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 3fzz_1_A DATA FIRST_RESID 21 DATA SEQUENCE IIGGNEISPH SRPYMAYYEF LKVGGKKMFc GGFLVRDKFV LTAAHcKGRS DATA SEQUENCE MTVTLGAHNI KAKEETQQII PVAKAIPHPD YNPDDRSNDI MLLKLVRNAK DATA SEQUENCE RTRAVRPLNL PRRNAHVKPG DEcYVAGWGK VTPDGEFPKT LHEVKLTVQK DATA SEQUENCE DQVcESQFQS SYNRANEIcV GDSKIKGASF EEDSGGPLVc KRAAAGIVSY DATA SEQUENCE GQTDGSAPQV FTRVLSFVSW IKKTMKH 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.142 176.117 0.041 0.000 1.063 21 I CA 0.000 61.328 61.300 0.046 0.000 1.566 21 I CB 0.000 38.055 38.000 0.092 0.000 1.214 22 I N 5.622 126.219 120.570 0.044 0.000 2.428 22 I HA 0.470 4.644 4.170 0.008 0.000 0.289 22 I C 1.383 177.535 176.117 0.057 0.000 1.019 22 I CA 0.015 61.342 61.300 0.045 0.000 1.351 22 I CB 1.168 39.195 38.000 0.045 0.000 1.412 22 I HN 0.909 nan 8.210 nan 0.000 0.513 23 G N 4.135 112.969 108.800 0.057 0.000 2.225 23 G HA2 -0.187 3.778 3.960 0.008 0.000 0.267 23 G HA3 -0.187 3.778 3.960 0.008 0.000 0.267 23 G C 0.342 175.283 174.900 0.068 0.000 1.024 23 G CA 0.264 45.398 45.100 0.056 0.000 0.784 23 G HN 1.019 nan 8.290 nan 0.000 0.507 24 G N -0.370 108.491 108.800 0.102 0.000 2.990 24 G HA2 0.747 4.712 3.960 0.008 0.000 0.208 24 G HA3 0.747 4.712 3.960 0.008 0.000 0.208 24 G C -0.108 174.875 174.900 0.139 0.000 1.334 24 G CA -0.113 45.058 45.100 0.118 0.000 1.024 24 G HN 0.931 nan 8.290 nan 0.000 0.574 25 N N -0.794 117.968 118.700 0.103 0.000 2.509 25 N HA 0.252 4.996 4.740 0.008 0.000 0.280 25 N C -1.234 174.091 175.510 -0.308 0.000 1.306 25 N CA -0.646 52.400 53.050 -0.008 0.000 0.782 25 N CB 2.723 41.203 38.487 -0.012 0.000 1.493 25 N HN 0.506 nan 8.380 nan 0.000 0.498 26 E N 1.145 121.019 120.200 -0.543 0.000 2.316 26 E HA 0.174 4.529 4.350 0.008 0.000 0.275 26 E C 0.310 176.763 176.600 -0.245 0.000 1.029 26 E CA -0.673 55.319 56.400 -0.679 0.000 0.871 26 E CB 0.629 30.073 29.700 -0.428 0.000 1.022 26 E HN 0.523 nan 8.360 nan 0.000 0.418 27 I N 1.038 121.516 120.570 -0.153 0.000 3.004 27 I HA 0.167 4.342 4.170 0.008 0.000 0.287 27 I C 0.167 176.219 176.117 -0.108 0.000 1.144 27 I CA -0.653 60.591 61.300 -0.093 0.000 1.353 27 I CB 1.081 39.025 38.000 -0.093 0.000 1.417 27 I HN 0.248 nan 8.210 nan 0.000 0.602 28 S N 5.093 120.703 115.700 -0.150 0.000 2.509 28 S HA 0.152 4.627 4.470 0.008 0.000 0.287 28 S C -2.156 172.240 174.600 -0.340 0.000 1.248 28 S CA -0.536 57.537 58.200 -0.211 0.000 1.089 28 S CB -0.382 62.731 63.200 -0.145 0.000 0.900 28 S HN 0.496 nan 8.310 nan 0.000 0.496 29 P HA -0.020 nan 4.420 nan 0.000 0.263 29 P C 0.174 177.163 177.300 -0.518 0.000 1.175 29 P CA 0.536 63.051 63.100 -0.973 0.000 0.761 29 P CB 0.124 31.147 31.700 -1.129 0.000 0.794 30 H N -0.064 118.945 119.070 -0.101 0.000 3.211 30 H HA -0.146 4.414 4.556 0.006 0.000 0.240 30 H C 1.029 176.300 175.328 -0.096 0.000 1.148 30 H CA 1.284 57.293 56.048 -0.066 0.000 1.160 30 H CB -2.275 27.459 29.762 -0.048 0.000 1.232 30 H HN 0.546 nan 8.280 nan 0.000 0.321 31 S N -0.074 115.589 115.700 -0.062 0.000 2.603 31 S HA 0.111 4.586 4.470 0.008 0.000 0.220 31 S C 0.993 175.516 174.600 -0.128 0.000 0.967 31 S CA 0.082 58.234 58.200 -0.081 0.000 0.920 31 S CB 0.318 63.455 63.200 -0.105 0.000 0.773 31 S HN 0.421 nan 8.310 nan 0.000 0.529 32 R N 1.608 121.979 120.500 -0.216 0.000 2.629 32 R HA 0.291 4.636 4.340 0.008 0.000 0.277 32 R C -2.467 173.427 176.300 -0.677 0.000 1.637 32 R CA -1.579 54.195 56.100 -0.543 0.000 1.663 32 R CB 0.991 30.950 30.300 -0.568 0.000 1.228 32 R HN 0.228 nan 8.270 nan 0.000 0.632 33 P HA -0.141 nan 4.420 nan 0.000 0.239 33 P C 0.178 177.451 177.300 -0.044 0.000 1.184 33 P CA 0.930 63.966 63.100 -0.106 0.000 0.760 33 P CB 0.046 31.754 31.700 0.015 0.000 0.884 34 Y N -3.719 116.670 120.300 0.147 0.000 2.478 34 Y HA 0.345 4.897 4.550 0.004 0.000 0.261 34 Y C 1.140 177.195 175.900 0.259 0.000 1.127 34 Y CA -0.921 57.292 58.100 0.189 0.000 1.288 34 Y CB -1.025 37.548 38.460 0.189 0.000 1.084 34 Y HN -0.270 nan 8.280 nan 0.000 0.530 35 M N 2.210 121.864 119.600 0.089 0.000 2.248 35 M HA 0.317 4.802 4.480 0.008 0.000 0.345 35 M C -0.032 176.545 176.300 0.462 0.000 1.243 35 M CA -0.287 55.199 55.300 0.309 0.000 1.090 35 M CB 0.184 32.843 32.600 0.099 0.000 1.683 35 M HN 0.405 nan 8.290 nan 0.000 0.450 36 A N 4.814 127.954 122.820 0.534 0.000 2.330 36 A HA 0.507 4.832 4.320 0.008 0.000 0.313 36 A C -1.450 176.421 177.584 0.478 0.000 1.124 36 A CA -0.616 51.674 52.037 0.421 0.000 0.774 36 A CB 0.753 19.919 19.000 0.276 0.000 1.198 36 A HN 0.720 nan 8.150 nan 0.000 0.465 37 Y N 2.827 123.137 120.300 0.017 0.000 2.477 37 Y HA 0.420 4.974 4.550 0.007 0.000 0.349 37 Y C -0.692 175.213 175.900 0.009 0.000 0.977 37 Y CA -0.276 57.656 58.100 -0.281 0.000 1.214 37 Y CB 0.430 38.340 38.460 -0.916 0.000 1.124 37 Y HN 0.612 nan 8.280 nan 0.000 0.521 38 Y N 6.499 126.681 120.300 -0.197 0.000 2.417 38 Y HA 0.423 4.977 4.550 0.007 0.000 0.336 38 Y C -0.590 175.239 175.900 -0.117 0.000 0.961 38 Y CA -0.771 57.295 58.100 -0.056 0.000 1.215 38 Y CB 0.516 39.014 38.460 0.063 0.000 1.120 38 Y HN 0.604 nan 8.280 nan 0.000 0.499 39 E N 6.678 126.857 120.200 -0.034 0.000 2.216 39 E HA 0.355 4.710 4.350 0.008 0.000 0.279 39 E C -1.422 175.145 176.600 -0.055 0.000 0.997 39 E CA -0.705 55.554 56.400 -0.235 0.000 0.817 39 E CB 1.311 30.949 29.700 -0.104 0.000 1.096 39 E HN 0.623 nan 8.360 nan 0.000 0.393 40 F N 0.522 120.332 119.950 -0.234 0.000 2.662 40 F HA 0.523 5.054 4.527 0.007 0.000 0.312 40 F C -1.505 174.241 175.800 -0.091 0.000 1.113 40 F CA -1.348 56.574 58.000 -0.130 0.000 0.951 40 F CB 0.809 39.705 39.000 -0.174 0.000 1.344 40 F HN 0.120 nan 8.300 nan 0.000 0.462 41 L N 2.384 123.693 121.223 0.143 0.000 2.272 41 L HA 0.639 4.984 4.340 0.008 0.000 0.289 41 L C 0.376 177.334 176.870 0.146 0.000 1.032 41 L CA -0.906 53.976 54.840 0.070 0.000 0.810 41 L CB 1.053 43.142 42.059 0.051 0.000 1.205 41 L HN 0.986 nan 8.230 nan 0.000 0.422 42 K N 2.662 123.129 120.400 0.111 0.000 2.219 42 K HA 0.325 4.649 4.320 0.008 0.000 0.258 42 K C 0.152 176.796 176.600 0.073 0.000 1.008 42 K CA -0.320 56.039 56.287 0.120 0.000 0.928 42 K CB 0.913 33.470 32.500 0.095 0.000 0.983 42 K HN 0.484 nan 8.250 nan 0.000 0.484 43 V N 1.571 121.524 119.914 0.065 0.000 2.790 43 V HA 0.341 4.466 4.120 0.008 0.000 0.304 43 V C 1.431 177.547 176.094 0.036 0.000 1.142 43 V CA 2.319 64.647 62.300 0.046 0.000 1.282 43 V CB -0.410 31.437 31.823 0.040 0.000 0.877 43 V HN 2.156 nan 8.190 nan 0.000 0.504 44 G N 4.353 113.171 108.800 0.030 0.000 4.731 44 G HA2 -0.042 3.923 3.960 0.008 0.000 0.266 44 G HA3 -0.042 3.923 3.960 0.008 0.000 0.266 44 G C 0.996 175.910 174.900 0.022 0.000 1.635 44 G CA 0.611 45.725 45.100 0.024 0.000 1.229 44 G HN 2.080 nan 8.290 nan 0.000 0.663 45 G N -0.024 108.789 108.800 0.022 0.000 3.611 45 G HA2 0.347 4.312 3.960 0.008 0.000 0.207 45 G HA3 0.347 4.312 3.960 0.008 0.000 0.207 45 G C 0.379 175.285 174.900 0.011 0.000 1.548 45 G CA 1.048 46.158 45.100 0.017 0.000 0.855 45 G HN 0.768 nan 8.290 nan 0.000 0.804 46 K N 2.238 122.644 120.400 0.009 0.000 2.473 46 K HA 0.388 4.713 4.320 0.008 0.000 0.277 46 K C 0.421 176.999 176.600 -0.035 0.000 1.052 46 K CA 0.554 56.839 56.287 -0.004 0.000 1.114 46 K CB 0.256 32.759 32.500 0.005 0.000 0.869 46 K HN 0.331 nan 8.250 nan 0.000 0.481 47 K N 5.607 125.975 120.400 -0.052 0.000 2.339 47 K HA 0.152 4.477 4.320 0.008 0.000 0.286 47 K C -0.002 176.483 176.600 -0.191 0.000 1.050 47 K CA -0.042 56.176 56.287 -0.115 0.000 0.956 47 K CB 0.356 32.810 32.500 -0.077 0.000 0.990 47 K HN 0.471 nan 8.250 nan 0.000 0.475 48 M N 1.422 120.769 119.600 -0.422 0.000 2.821 48 M HA 0.765 5.249 4.480 0.008 0.000 0.304 48 M C -0.348 175.424 176.300 -0.881 0.000 1.233 48 M CA -1.393 53.533 55.300 -0.623 0.000 0.851 48 M CB 1.384 33.537 32.600 -0.745 0.000 1.723 48 M HN 0.782 