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 1h6c_1_B DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.583 177.584 -0.001 0.000 1.274 53 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 53 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 54 T N -0.113 114.440 114.554 -0.001 0.000 2.924 54 T HA 0.736 5.155 4.350 0.116 0.000 0.291 54 T C -0.175 174.523 174.700 -0.003 0.000 1.045 54 T CA -0.809 61.290 62.100 -0.002 0.000 1.015 54 T CB 1.194 70.061 68.868 -0.001 0.000 1.103 54 T HN 0.934 nan 8.240 nan 0.000 0.496 55 L N 3.289 124.510 121.223 -0.004 0.000 2.483 55 L HA 0.351 4.760 4.340 0.116 0.000 0.276 55 L C -1.592 175.275 176.870 -0.005 0.000 1.213 55 L CA -1.059 53.778 54.840 -0.005 0.000 0.843 55 L CB -0.300 41.755 42.059 -0.007 0.000 1.107 55 L HN 0.627 nan 8.230 nan 0.000 0.487 56 P HA 0.113 nan 4.420 nan 0.000 0.274 56 P C -0.048 177.249 177.300 -0.004 0.000 1.237 56 P CA -0.160 62.938 63.100 -0.004 0.000 0.793 56 P CB 0.678 32.376 31.700 -0.005 0.000 0.977 57 A N 2.870 125.689 122.820 -0.002 0.000 1.869 57 A HA -0.200 4.189 4.320 0.116 0.000 0.218 57 A C 2.360 179.943 177.584 -0.003 0.000 1.203 57 A CA 2.675 54.712 52.037 -0.001 0.000 0.638 57 A CB -2.024 16.977 19.000 0.002 0.000 0.831 57 A HN 0.678 nan 8.150 nan 0.000 0.450 58 G N -0.725 108.073 108.800 -0.004 0.000 2.599 58 G HA2 -0.141 3.889 3.960 0.116 0.000 0.219 58 G HA3 -0.141 3.889 3.960 0.116 0.000 0.219 58 G C 1.828 176.720 174.900 -0.013 0.000 1.193 58 G CA 2.289 47.384 45.100 -0.008 0.000 0.778 58 G HN 1.076 nan 8.290 nan 0.000 0.589 59 A N 0.957 123.767 122.820 -0.016 0.000 1.908 59 A HA -0.050 4.339 4.320 0.116 0.000 0.218 59 A C 2.749 180.325 177.584 -0.013 0.000 1.181 59 A CA 2.875 54.902 52.037 -0.018 0.000 0.627 59 A CB -0.812 18.177 19.000 -0.018 0.000 0.818 59 A HN 0.937 nan 8.150 nan 0.000 0.445 60 S N -0.577 115.117 115.700 -0.009 0.000 2.474 60 S HA -0.146 4.393 4.470 0.116 0.000 0.235 60 S C 1.527 176.123 174.600 -0.006 0.000 0.997 60 S CA 1.188 59.384 58.200 -0.007 0.000 0.949 60 S CB -0.372 62.825 63.200 -0.005 0.000 0.766 60 S HN 0.715 nan 8.310 nan 0.000 0.517 61 Q N 0.759 120.555 119.800 -0.006 0.000 2.360 61 Q HA 0.277 4.687 4.340 0.116 0.000 0.202 61 Q C -0.503 175.494 176.000 -0.005 0.000 0.915 61 Q CA -0.128 55.673 55.803 -0.004 0.000 0.943 61 Q CB 0.421 29.158 28.738 -0.002 0.000 1.064 61 Q HN 0.381 nan 8.270 nan 0.000 0.511 62 V N 4.733 124.642 119.914 -0.008 0.000 2.439 62 V HA 0.108 4.298 4.120 0.116 0.000 0.271 62 V C -1.664 174.426 176.094 -0.007 0.000 1.040 62 V CA -1.350 60.944 62.300 -0.009 0.000 1.002 62 V CB -0.012 31.803 31.823 -0.014 0.000 1.000 62 V HN 0.181 nan 8.190 nan 0.000 0.477 63 P HA 0.078 nan 4.420 nan 0.000 0.268 63 P C 0.784 178.081 177.300 -0.005 0.000 1.204 63 P CA -0.042 63.055 63.100 -0.004 0.000 0.768 63 P CB 0.781 32.479 31.700 -0.003 0.000 0.842 64 T N -1.476 113.075 114.554 -0.005 0.000 3.215 64 T HA 0.063 4.482 4.350 0.116 0.000 0.254 64 T C 0.735 175.433 174.700 -0.004 0.000 1.149 64 T CA 0.131 62.227 62.100 -0.005 0.000 1.042 64 T CB -0.882 67.983 68.868 -0.005 0.000 0.966 64 T HN 0.599 nan 8.240 nan 0.000 0.534 65 T N -1.097 113.456 114.554 -0.003 0.000 2.924 65 T HA 0.622 5.042 4.350 0.116 0.000 0.291 65 T C -3.225 171.473 174.700 -0.002 0.000 1.045 65 T CA -2.262 59.837 62.100 -0.002 0.000 1.015 65 T CB 1.083 69.950 68.868 -0.001 0.000 1.103 65 T HN -0.178 nan 8.240 nan 0.000 0.496 66 P HA 0.434 nan 4.420 nan 0.000 0.260 66 P C -0.981 176.319 177.300 0.000 0.000 1.185 66 P CA 0.212 63.311 63.100 -0.001 0.000 0.763 66 P CB -0.051 31.649 31.700 0.000 0.000 0.776 67 A N 3.179 125.999 122.820 -0.000 0.000 2.606 67 A HA 0.723 5.112 4.320 0.116 0.000 0.293 67 A C -0.014 177.571 177.584 0.002 0.000 1.082 67 A CA -0.373 51.664 52.037 0.001 0.000 0.685 67 A CB 1.277 20.277 19.000 0.000 0.000 1.284 67 A HN 0.518 nan 8.150 nan 0.000 0.408 68 G N 0.600 109.403 108.800 0.004 0.000 2.503 68 G HA2 0.536 4.565 3.960 0.116 0.000 0.257 68 G HA3 0.536 4.565 3.960 0.116 0.000 0.257 68 G C -0.294 174.610 174.900 0.006 0.000 1.214 68 G CA -0.326 44.778 45.100 0.006 0.000 0.839 68 G HN 0.609 nan 8.290 nan 0.000 0.559 69 R N 0.419 120.924 120.500 0.008 0.000 2.888 69 R HA 0.525 4.935 4.340 0.116 0.000 0.266 69 R C -1.826 174.484 176.300 0.017 0.000 1.020 69 R CA -1.473 54.632 56.100 0.009 0.000 0.963 69 R CB 0.682 30.984 30.300 0.003 0.000 1.197 69 R HN 0.592 nan 8.270 nan 0.000 0.481 70 P HA 0.214 nan 4.420 nan 0.000 0.275 70 P C -0.395 176.932 177.300 0.045 0.000 1.266 70 P CA -0.643 62.478 63.100 0.035 0.000 0.793 70 P CB 0.452 32.178 31.700 0.044 0.000 1.074 71 M N 2.247 121.881 119.600 0.056 0.000 2.246 71 M HA 0.164 4.713 4.480 0.116 0.000 0.350 71 M C -1.914 174.447 176.300 0.102 0.000 1.406 71 M CA -1.657 53.682 55.300 0.066 0.000 1.089 71 M CB -0.577 32.058 32.600 0.059 0.000 1.782 71 M HN 0.226 nan 8.290 nan 0.000 0.457 72 P HA 0.040 nan 4.420 nan 0.000 0.272 72 P C -1.124 176.319 177.300 0.239 0.000 1.240 72 P CA -0.163 63.015 63.100 0.130 0.000 0.791 72 P CB 0.247 31.992 31.700 0.075 0.000 0.978 73 Y N -0.185 120.124 120.300 0.014 0.000 2.480 73 Y HA 0.263 4.882 4.550 0.114 0.000 0.338 73 Y C 1.084 176.997 175.900 0.023 0.000 1.220 73 Y CA -0.784 57.326 58.100 0.017 0.000 1.430 73 Y CB -0.107 38.361 38.460 0.013 0.000 1.311 73 Y HN 0.390 nan 8.280 nan 0.000 0.575 74 A N 4.926 127.816 122.820 0.117 0.000 2.253 74 A HA 0.511 4.901 4.320 0.116 0.000 0.316 74 A C 0.410 178.040 177.584 0.077 0.000 1.327 74 A CA -0.590 51.495 52.037 0.080 0.000 0.917 74 A CB -0.758 18.267 19.000 0.041 0.000 1.162 74 A HN 0.818 nan 8.150 nan 0.000 0.535 75 I N 0.007 120.633 120.570 0.093 0.000 3.927 75 I HA 0.489 4.728 4.170 0.116 0.000 0.332 75 I C 0.237 176.403 176.117 0.082 0.000 1.485 75 I CA -0.272 61.083 61.300 0.091 0.000 1.131 75 I CB -0.123 37.942 38.000 0.108 0.000 1.092 75 I HN 0.572 nan 8.210 nan 0.000 0.410 76 R N 1.647 122.190 120.500 0.071 0.000 2.687 76 R HA 0.448 4.857 4.340 0.116 0.000 0.265 76 R C -3.178 173.158 176.300 0.061 0.000 1.048 76 R CA -1.130 55.010 56.100 0.068 0.000 0.884 76 R CB 1.526 31.870 30.300 0.074 0.000 1.258 76 R HN -0.150 nan 8.270 nan 0.000 0.469 77 P HA 0.092 nan 4.420 nan 0.000 0.263 77 P C -0.580 176.758 177.300 0.063 0.000 1.195 77 P CA 0.227 63.361 63.100 0.057 0.000 0.762 77 P CB 0.405 32.139 31.700 0.057 0.000 0.799 78 M N 5.626 125.264 119.600 0.063 0.000 2.363 78 M HA 0.348 4.898 4.480 0.116 0.000 0.343 78 M C -2.176 174.170 176.300 0.076 0.000 1.165 78 M CA -2.600 52.740 55.300 0.065 0.000 1.046 78 M CB 1.220 33.855 32.600 0.059 0.000 1.648 78 M HN 0.144 nan 8.290 nan 0.000 0.452 79 P HA 0.166 nan 4.420 nan 0.000 0.271 79 P C -0.622 176.724 177.300 0.077 0.000 1.216 79 P CA 0.186 63.338 63.100 0.086 0.000 0.776 79 P CB 1.403 33.151 31.700 0.079 0.000 0.881 80 E N 1.515 121.768 120.200 0.087 0.000 2.357 80 E HA 0.064 4.484 4.350 0.116 0.000 0.190 80 E C 0.336 176.940 176.600 0.006 0.000 1.022 80 E CA 0.028 56.461 56.400 0.054 0.000 1.068 80 E CB 0.066 29.819 29.700 0.087 0.000 1.465 80 E HN 0.654 nan 8.360 nan 0.000 0.503 81 D N -0.490 119.879 120.400 -0.052 0.000 2.687 81 D HA 0.374 5.083 4.640 0.116 0.000 0.264 81 D C -0.333 175.948 176.300 -0.033 0.000 1.091 81 D CA -0.648 53.307 54.000 -0.076 0.000 1.123 81 D CB 1.915 42.616 40.800 -0.165 0.000 1.407 81 D HN -0.114 nan 8.370 nan 0.000 0.591 82 R N -0.398 120.097 120.500 -0.010 0.000 2.711 82 R HA 0.142 4.551 4.340 0.116 0.000 0.350 82 R C 1.325 177.659 176.300 0.056 0.000 1.146 82 R CA -0.277 55.857 56.100 0.056 0.000 1.190 82 R CB -0.194 30.143 30.300 0.062 0.000 1.312 82 R HN 0.516 nan 8.270 nan 0.000 0.635 83 R N -0.630 119.890 120.500 0.034 0.000 2.090 83 R HA 0.038 4.447 4.340 0.116 0.000 0.228 83 R C -0.117 176.248 176.300 0.107 0.000 1.110 83 R CA 0.846 56.974 56.100 0.048 0.000 0.973 83 R CB -0.072 30.244 30.300 0.026 0.000 0.869 83 R HN 0.110 nan 8.270 nan 0.000 0.440 84 F N 1.553 121.523 119.950 0.033 0.000 2.427 84 F HA 0.442 5.034 4.527 0.108 0.000 0.352 84 F C 0.279 176.098 175.800 0.032 0.000 1.100 84 F CA 0.014 58.026 58.000 0.020 0.000 1.191 84 F CB 1.410 40.446 39.000 0.059 0.000 1.128 84 F HN 0.125 nan 8.300 nan 0.000 0.533 85 G N 5.079 113.641 108.800 -0.396 0.000 2.416 85 G HA2 0.430 4.459 3.960 0.116 0.000 0.324 85 G HA3 0.430 4.459 3.960 0.116 0.000 0.324 85 G C -2.037 172.676 174.900 -0.311 0.000 1.194 85 G CA -0.353 44.616 45.100 -0.218 0.000 0.922 85 G HN 0.549 nan 8.290 nan 0.000 0.467 86 Y N 0.623 120.884 120.300 -0.064 0.000 2.420 86 Y HA 0.566 5.185 4.550 0.114 0.000 0.334 86 Y C 0.530 176.398 175.900 -0.054 0.000 1.094 86 Y CA -0.432 57.679 58.100 0.018 0.000 1.126 86 Y CB 2.557 41.144 38.460 0.213 0.000 1.217 86 Y HN 0.680 nan 8.280 nan 0.000 0.462 87 A N 4.631 127.554 122.820 0.171 0.000 2.328 87 A HA 0.565 4.954 4.320 0.116 0.000 0.318 87 A C -1.206 176.484 177.584 0.177 0.000 1.347 87 A CA -0.589 51.498 52.037 0.082 0.000 0.842 87 A CB -0.224 18.771 19.000 -0.008 0.000 1.148 87 A HN 0.526 nan 8.150 nan 0.000 0.499 88 I N 3.379 124.019 120.570 0.117 0.000 2.312 88 I HA 0.191 4.430 4.170 0.116 0.000 0.291 88 I C 0.231 176.358 176.117 0.017 0.000 1.031 88 I CA -0.362 60.992 61.300 0.091 0.000 1.293 88 I CB 0.956 38.964 38.000 0.013 0.000 1.403 88 I HN 0.306 nan 8.210 nan 0.000 0.484 89 V N 6.839 126.753 119.914 -0.000 0.000 2.350 89 V HA 0.845 5.034 4.120 0.116 0.000 0.276 89 V C 0.276 