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 2vpi_1_A DATA FIRST_RESID 24 DATA SEQUENCE MEGAVVILDA GAQYGKVIDR RVRELFVQSE IFPLETPAFA IKEQGFRAII DATA SEQUENCE ISGXXXXXXX XXAPWFDPAI FTIGKPVLGI CYGMQMMNKV FGGTVHKKSV DATA SEQUENCE REDGVFNISV DNTCSLFRGL QKEEVVLLTH GDSVDKVADG FKVVARSGNI DATA SEQUENCE VAGIANESKK LYGAQFHPEV GLTENGKVIL KNFLYDIAGC SGTFTV 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.092 176.300 -0.347 0.000 1.140 24 M CA 0.000 55.039 55.300 -0.435 0.000 0.988 24 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 25 E N 0.274 120.368 120.200 -0.177 0.000 2.413 25 E HA 0.378 4.456 4.350 -0.455 0.000 0.263 25 E C 0.959 177.533 176.600 -0.044 0.000 1.015 25 E CA 1.503 57.848 56.400 -0.092 0.000 0.916 25 E CB 0.214 29.881 29.700 -0.055 0.000 0.947 25 E HN 0.878 nan 8.360 nan 0.000 0.440 26 G N 1.614 110.411 108.800 -0.004 0.000 2.205 26 G HA2 -0.325 3.362 3.960 -0.455 0.000 0.261 26 G HA3 -0.325 3.362 3.960 -0.455 0.000 0.261 26 G C 0.317 175.258 174.900 0.068 0.000 0.980 26 G CA 0.134 45.250 45.100 0.027 0.000 0.632 26 G HN 0.772 nan 8.290 nan 0.000 0.533 27 A N -0.718 122.156 122.820 0.089 0.000 2.252 27 A HA 0.848 4.895 4.320 -0.455 0.000 0.305 27 A C 0.104 177.865 177.584 0.294 0.000 1.097 27 A CA 0.121 52.268 52.037 0.184 0.000 0.849 27 A CB 1.580 20.692 19.000 0.187 0.000 1.142 27 A HN 1.145 nan 8.150 nan 0.000 0.499 28 V N 0.692 120.738 119.914 0.219 0.000 2.459 28 V HA 0.458 4.306 4.120 -0.455 0.000 0.295 28 V C -0.143 175.850 176.094 -0.167 0.000 1.029 28 V CA -0.627 61.723 62.300 0.082 0.000 0.874 28 V CB 1.328 33.202 31.823 0.085 0.000 0.985 28 V HN 0.717 nan 8.190 nan 0.000 0.438 29 V N 6.835 126.415 119.914 -0.556 0.000 2.439 29 V HA 0.570 4.417 4.120 -0.455 0.000 0.282 29 V C -0.341 175.505 176.094 -0.414 0.000 1.039 29 V CA -0.250 61.500 62.300 -0.916 0.000 0.913 29 V CB 1.428 32.151 31.823 -1.833 0.000 0.983 29 V HN 0.749 nan 8.190 nan 0.000 0.460 30 I N 7.506 127.906 120.570 -0.284 0.000 2.362 30 I HA 0.419 4.316 4.170 -0.455 0.000 0.289 30 I C -0.700 175.371 176.117 -0.076 0.000 0.994 30 I CA -0.326 60.897 61.300 -0.127 0.000 1.158 30 I CB 1.491 39.459 38.000 -0.053 0.000 1.315 30 I HN 0.383 nan 8.210 nan 0.000 0.451 31 L N 5.982 127.163 121.223 -0.070 0.000 2.318 31 L HA 0.505 4.572 4.340 -0.455 0.000 0.277 31 L C -0.987 175.870 176.870 -0.021 0.000 1.008 31 L CA -0.400 54.425 54.840 -0.025 0.000 0.846 31 L CB 1.286 43.321 42.059 -0.041 0.000 1.220 31 L HN 0.486 nan 8.230 nan 0.000 0.423 32 D N 2.196 122.591 120.400 -0.009 0.000 2.593 32 D HA 0.484 4.851 4.640 -0.455 0.000 0.251 32 D C 0.373 176.623 176.300 -0.083 0.000 1.140 32 D CA -0.402 53.579 54.000 -0.031 0.000 0.855 32 D CB 2.368 43.154 40.800 -0.022 0.000 1.267 32 D HN 0.489 nan 8.370 nan 0.000 0.532 33 A N 2.930 125.690 122.820 -0.099 0.000 2.218 33 A HA 0.423 4.470 4.320 -0.455 0.000 0.209 33 A C 1.228 178.643 177.584 -0.282 0.000 1.168 33 A CA 0.523 52.440 52.037 -0.199 0.000 0.804 33 A CB -0.260 18.577 19.000 -0.272 0.000 0.834 33 A HN 0.517 nan 8.150 nan 0.000 0.482 34 G N -2.346 106.316 108.800 -0.231 0.000 2.621 34 G HA2 0.414 4.101 3.960 -0.455 0.000 0.271 34 G HA3 0.414 4.101 3.960 -0.455 0.000 0.271 34 G C 1.097 175.795 174.900 -0.336 0.000 1.236 34 G CA 0.058 45.022 45.100 -0.227 0.000 0.958 34 G HN 0.548 nan 8.290 nan 0.000 0.512 35 A N -1.118 121.578 122.820 -0.206 0.000 2.125 35 A HA -0.012 4.035 4.320 -0.455 0.000 0.219 35 A C 2.081 179.696 177.584 0.051 0.000 1.156 35 A CA 1.321 53.287 52.037 -0.119 0.000 0.671 35 A CB -0.118 18.869 19.000 -0.020 0.000 0.794 35 A HN 0.432 nan 8.150 nan 0.000 0.459 36 Q N -1.980 117.833 119.800 0.020 0.000 2.356 36 Q HA 0.092 4.159 4.340 -0.455 0.000 0.205 36 Q C -0.757 175.402 176.000 0.264 0.000 0.901 36 Q CA -0.081 55.810 55.803 0.147 0.000 0.938 36 Q CB -0.117 28.655 28.738 0.057 0.000 1.081 36 Q HN 0.691 nan 8.270 nan 0.000 0.517 37 Y N 0.328 120.626 120.300 -0.005 0.000 3.168 37 Y HA -0.234 4.046 4.550 -0.449 0.000 0.207 37 Y C 1.319 177.225 175.900 0.010 0.000 1.280 37 Y CA 0.941 59.042 58.100 0.003 0.000 1.235 37 Y CB -2.125 36.337 38.460 0.003 0.000 1.370 37 Y HN 0.335 nan 8.280 nan 0.000 0.537 38 G N -1.322 107.530 108.800 0.087 0.000 2.234 38 G HA2 -0.413 3.274 3.960 -0.455 0.000 0.260 38 G HA3 -0.413 3.274 3.960 -0.455 0.000 0.260 38 G C 1.270 176.204 174.900 0.058 0.000 0.987 38 G CA 0.593 45.730 45.100 0.062 0.000 0.625 38 G HN 0.501 nan 8.290 nan 0.000 0.532 39 K N 0.084 120.528 120.400 0.073 0.000 2.097 39 K HA 0.151 4.198 4.320 -0.455 0.000 0.205 39 K C 2.557 179.177 176.600 0.034 0.000 1.050 39 K CA 1.523 57.843 56.287 0.055 0.000 0.938 39 K CB -0.155 32.382 32.500 0.061 0.000 0.718 39 K HN 0.348 nan 8.250 nan 0.000 0.442 40 V N 1.578 121.510 119.914 0.029 0.000 2.270 40 V HA -0.235 3.612 4.120 -0.455 0.000 0.245 40 V C 2.145 178.249 176.094 0.016 0.000 1.043 40 V CA 1.623 63.934 62.300 0.017 0.000 1.014 40 V CB -0.399 31.430 31.823 0.011 0.000 0.645 40 V HN 0.255 nan 8.190 nan 0.000 0.447 41 I N 0.619 121.200 120.570 0.018 0.000 2.208 41 I HA -0.297 3.600 4.170 -0.455 0.000 0.245 41 I C 2.355 178.478 176.117 0.009 0.000 1.097 41 I CA 2.277 63.583 61.300 0.011 0.000 1.363 41 I CB -0.475 37.526 38.000 0.002 0.000 1.051 41 I HN 0.397 nan 8.210 nan 0.000 0.413 42 D N 0.647 121.057 120.400 0.017 0.000 2.144 42 D HA -0.244 4.123 4.640 -0.455 0.000 0.199 42 D C 2.318 178.626 176.300 0.014 0.000 0.984 42 D CA 1.213 55.226 54.000 0.021 0.000 0.834 42 D CB 0.002 40.822 40.800 0.034 0.000 0.955 42 D HN 0.088 nan 8.370 nan 0.000 0.465 43 R N -0.393 120.112 120.500 0.008 0.000 2.092 43 R HA -0.059 4.008 4.340 -0.455 0.000 0.231 43 R C 2.114 178.400 176.300 -0.023 0.000 1.119 43 R CA 0.865 56.962 56.100 -0.004 0.000 0.970 43 R CB 0.093 30.391 30.300 -0.003 0.000 0.864 43 R HN 0.063 nan 8.270 nan 0.000 0.440 44 R N 0.025 120.514 120.500 -0.018 0.000 2.092 44 R HA -0.059 4.008 4.340 -0.455 0.000 0.231 44 R C 2.234 178.507 176.300 -0.045 0.000 1.119 44 R CA 1.215 57.295 56.100 -0.033 0.000 0.970 44 R CB -0.741 29.548 30.300 -0.018 0.000 0.864 44 R HN 0.187 nan 8.270 nan 0.000 0.440 45 V N 1.191 121.095 119.914 -0.016 0.000 2.307 45 V HA -0.199 3.648 4.120 -0.455 0.000 0.245 45 V C 2.527 178.619 176.094 -0.003 0.000 1.045 45 V CA 1.580 63.883 62.300 0.004 0.000 1.024 45 V CB -0.498 31.347 31.823 0.036 0.000 0.651 45 V HN 0.257 nan 8.190 nan 0.000 0.449 46 R N 0.048 120.543 120.500 -0.008 0.000 2.083 46 R HA -0.215 3.852 4.340 -0.455 0.000 