nan 8.290 nan 0.000 0.493 49 F N -1.270 118.098 119.950 -0.970 0.000 2.662 49 F HA 0.851 5.382 4.527 0.007 0.000 0.312 49 F C -1.510 173.935 175.800 -0.592 0.000 1.113 49 F CA -0.988 56.413 58.000 -0.999 0.000 0.951 49 F CB 1.232 39.561 39.000 -1.119 0.000 1.344 49 F HN 0.543 nan 8.300 nan 0.000 0.462 50 c N 0.449 118.892 118.600 -0.263 0.000 3.236 50 c HA 0.884 5.459 4.570 0.008 0.000 0.312 50 c C 0.682 174.907 174.090 0.226 0.000 1.374 50 c CA -0.363 55.956 56.329 -0.017 0.000 1.455 50 c CB 1.702 44.264 42.510 0.087 0.000 1.834 50 c HN 1.278 nan 8.230 nan 0.000 0.460 51 G N -0.166 108.817 108.800 0.305 0.000 2.616 51 G HA2 0.634 4.598 3.960 0.008 0.000 0.268 51 G HA3 0.634 4.598 3.960 0.008 0.000 0.268 51 G C -0.061 175.077 174.900 0.396 0.000 1.213 51 G CA 0.496 45.857 45.100 0.435 0.000 0.926 51 G HN 1.389 nan 8.290 nan 0.000 0.523 52 G N -1.704 107.351 108.800 0.427 0.000 2.488 52 G HA2 0.692 4.657 3.960 0.008 0.000 0.301 52 G HA3 0.692 4.657 3.960 0.008 0.000 0.301 52 G C -1.539 173.630 174.900 0.449 0.000 1.339 52 G CA -0.532 44.746 45.100 0.297 0.000 0.803 52 G HN 1.271 nan 8.290 nan 0.000 0.482 53 F N -1.608 118.473 119.950 0.218 0.000 2.608 53 F HA 0.757 5.293 4.527 0.015 0.000 0.309 53 F C -0.957 174.961 175.800 0.198 0.000 1.103 53 F CA -1.521 56.638 58.000 0.266 0.000 0.954 53 F CB 1.489 40.658 39.000 0.283 0.000 1.267 53 F HN 0.489 nan 8.300 nan 0.000 0.444 54 L N 3.161 124.595 121.223 0.352 0.000 2.455 54 L HA 0.403 4.748 4.340 0.008 0.000 0.272 54 L C 0.701 177.717 176.870 0.242 0.000 1.174 54 L CA 0.288 55.262 54.840 0.224 0.000 0.869 54 L CB 1.369 43.562 42.059 0.225 0.000 1.130 54 L HN 0.804 nan 8.230 nan 0.000 0.474 55 V N 0.876 120.881 119.914 0.151 0.000 3.219 55 V HA 0.522 4.646 4.120 0.008 0.000 0.240 55 V C 0.838 176.994 176.094 0.103 0.000 1.222 55 V CA -0.200 62.185 62.300 0.141 0.000 1.181 55 V CB 0.203 32.086 31.823 0.101 0.000 0.941 55 V HN 0.731 nan 8.190 nan 0.000 0.471 56 R N -0.014 120.560 120.500 0.122 0.000 2.885 56 R HA 0.532 4.877 4.340 0.008 0.000 0.260 56 R C 0.455 176.837 176.300 0.138 0.000 1.107 56 R CA -0.271 55.901 56.100 0.121 0.000 0.978 56 R CB 0.656 31.024 30.300 0.113 0.000 1.227 56 R HN -0.003 nan 8.270 nan 0.000 0.473 57 D N 0.427 120.894 120.400 0.112 0.000 2.149 57 D HA -0.117 4.528 4.640 0.008 0.000 0.198 57 D C 0.546 176.863 176.300 0.028 0.000 0.990 57 D CA 1.467 55.507 54.000 0.067 0.000 0.839 57 D CB 0.313 41.141 40.800 0.047 0.000 0.948 57 D HN 0.218 nan 8.370 nan 0.000 0.460 58 K N -1.248 119.163 120.400 0.019 0.000 2.414 58 K HA 0.137 4.461 4.320 0.008 0.000 0.204 58 K C -0.708 175.616 176.600 -0.459 0.000 1.026 58 K CA -0.182 55.981 56.287 -0.206 0.000 1.108 58 K CB 0.386 32.715 32.500 -0.284 0.000 0.855 58 K HN -0.097 nan 8.250 nan 0.000 0.517 59 F N 0.125 120.033 119.950 -0.070 0.000 2.529 59 F HA 0.356 4.888 4.527 0.007 0.000 0.320 59 F C -0.454 175.285 175.800 -0.102 0.000 1.118 59 F CA -0.956 56.982 58.000 -0.102 0.000 0.915 59 F CB 1.856 40.781 39.000 -0.125 0.000 1.161 59 F HN -0.394 nan 8.300 nan 0.000 0.445 60 V N 4.616 124.537 119.914 0.012 0.000 2.628 60 V HA 0.486 4.611 4.120 0.008 0.000 0.306 60 V C -0.883 175.092 176.094 -0.199 0.000 1.045 60 V CA -0.797 61.447 62.300 -0.094 0.000 0.905 60 V CB 2.114 33.867 31.823 -0.118 0.000 0.997 60 V HN 0.448 nan 8.190 nan 0.000 0.436 61 L N 3.220 124.178 121.223 -0.442 0.000 2.331 61 L HA 0.890 5.235 4.340 0.008 0.000 0.275 61 L C 0.089 176.641 176.870 -0.530 0.000 1.022 61 L CA 0.779 55.289 54.840 -0.550 0.000 0.812 61 L CB 1.799 43.316 42.059 -0.903 0.000 1.257 61 L HN 0.942 nan 8.230 nan 0.000 0.435 62 T N 1.687 116.071 114.554 -0.283 0.000 2.653 62 T HA 0.792 5.147 4.350 0.008 0.000 0.306 62 T C -1.613 173.027 174.700 -0.099 0.000 1.426 62 T CA 0.072 62.098 62.100 -0.124 0.000 1.008 62 T CB 0.951 69.763 68.868 -0.095 0.000 1.692 62 T HN 0.796 nan 8.240 nan 0.000 0.483 63 A N 0.435 123.192 122.820 -0.106 0.000 2.306 63 A HA 0.769 5.094 4.320 0.008 0.000 0.314 63 A C 1.361 178.737 177.584 -0.346 0.000 1.164 63 A CA 0.214 52.122 52.037 -0.215 0.000 0.822 63 A CB 0.597 19.426 19.000 -0.285 0.000 1.130 63 A HN 1.264 nan 8.150 nan 0.000 0.496 64 A N 0.944 123.495 122.820 -0.448 0.000 2.067 64 A HA -0.102 4.223 4.320 0.008 0.000 0.219 64 A C 1.625 178.859 177.584 -0.583 0.000 1.158 64 A CA 1.575 53.216 52.037 -0.660 0.000 0.661 64 A CB -0.850 17.430 19.000 -1.200 0.000 0.801 64 A HN 1.045 nan 8.150 nan 0.000 0.452 65 H N -2.482 116.379 119.070 -0.347 0.000 2.547 65 H HA 0.090 4.650 4.556 0.007 0.000 0.266 65 H C -0.242 175.018 175.328 -0.112 0.000 0.988 65 H CA 0.530 56.526 56.048 -0.086 0.000 1.147 65 H CB -0.617 29.206 29.762 0.102 0.000 1.365 65 H HN 0.313 nan 8.280 nan 0.000 0.589 66 c N 3.997 122.310 118.600 -0.479 0.000 2.116 66 c HA 0.331 4.906 4.570 0.008 0.000 0.367 66 c C 0.018 173.611 174.090 -0.829 0.000 1.039 66 c CA -0.638 55.348 56.329 -0.571 0.000 1.465 66 c CB -1.626 40.693 42.510 -0.318 0.000 1.783 66 c HN 0.545 nan 8.230 nan 0.000 0.470 67 K N 1.748 121.645 120.400 -0.838 0.000 2.427 67 K HA 0.944 5.269 4.320 0.008 0.000 0.252 67 K C -0.199 176.101 176.600 -0.500 0.000 0.931 67 K CA -0.372 55.593 56.287 -0.535 0.000 0.793 67 K CB 1.972 34.346 32.500 -0.210 0.000 1.211 67 K HN 0.539 nan 8.250 nan 0.000 0.426 68 G N -0.645 108.005 108.800 -0.250 0.000 2.340 68 G HA2 0.554 4.519 3.960 0.008 0.000 0.299 68 G HA3 0.554 4.519 3.960 0.008 0.000 0.299 68 G C -1.533 173.426 174.900 0.099 0.000 1.291 68 G CA -0.556 44.571 45.100 0.044 0.000 0.841 68 G HN 0.724 nan 8.290 nan 0.000 0.500 69 R N -0.825 119.754 120.500 0.130 0.000 2.553 69 R HA 0.781 5.126 4.340 0.008 0.000 0.263 69 R C 1.139 177.511 176.300 0.121 0.000 1.066 69 R CA 0.512 56.672 56.100 0.099 0.000 1.135 69 R CB -0.550 29.792 30.300 0.070 0.000 1.148 69 R HN 2.206 nan 8.270 nan 0.000 0.558 70 S N 0.224 115.976 115.700 0.088 0.000 3.559 70 S HA -0.148 4.327 4.470 0.008 0.000 0.369 70 S C 0.198 174.869 174.600 0.118 0.000 0.987 70 S CA 0.998 59.246 58.200 0.080 0.000 1.187 70 S CB -1.939 61.295 63.200 0.058 0.000 0.914 70 S HN 0.688 nan 8.310 nan 0.000 0.480 71 M N 1.297 120.988 119.600 0.152 0.000 2.269 71 M HA 0.158 4.643 4.480 0.008 0.000 0.350 71 M C 0.603 177.008 176.300 0.174 0.000 1.429 71 M CA 0.973 56.418 55.300 0.242 0.000 1.063 71 M CB 0.061 32.797 32.600 0.228 0.000 1.841 71 M HN 0.215 nan 8.290 nan 0.000 0.455 72 T N 2.679 117.368 114.554 0.225 0.000 2.912 72 T HA 0.585 4.940 4.350 0.008 0.000 0.299 72 T C -0.929 173.879 174.700 0.181 0.000 1.052 72 T CA -0.624 61.560 62.100 0.140 0.000 0.996 72 T CB 2.220 71.141 68.868 0.088 0.000 1.070 72 T HN 0.414 nan 8.240 nan 0.000 0.465 73 V N 3.175 123.151 119.914 0.103 0.000 2.443 73 V HA 0.457 4.581 4.120 0.008 0.000 0.293 73 V C -0.096 176.043 176.094 0.075 0.000 1.021 73 V CA -0.684 61.678 62.300 0.103 0.000 0.848 73 V CB 1.980 33.828 31.823 0.041 0.000 0.998 73 V HN 1.020 nan 8.190 nan 0.000 0.424 74 T N 7.106 121.713 114.554 0.088 0.000 2.767 74 T HA 0.687 5.041 4.350 0.008 0.000 0.288 74 T C -0.265 174.477 174.700 0.070 0.000 0.963 74 T CA -0.191 61.930 62.100 0.035 0.000 1.019 74 T CB 0.701 69.536 68.868 -0.055 0.000 0.923 74 T HN 0.323 nan 8.240 nan 0.000 0.468 75 L N 1.577 122.843 121.223 0.072 0.000 2.322 75 L HA 0.714 5.058 4.340 0.008 0.000 0.269 75 L C 1.253 178.185 176.870 0.103 0.000 1.012 75 L CA -0.917 53.993 54.840 0.116 0.000 0.815 75 L CB 1.492 43.610 42.059 0.099 0.000 1.295 75 L HN 0.882 nan 8.230 nan 0.000 0.438 76 G N 1.082 109.971 108.800 0.147 0.000 2.147 76 G HA2 -0.165 3.799 3.960 0.008 0.000 0.244 76 G HA3 -0.165 3.799 3.960 0.008 0.000 0.244 76 G C 0.084 175.128 174.900 0.240 0.000 1.005 76 G CA 0.074 45.255 45.100 0.135 0.000 0.713 76 G HN 0.917 nan 8.290 nan 0.000 0.515 77 A N -1.011 121.976 122.820 0.277 0.000 2.304 77 A HA 0.830 5.155 4.320 