176.299 176.094 -0.117 0.000 1.028 89 V CA 0.155 62.411 62.300 -0.073 0.000 0.860 89 V CB 0.789 32.525 31.823 -0.146 0.000 0.990 89 V HN 1.068 nan 8.190 nan 0.000 0.453 90 G N 6.386 115.136 108.800 -0.085 0.000 2.798 90 G HA2 -0.105 3.924 3.960 0.116 0.000 0.658 90 G HA3 -0.105 3.924 3.960 0.116 0.000 0.658 90 G C -0.722 174.141 174.900 -0.061 0.000 1.148 90 G CA -0.316 44.744 45.100 -0.066 0.000 1.200 90 G HN 1.090 nan 8.290 nan 0.000 0.519 91 L N 2.673 123.879 121.223 -0.029 0.000 2.536 91 L HA 0.450 4.859 4.340 0.116 0.000 0.242 91 L C 1.502 178.379 176.870 0.011 0.000 1.280 91 L CA 0.219 55.048 54.840 -0.019 0.000 1.221 91 L CB -0.290 41.766 42.059 -0.006 0.000 1.449 91 L HN 0.614 nan 8.230 nan 0.000 0.405 92 G N 0.016 108.826 108.800 0.017 0.000 2.641 92 G HA2 0.146 4.175 3.960 0.116 0.000 0.239 92 G HA3 0.146 4.175 3.960 0.116 0.000 0.239 92 G C 0.703 175.653 174.900 0.084 0.000 1.402 92 G CA -0.401 44.739 45.100 0.067 0.000 1.046 92 G HN 0.329 nan 8.290 nan 0.000 0.565 93 K N -1.709 118.772 120.400 0.134 0.000 2.026 93 K HA -0.150 4.239 4.320 0.116 0.000 0.208 93 K C 2.086 178.786 176.600 0.168 0.000 1.048 93 K CA 1.346 57.719 56.287 0.143 0.000 0.929 93 K CB -0.358 32.242 32.500 0.166 0.000 0.713 93 K HN 0.435 nan 8.250 nan 0.000 0.439 94 Y N 0.813 121.131 120.300 0.031 0.000 2.184 94 Y HA -0.047 4.579 4.550 0.127 0.000 0.290 94 Y C 2.031 177.863 175.900 -0.113 0.000 1.129 94 Y CA 1.036 59.118 58.100 -0.031 0.000 1.144 94 Y CB -0.745 37.720 38.460 0.008 0.000 0.995 94 Y HN 0.150 nan 8.280 nan 0.000 0.513 95 A N -0.404 122.349 122.820 -0.111 0.000 1.948 95 A HA -0.186 4.204 4.320 0.116 0.000 0.220 95 A C 1.996 179.461 177.584 -0.198 0.000 1.177 95 A CA 2.145 54.033 52.037 -0.249 0.000 0.636 95 A CB -0.907 17.996 19.000 -0.162 0.000 0.815 95 A HN 0.444 nan 8.150 nan 0.000 0.449 96 L N -1.258 119.912 121.223 -0.087 0.000 2.354 96 L HA 0.138 4.547 4.340 0.116 0.000 0.212 96 L C 1.730 178.586 176.870 -0.023 0.000 1.091 96 L CA 1.372 56.200 54.840 -0.020 0.000 0.828 96 L CB -0.577 41.506 42.059 0.040 0.000 0.973 96 L HN 0.327 nan 8.230 nan 0.000 0.461 97 N N -1.643 117.024 118.700 -0.055 0.000 2.402 97 N HA -0.044 4.766 4.740 0.116 0.000 0.174 97 N C 1.472 176.857 175.510 -0.209 0.000 1.027 97 N CA 0.576 53.596 53.050 -0.050 0.000 0.891 97 N CB 0.276 38.789 38.487 0.044 0.000 1.016 97 N HN 0.193 nan 8.380 nan 0.000 0.439 98 Q N -0.662 118.872 119.800 -0.444 0.000 2.534 98 Q HA 0.245 4.655 4.340 0.116 0.000 0.252 98 Q C 1.567 176.989 176.000 -0.963 0.000 0.850 98 Q CA 0.184 55.447 55.803 -0.900 0.000 0.974 98 Q CB 0.523 28.539 28.738 -1.203 0.000 1.205 98 Q HN 0.222 nan 8.270 nan 0.000 0.593 99 I N 1.422 121.492 120.570 -0.833 0.000 2.141 99 I HA -0.139 4.101 4.170 0.116 0.000 0.236 99 I C 2.547 178.457 176.117 -0.345 0.000 1.071 99 I CA 1.039 61.973 61.300 -0.611 0.000 1.345 99 I CB -1.188 36.446 38.000 -0.609 0.000 1.066 99 I HN 0.103 nan 8.210 nan 0.000 0.406 100 L N 0.716 121.801 121.223 -0.230 0.000 2.013 100 L HA -0.182 4.227 4.340 0.116 0.000 0.212 100 L C -0.240 176.588 176.870 -0.070 0.000 1.073 100 L CA 1.855 56.579 54.840 -0.194 0.000 0.753 100 L CB -2.199 39.476 42.059 -0.640 0.000 0.890 100 L HN 0.179 nan 8.230 nan 0.000 0.432 101 P HA -0.104 nan 4.420 nan 0.000 0.225 101 P C 1.404 178.706 177.300 0.003 0.000 1.148 101 P CA 1.375 64.535 63.100 0.100 0.000 0.779 101 P CB -0.133 31.581 31.700 0.024 0.000 0.780 102 G N -1.896 106.815 108.800 -0.149 0.000 2.511 102 G HA2 -0.183 3.846 3.960 0.116 0.000 0.217 102 G HA3 -0.183 3.846 3.960 0.116 0.000 0.217 102 G C 1.059 175.870 174.900 -0.148 0.000 1.133 102 G CA 0.025 45.022 45.100 -0.173 0.000 0.792 102 G HN 0.157 nan 8.290 nan 0.000 0.539 103 F N 1.845 121.769 119.950 -0.043 0.000 2.186 103 F HA 0.060 4.636 4.527 0.082 0.000 0.299 103 F C 2.964 178.792 175.800 0.047 0.000 1.090 103 F CA 0.791 58.786 58.000 -0.007 0.000 1.307 103 F CB -0.290 38.686 39.000 -0.041 0.000 1.019 103 F HN 0.220 nan 8.300 nan 0.000 0.489 104 A N 0.212 123.173 122.820 0.234 0.000 1.927 104 A HA -0.199 4.191 4.320 0.116 0.000 0.220 104 A C 2.479 180.144 177.584 0.134 0.000 1.185 104 A CA 2.008 54.151 52.037 0.177 0.000 0.639 104 A CB -1.593 17.498 19.000 0.152 0.000 0.820 104 A HN 0.408 nan 8.150 nan 0.000 0.451 105 G N -1.892 106.973 108.800 0.108 0.000 2.920 105 G HA2 0.176 4.205 3.960 0.116 0.000 0.208 105 G HA3 0.176 4.205 3.960 0.116 0.000 0.208 105 G C 0.592 175.545 174.900 0.089 0.000 1.159 105 G CA 0.493 45.648 45.100 0.092 0.000 0.784 105 G HN 0.499 nan 8.290 nan 0.000 0.535 106 C N -0.081 119.280 119.300 0.101 0.000 2.705 106 C HA 0.239 4.768 4.460 0.116 0.000 0.382 106 C C 1.659 176.738 174.990 0.149 0.000 1.322 106 C CA 0.071 59.154 59.018 0.110 0.000 2.290 106 C CB 1.005 28.837 27.740 0.154 0.000 2.650 106 C HN 0.568 nan 8.230 nan 0.000 0.695 107 Q N -0.895 119.015 119.800 0.182 0.000 2.280 107 Q HA 0.103 4.513 4.340 0.116 0.000 0.244 107 Q C 0.174 176.440 176.000 0.444 0.000 0.847 107 Q CA 0.644 56.606 55.803 0.264 0.000 0.945 107 Q CB 0.518 29.404 28.738 0.246 0.000 1.115 107 Q HN 0.793 nan 8.270 nan 0.000 0.513 108 H N -1.193 117.935 119.070 0.098 0.000 3.367 108 H HA 0.365 4.987 4.556 0.111 0.000 0.257 108 H C -0.697 174.768 175.328 0.228 0.000 1.201 108 H CA -0.281 55.841 56.048 0.123 0.000 1.102 108 H CB 1.181 30.979 29.762 0.060 0.000 1.656 108 H HN -0.108 nan 8.280 nan 0.000 0.662 109 S N 0.838 116.770 115.700 0.387 0.000 2.542 109 S HA 0.749 5.289 4.470 0.116 0.000 0.293 109 S C -0.324 174.557 174.600 0.467 0.000 1.089 109 S CA -1.051 57.470 58.200 0.535 0.000 0.961 109 S CB 2.586 66.188 63.200 0.670 0.000 1.062 109 S HN 0.486 nan 8.310 nan 0.000 0.483 110 R N 0.384 121.096 120.500 0.354 0.000 2.799 110 R HA 0.665 5.074 4.340 0.116 0.000 0.270 110 R C -1.680 174.452 176.300 -0.280 0.000 1.010 110 R CA -0.973 55.154 56.100 0.045 0.000 0.916 110 R CB 0.774 31.100 30.300 0.043 0.000 1.228 110 R HN 0.550 nan 8.270 nan 0.000 0.469 111 I N 2.154 122.444 120.570 -0.468 0.000 2.287 111 I HA 0.156 4.395 4.170 0.116 0.000 0.290 111 I C 0.512 176.504 176.117 -0.209 0.000 1.069 111 I CA -0.285 60.704 61.300 -0.518 0.000 1.237 111 I CB 1.517 39.161 38.000 -0.593 0.000 1.418 111 I HN 0.837 nan 8.210 nan 0.000 0.481 112 E N 5.087 125.207 120.200 -0.133 0.000 2.140 112 E HA 0.244 4.663 4.350 0.116 0.000 0.191 112 E C 0.218 176.794 176.600 -0.041 0.000 0.973 112 E CA 0.503 56.858 56.400 -0.074 0.000 0.829 112 E CB 0.518 30.172 29.700 -0.077 0.000 0.781 112 E HN 0.721 nan 8.360 nan 0.000 0.466 113 A N -0.237 122.558 122.820 -0.041 0.000 2.594 113 A HA 0.606 4.996 4.320 0.116 0.000 0.295 113 A C -1.839 175.745 177.584 0.001 0.000 1.071 113 A CA -0.780 51.263 52.037 0.010 0.000 0.685 113 A CB 0.891 19.917 19.000 0.042 0.000 1.285 113 A HN 0.201 nan 8.150 nan 0.000 0.405 114 L N -0.863 120.383 121.223 0.037 0.000 2.386 114 L HA 0.923 5.332 4.340 0.116 0.000 0.271 114 L C -0.997 175.904 176.870 0.051 0.000 0.993 114 L CA -0.848 54.002 54.840 0.018 0.000 0.819 114 L CB 1.661 43.714 42.059 -0.010 0.000 1.294 114 L HN 0.324 nan 8.230 nan 0.000 0.414 115 V N 1.855 121.779 119.914 0.015 0.000 2.384 115 V HA 0.801 4.990 4.120 0.116 0.000 0.287 115 V C 0.126 176.115 176.094 -0.174 0.000 1.020 115 V CA -0.034 62.254 62.300 -0.020 0.000 0.850 115 V CB 1.059 32.898 31.823 0.027 0.000 0.987 115 V HN 0.994 nan 8.190 nan 0.000 0.436 116 S N 2.939 118.488 115.700 -0.250 0.000 2.595 116 S HA 0.716 5.256 4.470 0.116 0.000 0.281 116 S C 0.854 175.191 174.600 -0.438 0.000 1.117 116 S CA 0.208 58.230 58.200 -0.297 0.000 0.873 116 S CB 2.055 65.191 63.200 -0.107 0.000 1.108 116 S HN 0.860 nan 8.310 nan 0.000 0.477 117 G N 1.615 110.261 108.800 -0.256 0.000 2.719 117 G HA2 0.104 4.133 3.960 0.116 0.000 0.211 117 G HA3 0.104 4.133 3.960 0.116 0.000 0.211 117 G C 0.352 175.267 174.900 0.026 0.000 1.140 117 G CA -0.146 44.938 45.100 -0.025 0.000 0.790 117 G HN 0.615 nan 8.290 nan 0.000 0.529 118 N N 1.139 119.846 118.700 0.012 0.000 2.500 118 N HA 0.403 5.213 4.740 0.116 0.000 0.236 118 N C 1.286 176.795 175.510 -0.002 0.000 1.022 118 N CA 0.208 53.269 53.050 0.018 0.000 0.935 118 N CB 1.532 40.035 38.487 0.027 0.000 1.147 118 N HN 0.010 nan 8.380 nan 0.000 0.512 119 A N 3.591 126.410 122.820 -0.002 0.000 1.898 119 A HA -0.139 4.250 4.320 0.116 0.000 0.216 119 A C 1.861 179.444 177.584 -0.001 0.000 1.181 119 A CA 1.190 53.223 52.037 -0.007 0.000 0.620 119 A CB -0.423 18.574 19.000 -0.006 0.000 0.819 119 A HN 0.813 nan 8.150 nan 0.000 0.442 120 E N 0.100 120.303 120.200 0.005 0.000 2.077 120 E HA -0.261 4.158 4.350 0.116 0.000 0.193 120 E C 2.090 178.695 176.600 0.009 0.000 0.989 120 E CA 1.648 58.052 56.400 0.006 0.000 0.800 120 E CB -0.181 29.524 29.700 0.008 0.000 0.746 120 E HN 0.643 nan 8.360 nan 0.000 0.452 121 K N 0.133 120.541 120.400 0.012 0.000 2.025 121 K HA -0.094 4.296 4.320 0.116 0.000 0.207 121 K C 2.108 178.718 176.600 0.018 0.000 1.049 121 K CA 1.132 57.429 56.287 0.017 0.000 0.933 121 K CB -0.238 32.274 32.500 0.021 0.000 0.714 121 K HN 0.126 nan 8.250 nan 0.000 0.438 122 A N 1.326 124.152 122.820 0.010 0.000 2.024 122 A HA -0.190 4.200 4.320 0.116 0.000 0.220 122 A C 1.945 179.539 177.584 0.017 0.000 1.164 122 A CA 1.628 53.670 52.037 0.010 0.000 0.643 122 A CB -0.337 18.658 19.000 -0.008 0.000 0.806 122 A HN 0.339 nan 8.150 nan 0.000 0.451 123 K N -0.650 119.757 120.400 0.011 0.000 2.076 123 K HA 0.093 