0.237 46 R C 2.327 178.553 176.300 -0.124 0.000 1.137 46 R CA 1.990 58.080 56.100 -0.017 0.000 0.951 46 R CB -0.358 29.937 30.300 -0.009 0.000 0.851 46 R HN 0.608 nan 8.270 nan 0.000 0.434 47 E N 0.318 120.416 120.200 -0.170 0.000 2.209 47 E HA -0.167 3.910 4.350 -0.455 0.000 0.196 47 E C 1.509 177.758 176.600 -0.585 0.000 0.993 47 E CA 0.819 57.033 56.400 -0.310 0.000 0.819 47 E CB 0.020 29.608 29.700 -0.187 0.000 0.745 47 E HN 0.319 nan 8.360 nan 0.000 0.477 48 L N -0.542 120.462 121.223 -0.365 0.000 2.592 48 L HA 0.128 4.195 4.340 -0.455 0.000 0.227 48 L C -0.175 176.683 176.870 -0.020 0.000 1.127 48 L CA -0.025 54.656 54.840 -0.266 0.000 0.884 48 L CB 0.111 42.090 42.059 -0.134 0.000 1.065 48 L HN 0.183 nan 8.230 nan 0.000 0.457 49 F N -2.482 117.579 119.950 0.185 0.000 2.844 49 F HA -0.207 4.049 4.527 -0.451 0.000 0.288 49 F C 0.073 175.996 175.800 0.205 0.000 0.732 49 F CA -0.483 57.649 58.000 0.220 0.000 1.378 49 F CB -1.874 37.330 39.000 0.340 0.000 1.597 49 F HN -0.191 nan 8.300 nan 0.000 0.376 50 V N 0.991 121.068 119.914 0.271 0.000 2.483 50 V HA 0.248 4.095 4.120 -0.455 0.000 0.295 50 V C 0.477 176.666 176.094 0.160 0.000 1.035 50 V CA -0.732 61.699 62.300 0.219 0.000 0.896 50 V CB 1.768 33.713 31.823 0.203 0.000 0.986 50 V HN 0.204 nan 8.190 nan 0.000 0.447 51 Q N 2.791 122.680 119.800 0.148 0.000 2.311 51 Q HA 0.340 4.407 4.340 -0.455 0.000 0.272 51 Q C -0.190 175.887 176.000 0.128 0.000 1.012 51 Q CA 0.029 55.908 55.803 0.126 0.000 0.891 51 Q CB 1.003 29.808 28.738 0.112 0.000 1.201 51 Q HN 0.966 nan 8.270 nan 0.000 0.391 52 S N 3.286 119.055 115.700 0.115 0.000 2.540 52 S HA 0.535 4.732 4.470 -0.455 0.000 0.275 52 S C -1.267 173.394 174.600 0.101 0.000 1.123 52 S CA -1.029 57.228 58.200 0.094 0.000 0.907 52 S CB 2.064 65.299 63.200 0.060 0.000 1.081 52 S HN 0.553 nan 8.310 nan 0.000 0.476 53 E N 2.232 122.466 120.200 0.056 0.000 2.199 53 E HA 0.421 4.498 4.350 -0.455 0.000 0.265 53 E C -0.710 175.898 176.600 0.013 0.000 0.882 53 E CA -0.519 55.931 56.400 0.083 0.000 0.759 53 E CB 2.009 31.802 29.700 0.155 0.000 1.148 53 E HN 0.720 nan 8.360 nan 0.000 0.412 54 I N 3.110 123.772 120.570 0.154 0.000 2.396 54 I HA 0.171 4.068 4.170 -0.455 0.000 0.289 54 I C -0.208 176.153 176.117 0.406 0.000 1.056 54 I CA -0.025 61.381 61.300 0.176 0.000 1.365 54 I CB 0.071 38.153 38.000 0.138 0.000 1.407 54 I HN 0.213 nan 8.210 nan 0.000 0.509 55 F N 6.993 126.925 119.950 -0.031 0.000 2.556 55 F HA 0.546 4.800 4.527 -0.455 0.000 0.327 55 F C -2.055 173.741 175.800 -0.008 0.000 1.059 55 F CA -3.124 54.862 58.000 -0.024 0.000 0.953 55 F CB 0.997 39.952 39.000 -0.075 0.000 1.227 55 F HN 0.225 nan 8.300 nan 0.000 0.478 56 P HA 0.017 nan 4.420 nan 0.000 0.265 56 P C 0.875 178.221 177.300 0.077 0.000 1.193 56 P CA 0.069 63.200 63.100 0.052 0.000 0.765 56 P CB 0.570 32.260 31.700 -0.016 0.000 0.823 57 L N 3.530 124.795 121.223 0.070 0.000 2.187 57 L HA -0.195 3.872 4.340 -0.455 0.000 0.213 57 L C 1.242 178.177 176.870 0.108 0.000 1.100 57 L CA 1.962 56.852 54.840 0.083 0.000 0.765 57 L CB -0.662 41.444 42.059 0.078 0.000 0.904 57 L HN 0.312 nan 8.230 nan 0.000 0.437 58 E N -1.576 118.671 120.200 0.078 0.000 2.437 58 E HA 0.095 4.172 4.350 -0.455 0.000 0.189 58 E C 0.403 177.018 176.600 0.026 0.000 1.054 58 E CA -0.026 56.410 56.400 0.061 0.000 0.874 58 E CB -0.825 28.899 29.700 0.040 0.000 1.011 58 E HN 0.205 nan 8.360 nan 0.000 0.474 59 T N 4.150 118.723 114.554 0.032 0.000 2.822 59 T HA 0.065 4.142 4.350 -0.455 0.000 0.288 59 T C -2.247 172.430 174.700 -0.038 0.000 0.991 59 T CA -0.860 61.246 62.100 0.010 0.000 1.176 59 T CB 0.176 69.122 68.868 0.130 0.000 0.951 59 T HN 0.055 nan 8.240 nan 0.000 0.526 60 P HA 0.249 nan 4.420 nan 0.000 0.271 60 P C 0.531 177.692 177.300 -0.232 0.000 1.216 60 P CA -0.364 62.609 63.100 -0.211 0.000 0.776 60 P CB 0.526 31.956 31.700 -0.451 0.000 0.881 61 A N 3.760 126.535 122.820 -0.076 0.000 1.948 61 A HA -0.235 3.813 4.320 -0.455 0.000 0.220 61 A C 1.787 179.387 177.584 0.026 0.000 1.177 61 A CA 1.976 54.008 52.037 -0.008 0.000 0.636 61 A CB -1.747 17.282 19.000 0.048 0.000 0.815 61 A HN 0.704 nan 8.150 nan 0.000 0.449 62 F N -0.347 119.639 119.950 0.059 0.000 2.171 62 F HA 0.082 4.337 4.527 -0.454 0.000 0.300 62 F C 2.298 178.150 175.800 0.087 0.000 1.090 62 F CA 0.762 58.799 58.000 0.063 0.000 1.293 62 F CB -1.030 37.997 39.000 0.045 0.000 1.013 62 F HN 0.176 nan 8.300 nan 0.000 0.486 63 A N 1.538 124.012 122.820 -0.577 0.000 1.902 63 A HA -0.087 3.961 4.320 -0.455 0.000 0.217 63 A C 2.322 179.936 177.584 0.051 0.000 1.181 63 A CA 1.947 53.830 52.037 -0.257 0.000 0.623 63 A CB -1.312 17.463 19.000 -0.374 0.000 0.818 63 A HN 0.555 nan 8.150 nan 0.000 0.443 64 I N -0.727 119.890 120.570 0.078 0.000 2.226 64 I HA -0.261 3.636 4.170 -0.455 0.000 0.245 64 I C 2.580 178.827 176.117 0.216 0.000 1.100 64 I CA 1.725 63.159 61.300 0.224 0.000 1.374 64 I CB -0.182 37.870 38.000 0.088 0.000 1.057 64 I HN 0.339 nan 8.210 nan 0.000 0.413 65 K N 0.909 121.393 120.400 0.141 0.000 2.057 65 K HA -0.177 3.870 4.320 -0.455 0.000 0.206 65 K C 1.917 178.580 176.600 0.105 0.000 1.050 65 K CA 1.400 57.763 56.287 0.127 0.000 0.935 65 K CB 0.029 32.608 32.500 0.132 0.000 0.715 65 K HN 0.319 nan 8.250 nan 0.000 0.439 66 E N 0.186 120.457 120.200 0.120 0.000 2.268 66 E HA -0.174 3.903 4.350 -0.455 0.000 0.195 66 E C 1.870 178.497 176.600 0.044 0.000 0.995 66 E CA 0.860 57.318 56.400 0.097 0.000 0.836 66 E CB 0.176 29.960 29.700 0.140 0.000 0.763 66 E HN 0.377 nan 8.360 nan 0.000 0.491 67 Q N -0.893 118.924 119.800 0.027 0.000 2.398 67 Q HA 0.045 4.113 4.340 -0.455 0.000 0.204 67 Q C 1.028 176.893 176.000 -0.225 0.000 0.932 67 Q CA 0.539 56.279 55.803 -0.105 0.000 0.916 67 Q CB 0.792 29.443 28.738 -0.145 0.000 1.024 67 Q HN 0.374 nan 8.270 nan 0.000 0.504 68 G N 0.921 109.654 108.800 -0.112 0.000 2.132 68 G HA2 -0.263 3.424 3.960 -0.455 0.000 0.228 68 G HA3 -0.263 3.424 3.960 -0.455 0.000 0.228 68 G C -0.141 174.698 174.900 -0.102 0.000 1.000 68 G CA -0.428 44.619 45.100 -0.088 0.000 0.693 68 G HN 0.260 nan 8.290 nan 0.000 0.515 69 F N -0.186 119.746 119.950 -0.029 0.000 2.629 69 F HA 0.196 4.454 4.527 -0.449 0.000 0.369 69 F C 1.930 177.716 175.800 -0.024 0.000 1.125 69 F CA 0.914 58.885 58.000 -0.048 0.000 1.330 69 F CB 0.534 39.477 39.000 -0.095 0.000 1.071 69 F HN 0.154 nan 8.300 nan 0.000 0.595 70 R N 1.936 122.550 120.500 0.189 0.000 2.127 70 R HA 0.357 4.424 4.340 -0.455 0.000 