0.008 0.000 0.301 77 A C 0.469 178.299 177.584 0.410 0.000 1.132 77 A CA 0.771 52.967 52.037 0.266 0.000 0.819 77 A CB 1.054 20.092 19.000 0.064 0.000 1.094 77 A HN 1.016 nan 8.150 nan 0.000 0.492 78 H N 1.313 120.497 119.070 0.190 0.000 2.179 78 H HA 0.199 4.760 4.556 0.007 0.000 0.246 78 H C 0.201 175.640 175.328 0.184 0.000 0.904 78 H CA 0.596 56.706 56.048 0.102 0.000 1.113 78 H CB 0.335 29.970 29.762 -0.211 0.000 1.396 78 H HN 0.565 nan 8.280 nan 0.000 0.484 79 N N 1.667 120.390 118.700 0.038 0.000 2.500 79 N HA 0.030 4.775 4.740 0.008 0.000 0.236 79 N C 0.736 176.178 175.510 -0.114 0.000 1.022 79 N CA -0.055 52.973 53.050 -0.037 0.000 0.935 79 N CB 0.308 38.803 38.487 0.015 0.000 1.147 79 N HN 0.439 nan 8.380 nan 0.000 0.512 80 I N 3.246 123.646 120.570 -0.284 0.000 2.676 80 I HA -0.124 4.050 4.170 0.008 0.000 0.259 80 I C 1.828 177.661 176.117 -0.473 0.000 1.194 80 I CA 1.132 62.069 61.300 -0.605 0.000 1.473 80 I CB -0.654 36.476 38.000 -1.450 0.000 1.096 80 I HN 0.615 nan 8.210 nan 0.000 0.443 81 K N 0.409 120.623 120.400 -0.310 0.000 2.404 81 K HA 0.528 4.853 4.320 0.008 0.000 0.194 81 K C 0.827 177.349 176.600 -0.130 0.000 1.023 81 K CA 0.609 56.768 56.287 -0.214 0.000 1.094 81 K CB -0.439 31.966 32.500 -0.157 0.000 0.841 81 K HN 0.383 nan 8.250 nan 0.000 0.523 82 A N 0.622 123.377 122.820 -0.109 0.000 2.312 82 A HA 0.624 4.949 4.320 0.008 0.000 0.326 82 A C 0.401 177.952 177.584 -0.055 0.000 1.172 82 A CA -0.127 51.875 52.037 -0.058 0.000 0.821 82 A CB 0.543 19.530 19.000 -0.022 0.000 1.166 82 A HN 0.603 nan 8.150 nan 0.000 0.493 83 K N 2.337 122.714 120.400 -0.038 0.000 2.336 83 K HA 0.398 4.723 4.320 0.008 0.000 0.290 83 K C -0.357 176.238 176.600 -0.009 0.000 1.067 83 K CA 0.278 56.547 56.287 -0.030 0.000 0.962 83 K CB -0.532 31.952 32.500 -0.025 0.000 1.008 83 K HN 0.790 nan 8.250 nan 0.000 0.467 84 E N 2.079 122.279 120.200 -0.001 0.000 2.158 84 E HA 0.329 4.684 4.350 0.008 0.000 0.271 84 E C 1.336 177.944 176.600 0.013 0.000 0.911 84 E CA 0.007 56.424 56.400 0.029 0.000 0.767 84 E CB 1.619 31.365 29.700 0.078 0.000 1.120 84 E HN 0.717 nan 8.360 nan 0.000 0.405 85 E N 1.845 122.049 120.200 0.008 0.000 2.219 85 E HA -0.214 4.141 4.350 0.008 0.000 0.198 85 E C 1.793 178.378 176.600 -0.024 0.000 0.998 85 E CA 2.128 58.522 56.400 -0.009 0.000 0.818 85 E CB -0.935 28.758 29.700 -0.011 0.000 0.741 85 E HN 0.647 nan 8.360 nan 0.000 0.477 86 T N -2.018 112.515 114.554 -0.034 0.000 2.995 86 T HA 0.000 4.355 4.350 0.008 0.000 0.269 86 T C 1.195 175.874 174.700 -0.036 0.000 1.091 86 T CA 0.452 62.500 62.100 -0.086 0.000 1.128 86 T CB -0.121 68.602 68.868 -0.242 0.000 0.891 86 T HN 0.510 nan 8.240 nan 0.000 0.492 87 Q N 1.702 121.502 119.800 0.001 0.000 2.311 87 Q HA 0.222 4.566 4.340 0.008 0.000 0.272 87 Q C -0.520 175.477 176.000 -0.005 0.000 1.012 87 Q CA 0.267 56.074 55.803 0.007 0.000 0.891 87 Q CB 0.497 29.230 28.738 -0.009 0.000 1.201 87 Q HN 0.577 nan 8.270 nan 0.000 0.391 88 Q N 3.091 122.893 119.800 0.003 0.000 2.357 88 Q HA 0.405 4.750 4.340 0.008 0.000 0.266 88 Q C -0.854 175.147 176.000 0.002 0.000 1.021 88 Q CA -0.275 55.528 55.803 0.000 0.000 0.784 88 Q CB 1.369 30.110 28.738 0.005 0.000 1.243 88 Q HN 0.548 nan 8.270 nan 0.000 0.465 89 I N 4.557 125.123 120.570 -0.007 0.000 2.287 89 I HA 0.336 4.510 4.170 0.008 0.000 0.290 89 I C -0.370 175.746 176.117 -0.001 0.000 1.069 89 I CA -0.302 60.995 61.300 -0.005 0.000 1.237 89 I CB 0.275 38.265 38.000 -0.017 0.000 1.418 89 I HN 0.433 nan 8.210 nan 0.000 0.481 90 I N 7.790 128.362 120.570 0.004 0.000 2.389 90 I HA 0.404 4.579 4.170 0.008 0.000 0.288 90 I C -2.382 173.733 176.117 -0.003 0.000 0.999 90 I CA -2.277 59.019 61.300 -0.006 0.000 1.129 90 I CB 1.548 39.538 38.000 -0.018 0.000 1.288 90 I HN 0.204 nan 8.210 nan 0.000 0.444 91 P HA 0.061 nan 4.420 nan 0.000 0.269 91 P C -0.423 176.863 177.300 -0.022 0.000 1.209 91 P CA -0.169 62.930 63.100 -0.001 0.000 0.776 91 P CB 0.607 32.305 31.700 -0.004 0.000 0.876 92 V N 2.281 122.187 119.914 -0.015 0.000 2.607 92 V HA 0.291 4.415 4.120 0.008 0.000 0.289 92 V C 1.321 177.388 176.094 -0.044 0.000 1.053 92 V CA 0.472 62.740 62.300 -0.052 0.000 0.996 92 V CB 0.672 32.461 31.823 -0.057 0.000 0.995 92 V HN 0.696 nan 8.190 nan 0.000 0.476 93 A N 4.061 126.839 122.820 -0.069 0.000 2.014 93 A HA 0.310 4.634 4.320 0.008 0.000 0.210 93 A C 0.862 178.425 177.584 -0.036 0.000 1.188 93 A CA 0.580 52.587 52.037 -0.050 0.000 0.731 93 A CB 0.230 19.194 19.000 -0.061 0.000 0.858 93 A HN 0.689 nan 8.150 nan 0.000 0.464 94 K N -1.013 119.359 120.400 -0.047 0.000 2.561 94 K HA 0.566 4.891 4.320 0.008 0.000 0.254 94 K C -1.744 174.837 176.600 -0.031 0.000 0.942 94 K CA -0.255 56.021 56.287 -0.019 0.000 0.818 94 K CB 1.979 34.486 32.500 0.013 0.000 1.306 94 K HN 0.225 nan 8.250 nan 0.000 0.435 95 A N 4.681 127.490 122.820 -0.018 0.000 2.288 95 A HA 0.653 4.977 4.320 0.008 0.000 0.320 95 A C -0.626 176.974 177.584 0.027 0.000 1.217 95 A CA -0.693 51.327 52.037 -0.028 0.000 0.840 95 A CB 0.125 19.091 19.000 -0.057 0.000 1.179 95 A HN 0.645 nan 8.150 nan 0.000 0.504 96 I N 4.709 125.322 120.570 0.072 0.000 2.428 96 I HA 0.300 4.475 4.170 0.008 0.000 0.279 96 I C -2.316 173.945 176.117 0.240 0.000 1.040 96 I CA -1.910 59.485 61.300 0.158 0.000 1.171 96 I CB 1.657 39.765 38.000 0.179 0.000 1.312 96 I HN 0.427 nan 8.210 nan 0.000 0.470 97 P HA 0.044 nan 4.420 nan 0.000 0.277 97 P C -0.490 176.833 177.300 0.038 0.000 1.240 97 P CA -0.155 62.966 63.100 0.035 0.000 0.798 97 P CB 0.776 32.437 31.700 -0.065 0.000 0.979 98 H N 4.256 123.121 119.070 -0.341 0.000 2.964 98 H HA 0.031 4.592 4.556 0.008 0.000 0.328 98 H C -1.205 173.982 175.328 -0.234 0.000 1.030 98 H CA -0.968 54.665 56.048 -0.691 0.000 1.445 98 H CB 0.648 29.854 29.762 -0.926 0.000 1.449 98 H HN 0.246 nan 8.280 nan 0.000 0.581 99 P HA -0.099 nan 4.420 nan 0.000 0.225 99 P C 0.254 177.582 177.300 0.047 0.000 1.148 99 P CA 0.948 63.988 63.100 -0.100 0.000 0.779 99 P CB 0.466 32.094 31.700 -0.119 0.000 0.780 100 D N -1.859 118.680 120.400 0.231 0.000 2.340 100 D HA -0.001 4.644 4.640 0.008 0.000 0.217 100 D C 0.504 176.906 176.300 0.169 0.000 1.081 100 D CA -0.436 53.690 54.000 0.209 0.000 0.842 100 D CB -0.458 40.478 40.800 0.227 0.000 0.934 100 D HN 0.176 nan 8.370 nan 0.000 0.511 101 Y N 2.503 122.843 120.300 0.065 0.000 2.811 101 Y HA 0.014 4.568 4.550 0.008 0.000 0.334 101 Y C -0.021 175.874 175.900 -0.007 0.000 1.247 101 Y CA 0.007 58.103 58.100 -0.007 0.000 1.526 101 Y CB 0.253 38.698 38.460 -0.025 0.000 1.284 101 Y HN -0.233 nan 8.280 nan 0.000 0.586 102 N N 7.303 125.501 118.700 -0.836 0.000 2.504 102 N HA 0.390 5.134 4.740 0.008 0.000 0.280 102 N C -2.471 172.494 175.510 -0.909 0.000 1.052 102 N CA -2.371 50.257 53.050 -0.703 0.000 0.887 102 N CB 2.022 40.318 38.487 -0.320 0.000 1.323 102 N HN 0.236 nan 8.380 nan 0.000 0.509 103 P HA -0.039 nan 4.420 nan 0.000 0.217 103 P C 0.377 177.519 177.300 -0.264 0.000 1.150 103 P CA 0.922 63.772 63.100 -0.417 0.000 0.832 103 P CB 0.418 32.013 31.700 -0.175 0.000 0.787 104 D N 0.171 120.432 120.400 -0.232 0.000 2.133 104 D HA -0.184 4.461 4.640 0.008 0.000 0.192 104 D C 0.995 177.164 176.300 -0.218 0.000 1.001 104 D CA 1.871 55.761 54.000 -0.183 0.000 0.844 104 D CB -0.627 40.087 40.800 -0.144 0.000 0.944 104 D HN 0.396 nan 8.370 nan 0.000 0.447 105 D N -2.075 118.182 120.400 -0.239 0.000 2.503 105 D HA 0.091 4.736 4.640 0.008 0.000 0.218 105 D C -0.067 176.073 176.300 -0.267 0.000 1.183 105 D CA -0.381 53.458 54.000 -0.267 0.000 0.827 105 D CB -0.189 40.511 40.800 -0.166 0.000 1.034 105 D HN -0.045 nan 8.370 nan 0.000 0.510 106 R N 0.249 120.619 120.500 -0.217 0.000 3.405 106 R HA -0.141 4.203 4.340 0.008 0.000 0.258 106 R C -0.540 175.823 176.300 0.105 0.000 1.030 106 R CA 0.633 56.738 56.100 0.008 0.000 0.691 106 R CB -2.490 