4.483 4.320 0.116 0.000 0.204 123 K C 1.748 178.357 176.600 0.014 0.000 1.051 123 K CA 1.049 57.342 56.287 0.010 0.000 0.949 123 K CB -0.206 32.296 32.500 0.003 0.000 0.726 123 K HN 0.543 nan 8.250 nan 0.000 0.443 124 I N 1.067 121.645 120.570 0.015 0.000 2.226 124 I HA -0.261 3.979 4.170 0.116 0.000 0.245 124 I C 2.286 178.415 176.117 0.021 0.000 1.100 124 I CA 1.086 62.393 61.300 0.011 0.000 1.374 124 I CB -0.421 37.585 38.000 0.010 0.000 1.057 124 I HN 0.038 nan 8.210 nan 0.000 0.413 125 V N -0.423 119.519 119.914 0.048 0.000 2.307 125 V HA -0.142 4.047 4.120 0.116 0.000 0.245 125 V C 2.719 178.890 176.094 0.127 0.000 1.045 125 V CA 1.470 63.832 62.300 0.104 0.000 1.024 125 V CB -1.516 30.392 31.823 0.140 0.000 0.651 125 V HN 0.315 nan 8.190 nan 0.000 0.449 126 A N 0.996 123.868 122.820 0.087 0.000 1.958 126 A HA -0.141 4.248 4.320 0.116 0.000 0.221 126 A C 2.500 180.119 177.584 0.059 0.000 1.178 126 A CA 3.124 55.207 52.037 0.076 0.000 0.642 126 A CB -1.184 17.841 19.000 0.042 0.000 0.816 126 A HN 1.034 nan 8.150 nan 0.000 0.453 127 A N -0.393 122.443 122.820 0.027 0.000 1.855 127 A HA -0.166 4.223 4.320 0.116 0.000 0.215 127 A C 1.893 179.460 177.584 -0.028 0.000 1.191 127 A CA 1.651 53.688 52.037 0.000 0.000 0.613 127 A CB -0.668 18.325 19.000 -0.011 0.000 0.829 127 A HN 0.621 nan 8.150 nan 0.000 0.442 128 E N -1.473 118.686 120.200 -0.069 0.000 2.097 128 E HA -0.233 4.187 4.350 0.116 0.000 0.196 128 E C 1.307 177.725 176.600 -0.303 0.000 1.000 128 E CA 1.816 58.088 56.400 -0.214 0.000 0.804 128 E CB -0.285 29.227 29.700 -0.313 0.000 0.740 128 E HN 0.807 nan 8.360 nan 0.000 0.454 129 Y N -0.723 119.570 120.300 -0.010 0.000 2.457 129 Y HA 0.253 4.833 4.550 0.049 0.000 0.263 129 Y C 1.315 177.204 175.900 -0.019 0.000 1.164 129 Y CA 0.293 58.385 58.100 -0.015 0.000 1.274 129 Y CB 0.883 39.327 38.460 -0.026 0.000 1.097 129 Y HN 0.067 nan 8.280 nan 0.000 0.523 130 G N 1.351 110.200 108.800 0.082 0.000 2.305 130 G HA2 -0.262 3.767 3.960 0.116 0.000 0.287 130 G HA3 -0.262 3.767 3.960 0.116 0.000 0.287 130 G C 0.174 175.102 174.900 0.047 0.000 1.036 130 G CA 0.373 45.502 45.100 0.048 0.000 0.887 130 G HN 0.440 nan 8.290 nan 0.000 0.505 131 V N -2.402 117.545 119.914 0.055 0.000 2.686 131 V HA 0.654 4.843 4.120 0.116 0.000 0.295 131 V C 0.675 176.783 176.094 0.022 0.000 1.057 131 V CA -0.897 61.420 62.300 0.028 0.000 1.012 131 V CB 1.813 33.649 31.823 0.020 0.000 1.006 131 V HN 0.240 nan 8.190 nan 0.000 0.477 132 D N 4.951 125.360 120.400 0.015 0.000 2.451 132 D HA 0.161 4.870 4.640 0.116 0.000 0.254 132 D C -1.520 174.787 176.300 0.011 0.000 1.204 132 D CA -1.413 52.593 54.000 0.010 0.000 0.896 132 D CB 1.486 42.291 40.800 0.008 0.000 1.136 132 D HN 0.475 nan 8.370 nan 0.000 0.499 133 P HA -0.141 nan 4.420 nan 0.000 0.218 133 P C 0.872 178.163 177.300 -0.015 0.000 1.146 133 P CA 1.139 64.238 63.100 -0.002 0.000 0.813 133 P CB 0.182 31.879 31.700 -0.006 0.000 0.778 134 R N -0.661 119.827 120.500 -0.021 0.000 2.307 134 R HA 0.044 4.454 4.340 0.116 0.000 0.199 134 R C 0.987 177.252 176.300 -0.059 0.000 1.000 134 R CA 0.667 56.740 56.100 -0.046 0.000 1.023 134 R CB -0.140 30.135 30.300 -0.041 0.000 0.908 134 R HN 0.249 nan 8.270 nan 0.000 0.473 135 K N 0.986 121.383 120.400 -0.005 0.000 2.681 135 K HA 0.271 4.660 4.320 0.116 0.000 0.211 135 K C -0.361 176.322 176.600 0.139 0.000 1.075 135 K CA -0.047 56.282 56.287 0.071 0.000 1.141 135 K CB 0.634 33.196 32.500 0.103 0.000 0.896 135 K HN 0.036 nan 8.250 nan 0.000 0.470 136 I N 2.251 122.844 120.570 0.040 0.000 2.316 136 I HA 0.165 4.405 4.170 0.116 0.000 0.286 136 I C -0.272 175.878 176.117 0.055 0.000 1.107 136 I CA -0.770 60.571 61.300 0.069 0.000 1.219 136 I CB -0.090 37.918 38.000 0.014 0.000 1.455 136 I HN 0.058 nan 8.210 nan 0.000 0.498 137 Y N 4.028 124.321 120.300 -0.012 0.000 2.220 137 Y HA 0.190 4.808 4.550 0.113 0.000 0.347 137 Y C 0.709 176.579 175.900 -0.050 0.000 1.311 137 Y CA -0.108 57.994 58.100 0.002 0.000 1.593 137 Y CB 0.454 38.956 38.460 0.070 0.000 1.419 137 Y HN 0.572 nan 8.280 nan 0.000 0.614 138 D N -2.902 117.586 120.400 0.148 0.000 2.744 138 D HA 0.157 4.867 4.640 0.116 0.000 0.304 138 D C -0.395 175.923 176.300 0.030 0.000 1.179 138 D CA -0.682 53.279 54.000 -0.064 0.000 1.024 138 D CB -0.107 40.676 40.800 -0.029 0.000 1.453 138 D HN 0.323 nan 8.370 nan 0.000 0.529 139 Y N -0.074 120.355 120.300 0.215 0.000 2.373 139 Y HA 0.020 4.640 4.550 0.117 0.000 0.293 139 Y C 2.507 178.548 175.900 0.234 0.000 1.129 139 Y CA 1.139 59.408 58.100 0.282 0.000 1.226 139 Y CB -0.452 38.162 38.460 0.256 0.000 1.000 139 Y HN 0.259 nan 8.280 nan 0.000 0.549 140 S N 0.451 116.322 115.700 0.285 0.000 2.345 140 S HA -0.119 4.420 4.470 0.116 0.000 0.219 140 S C 1.388 176.096 174.600 0.179 0.000 1.031 140 S CA 1.326 59.641 58.200 0.191 0.000 0.984 140 S CB -0.442 62.835 63.200 0.128 0.000 0.874 140 S HN 0.631 nan 8.310 nan 0.000 0.451 141 N N 1.140 119.952 118.700 0.188 0.000 2.376 141 N HA 0.094 4.903 4.740 0.116 0.000 0.249 141 N C 0.609 176.323 175.510 0.339 0.000 1.140 141 N CA -0.307 52.850 53.050 0.179 0.000 0.870 141 N CB -0.655 37.877 38.487 0.074 0.000 1.124 141 N HN 0.321 nan 8.380 nan 0.000 0.505 142 F N 1.683 121.759 119.950 0.211 0.000 2.186 142 F HA -0.037 4.558 4.527 0.113 0.000 0.299 142 F C 0.765 176.621 175.800 0.092 0.000 1.090 142 F CA 1.217 59.332 58.000 0.191 0.000 1.307 142 F CB -0.169 38.947 39.000 0.193 0.000 1.019 142 F HN -0.006 nan 8.300 nan 0.000 0.489 143 D N 0.296 120.631 120.400 -0.110 0.000 2.221 143 D HA -0.178 4.531 4.640 0.116 0.000 0.204 143 D C 1.829 178.025 176.300 -0.172 0.000 0.982 143 D CA 0.982 54.841 54.000 -0.236 0.000 0.857 143 D CB -0.175 40.589 40.800 -0.061 0.000 0.934 143 D HN 0.149 nan 8.370 nan 0.000 0.475 144 K N 0.932 121.333 120.400 0.002 0.000 2.442 144 K HA -0.058 4.332 4.320 0.116 0.000 0.198 144 K C 2.040 178.710 176.600 0.116 0.000 1.044 144 K CA 0.317 56.657 56.287 0.089 0.000 0.948 144 K CB -0.443 32.145 32.500 0.147 0.000 0.762 144 K HN 0.519 nan 8.250 nan 0.000 0.472 145 I N -2.075 118.442 120.570 -0.088 0.000 2.423 145 I HA -0.174 4.066 4.170 0.116 0.000 0.254 145 I C 2.021 178.030 176.117 -0.180 0.000 1.151 145 I CA 1.311 62.439 61.300 -0.287 0.000 1.421 145 I CB -0.675 36.916 38.000 -0.681 0.000 1.079 145 I HN -0.103 nan 8.210 nan 0.000 0.431 146 A N 1.326 124.040 122.820 -0.176 0.000 2.186 146 A HA -0.181 4.208 4.320 0.116 0.000 0.219 146 A C 2.275 179.812 177.584 -0.078 0.000 1.159 146 A CA 1.694 53.652 52.037 -0.131 0.000 0.680 146 A CB -0.584 18.347 19.000 -0.115 0.000 0.787 146 A HN 0.547 nan 8.150 nan 0.000 0.467 147 K N -0.485 119.889 120.400 -0.043 0.000 2.361 147 K HA -0.000 4.389 4.320 0.116 0.000 0.196 147 K C 0.016 176.605 176.600 -0.018 0.000 1.039 147 K CA 0.280 56.554 56.287 -0.021 0.000 1.001 147 K CB 0.244 32.745 32.500 -0.000 0.000 0.795 147 K HN 0.352 nan 8.250 nan 0.000 0.495 148 D N 0.785 121.175 120.400 -0.018 0.000 2.313 148 D HA 0.053 4.762 4.640 0.116 0.000 0.239 148 D C -1.846 174.415 176.300 -0.065 0.000 1.142 148 D CA -2.080 51.906 54.000 -0.022 0.000 0.847 148 D CB 1.606 42.411 40.800 0.008 0.000 1.082 148 D HN -0.025 nan 8.370 nan 0.000 0.480 149 P HA 0.012 nan 4.420 nan 0.000 0.240 149 P C 0.504 177.746 177.300 -0.097 0.000 1.190 149 P CA 0.341 63.396 63.100 -0.076 0.000 0.781 149 P CB 0.493 32.160 31.700 -0.055 0.000 0.931 150 K N -0.108 120.239 120.400 -0.088 0.000 2.487 150 K HA 0.185 4.575 4.320 0.116 0.000 0.192 150 K C 0.774 177.282 176.600 -0.153 0.000 1.027 150 K CA 0.261 56.486 56.287 -0.104 0.000 1.054 150 K CB 0.059 32.518 32.500 -0.068 0.000 0.824 150 K HN 0.259 nan 8.250 nan 0.000 0.510 151 I N 2.041 122.509 120.570 -0.169 0.000 2.361 151 I HA 0.038 4.277 4.170 0.116 0.000 0.282 151 I C -0.209 175.738 176.117 -0.283 0.000 1.075 151 I CA -0.331 60.839 61.300 -0.217 0.000 1.205 151 I CB 1.144 39.029 38.000 -0.192 0.000 1.406 151 I HN 0.027 nan 8.210 nan 0.000 0.481 152 D N 4.108 124.245 120.400 -0.439 0.000 2.149 152 D HA 0.057 4.767 4.640 0.116 0.000 0.201 152 D C 0.813 176.881 176.300 -0.387 0.000 0.972 152 D CA 0.849 54.527 54.000 -0.537 0.000 0.835 152 D CB 0.322 40.427 40.800 -1.159 0.000 0.966 152 D HN 0.560 nan 8.370 nan 0.000 0.476 153 A N -0.703 121.860 122.820 -0.428 0.000 2.588 153 A HA 0.655 5.044 4.320 0.116 0.000 0.290 153 A C -1.716 175.828 177.584 -0.066 0.000 1.136 153 A CA -0.654 51.286 52.037 -0.162 0.000 0.681 153 A CB 1.462 20.462 19.000 -0.001 0.000 1.282 153 A HN -0.010 nan 8.150 nan 0.000 0.421 154 V N -0.079 119.888 119.914 0.088 0.000 2.914 154 V HA 0.746 4.936 4.120 0.116 0.000 0.314 154 V C -1.986 174.328 176.094 0.367 0.000 1.084 154 V CA -0.548 61.884 62.300 0.220 0.000 0.963 154 V CB 2.013 33.961 31.823 0.208 0.000 1.025 154 V HN 1.024 nan 8.190 nan 0.000 0.432 155 Y N 6.279 126.722 120.300 0.238 0.000 2.376 155 Y HA 0.563 5.179 4.550 0.109 0.000 0.326 155 Y C -0.187 175.745 175.900 0.052 0.000 0.970 155 Y CA -1.896 56.307 58.100 0.172 0.000 1.248 155 Y CB 1.163 39.728 38.460 0.175 0.000 1.117 155 Y HN 0.558 nan 8.280 nan 0.000 0.476 156 I N 7.789 128.534 120.570 0.292 0.000 2.363 156 I HA 0.184 4.423 4.170 0.116 0.000 0.292 156 I C 0.167 176.219 176.117 -0.108 0.000 1.075 156 I CA 0.315 61.617 61.300 0.003 0.000 1.333 156 I CB 0.486 38.445 38.000 -0.067 0.000 1.415 156 I HN 0.507 nan 8.210 nan 0.000 0.502 157 I N 7.882 128.346 120.570 -0.177 0.000 3.064 