0.217 70 R C -0.115 176.230 176.300 0.076 0.000 1.074 70 R CA 0.984 57.139 56.100 0.093 0.000 0.991 70 R CB 0.225 30.557 30.300 0.053 0.000 0.895 70 R HN 0.733 nan 8.270 nan 0.000 0.450 71 A N -0.075 122.807 122.820 0.103 0.000 2.588 71 A HA 0.602 4.650 4.320 -0.455 0.000 0.290 71 A C -1.489 176.151 177.584 0.094 0.000 1.136 71 A CA -0.855 51.245 52.037 0.104 0.000 0.681 71 A CB 1.262 20.285 19.000 0.038 0.000 1.282 71 A HN 0.148 nan 8.150 nan 0.000 0.421 72 I N 0.404 121.071 120.570 0.161 0.000 2.582 72 I HA 0.468 4.365 4.170 -0.455 0.000 0.292 72 I C -1.231 174.926 176.117 0.067 0.000 1.066 72 I CA -0.358 60.959 61.300 0.028 0.000 1.053 72 I CB 2.045 40.022 38.000 -0.038 0.000 1.241 72 I HN 0.466 nan 8.210 nan 0.000 0.421 73 I N 6.579 127.123 120.570 -0.044 0.000 2.410 73 I HA 0.466 4.363 4.170 -0.455 0.000 0.286 73 I C -0.637 175.413 176.117 -0.111 0.000 1.009 73 I CA -0.473 60.761 61.300 -0.109 0.000 1.111 73 I CB 2.191 40.129 38.000 -0.102 0.000 1.262 73 I HN 0.454 nan 8.210 nan 0.000 0.443 74 I N 5.609 126.112 120.570 -0.112 0.000 2.404 74 I HA 0.606 4.503 4.170 -0.455 0.000 0.293 74 I C -0.390 175.679 176.117 -0.081 0.000 0.992 74 I CA 0.352 61.591 61.300 -0.102 0.000 1.149 74 I CB 1.540 39.451 38.000 -0.148 0.000 1.315 74 I HN 0.622 nan 8.210 nan 0.000 0.446 75 S N 3.958 119.638 115.700 -0.033 0.000 2.685 75 S HA 1.016 5.213 4.470 -0.455 0.000 0.282 75 S C -0.642 174.012 174.600 0.091 0.000 1.159 75 S CA 0.036 58.238 58.200 0.004 0.000 0.833 75 S CB 1.825 65.021 63.200 -0.008 0.000 1.151 75 S HN 1.165 nan 8.310 nan 0.000 0.485 87 P HA 0.514 nan 4.420 nan 0.000 0.275 87 P C -0.110 177.315 177.300 0.209 0.000 1.227 87 P CA 0.430 63.576 63.100 0.076 0.000 0.781 87 P CB 0.308 32.004 31.700 -0.007 0.000 0.906 88 W N 3.830 125.218 121.300 0.147 0.000 2.322 88 W HA 0.558 4.946 4.660 -0.455 0.000 0.307 88 W C -0.722 175.912 176.519 0.192 0.000 1.220 88 W CA -1.217 56.202 57.345 0.124 0.000 1.210 88 W CB -0.388 29.091 29.460 0.032 0.000 1.223 88 W HN 0.548 nan 8.180 nan 0.000 0.511 89 F N 2.337 122.318 119.950 0.052 0.000 2.620 89 F HA 0.690 4.956 4.527 -0.433 0.000 0.320 89 F C -0.609 175.191 175.800 0.001 0.000 1.069 89 F CA -2.250 55.763 58.000 0.023 0.000 0.953 89 F CB 1.498 40.518 39.000 0.034 0.000 1.322 89 F HN 0.323 nan 8.300 nan 0.000 0.479 90 D N 3.260 123.615 120.400 -0.075 0.000 2.325 90 D HA 0.298 4.665 4.640 -0.455 0.000 0.251 90 D C -1.603 174.596 176.300 -0.169 0.000 1.196 90 D CA -2.605 51.297 54.000 -0.163 0.000 0.866 90 D CB 1.526 42.305 40.800 -0.035 0.000 1.101 90 D HN 0.305 nan 8.370 nan 0.000 0.476 91 P HA -0.117 nan 4.420 nan 0.000 0.222 91 P C 0.824 178.163 177.300 0.065 0.000 1.147 91 P CA 0.632 63.701 63.100 -0.052 0.000 0.790 91 P CB 0.162 31.776 31.700 -0.143 0.000 0.780 92 A N 0.454 123.280 122.820 0.009 0.000 2.209 92 A HA -0.072 3.975 4.320 -0.455 0.000 0.212 92 A C 2.120 179.725 177.584 0.034 0.000 1.158 92 A CA 0.645 52.711 52.037 0.048 0.000 0.742 92 A CB -1.507 17.530 19.000 0.061 0.000 0.790 92 A HN 0.369 nan 8.150 nan 0.000 0.472 93 I N -4.685 115.843 120.570 -0.070 0.000 2.454 93 I HA -0.173 3.724 4.170 -0.455 0.000 0.254 93 I C 1.684 177.703 176.117 -0.162 0.000 1.156 93 I CA 1.597 62.787 61.300 -0.183 0.000 1.433 93 I CB -0.438 37.356 38.000 -0.344 0.000 1.082 93 I HN 0.124 nan 8.210 nan 0.000 0.432 94 F N 1.895 121.946 119.950 0.168 0.000 2.710 94 F HA 0.052 4.302 4.527 -0.461 0.000 0.298 94 F C 2.388 178.386 175.800 0.328 0.000 1.137 94 F CA 1.087 59.240 58.000 0.255 0.000 1.444 94 F CB -0.595 38.566 39.000 0.269 0.000 1.111 94 F HN 0.262 nan 8.300 nan 0.000 0.580 95 T N -2.723 112.034 114.554 0.337 0.000 3.044 95 T HA 0.161 4.238 4.350 -0.455 0.000 0.260 95 T C 1.325 176.145 174.700 0.200 0.000 1.019 95 T CA 0.072 62.353 62.100 0.303 0.000 0.921 95 T CB -0.838 68.156 68.868 0.210 0.000 1.053 95 T HN 0.377 nan 8.240 nan 0.000 0.533 96 I N -1.448 119.220 120.570 0.164 0.000 3.810 96 I HA 0.614 4.511 4.170 -0.455 0.000 0.322 96 I C 1.599 177.784 176.117 0.113 0.000 1.288 96 I CA -0.006 61.369 61.300 0.124 0.000 1.143 96 I CB -0.769 37.296 38.000 0.109 0.000 1.012 96 I HN 0.279 nan 8.210 nan 0.000 0.423 97 G N 1.525 110.400 108.800 0.125 0.000 2.184 97 G HA2 -0.273 3.414 3.960 -0.455 0.000 0.264 97 G HA3 -0.273 3.414 3.960 -0.455 0.000 0.264 97 G C 0.199 175.155 174.900 0.094 0.000 0.975 97 G CA 0.054 45.212 45.100 0.097 0.000 0.642 97 G HN 0.551 nan 8.290 nan 0.000 0.536 98 K N 0.864 121.331 120.400 0.112 0.000 2.144 98 K HA 0.447 4.494 4.320 -0.455 0.000 0.270 98 K C -2.506 174.182 176.600 0.147 0.000 1.005 98 K CA -1.853 54.500 56.287 0.110 0.000 0.932 98 K CB 1.071 33.634 32.500 0.105 0.000 1.021 98 K HN -0.012 nan 8.250 nan 0.000 0.462 99 P HA 0.025 nan 4.420 nan 0.000 0.267 99 P C -1.038 176.505 177.300 0.405 0.000 1.205 99 P CA -0.152 63.089 63.100 0.234 0.000 0.765 99 P CB 0.572 32.303 31.700 0.053 0.000 0.828 100 V N 4.480 124.688 119.914 0.490 0.000 2.588 100 V HA 0.331 4.178 4.120 -0.455 0.000 0.304 100 V C -0.364 175.849 176.094 0.198 0.000 1.042 100 V CA -0.742 61.784 62.300 0.377 0.000 0.877 100 V CB 1.928 33.955 31.823 0.340 0.000 0.996 100 V HN 0.320 nan 8.190 nan 0.000 0.425 101 L N 4.467 125.500 121.223 -0.318 0.000 2.276 101 L HA 0.850 4.917 4.340 -0.455 0.000 0.286 101 L C 0.519 177.230 176.870 -0.265 0.000 1.024 101 L CA 0.206 54.687 54.840 -0.597 0.000 0.826 101 L CB 0.999 42.206 42.059 -1.421 0.000 1.211 101 L HN 0.748 nan 8.230 nan 0.000 0.422 102 G N 6.545 115.260 108.800 -0.141 0.000 2.319 102 G HA2 0.543 4.230 3.960 -0.455 0.000 0.308 102 G HA3 0.543 4.230 3.960 -0.455 0.000 0.308 102 G C -0.601 174.168 174.900 -0.217 0.000 1.117 102 G CA -0.426 44.598 45.100 -0.126 0.000 0.903 102 G HN 0.618 nan 8.290 nan 0.000 0.436 103 I N 2.503 122.942 120.570 -0.219 0.000 2.354 103 I HA 0.232 4.129 4.170 -0.455 0.000 0.292 103 I C 1.189 177.144 176.117 -0.270 0.000 0.989 103 I CA -0.445 60.685 61.300 -0.284 0.000 1.188 103 I CB 1.202 39.049 38.000 -0.254 0.000 1.342 103 I HN 0.810 nan 8.210 nan 0.000 0.457 104 C N 5.632 124.726 119.300 -0.342 0.000 5.333 104 C HA -0.407 3.780 4.460 -0.455 0.000 0.297 104 C C 2.168 177.084 174.990 -0.122 0.000 2.206 104 C CA 1.796 60.658 59.018 -0.260 0.000 2.002 104 C CB -1.683 25.848 27.740 -0.350 0.000 3.232 104 C HN 0.905 nan 8.230 nan 0.000 0.528 105 Y N 2.248 122.455 120.300 -0.155 0.000 2.207 105 Y HA 0.030 4.300 4.550 -0.467 0.000 0.287 105 Y C 2.085 177.885 175.900 -0.165 0.000 1.156 105 Y CA 