27.875 30.300 0.108 0.000 1.093 106 R HN 0.135 nan 8.270 nan 0.000 0.448 107 S N 1.984 117.676 115.700 -0.013 0.000 2.549 107 S HA 0.072 4.547 4.470 0.008 0.000 0.283 107 S C 0.729 175.388 174.600 0.098 0.000 1.320 107 S CA -0.440 57.782 58.200 0.036 0.000 1.058 107 S CB 0.587 63.772 63.200 -0.025 0.000 0.882 107 S HN 0.474 nan 8.310 nan 0.000 0.498 108 N N 1.594 120.341 118.700 0.079 0.000 2.714 108 N HA -0.168 4.576 4.740 0.008 0.000 0.253 108 N C -1.007 174.442 175.510 -0.101 0.000 1.024 108 N CA 0.452 53.421 53.050 -0.135 0.000 0.726 108 N CB -1.057 37.310 38.487 -0.199 0.000 0.908 108 N HN 0.651 nan 8.380 nan 0.000 0.542 109 D N 1.030 121.417 120.400 -0.021 0.000 2.619 109 D HA 0.433 5.077 4.640 0.008 0.000 0.224 109 D C -0.058 176.113 176.300 -0.215 0.000 1.133 109 D CA -0.054 53.946 54.000 -0.000 0.000 1.017 109 D CB -0.217 40.719 40.800 0.227 0.000 1.077 109 D HN 0.541 nan 8.370 nan 0.000 0.503 110 I N 1.661 122.008 120.570 -0.372 0.000 2.656 110 I HA 0.454 4.628 4.170 0.008 0.000 0.292 110 I C -1.748 174.236 176.117 -0.222 0.000 1.144 110 I CA -0.863 60.245 61.300 -0.320 0.000 1.038 110 I CB 1.720 39.415 38.000 -0.509 0.000 1.244 110 I HN 0.082 nan 8.210 nan 0.000 0.420 111 M N 7.646 127.189 119.600 -0.095 0.000 2.378 111 M HA 0.524 5.008 4.480 0.008 0.000 0.289 111 M C -2.157 174.162 176.300 0.030 0.000 1.136 111 M CA -0.527 54.770 55.300 -0.006 0.000 0.917 111 M CB 2.133 34.650 32.600 -0.138 0.000 1.669 111 M HN 0.519 nan 8.290 nan 0.000 0.461 112 L N 5.162 126.462 121.223 0.129 0.000 2.307 112 L HA 0.548 4.893 4.340 0.008 0.000 0.282 112 L C -1.202 175.671 176.870 0.006 0.000 1.051 112 L CA -0.554 54.321 54.840 0.059 0.000 0.804 112 L CB 1.486 43.581 42.059 0.061 0.000 1.197 112 L HN 0.651 nan 8.230 nan 0.000 0.431 113 L N 3.975 125.158 121.223 -0.065 0.000 2.294 113 L HA 0.456 4.801 4.340 0.008 0.000 0.283 113 L C 0.309 177.052 176.870 -0.211 0.000 1.015 113 L CA -0.619 54.123 54.840 -0.162 0.000 0.831 113 L CB 1.056 42.930 42.059 -0.309 0.000 1.217 113 L HN 0.583 nan 8.230 nan 0.000 0.420 114 K N 5.396 125.633 120.400 -0.271 0.000 2.316 114 K HA 0.557 4.881 4.320 0.008 0.000 0.289 114 K C -0.280 176.112 176.600 -0.346 0.000 1.070 114 K CA -0.328 55.622 56.287 -0.561 0.000 0.928 114 K CB 0.088 32.306 32.500 -0.470 0.000 1.039 114 K HN 0.553 nan 8.250 nan 0.000 0.480 115 L N 2.133 123.142 121.223 -0.356 0.000 2.464 115 L HA 0.147 4.492 4.340 0.008 0.000 0.264 115 L C 2.245 179.016 176.870 -0.166 0.000 1.199 115 L CA -0.694 54.023 54.840 -0.205 0.000 0.818 115 L CB 1.031 42.993 42.059 -0.162 0.000 1.102 115 L HN 0.642 nan 8.230 nan 0.000 0.473 116 V N -0.204 119.649 119.914 -0.102 0.000 2.358 116 V HA -0.107 4.017 4.120 0.008 0.000 0.246 116 V C 0.923 176.976 176.094 -0.069 0.000 1.047 116 V CA 1.036 63.291 62.300 -0.074 0.000 1.035 116 V CB -1.043 30.753 31.823 -0.046 0.000 0.658 116 V HN 0.990 nan 8.190 nan 0.000 0.452 117 R N -0.110 120.350 120.500 -0.066 0.000 2.888 117 R HA 0.493 4.838 4.340 0.008 0.000 0.266 117 R C -0.711 175.552 176.300 -0.062 0.000 1.020 117 R CA -0.984 55.084 56.100 -0.053 0.000 0.963 117 R CB 0.530 30.809 30.300 -0.034 0.000 1.197 117 R HN 0.128 nan 8.270 nan 0.000 0.481 118 N N 0.249 118.922 118.700 -0.046 0.000 2.416 118 N HA 0.057 4.802 4.740 0.008 0.000 0.246 118 N C -0.397 175.099 175.510 -0.022 0.000 1.260 118 N CA 0.409 53.437 53.050 -0.036 0.000 0.897 118 N CB 0.873 39.351 38.487 -0.015 0.000 1.110 118 N HN 0.704 nan 8.380 nan 0.000 0.439 119 A N 2.079 124.892 122.820 -0.011 0.000 2.440 119 A HA 0.102 4.426 4.320 0.008 0.000 0.251 119 A C 0.393 177.983 177.584 0.010 0.000 1.089 119 A CA -0.218 51.823 52.037 0.006 0.000 0.779 119 A CB 0.187 19.202 19.000 0.025 0.000 1.022 119 A HN 0.508 nan 8.150 nan 0.000 0.492 120 K N 1.610 122.014 120.400 0.007 0.000 2.322 120 K HA 0.115 4.440 4.320 0.008 0.000 0.283 120 K C 0.306 176.913 176.600 0.011 0.000 1.042 120 K CA -0.227 56.064 56.287 0.005 0.000 0.958 120 K CB 0.888 33.387 32.500 -0.002 0.000 0.984 120 K HN 0.724 nan 8.250 nan 0.000 0.473 121 R N 2.763 123.270 120.500 0.013 0.000 2.345 121 R HA 0.013 4.357 4.340 0.008 0.000 0.331 121 R C -0.285 176.018 176.300 0.006 0.000 1.067 121 R CA 0.215 56.325 56.100 0.016 0.000 0.962 121 R CB 0.081 30.392 30.300 0.019 0.000 0.987 121 R HN 0.761 nan 8.270 nan 0.000 0.451 122 T N -0.052 114.502 114.554 0.001 0.000 2.831 122 T HA 0.388 4.743 4.350 0.008 0.000 0.287 122 T C 1.220 175.910 174.700 -0.018 0.000 1.070 122 T CA -0.328 61.763 62.100 -0.016 0.000 1.010 122 T CB 1.465 70.313 68.868 -0.033 0.000 1.264 122 T HN 0.536 nan 8.240 nan 0.000 0.532 123 R N -0.343 120.136 120.500 -0.035 0.000 2.237 123 R HA 0.444 4.789 4.340 0.008 0.000 0.219 123 R C 2.146 178.418 176.300 -0.047 0.000 1.080 123 R CA 1.733 57.814 56.100 -0.032 0.000 0.995 123 R CB -1.639 28.639 30.300 -0.037 0.000 0.875 123 R HN 1.014 nan 8.270 nan 0.000 0.462 124 A N -0.863 121.904 122.820 -0.089 0.000 2.252 124 A HA 0.501 4.825 4.320 0.008 0.000 0.213 124 A C 0.205 177.781 177.584 -0.013 0.000 1.188 124 A CA 0.509 52.474 52.037 -0.119 0.000 0.863 124 A CB 0.648 19.433 19.000 -0.357 0.000 0.893 124 A HN 0.265 nan 8.150 nan 0.000 0.495 125 V N 2.151 122.069 119.914 0.008 0.000 2.398 125 V HA 0.511 4.636 4.120 0.008 0.000 0.282 125 V C -0.855 175.282 176.094 0.070 0.000 1.014 125 V CA -0.645 61.686 62.300 0.051 0.000 0.838 125 V CB 1.043 32.890 31.823 0.040 0.000 1.018 125 V HN 0.387 nan 8.190 nan 0.000 0.432 126 R N 4.791 125.359 120.500 0.114 0.000 2.698 126 R HA 0.563 4.907 4.340 0.008 0.000 0.275 126 R C -3.034 173.391 176.300 0.209 0.000 1.001 126 R CA -1.817 54.363 56.100 0.134 0.000 0.896 126 R CB 3.304 33.679 30.300 0.125 0.000 1.218 126 R HN 0.320 nan 8.270 nan 0.000 0.462 127 P HA 0.214 nan 4.420 nan 0.000 0.276 127 P C -0.696 176.712 177.300 0.181 0.000 1.244 127 P CA -0.674 62.544 63.100 0.197 0.000 0.801 127 P CB 0.931 32.709 31.700 0.130 0.000 1.006 128 L N 2.625 123.925 121.223 0.128 0.000 2.272 128 L HA 0.359 4.704 4.340 0.008 0.000 0.289 128 L C 0.051 176.913 176.870 -0.014 0.000 1.032 128 L CA -0.576 54.196 54.840 -0.114 0.000 0.810 128 L CB -0.137 41.627 42.059 -0.491 0.000 1.205 128 L HN 0.187 nan 8.230 nan 0.000 0.422 129 N N 4.579 123.255 118.700 -0.040 0.000 2.407 129 N HA 0.110 4.855 4.740 0.008 0.000 0.250 129 N C -0.366 175.143 175.510 -0.001 0.000 1.236 129 N CA 0.174 53.218 53.050 -0.009 0.000 0.879 129 N CB 0.452 38.927 38.487 -0.020 0.000 1.088 129 N HN 0.552 nan 8.380 nan 0.000 0.450 130 L N 2.964 124.208 121.223 0.036 0.000 2.472 130 L HA 0.292 4.637 4.340 0.008 0.000 0.260 130 L C -1.610 175.275 176.870 0.025 0.000 1.209 130 L CA -1.513 53.359 54.840 0.053 0.000 0.817 130 L CB -0.109 41.992 42.059 0.070 0.000 1.106 130 L HN 0.345 nan 8.230 nan 0.000 0.479 131 P HA 0.138 nan 4.420 nan 0.000 0.275 131 P C -0.941 176.370 177.300 0.019 0.000 1.228 131 P CA -0.570 62.540 63.100 0.018 0.000 0.786 131 P CB 0.499 32.214 31.700 0.025 0.000 0.927 132 R N 1.575 122.080 120.500 0.009 0.000 2.585 132 R HA 0.029 4.374 4.340 0.008 0.000 0.275 132 R C 2.068 178.374 176.300 0.011 0.000 1.018 132 R CA 0.362 56.467 56.100 0.008 0.000 1.072 132 R CB -0.498 29.805 30.300 0.004 0.000 0.953 132 R HN 0.598 nan 8.270 nan 0.000 0.419 133 R N 3.071 123.578 120.500 0.010 0.000 2.208 133 R HA -0.287 4.058 4.340 0.008 0.000 0.262 133 R C 1.419 177.722 176.300 0.006 0.000 1.166 133 R CA 2.647 58.752 56.100 0.009 0.000 0.987 133 R CB -1.469 28.834 30.300 0.006 0.000 0.887 133 R HN 0.905 nan 8.270 nan 0.000 0.459 134 N N -0.969 117.734 118.700 0.005 0.000 2.325 134 N HA 0.325 5.070 4.740 0.008 0.000 0.182 134 N C 0.860 176.372 175.510 0.003 0.000 1.088 134 N CA 0.439 53.491 53.050 0.003 0.000 0.879 134 N CB -0.066 38.422 38.487 0.002 0.000 0.983 134 N HN 0.618 nan 8.380 nan 0.000 0.471 135 A N 0.651 123.474 122.820 0.005 