157 I HA 0.281 4.520 4.170 0.116 0.000 0.340 157 I C -0.207 175.848 176.117 -0.105 0.000 1.405 157 I CA -0.020 61.192 61.300 -0.147 0.000 0.912 157 I CB -0.051 37.808 38.000 -0.235 0.000 1.993 157 I HN 0.427 nan 8.210 nan 0.000 0.547 158 L N 1.317 122.471 121.223 -0.114 0.000 2.331 158 L HA 0.636 5.045 4.340 0.116 0.000 0.268 158 L C -2.309 174.370 176.870 -0.318 0.000 1.015 158 L CA -2.108 52.585 54.840 -0.245 0.000 0.807 158 L CB 0.725 42.558 42.059 -0.376 0.000 1.293 158 L HN -0.068 nan 8.230 nan 0.000 0.451 159 P HA 0.028 nan 4.420 nan 0.000 0.267 159 P C -0.083 176.661 177.300 -0.926 0.000 1.201 159 P CA 0.276 62.521 63.100 -1.425 0.000 0.775 159 P CB 0.368 31.170 31.700 -1.497 0.000 0.854 160 N N 0.600 118.770 118.700 -0.883 0.000 2.060 160 N HA -0.234 4.575 4.740 0.116 0.000 0.195 160 N C 1.698 176.851 175.510 -0.596 0.000 1.028 160 N CA 1.756 54.279 53.050 -0.878 0.000 0.861 160 N CB -0.421 37.928 38.487 -0.231 0.000 1.029 160 N HN 0.506 nan 8.380 nan 0.000 0.428 161 S N 1.125 116.636 115.700 -0.315 0.000 2.419 161 S HA -0.079 4.460 4.470 0.116 0.000 0.235 161 S C 1.653 176.181 174.600 -0.121 0.000 1.019 161 S CA 0.846 58.951 58.200 -0.158 0.000 0.982 161 S CB -0.464 62.678 63.200 -0.097 0.000 0.789 161 S HN 0.283 nan 8.310 nan 0.000 0.490 162 L N 0.349 121.462 121.223 -0.183 0.000 2.611 162 L HA 0.261 4.671 4.340 0.116 0.000 0.229 162 L C 2.172 179.101 176.870 0.098 0.000 1.137 162 L CA 0.109 54.913 54.840 -0.060 0.000 0.901 162 L CB -0.577 41.342 42.059 -0.234 0.000 1.098 162 L HN 0.415 nan 8.230 nan 0.000 0.456 163 H N 0.276 119.323 119.070 -0.039 0.000 2.299 163 H HA -0.106 4.520 4.556 0.117 0.000 0.302 163 H C 2.378 177.762 175.328 0.093 0.000 1.078 163 H CA 0.937 56.992 56.048 0.012 0.000 1.323 163 H CB 0.331 30.098 29.762 0.009 0.000 1.381 163 H HN 0.429 nan 8.280 nan 0.000 0.498 164 A N 1.459 124.417 122.820 0.229 0.000 1.883 164 A HA -0.241 4.149 4.320 0.116 0.000 0.217 164 A C 2.098 179.791 177.584 0.181 0.000 1.186 164 A CA 1.874 54.019 52.037 0.180 0.000 0.624 164 A CB -0.530 18.545 19.000 0.124 0.000 0.822 164 A HN 0.492 nan 8.150 nan 0.000 0.444 165 E N -1.013 119.297 120.200 0.182 0.000 2.026 165 E HA -0.240 4.180 4.350 0.116 0.000 0.206 165 E C 1.612 178.280 176.600 0.114 0.000 1.028 165 E CA 1.755 58.239 56.400 0.141 0.000 0.845 165 E CB -0.443 29.365 29.700 0.179 0.000 0.772 165 E HN 0.676 nan 8.360 nan 0.000 0.462 166 F N 0.312 120.265 119.950 0.005 0.000 2.604 166 F HA 0.012 4.609 4.527 0.116 0.000 0.298 166 F C 2.085 177.931 175.800 0.075 0.000 1.131 166 F CA 0.637 58.627 58.000 -0.017 0.000 1.457 166 F CB -0.461 38.383 39.000 -0.260 0.000 1.095 166 F HN 0.036 nan 8.300 nan 0.000 0.574 167 A N 0.537 123.499 122.820 0.236 0.000 1.843 167 A HA -0.048 4.342 4.320 0.116 0.000 0.213 167 A C 2.206 179.928 177.584 0.231 0.000 1.202 167 A CA 1.176 53.308 52.037 0.158 0.000 0.607 167 A CB -0.882 18.247 19.000 0.216 0.000 0.847 167 A HN 0.295 nan 8.150 nan 0.000 0.445 168 I N -0.946 119.812 120.570 0.312 0.000 2.394 168 I HA -0.202 4.037 4.170 0.116 0.000 0.251 168 I C 2.669 178.929 176.117 0.238 0.000 1.136 168 I CA 1.385 62.891 61.300 0.344 0.000 1.425 168 I CB -0.303 37.816 38.000 0.198 0.000 1.079 168 I HN 0.333 nan 8.210 nan 0.000 0.425 169 R N 1.226 121.829 120.500 0.171 0.000 2.075 169 R HA -0.129 4.281 4.340 0.116 0.000 0.232 169 R C 2.405 178.792 176.300 0.145 0.000 1.126 169 R CA 1.574 57.757 56.100 0.138 0.000 0.963 169 R CB -0.210 30.155 30.300 0.109 0.000 0.858 169 R HN 0.342 nan 8.270 nan 0.000 0.435 170 A N -0.274 122.666 122.820 0.200 0.000 1.968 170 A HA -0.091 4.298 4.320 0.116 0.000 0.217 170 A C 1.808 179.353 177.584 -0.066 0.000 1.169 170 A CA 0.868 52.919 52.037 0.024 0.000 0.638 170 A CB -0.529 18.530 19.000 0.098 0.000 0.812 170 A HN 0.339 nan 8.150 nan 0.000 0.446 171 F N 0.278 120.260 119.950 0.052 0.000 2.269 171 F HA -0.055 4.543 4.527 0.118 0.000 0.301 171 F C 2.093 177.879 175.800 -0.023 0.000 1.082 171 F CA 1.513 59.520 58.000 0.012 0.000 1.360 171 F CB -0.083 38.938 39.000 0.035 0.000 1.041 171 F HN 0.155 nan 8.300 nan 0.000 0.512 172 K N -0.740 119.751 120.400 0.152 0.000 2.426 172 K HA 0.197 4.586 4.320 0.116 0.000 0.193 172 K C 1.636 178.231 176.600 -0.008 0.000 1.028 172 K CA 0.563 56.887 56.287 0.062 0.000 1.047 172 K CB 0.028 32.556 32.500 0.046 0.000 0.821 172 K HN 0.116 nan 8.250 nan 0.000 0.513 173 A N 0.597 123.386 122.820 -0.052 0.000 2.307 173 A HA 0.256 4.646 4.320 0.116 0.000 0.218 173 A C 1.091 178.605 177.584 -0.116 0.000 1.228 173 A CA 0.409 52.368 52.037 -0.130 0.000 0.857 173 A CB -0.247 18.595 19.000 -0.264 0.000 0.897 173 A HN 0.304 nan 8.150 nan 0.000 0.495 174 G N 0.148 108.911 108.800 -0.063 0.000 2.273 174 G HA2 -0.230 3.800 3.960 0.116 0.000 0.280 174 G HA3 -0.230 3.800 3.960 0.116 0.000 0.280 174 G C -0.088 174.725 174.900 -0.145 0.000 1.047 174 G CA 0.638 45.693 45.100 -0.075 0.000 0.869 174 G HN 0.414 nan 8.290 nan 0.000 0.502 175 K N -0.228 120.078 120.400 -0.157 0.000 2.295 175 K HA 0.545 4.935 4.320 0.116 0.000 0.239 175 K C 0.059 176.518 176.600 -0.234 0.000 0.991 175 K CA -1.023 55.131 56.287 -0.222 0.000 0.845 175 K CB 0.970 33.352 32.500 -0.197 0.000 1.197 175 K HN 0.293 nan 8.250 nan 0.000 0.441 176 H N 0.182 119.219 119.070 -0.054 0.000 2.562 176 H HA 0.265 4.890 4.556 0.115 0.000 0.352 176 H C -0.389 174.870 175.328 -0.115 0.000 1.125 176 H CA -0.305 55.749 56.048 0.011 0.000 1.379 176 H CB 1.186 31.027 29.762 0.133 0.000 1.464 176 H HN 0.032 nan 8.280 nan 0.000 0.563 177 V N 4.790 124.677 119.914 -0.045 0.000 2.417 177 V HA 0.137 4.326 4.120 0.116 0.000 0.291 177 V C 0.097 176.229 176.094 0.064 0.000 1.024 177 V CA -0.697 61.523 62.300 -0.133 0.000 0.861 177 V CB 1.551 33.034 31.823 -0.567 0.000 0.985 177 V HN 0.620 nan 8.190 nan 0.000 0.436 178 M N 6.790 126.442 119.600 0.086 0.000 2.023 178 M HA 0.516 5.065 4.480 0.116 0.000 0.325 178 M C -0.901 175.447 176.300 0.081 0.000 0.963 178 M CA 0.151 55.459 55.300 0.014 0.000 0.928 178 M CB 0.810 33.314 32.600 -0.161 0.000 1.429 178 M HN 0.708 nan 8.290 nan 0.000 0.404 179 C N 4.357 123.689 119.300 0.053 0.000 2.341 179 C HA 0.610 5.140 4.460 0.116 0.000 0.338 179 C C 0.353 175.328 174.990 -0.026 0.000 1.257 179 C CA -0.466 58.549 59.018 -0.006 0.000 1.883 179 C CB 0.878 28.576 27.740 -0.069 0.000 2.334 179 C HN 0.861 nan 8.230 nan 0.000 0.524 180 E N 2.268 122.414 120.200 -0.090 0.000 2.392 180 E HA 0.242 4.661 4.350 0.116 0.000 0.256 180 E C -0.304 176.239 176.600 -0.095 0.000 1.145 180 E CA 0.057 56.451 56.400 -0.011 0.000 0.929 180 E CB 0.933 30.669 29.700 0.061 0.000 0.998 180 E HN 0.745 nan 8.360 nan 0.000 0.442 181 K N 1.093 121.440 120.400 -0.088 0.000 2.118 181 K HA 0.426 4.815 4.320 0.116 0.000 0.267 181 K C -2.466 174.192 176.600 0.097 0.000 0.991 181 K CA -1.606 54.605 56.287 -0.127 0.000 0.916 181 K CB 0.141 32.365 32.500 -0.460 0.000 1.041 181 K HN 0.073 nan 8.250 nan 0.000 0.455 182 P HA -0.001 nan 4.420 nan 0.000 0.278 182 P C 0.505 177.918 177.300 0.188 0.000 1.238 182 P CA -0.537 62.600 63.100 0.062 0.000 0.794 182 P CB 1.104 32.835 31.700 0.051 0.000 0.955 183 M N 2.015 121.688 119.600 0.121 0.000 2.471 183 M HA -0.229 4.320 4.480 0.116 0.000 0.260 183 M C 0.602 177.076 176.300 0.291 0.000 1.065 183 M CA 2.679 58.081 55.300 0.170 0.000 1.075 183 M CB -0.406 32.268 32.600 0.123 0.000 1.258 183 M HN 0.590 nan 8.290 nan 0.000 0.457 184 A N -2.405 120.513 122.820 0.165 0.000 2.533 184 A HA 0.486 4.876 4.320 0.116 0.000 0.293 184 A C 0.273 177.884 177.584 0.044 0.000 1.228 184 A CA -0.330 51.773 52.037 0.109 0.000 0.689 184 A CB 0.830 19.893 19.000 0.107 0.000 1.303 184 A HN 0.291 nan 8.150 nan 0.000 0.444 185 T N 0.752 115.317 114.554 0.019 0.000 3.163 185 T HA 0.407 4.827 4.350 0.116 0.000 0.252 185 T C 0.248 174.967 174.700 0.031 0.000 1.056 185 T CA 1.139 63.253 62.100 0.024 0.000 0.947 185 T CB -0.383 68.491 68.868 0.010 0.000 1.016 185 T HN 0.887 nan 8.240 nan 0.000 0.554 186 S N -0.423 115.294 115.700 0.028 0.000 2.535 186 S HA 0.367 4.906 4.470 0.116 0.000 0.272 186 S C 0.922 175.525 174.600 0.005 0.000 1.149 186 S CA -0.702 57.508 58.200 0.017 0.000 0.888 186 S CB 1.324 64.533 63.200 0.014 0.000 1.110 186 S HN -0.134 nan 8.310 nan 0.000 0.463 187 V N 4.033 123.936 119.914 -0.019 0.000 2.343 187 V HA -0.120 4.069 4.120 0.116 0.000 0.247 187 V C 2.822 178.896 176.094 -0.033 0.000 1.051 187 V CA 2.586 64.858 62.300 -0.048 0.000 1.036 187 V CB -1.341 30.422 31.823 -0.099 0.000 0.654 187 V HN 0.939 nan 8.190 nan 0.000 0.451 188 A N -0.127 122.679 122.820 -0.024 0.000 1.865 188 A HA -0.281 4.109 4.320 0.116 0.000 0.217 188 A C 2.061 179.649 177.584 0.007 0.000 1.191 188 A CA 2.077 54.106 52.037 -0.013 0.000 0.623 188 A CB -0.705 18.289 19.000 -0.009 0.000 0.826 188 A HN 0.540 nan 8.150 nan 0.000 0.444 189 D N -0.544 119.868 120.400 0.020 0.000 2.221 189 D HA -0.126 4.583 4.640 0.116 0.000 0.204 189 D C 2.014 178.349 176.300 0.058 0.000 0.982 189 D CA 1.312 55.338 54.000 0.043 0.000 0.857 189 D CB -0.362 40.469 40.800 0.052 0.000 0.934 189 D HN 0.466 nan 8.370 nan 0.000 0.475 190 C N 0.344 119.671 119.300 0.045 0.000 2.453 190 C HA -0.123 4.407 4.460 0.116 0.000 0.277 190 C C 2.742 177.759 174.990 0.046 0.000 1.262 190 C CA 0.463 59.515 59.018 0.056 0.000 1.718 190 C CB -0.741 27.020 27.740 0.034 0.000 2.031 190 C HN 0.316 nan 8.230 nan 0.000 0.480 191 Q N 0.949 120.760 119.800 0.017 