3.049 61.069 58.100 -0.134 0.000 1.182 105 Y CB -0.948 37.449 38.460 -0.105 0.000 0.979 105 Y HN 0.691 nan 8.280 nan 0.000 0.521 106 G N 0.664 109.320 108.800 -0.240 0.000 2.422 106 G HA2 -0.342 3.345 3.960 -0.455 0.000 0.218 106 G HA3 -0.342 3.345 3.960 -0.455 0.000 0.218 106 G C 1.707 176.426 174.900 -0.301 0.000 1.146 106 G CA 1.044 45.968 45.100 -0.294 0.000 0.769 106 G HN 0.594 nan 8.290 nan 0.000 0.547 107 M N -0.136 119.294 119.600 -0.282 0.000 2.200 107 M HA 0.027 4.235 4.480 -0.455 0.000 0.265 107 M C 2.528 178.619 176.300 -0.348 0.000 1.066 107 M CA 1.543 56.668 55.300 -0.292 0.000 1.127 107 M CB -0.113 32.342 32.600 -0.240 0.000 1.379 107 M HN 0.229 nan 8.290 nan 0.000 0.420 108 Q N -0.075 119.524 119.800 -0.334 0.000 2.084 108 Q HA -0.139 3.928 4.340 -0.455 0.000 0.202 108 Q C 2.062 177.833 176.000 -0.381 0.000 0.978 108 Q CA 1.669 57.286 55.803 -0.311 0.000 0.844 108 Q CB -0.168 28.429 28.738 -0.235 0.000 0.898 108 Q HN 0.491 nan 8.270 nan 0.000 0.426 109 M N -0.021 119.260 119.600 -0.530 0.000 2.132 109 M HA -0.136 4.071 4.480 -0.455 0.000 0.263 109 M C 2.150 178.142 176.300 -0.513 0.000 1.065 109 M CA 1.471 56.494 55.300 -0.462 0.000 1.122 109 M CB -0.943 31.215 32.600 -0.738 0.000 1.365 109 M HN 0.350 nan 8.290 nan 0.000 0.411 110 M N 0.144 119.250 119.600 -0.823 0.000 2.073 110 M HA -0.307 3.900 4.480 -0.455 0.000 0.258 110 M C 1.916 177.802 176.300 -0.691 0.000 1.070 110 M CA 2.242 56.806 55.300 -1.227 0.000 1.103 110 M CB -0.363 31.702 32.600 -0.891 0.000 1.321 110 M HN 0.310 nan 8.290 nan 0.000 0.405 111 N N 0.284 118.623 118.700 -0.601 0.000 2.061 111 N HA -0.257 4.210 4.740 -0.455 0.000 0.193 111 N C 1.628 176.962 175.510 -0.294 0.000 1.030 111 N CA 2.143 54.890 53.050 -0.504 0.000 0.856 111 N CB -0.205 38.039 38.487 -0.406 0.000 1.023 111 N HN 0.368 nan 8.380 nan 0.000 0.424 112 K N -0.364 119.881 120.400 -0.259 0.000 2.026 112 K HA -0.040 4.008 4.320 -0.455 0.000 0.208 112 K C 1.691 178.200 176.600 -0.152 0.000 1.048 112 K CA 1.163 57.353 56.287 -0.162 0.000 0.929 112 K CB -0.234 32.196 32.500 -0.118 0.000 0.713 112 K HN 0.026 nan 8.250 nan 0.000 0.439 113 V N 0.577 120.357 119.914 -0.225 0.000 2.594 113 V HA -0.175 3.672 4.120 -0.455 0.000 0.253 113 V C 1.260 177.047 176.094 -0.511 0.000 1.069 113 V CA 1.522 63.622 62.300 -0.334 0.000 1.082 113 V CB -0.460 31.155 31.823 -0.347 0.000 0.680 113 V HN 0.272 nan 8.190 nan 0.000 0.469 114 F N -0.235 119.660 119.950 -0.092 0.000 2.639 114 F HA 0.498 4.747 4.527 -0.464 0.000 0.300 114 F C 1.610 177.396 175.800 -0.025 0.000 1.109 114 F CA 0.644 58.636 58.000 -0.014 0.000 1.335 114 F CB 0.531 39.587 39.000 0.092 0.000 1.014 114 F HN 0.202 nan 8.300 nan 0.000 0.537 115 G N 0.090 108.911 108.800 0.035 0.000 2.163 115 G HA2 -0.164 3.524 3.960 -0.455 0.000 0.213 115 G HA3 -0.164 3.524 3.960 -0.455 0.000 0.213 115 G C 0.588 175.477 174.900 -0.017 0.000 0.991 115 G CA -0.398 44.711 45.100 0.014 0.000 0.653 115 G HN 0.688 nan 8.290 nan 0.000 0.518 116 G N -0.480 108.287 108.800 -0.055 0.000 2.580 116 G HA2 0.769 4.456 3.960 -0.455 0.000 0.278 116 G HA3 0.769 4.456 3.960 -0.455 0.000 0.278 116 G C 0.296 175.133 174.900 -0.106 0.000 1.212 116 G CA 0.819 45.864 45.100 -0.091 0.000 0.939 116 G HN 1.383 nan 8.290 nan 0.000 0.513 117 T N -3.050 111.431 114.554 -0.122 0.000 2.907 117 T HA 0.705 4.782 4.350 -0.455 0.000 0.290 117 T C -0.365 174.229 174.700 -0.177 0.000 1.066 117 T CA -0.336 61.685 62.100 -0.133 0.000 1.012 117 T CB 1.517 70.310 68.868 -0.125 0.000 1.184 117 T HN 1.417 nan 8.240 nan 0.000 0.522 118 V N -1.031 118.783 119.914 -0.168 0.000 2.823 118 V HA 0.664 4.511 4.120 -0.455 0.000 0.312 118 V C -0.904 175.080 176.094 -0.183 0.000 1.072 118 V CA -1.238 60.959 62.300 -0.173 0.000 0.937 118 V CB 0.985 32.755 31.823 -0.089 0.000 1.013 118 V HN 1.085 nan 8.190 nan 0.000 0.430 119 H N 2.559 121.616 119.070 -0.021 0.000 2.646 119 H HA 0.445 4.725 4.556 -0.461 0.000 0.325 119 H C -0.076 175.250 175.328 -0.002 0.000 1.075 119 H CA -0.206 55.835 56.048 -0.011 0.000 1.421 119 H CB 0.917 30.671 29.762 -0.013 0.000 1.461 119 H HN 0.509 nan 8.280 nan 0.000 0.525 120 K N 3.099 123.577 120.400 0.130 0.000 2.234 120 K HA 0.078 4.125 4.320 -0.455 0.000 0.282 120 K C 0.240 176.887 176.600 0.078 0.000 1.039 120 K CA -0.352 55.985 56.287 0.083 0.000 0.928 120 K CB 1.047 33.584 32.500 0.061 0.000 1.039 120 K HN 0.716 nan 8.250 nan 0.000 0.470 121 K N 0.339 120.782 120.400 0.071 0.000 3.077 121 K HA -0.198 3.849 4.320 -0.455 0.000 0.264 121 K C 0.774 177.403 176.600 0.048 0.000 1.008 121 K CA 0.822 57.150 56.287 0.067 0.000 0.740 121 K CB -1.715 30.822 32.500 0.062 0.000 1.273 121 K HN 0.778 nan 8.250 nan 0.000 0.477 122 S N -1.416 114.310 115.700 0.044 0.000 2.414 122 S HA -0.001 4.196 4.470 -0.455 0.000 0.227 122 S C 0.946 175.541 174.600 -0.007 0.000 1.022 122 S CA 0.437 58.634 58.200 -0.004 0.000 0.958 122 S CB 0.287 63.478 63.200 -0.016 0.000 0.797 122 S HN 0.144 nan 8.310 nan 0.000 0.493 123 V N 4.443 124.372 119.914 0.025 0.000 2.334 123 V HA 0.291 4.138 4.120 -0.455 0.000 0.267 123 V C 1.356 177.509 176.094 0.099 0.000 1.040 123 V CA -0.719 61.604 62.300 0.038 0.000 0.866 123 V CB 0.621 32.474 31.823 0.050 0.000 1.019 123 V HN 0.471 nan 8.190 nan 0.000 0.468 124 R N 3.008 123.555 120.500 0.079 0.000 2.161 124 R HA 0.227 4.295 4.340 -0.455 0.000 0.213 124 R C 0.233 176.593 176.300 0.099 0.000 1.055 124 R CA 0.447 56.596 56.100 0.081 0.000 0.996 124 R CB 0.603 30.928 30.300 0.041 0.000 0.901 124 R HN 0.619 nan 8.270 nan 0.000 0.456 125 E N 1.137 121.424 120.200 0.145 0.000 2.293 125 E HA 0.183 4.260 4.350 -0.455 0.000 0.270 125 E C -1.437 175.310 176.600 0.245 0.000 0.879 125 E CA -0.937 55.552 56.400 0.149 0.000 0.756 125 E CB 1.938 31.706 29.700 0.114 0.000 1.208 125 E HN -0.023 nan 8.360 nan 0.000 0.428 126 D N 0.941 121.480 120.400 0.232 0.000 2.472 126 D HA 0.356 4.723 4.640 -0.455 0.000 0.237 126 D C 0.003 176.401 176.300 0.164 0.000 1.141 126 D CA 0.824 54.959 54.000 0.225 0.000 0.875 126 D CB 1.164 42.067 40.800 0.172 0.000 1.192 126 D HN 0.556 nan 8.370 nan 0.000 0.450 127 G N -0.532 108.364 108.800 0.161 0.000 2.579 127 G HA2 0.427 4.114 3.960 -0.455 0.000 0.292 127 G HA3 0.427 4.114 3.960 -0.455 0.000 0.292 127 G C -1.564 173.166 174.900 -0.283 0.000 1.484 127 G CA -0.659 44.323 45.100 -0.196 0.000 0.813 127 G HN 0.313 nan 8.290 nan 0.000 0.515 128 V N 1.069 120.694 119.914 -0.481 0.000 2.350 128 V HA 0.599 4.446 4.120 -0.455 0.000 0.276 128 V C -0.824 174.972 176.094 -0.497 0.000 1.028 128 V CA -0.282 61.839 62.300 -0.298 0.000 0.860 128 V CB 0.156 31.877 31.823 -0.171 0.000 0.990 128 V HN 0.483 nan 8.190 nan 0.000 0.453 129 F N 2.727 122.654 119.950 -0.038 0.000 2.532 129 F HA 0.435 4.685 4.527 -0.462 0.000 0.321 129 F C 0.520 176.263 175.800 -0.095 0.000 1.089 129 F CA -0.701 57.267 58.000 -0.053 0.000 0.926 129 F CB 1.483 40.459 39.000 -0.040 0.000 1.168 129 F HN 0.367 nan 8.300 nan 0.000 0.459 130 N N 4.059 122.816 118.700 0.095 0.000 2.458 130 N HA 0.430 4.897 4.740 -0.455 0.000 0.270 130 N C -1.023 174.484 175.510 -0.004 0.000 1.102 130 N CA 0.009 53.060 53.050 0.002 0.000 0.967 130 N CB 0.780 39.261 38.487 -0.010 0.000 1.078 130 N HN 0.733 nan 8.380 nan 0.000 0.471 131 I N -0.297 120.219 120.570 -0.088 0.000 3.002 131 I HA 0.489 4.387 4.170 -0.455 0.000 0.310 131 I C -0.088 175.952 176.117 -0.128 0.000 1.087 131 I CA -0.981 60.253 61.300 -0.111 0.000 1.017 131 I CB 1.995 39.894 38.000 -0.169 0.000 1.226 131 I HN 0.330 nan 8.210 nan 0.000 0.443 132 S N 2.774 118.413 115.700 -0.101 0.000 2.537 132 S HA 0.660 4.857 4.470 -0.455 0.000 0.275 132 S C -0.396 174.123 174.600 -0.136 0.000 1.272 132 S CA -0.589 57.554 58.200 -0.094 0.000 1.050 132 S CB 1.360 64.530 63.200 -0.050 0.000 0.961 132 S HN 0.523 nan 8.310 nan 0.000 0.496 133 V N 2.596 122.417 119.914 -0.155 0.000 2.540 133 V HA 0.313 4.160 4.120 -0.455 0.000 0.302 133 V C -0.411 175.648 176.094 -0.059 0.000 1.035 133 V CA -0.789 61.373 62.300 -0.230 0.000 0.873 133 V CB 1.782 33.374 31.823 -0.384 0.000 0.992 133 V HN 1.002 nan 8.190 nan 0.000 0.428 134 D N 3.875 124.309 120.400 0.058 0.000 2.359 134 D HA 0.079 4.446 4.640 -0.455 0.000 0.250 134 D C 1.017 177.455 176.300 0.230 0.000 1.264 134 D CA 0.239 54.330 54.000 0.152 0.000 0.911 134 D CB 0.613 41.531 40.800 0.197 0.000 1.056 134 D HN 0.414 nan 8.370 nan 0.000 0.499 135 N N 1.359 120.142 118.700 0.138 0.000 2.453 135 N HA -0.120 4.347 4.740 -0.455 0.000 0.183 135 N C 1.458 177.051 175.510 0.138 0.000 1.041 135 N CA 1.113 54.246 53.050 0.139 0.000 0.900 135 N CB 0.140 38.672 38.487 0.076 0.000 0.961 135 N HN 0.565 nan 8.380 nan 0.000 0.443 136 T N -3.775 110.853 114.554 0.124 0.000 3.060 136 T HA 0.115 4.192 4.350 -0.455 0.000 0.249 136 T C 1.103 175.865 174.700 0.103 0.000 1.079 136 T CA -0.426 61.731 62.100 0.094 0.000 1.013 136 T CB -0.722 68.188 68.868 0.070 0.000 0.975 136 T HN 0.124 nan 8.240 nan 0.000 0.518 137 C N 2.150 121.538 119.300 0.147 0.000 2.593 137 C HA 0.489 4.676 4.460 -0.455 0.000 0.409 137 C C 2.257 177.282 174.990 0.058 0.000 1.304 137 C CA -0.115 58.981 59.018 0.130 0.000 2.007 137 C CB -0.329 27.516 27.740 0.176 0.000 2.614 137 C HN 0.623 nan 8.230 nan 0.000 0.585 138 S N 2.889 118.613 115.700 0.040 0.000 2.380 138 S HA -0.217 3.980 4.470 -0.455 0.000 0.229 138 S C 1.580 176.057 174.600 -0.204 0.000 1.043 138 S CA 2.031 60.195 58.200 -0.059 0.000 1.038 138 S CB -0.389 62.782 63.200 -0.049 0.000 0.872 138 S HN 0.850 nan 8.310 nan 0.000 0.456 139 L N 0.178 121.150 121.223 -0.417 0.000 2.141 139 L HA 0.124 4.191 4.340 -0.455 0.000 0.209 139 L C 0.960 177.626 176.870 -0.340 0.000 1.094 139 L CA 1.657 56.148 54.840 -0.580 0.000 0.763 139 L CB -0.380 41.117 42.059 -0.936 0.000 0.908 139 L HN 0.335 nan 8.230 nan 0.000 0.437 140 F N -1.022 118.947 119.950 0.031 0.000 2.708 140 F HA 0.290 4.516 4.527 -0.502 0.000 0.300 140 F C 0.979 176.800 175.800 0.034 0.000 1.118 140 F CA -0.756 57.274 58.000 0.051 0.000 1.307 140 F CB -0.037 39.009 39.000 0.077 0.000 0.986 140 F HN -0.156 nan 8.300 nan 0.000 0.522 141 R N 0.936 121.521 120.500 0.142 0.000 2.522 141 R HA 0.307 4.374 4.340 -0.455 0.000 0.284 141 R C 1.249 177.602 176.300 0.088 0.000 1.032 141 R CA 1.246 57.402 56.100 0.095 0.000 1.049 141 R CB 0.269 30.599 30.300 0.049 0.000 0.956 141 R HN 0.492 nan 8.270 nan 0.000 0.422 142 G N 3.373 112.218 108.800 0.075 0.000 2.176 142 G HA2 -0.259 3.428 3.960 -0.455 0.000 0.253 142 G HA3 -0.259 3.428 3.960 -0.455 0.000 0.253 142 G C 0.024 174.959 174.900 0.058 0.000 0.979 142 G CA 0.158 45.294 45.100 0.059 0.000 0.641 142 G HN 0.468 nan 8.290 nan 0.000 0.530 143 L N 0.247 121.515 121.223 0.076 0.000 2.431 143 L HA 0.531 4.599 4.340 -0.455 0.000 0.260 143 L C 0.958 177.841 176.870 0.022 0.000 1.098 143 L CA -1.167 53.703 54.840 0.049 0.000 0.800 143 L CB 0.562 42.657 42.059 0.060 0.000 1.210 143 L HN 0.052 nan 8.230 nan 0.000 0.465 144 Q N 0.360 120.154 119.800 -0.009 0.000 2.316 144 Q HA 0.153 4.220 4.340 -0.455 0.000 0.215 144 Q C 0.475 176.454 176.000 -0.036 0.000 1.020 144 Q CA -0.220 55.572 55.803 -0.018 0.000 0.970 144 Q CB 0.716 29.439 28.738 -0.026 0.000 1.187 144 Q HN 0.397 nan 8.270 nan 0.000 0.546 145 K N 0.245 120.628 120.400 -0.029 0.000 2.439 145 K HA -0.024 4.023 4.320 -0.455 0.000 0.197 145 K C -0.060 176.501 176.600 -0.066 0.000 1.041 145 K CA 0.826 57.091 56.287 -0.037 0.000 0.970 145 K CB 0.376 32.865 32.500 -0.018 0.000 0.773 145 K HN 0.432 nan 8.250 nan 0.000 0.479 146 E N 0.433 120.591 120.200 -0.071 0.000 2.272 146 E HA 0.252 4.329 4.350 -0.455 0.000 0.269 146 E C -0.918 175.617 176.600 -0.110 0.000 0.877 146 E CA -0.576 55.771 56.400 -0.089 0.000 0.755 146 E CB 2.068 31.732 29.700 -0.060 0.000 1.192 146 E HN -0.047 nan 8.360 nan 0.000 0.422 147 E N 1.222 121.329 120.200 -0.154 0.000 2.356 147 E HA 0.313 4.390 4.350 -0.455 0.000 0.275 147 E C -1.208 175.282 176.600 -0.183 0.000 0.904 147 E CA -0.775 55.520 56.400 -0.176 0.000 0.757 147 E CB 2.715 32.262 29.700 -0.254 0.000 1.232 147 E HN 0.169 nan 8.360 nan 0.000 0.442 148 V N 2.370 122.198 119.914 -0.144 0.000 2.364 148 V HA 0.370 4.217 4.120 -0.455 0.000 0.272 148 V C 0.156 176.164 176.094 -0.144 0.000 1.036 148 V CA -0.543 61.687 62.300 -0.117 0.000 0.880 148 V CB 1.083 32.861 31.823 -0.076 0.000 0.991 148 V HN 0.468 nan 8.190 nan 0.000 0.460 149 V N 3.923 123.747 119.914 -0.150 0.000 2.962 149 V HA 0.718 4.565 4.120 -0.455 0.000 0.313 149 V C -0.864 175.251 176.094 0.035 0.000 1.099 149 V CA -1.243 60.967 62.300 -0.150 0.000 0.971 149 V CB 2.096 33.557 31.823 -0.602 0.000 1.028 149 V HN 0.621 nan 8.190 nan 0.000 0.430 150 L N 3.691 124.995 121.223 0.136 0.000 2.278 150 L HA 0.601 4.668 4.340 -0.455 0.000 0.287 150 L C -0.699 176.366 176.870 0.326 0.000 1.072 150 L CA 0.183 55.139 54.840 0.194 0.000 0.819 150 L CB 0.226 42.379 42.059 0.157 0.000 1.176 150 L HN 0.734 nan 8.230 nan 0.000 0.435 151 L N 4.986 126.418 