0.000 2.519 135 A HA 0.210 4.535 4.320 0.008 0.000 0.275 135 A C 0.166 177.752 177.584 0.004 0.000 1.082 135 A CA 0.786 52.825 52.037 0.003 0.000 0.841 135 A CB -1.872 17.130 19.000 0.004 0.000 0.984 135 A HN 0.739 nan 8.150 nan 0.000 0.531 136 H N 1.851 120.922 119.070 0.002 0.000 2.741 136 H HA 0.527 5.087 4.556 0.008 0.000 0.282 136 H C -0.156 175.172 175.328 -0.001 0.000 1.122 136 H CA -0.068 55.982 56.048 0.002 0.000 1.293 136 H CB 0.657 30.420 29.762 0.002 0.000 1.415 136 H HN 1.083 nan 8.280 nan 0.000 0.472 137 V N 4.342 124.256 119.914 0.000 0.000 2.432 137 V HA 0.393 4.517 4.120 0.008 0.000 0.271 137 V C -0.389 175.704 176.094 -0.002 0.000 1.046 137 V CA -0.189 62.107 62.300 -0.007 0.000 0.945 137 V CB 0.412 32.227 31.823 -0.013 0.000 0.992 137 V HN 0.942 nan 8.190 nan 0.000 0.471 138 K N 6.980 127.375 120.400 -0.007 0.000 2.318 138 K HA 0.566 4.890 4.320 0.008 0.000 0.249 138 K C -2.771 173.825 176.600 -0.008 0.000 0.942 138 K CA -2.007 54.279 56.287 -0.002 0.000 0.808 138 K CB 1.708 34.207 32.500 -0.002 0.000 1.189 138 K HN 0.341 nan 8.250 nan 0.000 0.428 139 P HA -0.099 nan 4.420 nan 0.000 0.258 139 P C 0.532 177.825 177.300 -0.012 0.000 1.172 139 P CA 1.256 64.352 63.100 -0.005 0.000 0.762 139 P CB 0.386 32.088 31.700 0.004 0.000 0.764 140 G N 2.531 111.318 108.800 -0.021 0.000 2.352 140 G HA2 -0.161 3.804 3.960 0.008 0.000 0.204 140 G HA3 -0.161 3.804 3.960 0.008 0.000 0.204 140 G C -0.112 174.770 174.900 -0.030 0.000 1.004 140 G CA -0.472 44.614 45.100 -0.022 0.000 0.648 140 G HN 0.478 nan 8.290 nan 0.000 0.491 141 D N 1.910 122.290 120.400 -0.033 0.000 2.414 141 D HA 0.424 5.068 4.640 0.008 0.000 0.242 141 D C 0.406 176.671 176.300 -0.058 0.000 1.129 141 D CA 0.534 54.511 54.000 -0.038 0.000 0.885 141 D CB 0.806 41.584 40.800 -0.036 0.000 1.198 141 D HN 0.531 nan 8.370 nan 0.000 0.437 142 E N 1.064 121.230 120.200 -0.057 0.000 2.133 142 E HA 0.399 4.753 4.350 0.008 0.000 0.274 142 E C -0.697 175.848 176.600 -0.093 0.000 0.930 142 E CA -0.578 55.767 56.400 -0.091 0.000 0.770 142 E CB 1.145 30.794 29.700 -0.085 0.000 1.104 142 E HN 0.366 nan 8.360 nan 0.000 0.403 143 c N 2.222 120.731 118.600 -0.151 0.000 2.973 143 c HA 0.525 5.100 4.570 0.008 0.000 0.329 143 c C -0.930 173.037 174.090 -0.205 0.000 1.327 143 c CA -0.881 55.387 56.329 -0.102 0.000 1.632 143 c CB 0.707 43.150 42.510 -0.113 0.000 2.098 143 c HN 0.700 nan 8.230 nan 0.000 0.469 144 Y N 0.085 120.354 120.300 -0.051 0.000 2.393 144 Y HA 0.632 5.180 4.550 -0.003 0.000 0.341 144 Y C 0.041 175.947 175.900 0.009 0.000 0.988 144 Y CA -0.486 57.607 58.100 -0.013 0.000 1.078 144 Y CB 1.506 39.970 38.460 0.006 0.000 1.203 144 Y HN 0.371 nan 8.280 nan 0.000 0.453 145 V N 2.629 122.658 119.914 0.191 0.000 2.628 145 V HA 0.912 5.037 4.120 0.008 0.000 0.306 145 V C -0.344 175.857 176.094 0.178 0.000 1.045 145 V CA -0.882 61.540 62.300 0.203 0.000 0.905 145 V CB 1.409 33.378 31.823 0.243 0.000 0.997 145 V HN 0.857 nan 8.190 nan 0.000 0.436 146 A N 2.284 125.188 122.820 0.139 0.000 2.454 146 A HA 1.074 5.399 4.320 0.008 0.000 0.302 146 A C -0.050 177.538 177.584 0.006 0.000 1.079 146 A CA -0.065 51.999 52.037 0.045 0.000 0.731 146 A CB 2.134 21.124 19.000 -0.016 0.000 1.299 146 A HN 1.663 nan 8.150 nan 0.000 0.413 147 G N -1.071 107.665 108.800 -0.108 0.000 2.349 147 G HA2 0.415 4.379 3.960 0.008 0.000 0.294 147 G HA3 0.415 4.379 3.960 0.008 0.000 0.294 147 G C -0.830 174.011 174.900 -0.099 0.000 1.380 147 G CA -0.470 44.597 45.100 -0.055 0.000 0.811 147 G HN 0.715 nan 8.290 nan 0.000 0.519 148 W N 0.950 122.418 121.300 0.280 0.000 3.123 148 W HA 0.351 5.018 4.660 0.012 0.000 0.383 148 W C 1.208 177.965 176.519 0.396 0.000 1.102 148 W CA -0.126 57.395 57.345 0.294 0.000 1.865 148 W CB 0.828 30.446 29.460 0.264 0.000 1.111 148 W HN 0.818 nan 8.180 nan 0.000 0.621 149 G N 1.777 110.853 108.800 0.461 0.000 2.716 149 G HA2 0.017 3.981 3.960 0.008 0.000 0.251 149 G HA3 0.017 3.981 3.960 0.008 0.000 0.251 149 G C 0.301 175.410 174.900 0.348 0.000 1.224 149 G CA -0.418 44.900 45.100 0.363 0.000 0.891 149 G HN -0.038 nan 8.290 nan 0.000 0.561 150 K N -1.016 119.579 120.400 0.324 0.000 2.559 150 K HA 0.028 4.353 4.320 0.008 0.000 0.279 150 K C 1.005 177.619 176.600 0.023 0.000 0.967 150 K CA -0.334 56.020 56.287 0.112 0.000 1.000 150 K CB 1.113 33.602 32.500 -0.017 0.000 0.890 150 K HN 0.148 nan 8.250 nan 0.000 0.501 151 V N 1.361 121.249 119.914 -0.043 0.000 2.795 151 V HA -0.072 4.052 4.120 0.008 0.000 0.243 151 V C 0.701 176.780 176.094 -0.025 0.000 1.069 151 V CA 1.352 63.604 62.300 -0.081 0.000 1.089 151 V CB 0.514 32.233 31.823 -0.174 0.000 0.756 151 V HN 1.016 nan 8.190 nan 0.000 0.471 152 T N -2.983 111.557 114.554 -0.024 0.000 2.887 152 T HA 0.440 4.794 4.350 0.008 0.000 0.288 152 T C -2.090 172.600 174.700 -0.016 0.000 1.021 152 T CA -1.931 60.163 62.100 -0.010 0.000 1.000 152 T CB 1.774 70.636 68.868 -0.010 0.000 1.034 152 T HN -0.058 nan 8.240 nan 0.000 0.467 153 P HA 0.118 nan 4.420 nan 0.000 0.221 153 P C 0.801 178.088 177.300 -0.021 0.000 1.145 153 P CA 1.479 64.580 63.100 0.002 0.000 0.795 153 P CB -0.156 31.555 31.700 0.018 0.000 0.775 154 D N -1.073 119.307 120.400 -0.032 0.000 2.623 154 D HA 0.411 5.056 4.640 0.008 0.000 0.252 154 D C 0.761 177.019 176.300 -0.070 0.000 1.294 154 D CA -0.010 53.961 54.000 -0.048 0.000 0.824 154 D CB 0.132 40.914 40.800 -0.030 0.000 1.070 154 D HN 0.182 nan 8.370 nan 0.000 0.487 155 G N -0.916 107.833 108.800 -0.085 0.000 2.491 155 G HA2 0.605 4.569 3.960 0.008 0.000 0.327 155 G HA3 0.605 4.569 3.960 0.008 0.000 0.327 155 G C 0.209 175.007 174.900 -0.170 0.000 1.189 155 G CA 0.409 45.453 45.100 -0.094 0.000 0.956 155 G HN 0.613 nan 8.290 nan 0.000 0.491 156 E N -0.358 119.758 120.200 -0.141 0.000 2.374 156 E HA 0.501 4.856 4.350 0.008 0.000 0.260 156 E C -0.320 176.199 176.600 -0.134 0.000 1.101 156 E CA -0.786 55.502 56.400 -0.186 0.000 0.907 156 E CB 0.275 29.936 29.700 -0.065 0.000 1.014 156 E HN 0.392 nan 8.360 nan 0.000 0.427 157 F N 1.932 121.926 119.950 0.072 0.000 2.578 157 F HA 0.226 4.757 4.527 0.007 0.000 0.376 157 F C -1.128 174.716 175.800 0.073 0.000 1.085 157 F CA -1.177 56.893 58.000 0.117 0.000 1.260 157 F CB 0.712 39.841 39.000 0.215 0.000 1.095 157 F HN 0.358 nan 8.300 nan 0.000 0.573 158 P HA 0.083 nan 4.420 nan 0.000 0.271 158 P C -0.212 177.194 177.300 0.177 0.000 1.218 158 P CA -0.389 62.791 63.100 0.133 0.000 0.780 158 P CB 1.073 32.747 31.700 -0.043 0.000 0.901 159 K N -0.117 120.355 120.400 0.120 0.000 2.217 159 K HA 0.003 4.328 4.320 0.008 0.000 0.202 159 K C 0.966 177.622 176.600 0.095 0.000 1.051 159 K CA 1.146 57.470 56.287 0.063 0.000 0.952 159 K CB -0.104 32.413 32.500 0.030 0.000 0.736 159 K HN 0.675 nan 8.250 nan 0.000 0.453 160 T N -1.270 113.365 114.554 0.134 0.000 2.887 160 T HA 0.356 4.711 4.350 0.008 0.000 0.288 160 T C -0.472 174.211 174.700 -0.028 0.000 1.021 160 T CA -1.098 60.960 62.100 -0.071 0.000 1.000 160 T CB 1.647 70.365 68.868 -0.252 0.000 1.034 160 T HN -0.113 nan 8.240 nan 0.000 0.467 161 L N 3.155 124.109 121.223 -0.448 0.000 2.513 161 L HA 0.297 4.641 4.340 0.008 0.000 0.272 161 L C -0.454 176.259 176.870 -0.263 0.000 1.187 161 L CA 0.734 55.145 54.840 -0.715 0.000 0.895 161 L CB -0.790 40.785 42.059 -0.808 0.000 1.147 161 L HN 0.760 nan 8.230 nan 0.000 0.483 162 H N 2.920 121.807 119.070 -0.305 0.000 2.595 162 H HA 0.698 5.259 4.556 0.008 0.000 0.346 162 H C -0.636 174.645 175.328 -0.078 0.000 1.181 162 H CA -0.568 55.410 56.048 -0.117 0.000 1.242 162 H CB 1.390 31.126 29.762 -0.043 0.000 1.652 162 H HN 0.674 nan 8.280 nan 0.000 0.548 163 E N 0.329 120.582 120.200 0.088 0.000 2.366 163 E HA 0.582 4.936 4.350 0.008 0.000 0.278 163 E C -1.743 174.959 176.600 0.171 0.000 0.923 163 E CA -0.984 55.494 56.400 0.131 0.000 0.761 163 E CB 2.469 32.246 29.700 0.127 0.000 