0.000 2.124 191 Q HA -0.090 4.319 4.340 0.116 0.000 0.202 191 Q C 2.292 178.297 176.000 0.008 0.000 0.977 191 Q CA 1.618 57.424 55.803 0.005 0.000 0.850 191 Q CB -0.325 28.405 28.738 -0.014 0.000 0.901 191 Q HN 0.560 nan 8.270 nan 0.000 0.429 192 R N -0.760 119.753 120.500 0.020 0.000 2.092 192 R HA -0.033 4.376 4.340 0.116 0.000 0.231 192 R C 2.331 178.654 176.300 0.037 0.000 1.119 192 R CA 1.576 57.690 56.100 0.023 0.000 0.970 192 R CB -0.277 30.044 30.300 0.035 0.000 0.864 192 R HN 0.389 nan 8.270 nan 0.000 0.440 193 M N 0.254 119.899 119.600 0.075 0.000 2.175 193 M HA -0.127 4.422 4.480 0.116 0.000 0.264 193 M C 2.209 178.524 176.300 0.026 0.000 1.063 193 M CA 1.610 56.992 55.300 0.137 0.000 1.119 193 M CB -0.226 32.491 32.600 0.196 0.000 1.377 193 M HN 0.097 nan 8.290 nan 0.000 0.415 194 I N 0.181 120.753 120.570 0.004 0.000 2.252 194 I HA -0.289 3.950 4.170 0.116 0.000 0.245 194 I C 1.802 177.838 176.117 -0.135 0.000 1.102 194 I CA 1.096 62.365 61.300 -0.051 0.000 1.385 194 I CB -0.651 37.347 38.000 -0.004 0.000 1.064 194 I HN 0.249 nan 8.210 nan 0.000 0.414 195 D N 1.314 121.658 120.400 -0.093 0.000 2.123 195 D HA -0.174 4.536 4.640 0.116 0.000 0.196 195 D C 2.258 178.456 176.300 -0.170 0.000 0.992 195 D CA 1.647 55.587 54.000 -0.100 0.000 0.833 195 D CB -0.240 40.529 40.800 -0.051 0.000 0.954 195 D HN 0.354 nan 8.370 nan 0.000 0.455 196 A N 0.961 123.655 122.820 -0.209 0.000 1.902 196 A HA -0.044 4.345 4.320 0.116 0.000 0.217 196 A C 2.316 179.483 177.584 -0.696 0.000 1.181 196 A CA 2.246 54.116 52.037 -0.278 0.000 0.623 196 A CB -0.728 18.236 19.000 -0.061 0.000 0.818 196 A HN 0.241 nan 8.150 nan 0.000 0.443 197 A N -0.102 122.002 122.820 -1.192 0.000 1.877 197 A HA -0.171 4.218 4.320 0.116 0.000 0.216 197 A C 2.129 179.444 177.584 -0.448 0.000 1.186 197 A CA 1.842 53.103 52.037 -1.293 0.000 0.620 197 A CB -0.447 18.038 19.000 -0.859 0.000 0.822 197 A HN 0.545 nan 8.150 nan 0.000 0.443 198 K N -0.348 119.881 120.400 -0.285 0.000 2.026 198 K HA -0.060 4.330 4.320 0.116 0.000 0.208 198 K C 2.360 178.894 176.600 -0.111 0.000 1.048 198 K CA 1.142 57.346 56.287 -0.139 0.000 0.929 198 K CB -0.373 32.069 32.500 -0.097 0.000 0.713 198 K HN 0.428 nan 8.250 nan 0.000 0.439 199 A N 1.499 124.243 122.820 -0.126 0.000 1.908 199 A HA -0.142 4.248 4.320 0.116 0.000 0.218 199 A C 2.251 179.800 177.584 -0.058 0.000 1.181 199 A CA 2.037 54.028 52.037 -0.077 0.000 0.627 199 A CB -0.602 18.357 19.000 -0.068 0.000 0.818 199 A HN 0.360 nan 8.150 nan 0.000 0.445 200 A N -1.546 121.228 122.820 -0.077 0.000 2.251 200 A HA 0.263 4.653 4.320 0.116 0.000 0.209 200 A C 0.906 178.486 177.584 -0.007 0.000 1.187 200 A CA 0.819 52.848 52.037 -0.014 0.000 0.823 200 A CB -0.620 18.423 19.000 0.072 0.000 0.846 200 A HN 0.791 nan 8.150 nan 0.000 0.486 201 N N -0.984 117.698 118.700 -0.030 0.000 2.725 201 N HA -0.146 4.663 4.740 0.116 0.000 0.251 201 N C -0.467 175.080 175.510 0.063 0.000 1.031 201 N CA 1.003 54.057 53.050 0.006 0.000 0.720 201 N CB -0.760 37.734 38.487 0.012 0.000 0.930 201 N HN 0.401 nan 8.380 nan 0.000 0.543 202 K N 0.088 120.545 120.400 0.096 0.000 2.316 202 K HA 0.490 4.880 4.320 0.116 0.000 0.234 202 K C -0.089 176.759 176.600 0.414 0.000 1.054 202 K CA -0.765 55.683 56.287 0.269 0.000 0.879 202 K CB 0.808 33.503 32.500 0.325 0.000 1.252 202 K HN 0.011 nan 8.250 nan 0.000 0.471 203 K N 1.170 121.994 120.400 0.707 0.000 2.211 203 K HA 0.371 4.761 4.320 0.116 0.000 0.275 203 K C -0.716 176.170 176.600 0.478 0.000 1.024 203 K CA -0.202 56.342 56.287 0.428 0.000 0.887 203 K CB 0.605 33.194 32.500 0.148 0.000 1.084 203 K HN 0.365 nan 8.250 nan 0.000 0.463 204 L N 5.251 126.702 121.223 0.380 0.000 2.298 204 L HA 0.512 4.921 4.340 0.116 0.000 0.284 204 L C -1.236 175.782 176.870 0.247 0.000 1.013 204 L CA -0.494 54.591 54.840 0.409 0.000 0.824 204 L CB 0.912 43.215 42.059 0.408 0.000 1.221 204 L HN 0.703 nan 8.230 nan 0.000 0.418 205 M N 5.271 124.989 119.600 0.197 0.000 2.393 205 M HA 0.490 5.039 4.480 0.116 0.000 0.299 205 M C -1.232 175.140 176.300 0.120 0.000 1.103 205 M CA -0.733 54.665 55.300 0.162 0.000 0.910 205 M CB 2.018 34.695 32.600 0.130 0.000 1.659 205 M HN 0.350 nan 8.290 nan 0.000 0.445 206 I N 2.666 123.324 120.570 0.147 0.000 2.577 206 I HA 0.309 4.549 4.170 0.116 0.000 0.300 206 I C 1.220 177.335 176.117 -0.004 0.000 0.990 206 I CA -0.439 60.892 61.300 0.051 0.000 1.283 206 I CB 1.045 39.086 38.000 0.068 0.000 1.411 206 I HN 0.917 nan 8.210 nan 0.000 0.515 207 G N 5.009 113.750 108.800 -0.099 0.000 3.284 207 G HA2 0.038 4.068 3.960 0.116 0.000 0.251 207 G HA3 0.038 4.068 3.960 0.116 0.000 0.251 207 G C -0.331 174.508 174.900 -0.100 0.000 0.913 207 G CA -0.097 44.997 45.100 -0.009 0.000 1.947 207 G HN 0.443 nan 8.290 nan 0.000 0.635 208 Y N 1.047 121.339 120.300 -0.012 0.000 2.632 208 Y HA 0.141 4.760 4.550 0.116 0.000 0.336 208 Y C 2.105 177.989 175.900 -0.026 0.000 1.237 208 Y CA -0.934 57.063 58.100 -0.172 0.000 1.595 208 Y CB 0.357 38.376 38.460 -0.737 0.000 1.508 208 Y HN 0.523 nan 8.280 nan 0.000 0.480 209 R N -1.144 119.489 120.500 0.222 0.000 2.127 209 R HA -0.156 4.253 4.340 0.116 0.000 0.238 209 R C 1.438 177.819 176.300 0.135 0.000 1.134 209 R CA 1.722 57.942 56.100 0.200 0.000 0.975 209 R CB -1.174 29.161 30.300 0.058 0.000 0.865 209 R HN 0.508 nan 8.270 nan 0.000 0.447 210 C N 0.987 120.406 119.300 0.199 0.000 2.422 210 C HA -0.016 4.514 4.460 0.116 0.000 0.286 210 C C 1.825 176.806 174.990 -0.015 0.000 1.412 210 C CA 0.451 59.577 59.018 0.181 0.000 1.786 210 C CB -1.431 26.573 27.740 0.440 0.000 1.835 210 C HN 0.525 nan 8.230 nan 0.000 0.533 211 H N -1.659 117.178 119.070 -0.388 0.000 2.555 211 H HA 0.034 4.659 4.556 0.115 0.000 0.269 211 H C 0.578 175.241 175.328 -1.107 0.000 0.988 211 H CA 0.965 56.501 56.048 -0.854 0.000 1.178 211 H CB -0.172 28.955 29.762 -1.058 0.000 1.373 211 H HN 0.649 nan 8.280 nan 0.000 0.588 212 Y N -1.059 119.223 120.300 -0.030 0.000 2.738 212 Y HA 0.166 4.787 4.550 0.119 0.000 0.249 212 Y C 0.182 176.035 175.900 -0.078 0.000 1.153 212 Y CA -0.925 57.123 58.100 -0.086 0.000 1.165 212 Y CB 0.684 39.079 38.460 -0.108 0.000 1.235 212 Y HN 0.045 nan 8.280 nan 0.000 0.559 213 D N 1.675 122.068 120.400 -0.010 0.000 2.232 213 D HA 0.158 4.867 4.640 0.116 0.000 0.242 213 D C -2.092 174.197 176.300 -0.018 0.000 1.093 213 D CA -1.868 52.123 54.000 -0.016 0.000 0.845 213 D CB 2.496 43.284 40.800 -0.021 0.000 1.124 213 D HN -0.015 nan 8.370 nan 0.000 0.467 214 P HA -0.228 nan 4.420 nan 0.000 0.212 214 P C 1.853 179.152 177.300 -0.001 0.000 1.174 214 P CA 1.519 64.621 63.100 0.004 0.000 0.934 214 P CB 0.107 31.818 31.700 0.018 0.000 0.791 215 M N -1.346 118.258 119.600 0.007 0.000 2.106 215 M HA -0.176 4.374 4.480 0.116 0.000 0.259 215 M C 1.866 178.176 176.300 0.016 0.000 1.068 215 M CA 1.660 56.967 55.300 0.011 0.000 1.100 215 M CB -2.039 30.569 32.600 0.013 0.000 1.351 215 M HN 0.065 nan 8.290 nan 0.000 0.404 216 N N -0.223 118.486 118.700 0.015 0.000 2.166 216 N HA -0.130 4.679 4.740 0.116 0.000 0.186 216 N C 1.780 177.265 175.510 -0.042 0.000 1.019 216 N CA 0.926 53.994 53.050 0.031 0.000 0.856 216 N CB -0.036 38.468 38.487 0.028 0.000 0.993 216 N HN 0.304 nan 8.380 nan 0.000 0.426 217 R N 0.990 121.446 120.500 -0.073 0.000 2.075 217 R HA 0.045 4.454 4.340 0.116 0.000 0.232 217 R C 2.095 178.369 176.300 -0.043 0.000 1.126 217 R CA 0.782 56.827 56.100 -0.091 0.000 0.963 217 R CB -0.779 29.475 30.300 -0.076 0.000 0.858 217 R HN 0.187 nan 8.270 nan 0.000 0.435 218 A N 1.188 123.997 122.820 -0.017 0.000 1.933 218 A HA -0.086 4.304 4.320 0.116 0.000 0.218 218 A C 2.378 179.965 177.584 0.004 0.000 1.175 218 A CA 1.798 53.833 52.037 -0.004 0.000 0.628 218 A CB -0.521 18.482 19.000 0.005 0.000 0.814 218 A HN 0.340 nan 8.150 nan 0.000 0.444 219 A N -0.562 122.270 122.820 0.019 0.000 1.877 219 A HA -0.023 4.367 4.320 0.116 0.000 0.216 219 A C 2.240 179.843 177.584 0.031 0.000 1.186 219 A CA 1.862 53.923 52.037 0.040 0.000 0.620 219 A CB -0.946 18.108 19.000 0.091 0.000 0.822 219 A HN 0.394 nan 8.150 nan 0.000 0.443 220 V N 0.215 120.141 119.914 0.020 0.000 2.358 220 V HA -0.261 3.929 4.120 0.116 0.000 0.246 220 V C 2.540 178.628 176.094 -0.010 0.000 1.047 220 V CA 2.372 64.676 62.300 0.006 0.000 1.035 220 V CB -0.658 31.144 31.823 -0.035 0.000 0.658 220 V HN 0.699 nan 8.190 nan 0.000 0.452 221 K N 0.419 120.809 120.400 -0.016 0.000 2.032 221 K HA -0.204 4.185 4.320 0.116 0.000 0.209 221 K C 2.266 178.860 176.600 -0.010 0.000 1.048 221 K CA 2.069 58.348 56.287 -0.014 0.000 0.927 221 K CB -0.331 32.160 32.500 -0.013 0.000 0.712 221 K HN 0.535 nan 8.250 nan 0.000 0.441 222 L N 0.125 121.344 121.223 -0.007 0.000 2.131 222 L HA -0.144 4.266 4.340 0.116 0.000 0.210 222 L C 2.008 178.870 176.870 -0.013 0.000 1.092 222 L CA 1.475 56.310 54.840 -0.007 0.000 0.759 222 L CB -0.364 41.694 42.059 -0.003 0.000 0.903 222 L HN 0.233 nan 8.230 nan 0.000 0.435 223 I N -0.021 120.540 120.570 -0.014 0.000 2.353 223 I HA -0.165 4.075 4.170 0.116 0.000 0.248 223 I C 2.636 178.736 176.117 -0.028 0.000 1.119 223 I CA 0.549 61.834 61.300 -0.026 0.000 1.417 223 I CB -0.325 37.654 38.000 -0.035 0.000 1.078 223 I HN 0.284 nan 8.210 nan 0.000 0.421 224 R N 1.023 121.510 120.500 -0.021 0.000 2.189 224 R HA -0.083 4.326 4.340 0.116 0.000 0.218 224 R C 1.499 177.790 176.300 -0.015 0.000 1.074 224 R CA 0.839 56.928 56.100 -0.017 0.000 0.991 