121.223 0.348 0.000 2.296 151 L HA 0.533 4.600 4.340 -0.455 0.000 0.286 151 L C 0.322 177.375 176.870 0.305 0.000 1.023 151 L CA -0.553 54.495 54.840 0.347 0.000 0.812 151 L CB 1.817 44.065 42.059 0.315 0.000 1.223 151 L HN 0.710 nan 8.230 nan 0.000 0.421 152 T N -1.595 113.119 114.554 0.266 0.000 2.922 152 T HA 0.280 4.357 4.350 -0.455 0.000 0.285 152 T C 0.084 174.847 174.700 0.106 0.000 1.005 152 T CA -0.819 61.380 62.100 0.165 0.000 1.061 152 T CB 0.818 69.736 68.868 0.083 0.000 1.007 152 T HN 0.573 nan 8.240 nan 0.000 0.502 153 H N 0.544 119.681 119.070 0.111 0.000 2.972 153 H HA 0.484 4.774 4.556 -0.443 0.000 0.343 153 H C 0.596 175.967 175.328 0.072 0.000 1.054 153 H CA 0.140 56.238 56.048 0.083 0.000 1.412 153 H CB -0.147 29.653 29.762 0.063 0.000 1.385 153 H HN 1.174 nan 8.280 nan 0.000 0.600 154 G N 3.184 112.038 108.800 0.090 0.000 2.470 154 G HA2 -0.054 3.633 3.960 -0.455 0.000 0.145 154 G HA3 -0.054 3.633 3.960 -0.455 0.000 0.145 154 G C -1.486 173.448 174.900 0.057 0.000 1.223 154 G CA -0.289 44.837 45.100 0.044 0.000 1.058 154 G HN 0.643 nan 8.290 nan 0.000 0.469 155 D N 0.527 120.954 120.400 0.045 0.000 2.332 155 D HA 0.676 5.043 4.640 -0.455 0.000 0.252 155 D C 0.410 176.733 176.300 0.038 0.000 1.050 155 D CA 0.527 54.559 54.000 0.052 0.000 0.970 155 D CB 1.595 42.425 40.800 0.051 0.000 1.141 155 D HN 0.920 nan 8.370 nan 0.000 0.485 156 S N -1.419 114.314 115.700 0.055 0.000 2.550 156 S HA 0.387 4.584 4.470 -0.455 0.000 0.270 156 S C -0.683 173.939 174.600 0.036 0.000 1.145 156 S CA -0.973 57.251 58.200 0.040 0.000 0.852 156 S CB 0.859 64.090 63.200 0.052 0.000 1.119 156 S HN 0.142 nan 8.310 nan 0.000 0.465 157 V N 2.787 122.689 119.914 -0.021 0.000 2.720 157 V HA 0.055 3.902 4.120 -0.455 0.000 0.307 157 V C 1.063 177.104 176.094 -0.088 0.000 1.071 157 V CA 0.961 63.213 62.300 -0.080 0.000 1.199 157 V CB 0.562 32.329 31.823 -0.094 0.000 0.900 157 V HN 1.069 nan 8.190 nan 0.000 0.494 158 D N 3.691 123.933 120.400 -0.264 0.000 2.685 158 D HA 0.117 4.484 4.640 -0.455 0.000 0.257 158 D C 0.624 176.828 176.300 -0.160 0.000 1.472 158 D CA 0.214 53.973 54.000 -0.402 0.000 1.125 158 D CB 0.319 40.645 40.800 -0.791 0.000 0.969 158 D HN 0.484 nan 8.370 nan 0.000 0.281 159 K N 0.468 120.776 120.400 -0.152 0.000 2.339 159 K HA 0.332 4.379 4.320 -0.455 0.000 0.286 159 K C -0.725 175.827 176.600 -0.081 0.000 1.050 159 K CA -0.335 55.903 56.287 -0.082 0.000 0.956 159 K CB 1.760 34.221 32.500 -0.065 0.000 0.990 159 K HN -0.015 nan 8.250 nan 0.000 0.475 160 V N 3.666 123.551 119.914 -0.049 0.000 2.461 160 V HA 0.179 4.026 4.120 -0.455 0.000 0.275 160 V C 0.446 176.530 176.094 -0.017 0.000 1.047 160 V CA -0.873 61.397 62.300 -0.050 0.000 0.955 160 V CB 0.953 32.773 31.823 -0.006 0.000 0.988 160 V HN 0.920 nan 8.190 nan 0.000 0.471 161 A N 4.235 127.026 122.820 -0.048 0.000 2.561 161 A HA 0.101 4.149 4.320 -0.455 0.000 0.234 161 A C 0.336 178.022 177.584 0.170 0.000 1.055 161 A CA -0.208 51.859 52.037 0.051 0.000 0.756 161 A CB -0.207 18.809 19.000 0.027 0.000 0.986 161 A HN 0.854 nan 8.150 nan 0.000 0.505 162 D N 0.746 121.225 120.400 0.132 0.000 2.472 162 D HA 0.375 4.742 4.640 -0.455 0.000 0.237 162 D C 1.423 177.775 176.300 0.088 0.000 1.141 162 D CA 1.920 55.976 54.000 0.092 0.000 0.875 162 D CB 0.581 41.415 40.800 0.057 0.000 1.192 162 D HN 1.135 nan 8.370 nan 0.000 0.450 163 G N 0.883 109.674 108.800 -0.016 0.000 2.199 163 G HA2 -0.267 3.420 3.960 -0.455 0.000 0.254 163 G HA3 -0.267 3.420 3.960 -0.455 0.000 0.254 163 G C 0.148 174.825 174.900 -0.373 0.000 0.982 163 G CA -0.243 44.740 45.100 -0.195 0.000 0.632 163 G HN 0.380 nan 8.290 nan 0.000 0.529 164 F N 1.426 121.292 119.950 -0.139 0.000 2.443 164 F HA 0.648 4.905 4.527 -0.450 0.000 0.335 164 F C 0.737 176.487 175.800 -0.085 0.000 1.104 164 F CA -0.663 57.254 58.000 -0.138 0.000 1.013 164 F CB 1.615 40.531 39.000 -0.140 0.000 1.136 164 F HN -0.157 nan 8.300 nan 0.000 0.470 165 K N 1.744 122.182 120.400 0.063 0.000 2.098 165 K HA 0.579 4.627 4.320 -0.455 0.000 0.258 165 K C -1.008 175.653 176.600 0.102 0.000 0.973 165 K CA -0.871 55.452 56.287 0.060 0.000 0.898 165 K CB 1.973 34.489 32.500 0.025 0.000 1.057 165 K HN 0.308 nan 8.250 nan 0.000 0.447 166 V N 3.418 123.385 119.914 0.088 0.000 2.488 166 V HA 0.018 3.865 4.120 -0.455 0.000 0.277 166 V C 0.903 177.075 176.094 0.129 0.000 1.046 166 V CA -0.084 62.276 62.300 0.100 0.000 0.986 166 V CB 1.020 32.885 31.823 0.070 0.000 0.989 166 V HN 0.721 nan 8.190 nan 0.000 0.475 167 V N 1.456 121.488 119.914 0.197 0.000 3.432 167 V HA 0.822 4.669 4.120 -0.455 0.000 0.298 167 V C 0.389 176.663 176.094 0.300 0.000 1.464 167 V CA 0.440 62.913 62.300 0.288 0.000 1.046 167 V CB 0.106 32.165 31.823 0.394 0.000 0.887 167 V HN 0.924 nan 8.190 nan 0.000 0.441 168 A N 1.320 124.260 122.820 0.201 0.000 2.589 168 A HA 0.957 5.004 4.320 -0.455 0.000 0.296 168 A C -0.604 177.017 177.584 0.063 0.000 1.062 168 A CA -0.614 51.467 52.037 0.074 0.000 0.686 168 A CB 1.799 20.828 19.000 0.047 0.000 1.282 168 A HN 0.757 nan 8.150 nan 0.000 0.404 169 R N -0.667 119.836 120.500 0.005 0.000 2.728 169 R HA 0.809 4.876 4.340 -0.455 0.000 0.274 169 R C -1.210 175.069 176.300 -0.036 0.000 1.032 169 R CA -0.456 55.643 56.100 -0.001 0.000 0.866 169 R CB 1.299 31.604 30.300 0.008 0.000 1.263 169 R HN 1.062 nan 8.270 nan 0.000 0.475 170 S N 0.257 115.928 115.700 -0.049 0.000 2.673 170 S HA 0.587 4.784 4.470 -0.455 0.000 0.256 170 S C 0.278 174.836 174.600 -0.070 0.000 1.141 170 S CA 0.571 58.732 58.200 -0.065 0.000 1.109 170 S CB 0.599 63.743 63.200 -0.093 0.000 1.101 170 S HN 1.439 nan 8.310 nan 0.000 0.471 171 G N 5.201 113.974 108.800 -0.046 0.000 2.523 171 G HA2 -0.298 3.389 3.960 -0.455 0.000 0.271 171 G HA3 -0.298 3.389 3.960 -0.455 0.000 0.271 171 G C 0.516 175.394 174.900 -0.035 0.000 1.146 171 G CA 0.236 45.310 45.100 -0.043 0.000 0.961 171 G HN 0.702 nan 8.290 nan 0.000 0.549 172 N N 0.875 119.546 118.700 -0.048 0.000 2.515 172 N HA 0.050 4.517 4.740 -0.455 0.000 0.185 172 N C 0.823 176.320 175.510 -0.021 0.000 1.109 172 N CA 0.818 53.845 53.050 -0.038 0.000 0.903 172 N CB 0.604 39.043 38.487 -0.079 0.000 0.969 172 N HN 0.533 nan 8.380 nan 0.000 0.450 173 I N 1.883 122.429 120.570 -0.040 0.000 2.291 173 I HA 0.095 3.992 4.170 -0.455 0.000 0.290 173 I C -0.122 175.993 176.117 -0.005 0.000 1.050 173 I CA -0.542 60.739 61.300 -0.032 0.000 1.245 173 I CB 1.433 39.380 38.000 -0.089 0.000 1.405 173 I HN -0.299 