1.231 163 E HN 0.296 nan 8.360 nan 0.000 0.443 164 V N 1.670 121.685 119.914 0.169 0.000 2.925 164 V HA 0.477 4.602 4.120 0.008 0.000 0.311 164 V C -1.263 174.754 176.094 -0.128 0.000 1.104 164 V CA -0.840 61.499 62.300 0.064 0.000 0.954 164 V CB 2.113 33.964 31.823 0.047 0.000 1.022 164 V HN 0.776 nan 8.190 nan 0.000 0.427 165 K N 5.299 125.486 120.400 -0.355 0.000 2.227 165 K HA 0.652 4.977 4.320 0.008 0.000 0.280 165 K C -1.405 174.999 176.600 -0.326 0.000 1.041 165 K CA -0.422 55.441 56.287 -0.707 0.000 0.905 165 K CB 0.756 32.844 32.500 -0.686 0.000 1.068 165 K HN 0.656 nan 8.250 nan 0.000 0.470 166 L N 2.612 123.664 121.223 -0.284 0.000 2.341 166 L HA 0.426 4.771 4.340 0.008 0.000 0.267 166 L C -0.362 176.415 176.870 -0.156 0.000 1.009 166 L CA -1.049 53.695 54.840 -0.160 0.000 0.819 166 L CB 2.360 44.359 42.059 -0.100 0.000 1.323 166 L HN 0.571 nan 8.230 nan 0.000 0.425 167 T N 1.317 115.808 114.554 -0.105 0.000 2.756 167 T HA 0.318 4.672 4.350 0.008 0.000 0.290 167 T C 0.053 174.706 174.700 -0.078 0.000 0.985 167 T CA -0.439 61.608 62.100 -0.088 0.000 0.955 167 T CB 1.312 70.143 68.868 -0.062 0.000 0.930 167 T HN 0.202 nan 8.240 nan 0.000 0.451 168 V N 5.082 124.943 119.914 -0.089 0.000 2.644 168 V HA 0.000 4.125 4.120 0.008 0.000 0.305 168 V C 0.661 176.732 176.094 -0.038 0.000 1.053 168 V CA 0.154 62.410 62.300 -0.073 0.000 1.186 168 V CB 0.171 31.954 31.823 -0.067 0.000 0.895 168 V HN 0.739 nan 8.190 nan 0.000 0.490 169 Q N 2.594 122.380 119.800 -0.024 0.000 2.180 169 Q HA 0.332 4.676 4.340 0.008 0.000 0.241 169 Q C 0.007 176.007 176.000 0.000 0.000 0.970 169 Q CA -0.699 55.094 55.803 -0.016 0.000 0.919 169 Q CB 0.917 29.641 28.738 -0.024 0.000 1.222 169 Q HN 0.577 nan 8.270 nan 0.000 0.482 170 K N 1.461 121.862 120.400 0.001 0.000 2.401 170 K HA 0.003 4.328 4.320 0.008 0.000 0.278 170 K C 0.728 177.345 176.600 0.029 0.000 1.018 170 K CA -0.164 56.135 56.287 0.020 0.000 0.981 170 K CB 0.104 32.612 32.500 0.014 0.000 0.933 170 K HN 0.499 nan 8.250 nan 0.000 0.477 171 D N 1.901 122.355 120.400 0.090 0.000 2.170 171 D HA -0.215 4.430 4.640 0.008 0.000 0.193 171 D C 1.805 178.167 176.300 0.103 0.000 1.004 171 D CA 1.720 55.832 54.000 0.185 0.000 0.860 171 D CB 0.039 41.002 40.800 0.271 0.000 0.931 171 D HN 0.487 nan 8.370 nan 0.000 0.448 172 Q N 0.198 120.040 119.800 0.070 0.000 2.217 172 Q HA -0.128 4.216 4.340 0.008 0.000 0.209 172 Q C 2.363 178.359 176.000 -0.007 0.000 0.988 172 Q CA 0.614 56.442 55.803 0.042 0.000 0.878 172 Q CB -0.379 28.376 28.738 0.028 0.000 0.909 172 Q HN 0.238 nan 8.270 nan 0.000 0.424 173 V N -0.967 118.922 119.914 -0.042 0.000 2.261 173 V HA -0.310 3.815 4.120 0.008 0.000 0.246 173 V C 2.162 178.178 176.094 -0.130 0.000 1.047 173 V CA 1.791 64.046 62.300 -0.076 0.000 1.015 173 V CB -0.686 31.098 31.823 -0.066 0.000 0.642 173 V HN 0.455 nan 8.190 nan 0.000 0.446 174 c N -0.236 118.220 118.600 -0.239 0.000 2.448 174 c HA -0.054 4.521 4.570 0.008 0.000 0.280 174 c C 2.644 176.668 174.090 -0.111 0.000 1.398 174 c CA 0.455 56.604 56.329 -0.299 0.000 1.774 174 c CB -1.058 40.902 42.510 -0.916 0.000 1.888 174 c HN 0.619 nan 8.230 nan 0.000 0.519 175 E N 0.313 120.510 120.200 -0.005 0.000 2.106 175 E HA -0.181 4.174 4.350 0.008 0.000 0.192 175 E C 2.316 178.965 176.600 0.083 0.000 0.984 175 E CA 1.344 57.858 56.400 0.189 0.000 0.806 175 E CB -0.184 29.635 29.700 0.199 0.000 0.750 175 E HN 0.542 nan 8.360 nan 0.000 0.458 176 S N 0.419 116.120 115.700 0.001 0.000 2.345 176 S HA -0.215 4.260 4.470 0.008 0.000 0.220 176 S C 2.042 176.580 174.600 -0.103 0.000 1.031 176 S CA 1.517 59.693 58.200 -0.039 0.000 0.996 176 S CB -0.029 63.138 63.200 -0.056 0.000 0.882 176 S HN 0.084 nan 8.310 nan 0.000 0.445 177 Q N -0.234 119.438 119.800 -0.214 0.000 2.083 177 Q HA 0.137 4.481 4.340 0.008 0.000 0.198 177 Q C 0.667 176.324 176.000 -0.572 0.000 0.969 177 Q CA 1.608 57.121 55.803 -0.483 0.000 0.838 177 Q CB -0.181 28.086 28.738 -0.785 0.000 0.900 177 Q HN 0.635 nan 8.270 nan 0.000 0.436 178 F N -0.179 119.800 119.950 0.048 0.000 2.683 178 F HA 0.376 4.908 4.527 0.007 0.000 0.306 178 F C 0.597 176.467 175.800 0.116 0.000 1.102 178 F CA 0.049 58.115 58.000 0.111 0.000 1.244 178 F CB -0.869 38.273 39.000 0.235 0.000 1.029 178 F HN -0.039 nan 8.300 nan 0.000 0.545 179 Q N 1.240 121.157 119.800 0.196 0.000 3.555 179 Q HA 0.210 4.555 4.340 0.008 0.000 0.401 179 Q C 1.034 177.126 176.000 0.154 0.000 1.052 179 Q CA 1.019 56.916 55.803 0.157 0.000 1.214 179 Q CB -1.826 26.960 28.738 0.080 0.000 1.150 179 Q HN 1.323 nan 8.270 nan 0.000 0.509 180 S N 0.236 116.026 115.700 0.151 0.000 3.672 180 S HA -0.057 4.418 4.470 0.008 0.000 0.319 180 S C 1.048 175.702 174.600 0.090 0.000 1.151 180 S CA 1.309 59.566 58.200 0.095 0.000 0.911 180 S CB -1.768 61.464 63.200 0.054 0.000 0.939 180 S HN 1.851 nan 8.310 nan 0.000 0.524 181 S N -1.948 113.851 115.700 0.164 0.000 2.648 181 S HA 0.313 4.788 4.470 0.008 0.000 0.270 181 S C 0.065 174.818 174.600 0.255 0.000 1.082 181 S CA -0.008 58.260 58.200 0.114 0.000 1.116 181 S CB 0.292 63.503 63.200 0.018 0.000 1.040 181 S HN 0.858 nan 8.310 nan 0.000 0.572 182 Y N 3.928 124.352 120.300 0.206 0.000 2.327 182 Y HA 0.604 5.157 4.550 0.006 0.000 0.336 182 Y C -0.322 175.652 175.900 0.123 0.000 1.035 182 Y CA -0.868 57.347 58.100 0.193 0.000 1.165 182 Y CB 0.445 39.050 38.460 0.242 0.000 1.181 182 Y HN 0.004 nan 8.280 nan 0.000 0.494 183 N N 5.590 123.935 118.700 -0.591 0.000 2.524 183 N HA 0.152 4.897 4.740 0.008 0.000 0.261 183 N C 0.404 175.513 175.510 -0.668 0.000 0.998 183 N CA -0.606 52.177 53.050 -0.446 0.000 0.915 183 N CB 0.883 39.257 38.487 -0.188 0.000 1.187 183 N HN 0.913 nan 8.380 nan 0.000 0.507 184 R N 2.612 122.798 120.500 -0.522 0.000 2.316 184 R HA 0.129 4.473 4.340 0.008 0.000 0.202 184 R C 1.002 177.210 176.300 -0.154 0.000 1.029 184 R CA 1.293 57.188 56.100 -0.342 0.000 1.018 184 R CB 0.084 30.352 30.300 -0.055 0.000 0.888 184 R HN 0.310 nan 8.270 nan 0.000 0.471 185 A N 1.564 124.295 122.820 -0.148 0.000 2.115 185 A HA -0.016 4.309 4.320 0.008 0.000 0.211 185 A C 1.560 179.087 177.584 -0.095 0.000 1.169 185 A CA 0.560 52.539 52.037 -0.096 0.000 0.787 185 A CB -0.203 18.742 19.000 -0.091 0.000 0.858 185 A HN 0.624 nan 8.150 nan 0.000 0.474 186 N N -0.668 117.981 118.700 -0.086 0.000 2.159 186 N HA 0.101 4.845 4.740 0.008 0.000 0.217 186 N C -0.571 175.009 175.510 0.116 0.000 1.223 186 N CA -0.012 53.040 53.050 0.002 0.000 0.896 186 N CB 0.740 39.235 38.487 0.014 0.000 1.064 186 N HN 0.411 nan 8.380 nan 0.000 0.518 187 E N 0.642 120.850 120.200 0.013 0.000 2.367 187 E HA 0.514 4.869 4.350 0.008 0.000 0.273 187 E C -1.086 175.625 176.600 0.185 0.000 0.903 187 E CA -0.704 55.753 56.400 0.096 0.000 0.764 187 E CB 2.822 32.543 29.700 0.034 0.000 1.252 187 E HN 0.124 nan 8.360 nan 0.000 0.446 188 I N 0.810 121.551 120.570 0.285 0.000 2.493 188 I HA 0.337 4.511 4.170 0.008 0.000 0.298 188 I C -0.499 175.806 176.117 0.314 0.000 0.998 188 I CA -0.984 60.480 61.300 0.274 0.000 1.137 188 I CB 1.602 39.677 38.000 0.125 0.000 1.310 188 I HN 0.441 nan 8.210 nan 0.000 0.445 189 c N 6.722 125.440 118.600 0.197 0.000 2.255 189 c HA 0.714 5.288 4.570 0.008 0.000 0.326 189 c C -0.102 174.007 174.090 0.031 0.000 1.258 189 c CA -0.169 56.177 56.329 0.028 0.000 1.676 189 c CB -0.402 42.019 42.510 -0.148 0.000 2.314 189 c HN 0.556 nan 8.230 nan 0.000 0.509 190 V N 5.819 125.781 119.914 0.079 0.000 2.656 190 V HA 0.958 5.083 4.120 0.008 0.000 0.307 190 V C 0.419 176.558 176.094 0.074 0.000 1.051 190 V CA 0.532 62.838 62.300 0.009 0.000 0.893 190 V CB 1.224 32.940 31.823 -0.178 0.000 0.999 190 V HN 1.460 nan 8.190 nan 0.000 0.426 191 G N 3.877 112.687 108.800 0.018 0.000 2.784 191 G HA2 0.090 4.055 3.960 0.008 0.000 0.686 191 G HA3 0.090 4.055 3.960 0.008 0.000 0.686 191 G C -0.580 174.332 