224 R CB -0.507 29.788 30.300 -0.009 0.000 0.883 224 R HN 0.501 nan 8.270 nan 0.000 0.457 225 E N 0.441 120.632 120.200 -0.015 0.000 2.502 225 E HA -0.002 4.418 4.350 0.116 0.000 0.194 225 E C -0.048 176.542 176.600 -0.016 0.000 1.062 225 E CA -0.204 56.188 56.400 -0.013 0.000 0.867 225 E CB -0.191 29.502 29.700 -0.012 0.000 0.888 225 E HN 0.313 nan 8.360 nan 0.000 0.510 226 N N 0.967 119.655 118.700 -0.020 0.000 2.776 226 N HA -0.264 4.546 4.740 0.116 0.000 0.249 226 N C 0.585 176.082 175.510 -0.023 0.000 1.111 226 N CA 0.034 53.070 53.050 -0.023 0.000 0.711 226 N CB -0.474 38.001 38.487 -0.021 0.000 1.065 226 N HN 0.278 nan 8.380 nan 0.000 0.556 227 Q N -0.496 119.291 119.800 -0.022 0.000 2.436 227 Q HA -0.044 4.365 4.340 0.116 0.000 0.209 227 Q C 1.261 177.246 176.000 -0.024 0.000 0.965 227 Q CA 0.669 56.459 55.803 -0.023 0.000 0.910 227 Q CB 0.216 28.942 28.738 -0.019 0.000 0.980 227 Q HN 0.401 nan 8.270 nan 0.000 0.491 228 L N -1.376 119.831 121.223 -0.026 0.000 2.590 228 L HA 0.242 4.651 4.340 0.116 0.000 0.227 228 L C 1.076 177.929 176.870 -0.029 0.000 1.099 228 L CA 1.078 55.902 54.840 -0.028 0.000 0.872 228 L CB -0.024 42.016 42.059 -0.032 0.000 1.088 228 L HN 0.242 nan 8.230 nan 0.000 0.479 229 G N 0.039 108.822 108.800 -0.030 0.000 2.542 229 G HA2 -0.311 3.718 3.960 0.116 0.000 0.235 229 G HA3 -0.311 3.718 3.960 0.116 0.000 0.235 229 G C 0.024 174.903 174.900 -0.034 0.000 1.286 229 G CA -0.121 44.962 45.100 -0.028 0.000 0.904 229 G HN 0.195 nan 8.290 nan 0.000 0.577 230 K N 0.675 121.056 120.400 -0.032 0.000 2.349 230 K HA 0.462 4.852 4.320 0.116 0.000 0.288 230 K C 0.734 177.305 176.600 -0.047 0.000 1.058 230 K CA -0.443 55.822 56.287 -0.037 0.000 0.953 230 K CB -0.091 32.392 32.500 -0.029 0.000 0.997 230 K HN 0.447 nan 8.250 nan 0.000 0.477 231 L N 3.808 124.991 121.223 -0.066 0.000 2.410 231 L HA 0.171 4.581 4.340 0.116 0.000 0.273 231 L C 1.250 178.071 176.870 -0.082 0.000 1.152 231 L CA 0.054 54.842 54.840 -0.088 0.000 0.855 231 L CB 0.909 42.889 42.059 -0.132 0.000 1.129 231 L HN 1.005 nan 8.230 nan 0.000 0.463 232 G N 2.911 111.668 108.800 -0.071 0.000 2.626 232 G HA2 0.262 4.292 3.960 0.116 0.000 0.193 232 G HA3 0.262 4.292 3.960 0.116 0.000 0.193 232 G C -0.251 174.625 174.900 -0.039 0.000 1.195 232 G CA 0.021 45.092 45.100 -0.049 0.000 0.864 232 G HN 0.429 nan 8.290 nan 0.000 0.790 233 M N 1.691 121.263 119.600 -0.047 0.000 2.255 233 M HA 0.643 5.192 4.480 0.116 0.000 0.275 233 M C -1.915 174.350 176.300 -0.058 0.000 1.050 233 M CA -0.636 54.652 55.300 -0.020 0.000 0.978 233 M CB 2.195 34.808 32.600 0.022 0.000 1.761 233 M HN -0.174 nan 8.290 nan 0.000 0.479 234 V N 3.551 123.413 119.914 -0.088 0.000 2.628 234 V HA 0.831 5.020 4.120 0.116 0.000 0.306 234 V C -0.472 175.476 176.094 -0.244 0.000 1.045 234 V CA -0.452 61.751 62.300 -0.162 0.000 0.905 234 V CB 2.366 34.054 31.823 -0.224 0.000 0.997 234 V HN 0.869 nan 8.190 nan 0.000 0.436 235 T N 2.715 117.092 114.554 -0.295 0.000 2.879 235 T HA 0.637 5.057 4.350 0.116 0.000 0.290 235 T C -0.269 174.259 174.700 -0.286 0.000 0.993 235 T CA -0.573 61.223 62.100 -0.508 0.000 0.975 235 T CB 1.571 70.155 68.868 -0.474 0.000 0.981 235 T HN 0.915 nan 8.240 nan 0.000 0.439 236 T N 0.136 114.504 114.554 -0.311 0.000 2.893 236 T HA 0.787 5.206 4.350 0.116 0.000 0.291 236 T C -1.691 172.955 174.700 -0.090 0.000 1.028 236 T CA -0.833 61.218 62.100 -0.082 0.000 0.995 236 T CB 2.197 70.975 68.868 -0.150 0.000 1.051 236 T HN 0.365 nan 8.240 nan 0.000 0.470 237 D N 1.802 122.249 120.400 0.079 0.000 2.990 237 D HA 0.384 5.093 4.640 0.116 0.000 0.227 237 D C -1.175 175.182 176.300 0.096 0.000 1.249 237 D CA -0.543 53.473 54.000 0.027 0.000 0.891 237 D CB 2.039 42.828 40.800 -0.017 0.000 1.647 237 D HN 0.574 nan 8.370 nan 0.000 0.530 238 N N 0.922 119.681 118.700 0.099 0.000 2.500 238 N HA 0.404 5.213 4.740 0.116 0.000 0.291 238 N C -1.351 174.194 175.510 0.059 0.000 1.092 238 N CA -0.433 52.671 53.050 0.090 0.000 0.890 238 N CB 2.159 40.761 38.487 0.192 0.000 1.466 238 N HN 0.174 nan 8.380 nan 0.000 0.507 239 S N 0.825 116.540 115.700 0.025 0.000 2.556 239 S HA 0.576 5.116 4.470 0.116 0.000 0.271 239 S C -1.487 173.141 174.600 0.046 0.000 1.135 239 S CA -0.754 57.471 58.200 0.042 0.000 0.858 239 S CB 2.848 66.067 63.200 0.033 0.000 1.114 239 S HN 0.615 nan 8.310 nan 0.000 0.468 240 D N 0.446 120.907 120.400 0.102 0.000 2.836 240 D HA 0.244 4.953 4.640 0.116 0.000 0.215 240 D C -1.157 175.224 176.300 0.135 0.000 1.255 240 D CA -0.462 53.592 54.000 0.089 0.000 0.822 240 D CB 1.775 42.620 40.800 0.075 0.000 1.656 240 D HN 0.415 nan 8.370 nan 0.000 0.511 241 V N 4.342 124.308 119.914 0.086 0.000 2.439 241 V HA 0.415 4.604 4.120 0.116 0.000 0.271 241 V C 0.155 176.273 176.094 0.041 0.000 1.040 241 V CA -0.402 61.952 62.300 0.090 0.000 1.002 241 V CB 0.358 32.218 31.823 0.062 0.000 1.000 241 V HN 0.732 nan 8.190 nan 0.000 0.477 242 M N 6.502 126.123 119.600 0.035 0.000 2.260 242 M HA 0.245 4.794 4.480 0.116 0.000 0.348 242 M C -0.292 175.937 176.300 -0.118 0.000 1.342 242 M CA 0.668 55.890 55.300 -0.129 0.000 1.040 242 M CB 0.079 32.536 32.600 -0.238 0.000 1.810 242 M HN 0.874 nan 8.290 nan 0.000 0.453 243 D N 4.364 124.682 120.400 -0.138 0.000 2.453 243 D HA 0.137 4.847 4.640 0.116 0.000 0.238 243 D C 0.580 176.797 176.300 -0.138 0.000 1.088 243 D CA -0.178 53.757 54.000 -0.109 0.000 0.854 243 D CB 0.955 41.714 40.800 -0.068 0.000 1.076 243 D HN 0.778 nan 8.370 nan 0.000 0.533 244 Q N 2.901 122.612 119.800 -0.149 0.000 2.364 244 Q HA -0.124 4.286 4.340 0.116 0.000 0.209 244 Q C 0.135 176.075 176.000 -0.100 0.000 0.977 244 Q CA 0.821 56.535 55.803 -0.149 0.000 0.885 244 Q CB 0.015 28.660 28.738 -0.155 0.000 0.941 244 Q HN 0.385 nan 8.270 nan 0.000 0.464 245 N N 1.197 119.851 118.700 -0.077 0.000 2.446 245 N HA -0.042 4.767 4.740 0.116 0.000 0.179 245 N C -0.255 175.233 175.510 -0.038 0.000 1.054 245 N CA 0.403 53.424 53.050 -0.049 0.000 0.905 245 N CB 0.093 38.558 38.487 -0.037 0.000 0.973 245 N HN 0.265 nan 8.380 nan 0.000 0.448 246 D N 2.293 122.663 120.400 -0.050 0.000 2.325 246 D HA 0.091 4.800 4.640 0.116 0.000 0.251 246 D C -1.289 174.994 176.300 -0.028 0.000 1.196 246 D CA -2.220 51.761 54.000 -0.032 0.000 0.866 246 D CB 1.558 42.334 40.800 -0.039 0.000 1.101 246 D HN 0.021 nan 8.370 nan 0.000 0.476 247 P HA -0.232 nan 4.420 nan 0.000 0.217 247 P C 0.896 178.243 177.300 0.077 0.000 1.148 247 P CA 1.161 64.286 63.100 0.040 0.000 0.834 247 P CB 0.241 31.974 31.700 0.055 0.000 0.783 248 A N -0.410 122.450 122.820 0.067 0.000 2.014 248 A HA -0.120 4.269 4.320 0.116 0.000 0.218 248 A C 2.231 179.718 177.584 -0.162 0.000 1.163 248 A CA 1.056 53.161 52.037 0.114 0.000 0.652 248 A CB -0.710 18.366 19.000 0.127 0.000 0.808 248 A HN 0.115 nan 8.150 nan 0.000 0.449 249 Q N -0.320 119.352 119.800 -0.214 0.000 2.398 249 Q HA -0.033 4.377 4.340 0.116 0.000 0.204 249 Q C 1.807 177.564 176.000 -0.405 0.000 0.932 249 Q CA 0.770 56.343 55.803 -0.382 0.000 0.916 249 Q CB -0.255 28.314 28.738 -0.281 0.000 1.024 249 Q HN 0.810 nan 8.270 nan 0.000 0.504 250 Q N 0.153 119.814 119.800 -0.232 0.000 2.084 250 Q HA -0.139 4.270 4.340 0.116 0.000 0.202 250 Q C 1.987 177.931 176.000 -0.093 0.000 0.978 250 Q CA 1.576 57.301 55.803 -0.131 0.000 0.844 250 Q CB -0.263 28.462 28.738 -0.021 0.000 0.898 250 Q HN 0.619 nan 8.270 nan 0.000 0.426 251 W N 0.567 121.842 121.300 -0.042 0.000 2.467 251 W HA 0.009 4.737 4.660 0.114 0.000 0.275 251 W C 1.115 177.617 176.519 -0.029 0.000 1.239 251 W CA 0.233 57.556 57.345 -0.037 0.000 1.266 251 W CB -0.499 28.937 29.460 -0.040 0.000 1.112 251 W HN 0.033 nan 8.180 nan 0.000 0.576 252 R N 1.037 121.033 120.500 -0.839 0.000 2.193 252 R HA -0.052 4.358 4.340 0.116 0.000 0.229 252 R C 2.212 178.371 176.300 -0.236 0.000 1.110 252 R CA 1.273 56.947 56.100 -0.709 0.000 0.988 252 R CB -0.343 29.440 30.300 -0.863 0.000 0.871 252 R HN 0.310 nan 8.270 nan 0.000 0.458 253 L N 0.162 121.267 121.223 -0.196 0.000 2.509 253 L HA 0.041 4.450 4.340 0.116 0.000 0.222 253 L C 0.531 177.390 176.870 -0.020 0.000 1.123 253 L CA 0.232 55.012 54.840 -0.099 0.000 0.856 253 L CB -0.005 41.964 42.059 -0.149 0.000 0.985 253 L HN -0.072 nan 8.230 nan 0.000 0.456 254 R N 0.755 121.267 120.500 0.019 0.000 2.202 254 R HA 0.135 4.545 4.340 0.116 0.000 0.334 254 R C 0.964 177.309 176.300 0.074 0.000 1.036 254 R CA -0.028 56.104 56.100 0.053 0.000 0.878 254 R CB 0.936 31.288 30.300 0.088 0.000 1.067 254 R HN 0.125 nan 8.270 nan 0.000 0.457 255 R N 2.447 122.973 120.500 0.043 0.000 2.096 255 R HA -0.178 4.232 4.340 0.116 0.000 0.235 255 R C 1.475 177.802 176.300 0.044 0.000 1.127 255 R CA 2.103 58.224 56.100 0.035 0.000 0.968 255 R CB 0.249 30.547 30.300 -0.002 0.000 0.861 255 R HN 0.711 nan 8.270 nan 0.000 0.440 256 E N -0.396 119.827 120.200 0.038 0.000 2.358 256 E HA -0.151 4.268 4.350 0.116 0.000 0.195 256 E C 1.513 178.138 176.600 0.040 0.000 1.010 256 E CA 0.569 56.987 56.400 0.030 0.000 0.856 256 E CB 0.088 29.798 29.700 0.016 0.000 0.795 256 E HN 0.234 nan 8.360 nan 0.000 0.504 257 L N 0.460 121.735 121.223 0.085 0.000 2.316 257 L HA 0.273 4.682 4.340 0.116 0.000 0.207 257 L C 2.196 179.195 176.870 0.215 0.000 1.070 257 L CA 1.444 56.350 54.840 0.110 0.000 0.820 257 L CB 0.077 42.246 42.059 0.183 0.000 0.992 257 L HN 0.247 nan 8.230 nan 0.000 0.466 258 A N -1.935 121.064 122.820 0.298 0.000 1.973 258 A HA 