nan 8.210 nan 0.000 0.478 174 V N 6.457 126.385 119.914 0.022 0.000 2.479 174 V HA 0.123 3.970 4.120 -0.455 0.000 0.281 174 V C 1.102 177.224 176.094 0.048 0.000 1.031 174 V CA 0.291 62.611 62.300 0.033 0.000 1.038 174 V CB 0.967 32.805 31.823 0.025 0.000 0.981 174 V HN 0.943 nan 8.190 nan 0.000 0.478 175 A N 3.862 126.736 122.820 0.090 0.000 2.382 175 A HA 0.686 4.733 4.320 -0.455 0.000 0.228 175 A C 0.920 178.660 177.584 0.260 0.000 1.217 175 A CA 0.566 52.712 52.037 0.181 0.000 0.923 175 A CB 0.387 19.500 19.000 0.188 0.000 0.979 175 A HN 1.078 nan 8.150 nan 0.000 0.515 176 G N 0.015 108.940 108.800 0.209 0.000 2.755 176 G HA2 0.544 4.231 3.960 -0.455 0.000 0.297 176 G HA3 0.544 4.231 3.960 -0.455 0.000 0.297 176 G C -1.018 173.995 174.900 0.188 0.000 1.441 176 G CA -0.237 45.023 45.100 0.265 0.000 0.964 176 G HN 0.758 nan 8.290 nan 0.000 0.540 177 I N -1.127 119.525 120.570 0.137 0.000 2.865 177 I HA 0.962 4.859 4.170 -0.455 0.000 0.302 177 I C -0.367 175.855 176.117 0.174 0.000 1.140 177 I CA -1.508 59.878 61.300 0.143 0.000 1.021 177 I CB 2.596 40.631 38.000 0.058 0.000 1.233 177 I HN 0.886 nan 8.210 nan 0.000 0.427 178 A N 3.232 126.145 122.820 0.155 0.000 2.427 178 A HA 0.597 4.644 4.320 -0.455 0.000 0.298 178 A C -1.542 175.821 177.584 -0.367 0.000 1.036 178 A CA -0.572 51.385 52.037 -0.133 0.000 0.701 178 A CB 1.488 20.424 19.000 -0.106 0.000 1.250 178 A HN 0.722 nan 8.150 nan 0.000 0.412 179 N N 2.018 120.249 118.700 -0.781 0.000 2.707 179 N HA 0.148 4.616 4.740 -0.455 0.000 0.235 179 N C 0.490 175.601 175.510 -0.665 0.000 1.028 179 N CA -0.265 52.226 53.050 -0.931 0.000 0.906 179 N CB 0.890 38.450 38.487 -1.546 0.000 1.131 179 N HN 0.685 nan 8.380 nan 0.000 0.509 180 E N 0.768 120.701 120.200 -0.445 0.000 2.106 180 E HA -0.147 3.930 4.350 -0.455 0.000 0.192 180 E C 1.495 177.991 176.600 -0.173 0.000 0.984 180 E CA 1.157 57.401 56.400 -0.261 0.000 0.806 180 E CB 0.106 29.754 29.700 -0.087 0.000 0.750 180 E HN 0.720 nan 8.360 nan 0.000 0.458 181 S N 1.182 116.766 115.700 -0.194 0.000 2.382 181 S HA -0.120 4.078 4.470 -0.455 0.000 0.228 181 S C 1.797 176.314 174.600 -0.137 0.000 1.027 181 S CA 0.992 59.109 58.200 -0.139 0.000 0.991 181 S CB -0.161 62.953 63.200 -0.142 0.000 0.823 181 S HN 0.120 nan 8.310 nan 0.000 0.469 182 K N 0.862 121.131 120.400 -0.219 0.000 2.426 182 K HA 0.190 4.238 4.320 -0.455 0.000 0.193 182 K C -0.168 176.378 176.600 -0.090 0.000 1.028 182 K CA 0.053 56.238 56.287 -0.170 0.000 1.047 182 K CB -0.009 32.328 32.500 -0.273 0.000 0.821 182 K HN 0.315 nan 8.250 nan 0.000 0.513 183 K N 1.070 121.406 120.400 -0.106 0.000 3.096 183 K HA -0.175 3.872 4.320 -0.455 0.000 0.266 183 K C -0.916 175.742 176.600 0.097 0.000 1.043 183 K CA 0.474 56.808 56.287 0.078 0.000 0.758 183 K CB -1.740 30.871 32.500 0.185 0.000 1.260 183 K HN 0.212 nan 8.250 nan 0.000 0.481 184 L N 1.305 122.394 121.223 -0.224 0.000 2.287 184 L HA 0.475 4.542 4.340 -0.455 0.000 0.287 184 L C -0.267 176.448 176.870 -0.258 0.000 1.022 184 L CA -0.854 53.965 54.840 -0.034 0.000 0.814 184 L CB 0.613 42.703 42.059 0.051 0.000 1.217 184 L HN -0.003 nan 8.230 nan 0.000 0.420 185 Y N 0.984 121.349 120.300 0.108 0.000 2.425 185 Y HA 0.688 4.955 4.550 -0.473 0.000 0.344 185 Y C 0.561 176.417 175.900 -0.073 0.000 0.969 185 Y CA -0.851 57.254 58.100 0.009 0.000 1.052 185 Y CB 2.471 40.892 38.460 -0.064 0.000 1.215 185 Y HN 0.535 nan 8.280 nan 0.000 0.451 186 G N 0.831 109.661 108.800 0.049 0.000 2.513 186 G HA2 0.717 4.404 3.960 -0.455 0.000 0.317 186 G HA3 0.717 4.404 3.960 -0.455 0.000 0.317 186 G C -1.621 173.216 174.900 -0.106 0.000 1.277 186 G CA -0.948 44.102 45.100 -0.084 0.000 0.955 186 G HN 0.781 nan 8.290 nan 0.000 0.484 187 A N 1.744 124.410 122.820 -0.258 0.000 2.353 187 A HA 0.586 4.634 4.320 -0.455 0.000 0.299 187 A C 0.581 177.860 177.584 -0.508 0.000 1.089 187 A CA -0.580 51.169 52.037 -0.480 0.000 0.736 187 A CB 1.980 20.468 19.000 -0.853 0.000 1.195 187 A HN 0.598 nan 8.150 nan 0.000 0.447 188 Q N 1.810 121.419 119.800 -0.319 0.000 2.079 188 Q HA 0.024 4.092 4.340 -0.455 0.000 0.200 188 Q C 0.503 176.375 176.000 -0.214 0.000 0.974 188 Q CA 1.863 57.560 55.803 -0.177 0.000 0.840 188 Q CB -0.482 28.256 28.738 -0.001 0.000 0.898 188 Q HN 0.818 nan 8.270 nan 0.000 0.430 189 F N -1.092 118.809 119.950 -0.081 0.000 2.373 189 F HA 0.366 4.804 4.527 -0.149 0.000 0.302 189 F C 0.216 175.920 175.800 -0.160 0.000 1.247 189 F CA -0.721 57.245 58.000 -0.057 0.000 1.169 189 F CB 0.209 39.230 39.000 0.036 0.000 1.309 189 F HN -0.077 nan 8.300 nan 0.000 0.537 190 H N 1.717 120.930 119.070 0.238 0.000 2.691 190 H HA 0.204 4.583 4.556 -0.295 0.000 0.281 190 H C -1.884 173.545 175.328 0.169 0.000 1.121 190 H CA -1.557 54.549 56.048 0.097 0.000 1.254 190 H CB 1.033 30.839 29.762 0.073 0.000 1.390 190 H HN 0.409 nan 8.280 nan 0.000 0.491 191 P HA -0.120 nan 4.420 nan 0.000 0.229 191 P C 1.183 178.560 177.300 0.128 0.000 1.160 191 P CA 0.757 63.982 63.100 0.208 0.000 0.777 191 P CB 0.442 32.220 31.700 0.129 0.000 0.814 192 E N 0.317 120.581 120.200 0.107 0.000 2.481 192 E HA 0.019 4.096 4.350 -0.455 0.000 0.195 192 E C 0.239 176.875 176.600 0.060 0.000 1.047 192 E CA 0.348 56.788 56.400 0.066 0.000 0.867 192 E CB -0.487 29.245 29.700 0.054 0.000 0.858 192 E HN 0.071 nan 8.360 nan 0.000 0.513 193 V N 1.134 121.099 119.914 0.085 0.000 2.483 193 V HA 0.389 4.237 4.120 -0.455 0.000 0.295 193 V C 1.603 177.729 176.094 0.053 0.000 1.035 193 V CA -0.210 62.122 62.300 0.053 0.000 0.896 193 V CB 1.521 33.369 31.823 0.041 0.000 0.986 193 V HN 0.183 nan 8.190 nan 0.000 0.447 194 G N 2.632 111.449 108.800 0.028 0.000 2.462 194 G HA2 -0.149 3.538 3.960 -0.455 0.000 0.220 194 G HA3 -0.149 3.538 3.960 -0.455 0.000 0.220 194 G C 1.175 176.087 174.900 0.020 0.000 1.121 194 G CA 0.554 45.667 45.100 0.021 0.000 0.758 194 G HN 0.675 nan 8.290 nan 0.000 0.559 195 L N 0.669 121.904 121.223 0.021 0.000 2.261 195 L HA -0.028 4.040 4.340 -0.455 0.000 0.216 195 L C 1.093 177.976 176.870 0.023 0.000 1.114 195 L CA 0.531 55.379 54.840 0.014 0.000 0.777 195 L CB -0.660 41.405 42.059 0.010 0.000 0.910 195 L HN 0.019 nan 8.230 nan 0.000 0.440 196 T N 0.298 114.886 114.554 0.056 0.000 2.776 196 T HA -0.002 4.075 4.350 -0.455 0.000 0.292 196 T C 1.137 175.857 174.700 0.033 0.000 0.921 196 T CA -0.042 62.094 62.100 0.060 0.000 1.038 196 T CB 1.084 70.050 68.868 0.163 0.000 0.910 196 T HN 0.244 nan 8.240 nan 0.000 0.536 197 E N 3.614 123.811 