198 4.838 4.640 0.001 0.000 0.232 240 D C 1.140 177.571 176.300 0.218 0.000 1.256 240 D CA 0.394 54.526 54.000 0.220 0.000 0.810 240 D CB 0.500 41.463 40.800 0.271 0.000 1.090 240 D HN 0.571 nan 8.370 nan 0.000 0.519 241 G N 0.471 109.358 108.800 0.145 0.000 2.258 241 G HA2 -0.049 3.911 3.960 0.001 0.000 0.274 241 G HA3 -0.049 3.911 3.960 0.001 0.000 0.274 241 G C 1.239 176.220 174.900 0.134 0.000 1.021 241 G CA 0.758 45.929 45.100 0.118 0.000 0.798 241 G HN 1.463 nan 8.290 nan 0.000 0.507 242 G N -2.445 106.447 108.800 0.153 0.000 2.157 242 G HA2 -0.296 3.664 3.960 0.001 0.000 0.239 242 G HA3 -0.296 3.664 3.960 0.001 0.000 0.239 242 G C 1.163 176.201 174.900 0.231 0.000 0.982 242 G CA 0.945 46.133 45.100 0.148 0.000 0.650 242 G HN 1.334 nan 8.290 nan 0.000 0.527 243 W N 2.361 123.692 121.300 0.051 0.000 2.333 243 W HA -0.110 4.550 4.660 0.000 0.000 0.316 243 W C 2.506 179.053 176.519 0.046 0.000 1.215 243 W CA 2.996 60.375 57.345 0.056 0.000 1.278 243 W CB -0.934 28.568 29.460 0.070 0.000 1.154 243 W HN 0.733 nan 8.180 nan 0.000 0.486 244 S N 0.146 115.900 115.700 0.090 0.000 2.607 244 S HA -0.007 4.463 4.470 0.001 0.000 0.224 244 S C 0.919 175.514 174.600 -0.008 0.000 0.969 244 S CA 0.113 58.261 58.200 -0.086 0.000 0.927 244 S CB -0.605 62.524 63.200 -0.118 0.000 0.772 244 S HN 0.095 nan 8.310 nan 0.000 0.533 245 L N 0.000 121.257 121.223 0.056 0.000 2.949 245 L HA 0.000 4.340 4.340 0.001 0.000 0.249 245 L CA 0.000 54.870 54.840 0.050 0.000 0.813 245 L CB 0.000 42.099 42.059 0.066 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502