174.900 0.020 0.000 1.156 191 G CA -0.016 45.103 45.100 0.031 0.000 0.757 191 G HN 1.079 nan 8.290 nan 0.000 0.642 192 D N -1.219 119.185 120.400 0.007 0.000 2.525 192 D HA 0.366 5.010 4.640 0.008 0.000 0.231 192 D C 0.783 177.086 176.300 0.005 0.000 1.216 192 D CA 0.578 54.579 54.000 0.001 0.000 0.813 192 D CB 0.714 41.508 40.800 -0.010 0.000 1.108 192 D HN 0.722 nan 8.370 nan 0.000 0.524 193 S N -0.411 115.297 115.700 0.012 0.000 2.437 193 S HA 0.513 4.988 4.470 0.008 0.000 0.305 193 S C 1.158 175.773 174.600 0.026 0.000 1.109 193 S CA -0.151 58.058 58.200 0.013 0.000 1.099 193 S CB 1.200 64.405 63.200 0.009 0.000 1.004 193 S HN 0.255 nan 8.310 nan 0.000 0.475 194 K N 3.781 124.194 120.400 0.021 0.000 2.515 194 K HA 0.126 4.451 4.320 0.008 0.000 0.196 194 K C 1.249 177.869 176.600 0.033 0.000 1.038 194 K CA 1.585 57.888 56.287 0.027 0.000 0.967 194 K CB -0.795 31.716 32.500 0.018 0.000 0.780 194 K HN 0.841 nan 8.250 nan 0.000 0.483 195 I N -0.874 119.714 120.570 0.029 0.000 3.339 195 I HA 0.082 4.257 4.170 0.008 0.000 0.285 195 I C 0.506 176.645 176.117 0.036 0.000 1.201 195 I CA 0.135 61.452 61.300 0.030 0.000 1.434 195 I CB 0.624 38.637 38.000 0.022 0.000 1.152 195 I HN 0.079 nan 8.210 nan 0.000 0.443 196 K N 0.894 121.316 120.400 0.037 0.000 2.123 196 K HA 0.694 5.018 4.320 0.008 0.000 0.259 196 K C -0.204 176.434 176.600 0.064 0.000 0.960 196 K CA -0.317 55.996 56.287 0.042 0.000 0.872 196 K CB 1.748 34.262 32.500 0.024 0.000 1.079 196 K HN 0.147 nan 8.250 nan 0.000 0.440 197 G N -0.119 108.726 108.800 0.074 0.000 2.321 197 G HA2 0.411 4.376 3.960 0.008 0.000 0.298 197 G HA3 0.411 4.376 3.960 0.008 0.000 0.298 197 G C -1.743 173.205 174.900 0.079 0.000 1.385 197 G CA -0.687 44.477 45.100 0.105 0.000 0.856 197 G HN 0.626 nan 8.290 nan 0.000 0.584 198 A N -0.006 122.850 122.820 0.059 0.000 2.425 198 A HA 0.698 5.023 4.320 0.008 0.000 0.249 198 A C 0.827 178.315 177.584 -0.160 0.000 1.084 198 A CA 0.785 52.761 52.037 -0.102 0.000 0.781 198 A CB 0.771 19.594 19.000 -0.295 0.000 1.019 198 A HN 1.917 nan 8.150 nan 0.000 0.490 199 S N 1.753 117.361 115.700 -0.154 0.000 2.475 199 S HA 0.565 5.039 4.470 0.008 0.000 0.281 199 S C -0.461 174.035 174.600 -0.172 0.000 1.198 199 S CA -0.449 57.709 58.200 -0.069 0.000 1.063 199 S CB -0.282 62.931 63.200 0.020 0.000 0.972 199 S HN 0.381 nan 8.310 nan 0.000 0.486 200 F N 3.847 123.832 119.950 0.058 0.000 2.429 200 F HA 0.306 4.838 4.527 0.008 0.000 0.348 200 F C 1.455 177.283 175.800 0.047 0.000 1.109 200 F CA 0.652 58.681 58.000 0.049 0.000 1.232 200 F CB 0.662 39.686 39.000 0.039 0.000 1.157 200 F HN 0.857 nan 8.300 nan 0.000 0.564 201 E N 0.415 120.833 120.200 0.364 0.000 4.120 201 E HA -0.346 4.009 4.350 0.008 0.000 0.191 201 E C 1.433 178.019 176.600 -0.023 0.000 1.227 201 E CA 2.119 58.645 56.400 0.209 0.000 2.327 201 E CB -0.890 28.905 29.700 0.159 0.000 1.820 201 E HN 0.725 nan 8.360 nan 0.000 0.383 202 E N 0.622 120.717 120.200 -0.176 0.000 2.219 202 E HA -0.142 4.213 4.350 0.008 0.000 0.198 202 E C 1.237 177.733 176.600 -0.173 0.000 0.998 202 E CA 1.586 57.710 56.400 -0.460 0.000 0.818 202 E CB -0.148 29.126 29.700 -0.709 0.000 0.741 202 E HN 0.359 nan 8.360 nan 0.000 0.477 203 D N -0.250 120.072 120.400 -0.131 0.000 2.348 203 D HA 0.060 4.705 4.640 0.008 0.000 0.211 203 D C -0.047 176.188 176.300 -0.108 0.000 0.998 203 D CA 0.199 54.143 54.000 -0.094 0.000 0.873 203 D CB 0.058 40.741 40.800 -0.195 0.000 0.925 203 D HN -0.023 nan 8.370 nan 0.000 0.524 204 S N -0.676 114.964 115.700 -0.101 0.000 2.558 204 S HA 0.305 4.780 4.470 0.008 0.000 0.287 204 S C 1.632 176.275 174.600 0.072 0.000 1.321 204 S CA 0.603 58.831 58.200 0.047 0.000 1.048 204 S CB 1.009 64.357 63.200 0.248 0.000 0.844 204 S HN 0.429 nan 8.310 nan 0.000 0.512 205 G N 1.272 110.127 108.800 0.091 0.000 2.253 205 G HA2 -0.192 3.772 3.960 0.008 0.000 0.251 205 G HA3 -0.192 3.772 3.960 0.008 0.000 0.251 205 G C 0.396 175.482 174.900 0.309 0.000 0.998 205 G CA -0.044 45.146 45.100 0.150 0.000 0.621 205 G HN 1.172 nan 8.290 nan 0.000 0.524 206 G N 1.046 110.020 108.800 0.290 0.000 2.503 206 G HA2 0.605 4.570 3.960 0.008 0.000 0.257 206 G HA3 0.605 4.570 3.960 0.008 0.000 0.257 206 G C -1.904 173.212 174.900 0.360 0.000 1.214 206 G CA -0.331 44.992 45.100 0.371 0.000 0.839 206 G HN 0.330 nan 8.290 nan 0.000 0.559 207 P HA 0.199 nan 4.420 nan 0.000 0.284 207 P C -0.729 176.606 177.300 0.058 0.000 1.253 207 P CA -0.610 62.399 63.100 -0.153 0.000 0.800 207 P CB 1.865 33.144 31.700 -0.701 0.000 0.961 208 L N 4.737 126.000 121.223 0.066 0.000 2.259 208 L HA 0.226 4.571 4.340 0.008 0.000 0.288 208 L C -0.618 176.190 176.870 -0.105 0.000 1.051 208 L CA -0.462 54.362 54.840 -0.025 0.000 0.824 208 L CB 0.498 42.382 42.059 -0.292 0.000 1.206 208 L HN 0.050 nan 8.230 nan 0.000 0.429 209 V N 5.233 125.114 119.914 -0.055 0.000 2.372 209 V HA 0.246 4.371 4.120 0.008 0.000 0.261 209 V C -0.023 176.061 176.094 -0.017 0.000 1.055 209 V CA -0.337 61.921 62.300 -0.071 0.000 0.930 209 V CB 0.236 32.046 31.823 -0.021 0.000 1.031 209 V HN 0.849 nan 8.190 nan 0.000 0.479 210 c N 4.090 122.658 118.600 -0.053 0.000 2.411 210 c HA 0.730 5.305 4.570 0.008 0.000 0.330 210 c C 1.022 175.096 174.090 -0.026 0.000 1.224 210 c CA -0.897 55.415 56.329 -0.029 0.000 1.770 210 c CB 0.920 43.401 42.510 -0.047 0.000 2.297 210 c HN 1.039 nan 8.230 nan 0.000 0.507 211 K N 1.961 122.358 120.400 -0.005 0.000 3.415 211 K HA -0.263 4.062 4.320 0.008 0.000 0.271 211 K C 0.696 177.283 176.600 -0.021 0.000 0.876 211 K CA 1.703 57.985 56.287 -0.007 0.000 0.670 211 K CB -2.122 30.373 32.500 -0.007 0.000 1.510 211 K HN 0.997 nan 8.250 nan 0.000 0.455 212 R N -4.271 116.211 120.500 -0.029 0.000 3.951 212 R HA -0.150 4.195 4.340 0.008 0.000 0.352 212 R C 0.475 176.723 176.300 -0.088 0.000 1.178 212 R CA 1.207 57.278 56.100 -0.048 0.000 0.949 212 R CB -2.443 27.842 30.300 -0.025 0.000 1.452 212 R HN 1.984 nan 8.270 nan 0.000 0.540 213 A N -0.246 122.512 122.820 -0.104 0.000 2.515 213 A HA 0.837 5.162 4.320 0.008 0.000 0.296 213 A C -0.454 177.021 177.584 -0.182 0.000 1.094 213 A CA -0.135 51.826 52.037 -0.127 0.000 0.718 213 A CB 1.452 20.415 19.000 -0.063 0.000 1.307 213 A HN 0.384 nan 8.150 nan 0.000 0.408 214 A N 0.749 123.438 122.820 -0.219 0.000 2.770 214 A HA 0.485 4.810 4.320 0.008 0.000 0.292 214 A C 1.221 178.754 177.584 -0.085 0.000 1.604 214 A CA 0.559 52.433 52.037 -0.272 0.000 1.271 214 A CB -0.988 17.835 19.000 -0.295 0.000 1.075 214 A HN 1.909 nan 8.150 nan 0.000 0.573 215 A N 2.528 125.301 122.820 -0.079 0.000 1.898 215 A HA 0.445 4.770 4.320 0.008 0.000 0.214 215 A C 1.324 178.937 177.584 0.049 0.000 1.183 215 A CA 1.387 53.416 52.037 -0.013 0.000 0.622 215 A CB -0.231 18.743 19.000 -0.044 0.000 0.824 215 A HN 1.192 nan 8.150 nan 0.000 0.444 216 G N -1.712 107.121 108.800 0.054 0.000 2.730 216 G HA2 0.581 4.546 3.960 0.008 0.000 0.289 216 G HA3 0.581 4.546 3.960 0.008 0.000 0.289 216 G C -1.191 173.928 174.900 0.366 0.000 1.341 216 G CA -0.640 44.597 45.100 0.228 0.000 0.932 216 G HN 0.141 nan 8.290 nan 0.000 0.481 217 I N 0.732 121.583 120.570 0.469 0.000 2.478 217 I HA 0.199 4.374 4.170 0.008 0.000 0.287 217 I C -0.082 176.122 176.117 0.144 0.000 1.042 217 I CA -0.920 60.606 61.300 0.376 0.000 1.067 217 I CB 2.301 40.472 38.000 0.285 0.000 1.233 217 I HN 0.136 nan 8.210 nan 0.000 0.431 218 V N 5.179 125.040 119.914 -0.089 0.000 2.555 218 V HA -0.104 4.021 4.120 0.008 0.000 0.299 218 V C 0.962 177.005 176.094 -0.086 0.000 1.012 218 V CA 0.952 62.919 62.300 -0.556 0.000 1.180 218 V CB 0.426 32.056 31.823 -0.322 0.000 0.887 218 V HN 0.989 nan 8.190 nan 0.000 0.476 219 S N 4.185 119.860 115.700 -0.043 0.000 3.249 219 S HA 0.318 4.793 4.470 0.008 0.000 0.237 219 S C -0.006 174.744 174.600 0.250 0.000 1.007 219 S CA 0.343 58.681 58.200 0.230 