120.200 -0.004 0.000 2.065 197 E HA -0.230 3.847 4.350 -0.455 0.000 0.201 197 E C 0.806 177.412 176.600 0.010 0.000 1.016 197 E CA 1.262 57.658 56.400 -0.005 0.000 0.818 197 E CB 0.133 29.819 29.700 -0.024 0.000 0.749 197 E HN 0.451 nan 8.360 nan 0.000 0.453 198 N N -0.226 118.482 118.700 0.013 0.000 2.546 198 N HA 0.090 4.558 4.740 -0.455 0.000 0.286 198 N C 0.599 176.155 175.510 0.076 0.000 1.259 198 N CA 0.476 53.547 53.050 0.035 0.000 0.939 198 N CB 1.107 39.611 38.487 0.029 0.000 1.243 198 N HN 0.225 nan 8.380 nan 0.000 0.511 199 G N 1.023 109.875 108.800 0.088 0.000 2.432 199 G HA2 -0.222 3.465 3.960 -0.455 0.000 0.219 199 G HA3 -0.222 3.465 3.960 -0.455 0.000 0.219 199 G C 1.747 176.693 174.900 0.076 0.000 1.135 199 G CA 0.603 45.778 45.100 0.126 0.000 0.767 199 G HN 0.156 nan 8.290 nan 0.000 0.550 200 K N 0.427 120.850 120.400 0.038 0.000 2.097 200 K HA 0.012 4.060 4.320 -0.455 0.000 0.206 200 K C 2.605 179.197 176.600 -0.014 0.000 1.049 200 K CA 0.586 56.872 56.287 -0.002 0.000 0.933 200 K CB -0.793 31.698 32.500 -0.015 0.000 0.717 200 K HN 0.294 nan 8.250 nan 0.000 0.442 201 V N 1.610 121.535 119.914 0.018 0.000 2.343 201 V HA -0.208 3.639 4.120 -0.455 0.000 0.247 201 V C 2.335 178.447 176.094 0.030 0.000 1.051 201 V CA 1.383 63.695 62.300 0.020 0.000 1.036 201 V CB -0.391 31.461 31.823 0.048 0.000 0.654 201 V HN 0.165 nan 8.190 nan 0.000 0.451 202 I N -0.433 120.187 120.570 0.083 0.000 2.226 202 I HA -0.257 3.640 4.170 -0.455 0.000 0.245 202 I C 2.268 178.398 176.117 0.022 0.000 1.100 202 I CA 1.620 62.980 61.300 0.100 0.000 1.374 202 I CB -0.282 37.856 38.000 0.229 0.000 1.057 202 I HN 0.245 nan 8.210 nan 0.000 0.413 203 L N 0.273 121.501 121.223 0.008 0.000 2.056 203 L HA -0.204 3.863 4.340 -0.455 0.000 0.207 203 L C 2.542 179.371 176.870 -0.069 0.000 1.078 203 L CA 1.282 56.120 54.840 -0.003 0.000 0.749 203 L CB -0.566 41.481 42.059 -0.020 0.000 0.901 203 L HN 0.142 nan 8.230 nan 0.000 0.433 204 K N 0.349 120.644 120.400 -0.175 0.000 2.032 204 K HA -0.200 3.847 4.320 -0.455 0.000 0.209 204 K C 2.033 178.483 176.600 -0.249 0.000 1.048 204 K CA 1.620 57.671 56.287 -0.393 0.000 0.927 204 K CB -0.024 32.274 32.500 -0.337 0.000 0.712 204 K HN 0.205 nan 8.250 nan 0.000 0.441 205 N N 0.173 118.811 118.700 -0.102 0.000 2.036 205 N HA -0.219 4.249 4.740 -0.455 0.000 0.195 205 N C 1.639 177.100 175.510 -0.081 0.000 1.037 205 N CA 1.560 54.569 53.050 -0.069 0.000 0.855 205 N CB -0.527 37.919 38.487 -0.068 0.000 1.033 205 N HN 0.215 nan 8.380 nan 0.000 0.423 206 F N 1.484 121.308 119.950 -0.209 0.000 2.084 206 F HA -0.023 4.253 4.527 -0.419 0.000 0.296 206 F C 2.149 177.893 175.800 -0.094 0.000 1.111 206 F CA 1.086 58.965 58.000 -0.202 0.000 1.224 206 F CB -0.384 38.501 39.000 -0.191 0.000 0.991 206 F HN -0.066 nan 8.300 nan 0.000 0.471 207 L N -1.247 119.892 121.223 -0.140 0.000 2.044 207 L HA -0.222 3.845 4.340 -0.455 0.000 0.205 207 L C 2.412 179.300 176.870 0.030 0.000 1.075 207 L CA 1.515 56.276 54.840 -0.132 0.000 0.747 207 L CB -1.024 41.033 42.059 -0.004 0.000 0.903 207 L HN 0.222 nan 8.230 nan 0.000 0.435 208 Y N -0.174 120.073 120.300 -0.089 0.000 2.163 208 Y HA -0.152 4.129 4.550 -0.449 0.000 0.288 208 Y C 2.540 178.386 175.900 -0.090 0.000 1.112 208 Y CA 0.095 58.157 58.100 -0.063 0.000 1.104 208 Y CB -0.063 38.387 38.460 -0.017 0.000 1.016 208 Y HN 0.172 nan 8.280 nan 0.000 0.497 209 D N 0.460 120.911 120.400 0.086 0.000 2.103 209 D HA -0.103 4.264 4.640 -0.455 0.000 0.199 209 D C 2.024 178.290 176.300 -0.057 0.000 0.978 209 D CA 1.267 55.274 54.000 0.011 0.000 0.829 209 D CB -0.282 40.517 40.800 -0.002 0.000 0.981 209 D HN 0.303 nan 8.370 nan 0.000 0.464 210 I N 0.744 121.229 120.570 -0.141 0.000 2.277 210 I HA -0.103 3.794 4.170 -0.455 0.000 0.243 210 I C 2.271 178.262 176.117 -0.211 0.000 1.094 210 I CA 0.981 62.175 61.300 -0.177 0.000 1.393 210 I CB -0.037 37.804 38.000 -0.266 0.000 1.078 210 I HN -0.082 nan 8.210 nan 0.000 0.417 211 A N -0.095 122.517 122.820 -0.348 0.000 2.081 211 A HA 0.312 4.360 4.320 -0.455 0.000 0.214 211 A C 1.882 179.388 177.584 -0.129 0.000 1.158 211 A CA 0.810 52.668 52.037 -0.298 0.000 0.724 211 A CB -0.435 18.273 19.000 -0.486 0.000 0.826 211 A HN 0.541 nan 8.150 nan 0.000 0.463 212 G N -1.420 107.333 108.800 -0.079 0.000 2.143 212 G HA2 -0.269 3.418 3.960 -0.455 0.000 0.248 212 G HA3 -0.269 3.418 3.960 -0.455 0.000 0.248 212 G C 0.226 175.114 174.900 -0.020 0.000 0.991 212 G CA 0.069 45.148 45.100 -0.035 0.000 0.689 212 G HN 0.640 nan 8.290 nan 0.000 0.522 213 C N 1.526 120.835 119.300 0.015 0.000 2.653 213 C HA 0.578 4.765 4.460 -0.455 0.000 0.421 213 C C 1.547 176.539 174.990 0.002 0.000 1.334 213 C CA 0.250 59.298 59.018 0.050 0.000 1.885 213 C CB 0.473 28.286 27.740 0.121 0.000 2.645 213 C HN 1.095 nan 8.230 nan 0.000 0.601 214 S N 2.123 117.799 115.700 -0.040 0.000 2.537 214 S HA 0.468 4.666 4.470 -0.455 0.000 0.275 214 S C 0.532 175.069 174.600 -0.105 0.000 1.272 214 S CA -0.041 58.069 58.200 -0.149 0.000 1.050 214 S CB 1.187 64.324 63.200 -0.105 0.000 0.961 214 S HN 1.037 nan 8.310 nan 0.000 0.496 215 G N 2.655 111.265 108.800 -0.317 0.000 3.709 215 G HA2 0.424 4.111 3.960 -0.455 0.000 0.272 215 G HA3 0.424 4.111 3.960 -0.455 0.000 0.272 215 G C 0.197 175.156 174.900 0.098 0.000 1.259 215 G CA -0.162 44.964 45.100 0.042 0.000 1.512 215 G HN 1.043 nan 8.290 nan 0.000 0.625 216 T N -1.462 113.100 114.554 0.013 0.000 2.900 216 T HA 0.748 4.825 4.350 -0.455 0.000 0.295 216 T C -0.540 174.140 174.700 -0.033 0.000 1.044 216 T CA -0.997 61.007 62.100 -0.160 0.000 0.995 216 T CB 1.980 70.711 68.868 -0.229 0.000 1.072 216 T HN 0.313 nan 8.240 nan 0.000 0.473 217 F N -0.883 119.010 119.950 -0.095 0.000 2.631 217 F HA 0.867 5.120 4.527 -0.456 0.000 0.328 217 F C -0.080 175.683 175.800 -0.062 0.000 1.067 217 F CA -1.160 56.809 58.000 -0.051 0.000 0.969 217 F CB 1.571 40.548 39.000 -0.038 0.000 1.332 217 F HN 0.707 nan 8.300 nan 0.000 0.490 218 T N 1.872 116.530 114.554 0.174 0.000 2.815 218 T HA 0.668 4.745 4.350 -0.455 0.000 0.289 218 T C -0.822 173.982 174.700 0.174 0.000 1.000 218 T CA -0.357 61.792 62.100 0.083 0.000 0.958 218 T CB 0.394 69.275 68.868 0.021 0.000 0.944 218 T HN 1.081 nan 8.240 nan 0.000 0.442 219 V N 0.000 120.019 119.914 0.175 0.000 2.409 219 V HA 0.000 3.847 4.120 -0.455 0.000 0.244 219 V CA 0.000 62.387 62.300 0.145 0.000 1.235 219 V CB 0.000 31.943 31.823 0.199 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556