0.000 0.811 219 S CB 0.456 63.738 63.200 0.137 0.000 0.832 219 S HN 0.837 nan 8.310 nan 0.000 0.573 220 Y N -1.038 119.150 120.300 -0.187 0.000 2.655 220 Y HA 0.843 5.399 4.550 0.010 0.000 0.336 220 Y C -0.166 175.229 175.900 -0.842 0.000 1.154 220 Y CA -0.656 56.987 58.100 -0.761 0.000 1.055 220 Y CB 0.770 38.874 38.460 -0.594 0.000 1.295 220 Y HN 0.314 nan 8.280 nan 0.000 0.465 221 G N 0.039 108.350 108.800 -0.814 0.000 2.870 221 G HA2 0.443 4.407 3.960 0.008 0.000 0.299 221 G HA3 0.443 4.407 3.960 0.008 0.000 0.299 221 G C -2.172 172.779 174.900 0.086 0.000 1.324 221 G CA -1.128 43.804 45.100 -0.278 0.000 0.808 221 G HN 0.801 nan 8.290 nan 0.000 0.535 222 Q N -0.738 119.217 119.800 0.258 0.000 2.245 222 Q HA 0.494 4.838 4.340 0.008 0.000 0.256 222 Q C 1.598 177.665 176.000 0.112 0.000 0.942 222 Q CA 0.335 56.292 55.803 0.258 0.000 0.896 222 Q CB 1.443 30.290 28.738 0.182 0.000 1.272 222 Q HN 0.847 nan 8.270 nan 0.000 0.442 223 T N 1.727 116.328 114.554 0.078 0.000 2.578 223 T HA -0.296 4.059 4.350 0.008 0.000 0.252 223 T C 0.585 175.315 174.700 0.050 0.000 1.192 223 T CA 2.616 64.743 62.100 0.045 0.000 1.143 223 T CB -0.940 67.945 68.868 0.027 0.000 0.848 223 T HN 0.831 nan 8.240 nan 0.000 0.450 224 D N -0.626 119.801 120.400 0.045 0.000 2.478 224 D HA 0.600 5.244 4.640 0.008 0.000 0.240 224 D C -0.131 176.195 176.300 0.043 0.000 1.364 224 D CA 0.255 54.283 54.000 0.047 0.000 0.987 224 D CB 0.825 41.644 40.800 0.032 0.000 1.328 224 D HN 1.255 nan 8.370 nan 0.000 0.584 225 G N -0.478 108.359 108.800 0.061 0.000 2.338 225 G HA2 0.665 4.630 3.960 0.008 0.000 0.295 225 G HA3 0.665 4.630 3.960 0.008 0.000 0.295 225 G C 0.823 175.790 174.900 0.112 0.000 1.461 225 G CA 0.933 46.092 45.100 0.097 0.000 0.817 225 G HN 1.872 nan 8.290 nan 0.000 0.556 226 S N -2.319 113.475 115.700 0.157 0.000 2.370 226 S HA 0.057 4.531 4.470 0.008 0.000 0.233 226 S C 0.790 175.480 174.600 0.152 0.000 1.258 226 S CA 2.402 60.695 58.200 0.156 0.000 1.695 226 S CB -1.424 61.840 63.200 0.106 0.000 2.249 226 S HN 2.786 nan 8.310 nan 0.000 0.639 227 A N 0.903 123.798 122.820 0.124 0.000 2.566 227 A HA 0.781 5.106 4.320 0.008 0.000 0.297 227 A C -2.963 174.668 177.584 0.077 0.000 1.059 227 A CA -0.874 51.229 52.037 0.110 0.000 0.691 227 A CB 1.206 20.249 19.000 0.072 0.000 1.282 227 A HN 0.347 nan 8.150 nan 0.000 0.401 228 P HA 0.469 nan 4.420 nan 0.000 0.276 228 P C -0.954 176.498 177.300 0.254 0.000 1.261 228 P CA -0.036 63.145 63.100 0.135 0.000 0.800 228 P CB 0.743 32.493 31.700 0.084 0.000 1.066 229 Q N -0.634 119.303 119.800 0.227 0.000 2.451 229 Q HA 0.582 4.926 4.340 0.008 0.000 0.281 229 Q C -1.245 174.792 176.000 0.061 0.000 1.099 229 Q CA -1.177 54.725 55.803 0.166 0.000 0.806 229 Q CB 2.467 31.381 28.738 0.292 0.000 1.419 229 Q HN 0.116 nan 8.270 nan 0.000 0.427 230 V N 2.046 121.776 119.914 -0.306 0.000 2.384 230 V HA 0.475 4.600 4.120 0.008 0.000 0.287 230 V C -1.078 174.926 176.094 -0.150 0.000 1.020 230 V CA -0.452 61.642 62.300 -0.342 0.000 0.850 230 V CB 0.533 31.690 31.823 -1.110 0.000 0.987 230 V HN 0.532 nan 8.190 nan 0.000 0.436 231 F N 1.367 121.305 119.950 -0.021 0.000 2.470 231 F HA 0.535 5.070 4.527 0.014 0.000 0.329 231 F C 0.970 176.823 175.800 0.089 0.000 1.072 231 F CA -0.665 57.371 58.000 0.061 0.000 0.989 231 F CB 1.676 40.723 39.000 0.078 0.000 1.193 231 F HN 0.325 nan 8.300 nan 0.000 0.481 232 T N 1.888 116.606 114.554 0.273 0.000 2.851 232 T HA 0.161 4.516 4.350 0.008 0.000 0.298 232 T C 0.228 175.097 174.700 0.281 0.000 0.977 232 T CA -0.474 61.760 62.100 0.223 0.000 1.126 232 T CB 0.275 69.200 68.868 0.095 0.000 0.916 232 T HN 0.450 nan 8.240 nan 0.000 0.529 233 R N 3.767 124.447 120.500 0.300 0.000 2.325 233 R HA 0.223 4.568 4.340 0.008 0.000 0.323 233 R C 0.890 177.390 176.300 0.334 0.000 1.177 233 R CA -0.258 55.991 56.100 0.248 0.000 1.018 233 R CB -0.266 30.129 30.300 0.157 0.000 1.070 233 R HN 0.520 nan 8.270 nan 0.000 0.495 234 V N 5.272 125.359 119.914 0.288 0.000 2.332 234 V HA -0.281 3.844 4.120 0.008 0.000 0.248 234 V C 2.063 178.316 176.094 0.264 0.000 1.055 234 V CA 1.667 64.159 62.300 0.321 0.000 1.038 234 V CB -0.604 31.368 31.823 0.249 0.000 0.651 234 V HN 0.727 nan 8.190 nan 0.000 0.450 235 L N 0.128 121.444 121.223 0.155 0.000 2.261 235 L HA -0.126 4.219 4.340 0.008 0.000 0.216 235 L C 2.311 179.208 176.870 0.046 0.000 1.114 235 L CA 1.905 56.799 54.840 0.091 0.000 0.777 235 L CB -0.587 41.502 42.059 0.049 0.000 0.910 235 L HN 0.254 nan 8.230 nan 0.000 0.440 236 S N -1.152 114.553 115.700 0.009 0.000 2.453 236 S HA 0.033 4.507 4.470 0.008 0.000 0.231 236 S C 1.166 175.508 174.600 -0.430 0.000 1.005 236 S CA 0.962 59.006 58.200 -0.260 0.000 0.949 236 S CB -0.268 62.668 63.200 -0.440 0.000 0.774 236 S HN 0.523 nan 8.310 nan 0.000 0.510 237 F N -0.421 119.591 119.950 0.105 0.000 2.682 237 F HA 0.302 4.833 4.527 0.006 0.000 0.308 237 F C 1.617 177.568 175.800 0.252 0.000 1.093 237 F CA -0.259 57.860 58.000 0.197 0.000 1.244 237 F CB -0.088 39.031 39.000 0.199 0.000 1.052 237 F HN -0.076 nan 8.300 nan 0.000 0.573 238 V N -0.524 119.547 119.914 0.260 0.000 2.332 238 V HA -0.297 3.828 4.120 0.008 0.000 0.248 238 V C 2.232 178.407 176.094 0.136 0.000 1.055 238 V CA 2.408 64.814 62.300 0.177 0.000 1.038 238 V CB -0.732 31.155 31.823 0.106 0.000 0.651 238 V HN 0.333 nan 8.190 nan 0.000 0.450 239 S N -1.314 114.467 115.700 0.135 0.000 2.351 239 S HA -0.286 4.189 4.470 0.008 0.000 0.220 239 S C 1.506 176.188 174.600 0.137 0.000 1.035 239 S CA 1.903 60.166 58.200 0.103 0.000 1.031 239 S CB -0.620 62.639 63.200 0.098 0.000 0.928 239 S HN 0.775 nan 8.310 nan 0.000 0.433 240 W N 2.282 123.636 121.300 0.091 0.000 2.321 240 W HA -0.181 4.482 4.660 0.006 0.000 0.306 240 W C 1.721 178.275 176.519 0.057 0.000 1.217 240 W CA 1.284 58.696 57.345 0.112 0.000 1.257 240 W CB -0.554 29.071 29.460 0.274 0.000 1.145 240 W HN 0.220 nan 8.180 nan 0.000 0.509 241 I N 0.712 121.305 120.570 0.039 0.000 2.099 241 I HA -0.378 3.796 4.170 0.008 0.000 0.239 241 I C 2.551 178.426 176.117 -0.404 0.000 1.066 241 I CA 1.999 63.147 61.300 -0.253 0.000 1.324 241 I CB -0.680 37.329 38.000 0.016 0.000 1.037 241 I HN -0.096 nan 8.210 nan 0.000 0.401 242 K N 0.868 121.129 120.400 -0.232 0.000 2.009 242 K HA -0.239 4.086 4.320 0.008 0.000 0.210 242 K C 2.528 178.954 176.600 -0.290 0.000 1.049 242 K CA 2.144 58.288 56.287 -0.239 0.000 0.929 242 K CB -0.418 32.007 32.500 -0.124 0.000 0.714 242 K HN 0.314 nan 8.250 nan 0.000 0.440 243 K N 0.875 121.125 120.400 -0.251 0.000 2.147 243 K HA -0.115 4.210 4.320 0.008 0.000 0.205 243 K C 2.082 178.492 176.600 -0.317 0.000 1.049 243 K CA 2.145 58.299 56.287 -0.221 0.000 0.936 243 K CB -1.316 31.104 32.500 -0.134 0.000 0.722 243 K HN 0.237 nan 8.250 nan 0.000 0.446 244 T N 0.660 114.890 114.554 -0.540 0.000 2.942 244 T HA 0.062 4.416 4.350 0.008 0.000 0.265 244 T C 2.045 176.397 174.700 -0.580 0.000 1.062 244 T CA 1.224 62.976 62.100 -0.579 0.000 1.139 244 T CB -0.153 68.115 68.868 -1.000 0.000 0.883 244 T HN 0.417 nan 8.240 nan 0.000 0.468 245 M N 0.953 120.101 119.600 -0.755 0.000 2.419 245 M HA 0.039 4.524 4.480 0.008 0.000 0.264 245 M C 2.425 178.377 176.300 -0.581 0.000 1.082 245 M CA 0.984 55.623 55.300 -1.101 0.000 1.119 245 M CB -0.181 31.695 32.600 -1.207 0.000 1.398 245 M HN 0.193 nan 8.290 nan 0.000 0.453 246 K N -0.082 120.101 120.400 -0.362 0.000 2.446 246 K HA 0.172 4.496 4.320 0.008 0.000 0.203 246 K C -0.137 176.413 176.600 -0.082 0.000 1.027 246 K CA 0.106 56.284 56.287 -0.181 0.000 1.166 246 K CB -1.125 31.304 32.500 -0.118 0.000 0.869 246 K HN 0.625 nan 8.250 nan 0.000 0.504 247 H N 0.000 119.021 119.070 -0.082 0.000 2.539 247 H HA 0.000 4.561 4.556 0.009 0.000 0.296 247 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 247 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496