0.457 4.846 4.320 0.116 0.000 0.210 258 A C 1.839 179.538 177.584 0.192 0.000 1.200 258 A CA 0.907 53.163 52.037 0.366 0.000 0.707 258 A CB -0.321 18.827 19.000 0.246 0.000 0.862 258 A HN 0.518 nan 8.150 nan 0.000 0.461 259 G N -2.433 106.440 108.800 0.122 0.000 2.241 259 G HA2 0.216 4.246 3.960 0.116 0.000 0.244 259 G HA3 0.216 4.246 3.960 0.116 0.000 0.244 259 G C 0.922 175.887 174.900 0.107 0.000 0.998 259 G CA 0.531 45.687 45.100 0.094 0.000 0.621 259 G HN 2.072 nan 8.290 nan 0.000 0.519 260 G N -1.803 107.072 108.800 0.125 0.000 2.441 260 G HA2 0.683 4.713 3.960 0.116 0.000 0.294 260 G HA3 0.683 4.713 3.960 0.116 0.000 0.294 260 G C 0.406 175.399 174.900 0.155 0.000 1.393 260 G CA 0.839 46.016 45.100 0.129 0.000 0.796 260 G HN 1.380 nan 8.290 nan 0.000 0.494 261 G N -0.492 108.394 108.800 0.144 0.000 3.086 261 G HA2 0.430 4.459 3.960 0.116 0.000 0.159 261 G HA3 0.430 4.459 3.960 0.116 0.000 0.159 261 G C 1.926 176.784 174.900 -0.070 0.000 1.654 261 G CA 1.577 46.771 45.100 0.157 0.000 1.078 261 G HN 1.698 nan 8.290 nan 0.000 0.558 262 S N -0.471 114.829 115.700 -0.667 0.000 2.400 262 S HA -0.144 4.395 4.470 0.116 0.000 0.232 262 S C 2.332 176.788 174.600 -0.240 0.000 1.025 262 S CA 1.524 59.203 58.200 -0.869 0.000 0.993 262 S CB -0.380 62.227 63.200 -0.988 0.000 0.808 262 S HN 0.359 nan 8.310 nan 0.000 0.478 263 L N 1.333 122.483 121.223 -0.123 0.000 1.976 263 L HA 0.064 4.474 4.340 0.116 0.000 0.209 263 L C 2.527 179.321 176.870 -0.126 0.000 1.071 263 L CA 1.948 56.696 54.840 -0.155 0.000 0.746 263 L CB -0.855 41.036 42.059 -0.280 0.000 0.890 263 L HN 0.239 nan 8.230 nan 0.000 0.432 264 M N -0.843 118.740 119.600 -0.029 0.000 2.279 264 M HA -0.189 4.361 4.480 0.116 0.000 0.264 264 M C 1.861 178.190 176.300 0.047 0.000 1.062 264 M CA 1.680 56.988 55.300 0.013 0.000 1.099 264 M CB -1.137 31.530 32.600 0.111 0.000 1.394 264 M HN 0.437 nan 8.290 nan 0.000 0.426 265 D N 0.180 120.626 120.400 0.077 0.000 2.154 265 D HA -0.010 4.699 4.640 0.116 0.000 0.211 265 D C 1.777 178.184 176.300 0.179 0.000 0.977 265 D CA 1.113 55.196 54.000 0.139 0.000 0.869 265 D CB 0.293 41.225 40.800 0.221 0.000 1.022 265 D HN 0.446 nan 8.370 nan 0.000 0.461 266 I N -4.058 116.621 120.570 0.181 0.000 4.471 266 I HA 0.459 4.699 4.170 0.116 0.000 0.326 266 I C 1.997 178.323 176.117 0.350 0.000 1.300 266 I CA 0.098 61.608 61.300 0.350 0.000 1.237 266 I CB 0.074 38.221 38.000 0.245 0.000 1.195 266 I HN -0.002 nan 8.210 nan 0.000 0.427 267 G N 2.248 111.154 108.800 0.178 0.000 2.470 267 G HA2 -0.179 3.850 3.960 0.116 0.000 0.220 267 G HA3 -0.179 3.850 3.960 0.116 0.000 0.220 267 G C 1.594 176.556 174.900 0.103 0.000 1.121 267 G CA 0.829 46.069 45.100 0.233 0.000 0.766 267 G HN 0.513 nan 8.290 nan 0.000 0.553 268 I N -0.921 119.655 120.570 0.009 0.000 2.361 268 I HA -0.173 4.066 4.170 0.116 0.000 0.251 268 I C 2.283 178.409 176.117 0.014 0.000 1.133 268 I CA 1.058 62.314 61.300 -0.074 0.000 1.413 268 I CB 0.025 37.956 38.000 -0.114 0.000 1.073 268 I HN 0.257 nan 8.210 nan 0.000 0.424 269 Y N 0.803 121.211 120.300 0.179 0.000 2.145 269 Y HA -0.160 4.459 4.550 0.114 0.000 0.286 269 Y C 2.621 178.628 175.900 0.178 0.000 1.145 269 Y CA 1.766 60.028 58.100 0.270 0.000 1.148 269 Y CB -1.196 37.476 38.460 0.354 0.000 0.981 269 Y HN 0.192 nan 8.280 nan 0.000 0.507 270 G N -0.154 108.860 108.800 0.356 0.000 2.418 270 G HA2 -0.269 3.761 3.960 0.116 0.000 0.217 270 G HA3 -0.269 3.761 3.960 0.116 0.000 0.217 270 G C 1.652 176.529 174.900 -0.038 0.000 1.158 270 G CA 1.104 46.221 45.100 0.028 0.000 0.771 270 G HN 0.326 nan 8.290 nan 0.000 0.545 271 L N 1.249 122.545 121.223 0.122 0.000 1.970 271 L HA -0.052 4.358 4.340 0.116 0.000 0.212 271 L C 2.333 179.151 176.870 -0.087 0.000 1.071 271 L CA 2.716 57.565 54.840 0.014 0.000 0.751 271 L CB -1.022 40.924 42.059 -0.188 0.000 0.889 271 L HN 0.296 nan 8.230 nan 0.000 0.432 272 N N -0.524 118.122 118.700 -0.089 0.000 2.043 272 N HA -0.143 4.666 4.740 0.116 0.000 0.193 272 N C 1.883 177.146 175.510 -0.411 0.000 1.037 272 N CA 1.803 54.787 53.050 -0.111 0.000 0.851 272 N CB -0.713 37.781 38.487 0.011 0.000 1.027 272 N HN 0.482 nan 8.380 nan 0.000 0.422 273 G N -1.062 107.389 108.800 -0.583 0.000 2.446 273 G HA2 -0.270 3.759 3.960 0.116 0.000 0.217 273 G HA3 -0.270 3.759 3.960 0.116 0.000 0.217 273 G C 1.500 175.778 174.900 -1.036 0.000 1.168 273 G CA 1.555 45.902 45.100 -1.255 0.000 0.771 273 G HN 0.372 nan 8.290 nan 0.000 0.551 274 T N 0.579 114.741 114.554 -0.654 0.000 2.737 274 T HA -0.127 4.292 4.350 0.116 0.000 0.269 274 T C 2.480 176.929 174.700 -0.417 0.000 1.040 274 T CA 1.402 63.231 62.100 -0.451 0.000 1.142 274 T CB -0.142 68.618 68.868 -0.180 0.000 0.861 274 T HN 0.327 nan 8.240 nan 0.000 0.456 275 R N 0.247 120.550 120.500 -0.328 0.000 2.062 275 R HA -0.058 4.351 4.340 0.116 0.000 0.229 275 R C 2.468 178.481 176.300 -0.478 0.000 1.128 275 R CA 1.668 57.633 56.100 -0.226 0.000 0.960 275 R CB -0.425 29.883 30.300 0.012 0.000 0.855 275 R HN 0.660 nan 8.270 nan 0.000 0.432 276 Y N -0.584 119.545 120.300 -0.284 0.000 2.475 276 Y HA 0.171 4.791 4.550 0.116 0.000 0.289 276 Y C 1.721 177.411 175.900 -0.349 0.000 1.121 276 Y CA 0.052 57.929 58.100 -0.370 0.000 1.257 276 Y CB -0.709 37.681 38.460 -0.117 0.000 1.026 276 Y HN -0.108 nan 8.280 nan 0.000 0.555 277 L N 0.039 121.155 121.223 -0.178 0.000 2.027 277 L HA -0.134 4.275 4.340 0.116 0.000 0.206 277 L C 2.336 179.064 176.870 -0.238 0.000 1.074 277 L CA 1.275 56.046 54.840 -0.114 0.000 0.745 277 L CB -0.475 41.468 42.059 -0.193 0.000 0.898 277 L HN 0.282 nan 8.230 nan 0.000 0.433 278 L N -0.438 120.548 121.223 -0.395 0.000 2.240 278 L HA 0.022 4.432 4.340 0.116 0.000 0.211 278 L C 1.330 177.953 176.870 -0.411 0.000 1.106 278 L CA 0.678 55.257 54.840 -0.436 0.000 0.793 278 L CB -0.564 41.083 42.059 -0.687 0.000 0.927 278 L HN 0.543 nan 8.230 nan 0.000 0.446 279 G N 1.328 109.762 108.800 -0.611 0.000 2.225 279 G HA2 -0.262 3.767 3.960 0.116 0.000 0.264 279 G HA3 -0.262 3.767 3.960 0.116 0.000 0.264 279 G C -0.002 174.625 174.900 -0.456 0.000 1.060 279 G CA 0.682 45.349 45.100 -0.722 0.000 0.833 279 G HN 0.594 nan 8.290 nan 0.000 0.498 280 E N -1.978 117.947 120.200 -0.457 0.000 2.439 280 E HA 0.660 5.080 4.350 0.116 0.000 0.279 280 E C -1.293 175.483 176.600 0.294 0.000 1.077 280 E CA -1.276 55.169 56.400 0.074 0.000 0.849 280 E CB 0.853 30.610 29.700 0.096 0.000 1.408 280 E HN -0.006 nan 8.360 nan 0.000 0.457 281 E N 0.321 120.741 120.200 0.367 0.000 2.212 281 E HA 0.441 4.861 4.350 0.116 0.000 0.270 281 E C -2.465 174.068 176.600 -0.113 0.000 0.956 281 E CA -2.281 54.268 56.400 0.248 0.000 0.825 281 E CB 1.447 31.270 29.700 0.205 0.000 1.167 281 E HN 0.294 nan 8.360 nan 0.000 0.400 282 P HA 0.179 nan 4.420 nan 0.000 0.275 282 P C 0.548 177.478 177.300 -0.616 0.000 1.227 282 P CA 0.082 62.554 63.100 -1.046 0.000 0.781 282 P CB 0.436 31.643 31.700 -0.822 0.000 0.906 283 I N -1.345 118.918 120.570 -0.512 0.000 4.187 283 I HA 0.432 4.672 4.170 0.116 0.000 0.326 283 I C 0.399 176.324 176.117 -0.320 0.000 1.302 283 I CA 0.325 61.407 61.300 -0.365 0.000 1.196 283 I CB 0.466 38.335 38.000 -0.219 0.000 1.095 283 I HN 0.194 nan 8.210 nan 0.000 0.411 284 E N 0.623 120.636 120.200 -0.313 0.000 2.390 284 E HA 0.717 5.136 4.350 0.116 0.000 0.277 284 E C -1.760 174.723 176.600 -0.195 0.000 0.939 284 E CA -0.696 55.579 56.400 -0.209 0.000 0.769 284 E CB 3.543 33.162 29.700 -0.135 0.000 1.251 284 E HN -0.015 nan 8.360 nan 0.000 0.450 285 V N 2.570 122.413 119.914 -0.117 0.000 2.932 285 V HA 0.594 4.784 4.120 0.116 0.000 0.307 285 V C -1.115 174.981 176.094 0.004 0.000 1.147 285 V CA -0.640 61.624 62.300 -0.059 0.000 0.951 285 V CB 2.297 34.072 31.823 -0.081 0.000 1.031 285 V HN 0.655 nan 8.190 nan 0.000 0.426 286 R N 2.006 122.538 120.500 0.055 0.000 2.698 286 R HA 0.929 5.339 4.340 0.116 0.000 0.275 286 R C -1.020 175.367 176.300 0.145 0.000 1.001 286 R CA -0.531 55.617 56.100 0.080 0.000 0.896 286 R CB 2.447 32.782 30.300 0.058 0.000 1.218 286 R HN 0.928 nan 8.270 nan 0.000 0.462 287 A N 1.384 124.303 122.820 0.164 0.000 2.599 287 A HA 0.684 5.074 4.320 0.116 0.000 0.290 287 A C -2.262 175.486 177.584 0.274 0.000 1.101 287 A CA -0.579 51.596 52.037 0.231 0.000 0.674 287 A CB 1.822 20.964 19.000 0.237 0.000 1.277 287 A HN 0.656 nan 8.150 nan 0.000 0.419 288 Y N -0.305 120.075 120.300 0.133 0.000 2.519 288 Y HA 0.687 5.306 4.550 0.116 0.000 0.336 288 Y C -0.590 175.390 175.900 0.133 0.000 1.089 288 Y CA 0.087 58.254 58.100 0.112 0.000 1.025 288 Y CB 1.963 40.469 38.460 0.077 0.000 1.318 288 Y HN 1.064 nan 8.280 nan 0.000 0.452 289 T N 4.936 119.087 114.554 -0.671 0.000 2.906 289 T HA 0.654 5.074 4.350 0.116 0.000 0.295 289 T C -2.431 171.870 174.700 -0.665 0.000 1.061 289 T CA -0.344 61.465 62.100 -0.484 0.000 1.000 289 T CB 1.091 69.854 68.868 -0.176 0.000 1.103 289 T HN 0.623 nan 8.240 nan 0.000 0.486 290 Y N 1.210 121.235 120.300 -0.459 0.000 2.552 290 Y HA 0.619 5.239 4.550 0.116 0.000 0.337 290 Y C -1.390 174.391 175.900 -0.198 0.000 1.094 290 Y CA -0.497 57.426 58.100 -0.295 0.000 1.028 290 Y CB 1.941 40.295 38.460 -0.175 0.000 1.321 290 Y HN 0.697 nan 8.280 nan 0.000 0.456 291 S N 3.568 118.612 115.700 -1.093 0.000 2.536 291 S HA 0.179 4.718 4.470 0.116 0.000 0.271 291 S C -1.978 172.143 174.600 -0.798 0.000 1.134 291 S CA -0.913 56.854 58.200 -0.721 0.000 0.897 291 S CB 1.599 64.564 63.200 -0.392 0.000 1.094 291 S HN 0.694 nan 8.310 nan 0.000 0.473 292 D N 3.614 123.851 120.400 -0.273 0.000 2.389 292 D HA 0.119 4.829 4.640 0.116 0.000 0.263 292 D C -0.968 175.321 176.300 -0.018 0.000 1.255 292 D CA -1.597 52.372 54.000 -0.051 0.000 0.914 292 D CB 0.914 41.795 40.800 0.136 0.000 1.116 292 D HN 0.127 nan 8.370 nan 0.000 0.502 293 P HA -0.143 nan 4.420 nan 0.000 0.223 293 P C 0.412 177.720 177.300 0.012 0.000 1.144 293 P CA 0.749 63.838 63.100 -0.019 0.000 0.783 293 P CB 0.431 32.127 31.700 -0.006 0.000 0.771 294 N N -0.519 118.199 118.700 0.030 0.000 2.373 294 N HA -0.019 4.790 4.740 0.116 0.000 0.181 294 N C 0.486 176.002 175.510 0.010 0.000 1.082 294 N CA 0.377 53.441 53.050 0.022 0.000 0.885 294 N CB -0.126 38.381 38.487 0.033 0.000 0.977 294 N HN 0.208 nan 8.380 nan 0.000 0.462 295 D N 1.869 122.286 120.400 0.029 0.000 2.325 295 D HA -0.020 4.690 4.640 0.116 0.000 0.251 295 D C 1.148 177.376 176.300 -0.119 0.000 1.196 295 D CA -0.059 53.927 54.000 -0.024 0.000 0.866 295 D CB 1.245 42.092 40.800 0.077 0.000 1.101 295 D HN 0.323 nan 8.370 nan 0.000 0.476 296 E N 3.609 123.719 120.200 -0.150 0.000 2.265 296 E HA -0.214 4.206 4.350 0.116 0.000 0.196 296 E C 1.225 177.666 176.600 -0.265 0.000 0.996 296 E CA 0.735 57.039 56.400 -0.160 0.000 0.832 296 E CB 0.036 29.659 29.700 -0.128 0.000 0.756 296 E HN 0.402 nan 8.360 nan 0.000 0.491 297 R N -0.132 120.071 120.500 -0.495 0.000 2.115 297 R HA -0.043 4.367 4.340 0.116 0.000 0.230 297 R C 0.488 176.349 176.300 -0.732 0.000 1.111 297 R CA 1.155 56.798 56.100 -0.761 0.000 0.976 297 R CB -0.097 29.461 30.300 -1.237 0.000 0.870 297 R HN 0.235 nan 8.270 nan 0.000 0.445 298 F N -0.604 119.323 119.950 -0.038 0.000 2.923 298 F HA 0.196 4.792 4.527 0.115 0.000 0.314 298 F C 1.298 177.066 175.800 -0.054 0.000 1.196 298 F CA -0.670 57.309 58.000 -0.035 0.000 1.320 298 F CB 0.116 39.094 39.000 -0.036 0.000 0.953 298 F HN -0.283 nan 8.300 nan 0.000 0.505 299 V N -0.007 119.920 119.914 0.023 0.000 2.358 299 V HA -0.209 3.981 4.120 0.116 0.000 0.246 299 V C 1.845 177.945 176.094 0.010 0.000 1.047 299 V CA 2.129 64.432 62.300 0.004 0.000 1.035 299 V CB -0.188 31.620 31.823 -0.026 0.000 0.658 299 V HN 0.437 nan 8.190 nan 0.000 0.452 300 E N -0.592 119.619 120.200 0.017 0.000 2.330 300 E HA 0.134 4.553 4.350 0.116 0.000 0.200 300 E C 0.386 176.993 176.600 0.013 0.000 0.922 300 E CA 0.336 56.740 56.400 0.006 0.000 0.935 300 E CB 0.996 30.696 29.700 0.001 0.000 0.917 300 E HN 0.557 nan 8.360 nan 0.000 0.491 301 V N 0.546 120.505 119.914 0.075 0.000 2.815 301 V HA 0.337 4.526 4.120 0.116 0.000 0.314 301 V C -0.152 176.022 176.094 0.133 0.000 1.064 301 V CA -1.229 61.126 62.300 0.092 0.000 0.952 301 V CB 1.882 33.805 31.823 0.166 0.000 1.020 301 V HN 0.059 nan 8.190 nan 0.000 0.439 302 E N 1.916 122.127 120.200 0.018 0.000 2.354 302 E HA 0.089 4.508 4.350 0.116 0.000 0.269 302 E C -0.124 176.364 176.600 -0.188 0.000 1.036 302 E CA 0.030 56.376 56.400 -0.091 0.000 0.876 302 E CB 1.696 31.334 29.700 -0.103 0.000 1.009 302 E HN 0.846 nan 8.360 nan 0.000 0.416 303 D N 3.333 123.388 120.400 -0.576 0.000 2.113 303 D HA -0.088 4.622 4.640 0.116 0.000 0.206 303 D C 0.160 176.178 176.300 -0.470 0.000 0.979 303 D CA 1.133 54.552 54.000 -0.968 0.000 0.862 303 D CB 0.361 40.115 40.800 -1.742 0.000 1.013 303 D HN 0.562 nan 8.370 nan 0.000 0.455 304 R N 0.115 120.419 120.500 -0.328 0.000 2.803 304 R HA 0.681 5.091 4.340 0.116 0.000 0.276 304 R C -0.758 175.500 176.300 -0.071 0.000 0.978 304 R CA -0.934 55.076 56.100 -0.150 0.000 0.939 304 R CB 1.897 32.152 30.300 -0.075 0.000 1.179 304 R HN 0.311 nan 8.270 nan 0.000 0.472 305 I N 1.583 122.176 120.570 0.038 0.000 2.752 305 I HA 0.460 4.699 4.170 0.116 0.000 0.295 305 I C -1.592 174.666 176.117 0.236 0.000 1.219 305 I CA -1.174 60.201 61.300 0.124 0.000 1.030 305 I CB 2.319 40.422 38.000 0.171 0.000 1.259 305 I HN 0.660 nan 8.210 nan 0.000 0.423 306 I N 6.660 127.357 120.570 0.211 0.000 2.406 306 I HA 0.425 4.665 4.170 0.116 0.000 0.290 306 I C -1.485 174.769 176.117 0.227 0.000 0.999 306 I CA -0.393 60.966 61.300 0.098 0.000 1.124 306 I CB 1.450 39.489 38.000 0.065 0.000 1.289 306 I HN 0.604 nan 8.210 nan 0.000 0.441 307 W N 6.441 127.767 121.300 0.043 0.000 2.785 307 W HA 0.634 5.363 4.660 0.115 0.000 0.333 307 W C -1.301 175.241 176.519 0.039 0.000 1.062 307 W CA -0.766 56.596 57.345 0.028 0.000 1.233 307 W CB 0.795 30.245 29.460 -0.017 0.000 1.413 307 W HN 0.333 nan 8.180 nan 0.000 0.489 308 Q N 4.864 124.763 119.800 0.165 0.000 2.312 308 Q HA 0.586 4.995 4.340 0.116 0.000 0.263 308 Q C -1.317 174.758 176.000 0.125 0.000 0.995 308 Q CA -0.463 55.398 55.803 0.098 0.000 0.853 308 Q CB 1.816 30.588 28.738 0.057 0.000 1.300 308 Q HN 0.930 nan 8.270 nan 0.000 0.448 309 M N 2.648 122.322 119.600 0.123 0.000 2.572 309 M HA 0.568 5.117 4.480 0.116 0.000 0.299 309 M C -0.627 175.696 176.300 0.039 0.000 1.205 309 M CA -0.841 54.480 55.300 0.035 0.000 0.876 309 M CB 3.157 35.766 32.600 0.016 0.000 1.728 309 M HN 0.516 nan 8.290 nan 0.000 0.458 310 R N 0.862 121.280 120.500 -0.136 0.000 2.686 310 R HA 0.787 5.196 4.340 0.116 0.000 0.286 310 R C -1.977 174.174 176.300 -0.249 0.000 0.969 310 R CA -0.318 55.764 56.100 -0.030 0.000 0.898 310 R CB 1.656 31.935 30.300 -0.036 0.000 1.183 310 R HN 0.533 nan 8.270 nan 0.000 0.456 311 F N 1.215 121.133 119.950 -0.054 0.000 2.594 311 F HA 0.456 5.052 4.527 0.115 0.000 0.335 311 F C 1.408 177.178 175.800 -0.050 0.000 1.058 311 F CA -1.144 56.820 58.000 -0.060 0.000 0.981 311 F CB 1.117 40.078 39.000 -0.065 0.000 1.289 311 F HN 0.492 nan 8.300 nan 0.000 0.490 312 R N 0.576 121.152 120.500 0.127 0.000 2.120 312 R HA -0.120 4.289 4.340 0.116 0.000 0.234 312 R C 2.042 178.379 176.300 0.062 0.000 1.123 312 R CA 1.881 58.017 56.100 0.059 0.000 0.975 312 R CB -0.586 29.741 30.300 0.045 0.000 0.866 312 R HN 0.699 nan 8.270 nan 0.000 0.446 313 S N -1.943 113.807 115.700 0.083 0.000 2.447 313 S HA 0.080 4.619 4.470 0.116 0.000 0.233 313 S C 1.473 176.092 174.600 0.033 0.000 1.006 313 S CA 0.798 59.021 58.200 0.039 0.000 0.957 313 S CB 0.043 63.249 63.200 0.010 0.000 0.773 313 S HN 0.553 nan 8.310 nan 0.000 0.507 314 G N 0.349 109.186 108.800 0.061 0.000 2.184 314 G HA2 0.030 4.059 3.960 0.116 0.000 0.206 314 G HA3 0.030 4.059 3.960 0.116 0.000 0.206 314 G C 0.182 175.113 174.900 0.051 0.000 0.995 314 G CA -0.130 44.997 45.100 0.045 0.000 0.651 314 G HN 1.186 nan 8.290 nan 0.000 0.511 315 A N 0.140 122.996 122.820 0.061 0.000 2.407 315 A HA 0.783 5.173 4.320 0.116 0.000 0.248 315 A C 0.372 178.036 177.584 0.133 0.000 1.082 315 A CA 0.292 52.340 52.037 0.017 0.000 0.785 315 A CB 0.440 19.355 19.000 -0.142 0.000 1.020 315 A HN 0.881 nan 8.150 nan 0.000 0.489 316 L N 1.023 122.294 121.223 0.080 0.000 2.323 316 L HA 0.746 5.155 4.340 0.116 0.000 0.265 316 L C 0.168 177.105 176.870 0.112 0.000 1.012 316 L CA -0.569 54.354 54.840 0.138 0.000 0.820 316 L CB 2.423 44.529 42.059 0.079 0.000 1.334 316 L HN 0.896 nan 8.230 nan 0.000 0.427 317 S N -0.773 115.024 115.700 0.163 0.000 2.537 317 S HA 0.663 5.202 4.470 0.116 0.000 0.270 317 S C -1.314 173.342 174.600 0.094 0.000 1.142 317 S CA -0.891 57.366 58.200 0.096 0.000 0.870 317 S CB 1.695 64.957 63.200 0.103 0.000 1.112 317 S HN 0.813 nan 8.310 nan 0.000 0.466 318 H N -0.616 118.375 119.070 -0.132 0.000 2.759 318 H HA 0.890 5.516 4.556 0.116 0.000 0.354 318 H C -0.170 174.927 175.328 -0.385 0.000 1.074 318 H CA -0.799 55.107 56.048 -0.238 0.000 1.226 318 H CB 1.495 31.160 29.762 -0.162 0.000 1.648 318 H HN 1.031 nan 8.280 nan 0.000 0.529 319 G N 0.654 108.999 108.800 -0.759 0.000 2.684 319 G HA2 0.745 4.774 3.960 0.116 0.000 0.290 319 G HA3 0.745 4.774 3.960 0.116 0.000 0.290 319 G C -1.738 172.352 174.900 -1.351 0.000 1.425 319 G CA -0.603 43.911 45.100 -0.976 0.000 0.822 319 G HN 1.035 nan 8.290 nan 0.000 0.482 320 A N -0.530 121.741 122.820 -0.915 0.000 2.602 320 A HA 0.961 5.350 4.320 0.116 0.000 0.290 320 A C -0.348 177.190 177.584 -0.077 0.000 1.114 320 A CA 0.112 51.824 52.037 -0.541 0.000 0.683 320 A CB 1.479 20.341 19.000 -0.229 0.000 1.281 320 A HN 2.168 nan 8.150 nan 0.000 0.416 321 S N -0.362 115.425 115.700 0.145 0.000 2.569 321 S HA 0.884 5.423 4.470 0.116 0.000 0.280 321 S C -0.591 174.005 174.600 -0.006 0.000 1.111 321 S CA -0.245 58.032 58.200 0.129 0.000 0.887 321 S CB 1.619 64.939 63.200 0.200 0.000 1.095 321 S HN 2.007 nan 8.310 nan 0.000 0.476 322 S N 0.302 115.974 115.700 -0.047 0.000 2.536 322 S HA 0.620 5.159 4.470 0.116 0.000 0.271 322 S C -1.410 173.203 174.600 0.023 0.000 1.134 322 S CA -0.505 57.658 58.200 -0.062 0.000 0.897 322 S CB 1.007 64.206 63.200 -0.001 0.000 1.094 322 S HN 0.696 nan 8.310 nan 0.000 0.473 323 Y N 2.089 122.384 120.300 -0.007 0.000 2.467 323 Y HA 0.265 4.884 4.550 0.115 0.000 0.250 323 Y C 2.126 178.123 175.900 0.162 0.000 1.155 323 Y CA 0.283 58.440 58.100 0.095 0.000 1.249 323 Y CB 0.390 38.986 38.460 0.227 0.000 1.146 323 Y HN 0.741 nan 8.280 nan 0.000 0.524 324 S N -1.767 114.076 115.700 0.238 0.000 2.578 324 S HA 0.194 4.733 4.470 0.116 0.000 0.231 324 S C 0.564 175.239 174.600 0.125 0.000 0.994 324 S CA -0.024 58.301 58.200 0.208 0.000 0.956 324 S CB -0.361 62.953 63.200 0.191 0.000 0.870 324 S HN 0.180 nan 8.310 nan 0.000 0.494 325 T N -0.532 114.083 114.554 0.101 0.000 2.907 325 T HA 0.582 5.002 4.350 0.116 0.000 0.292 325 T C -0.174 174.559 174.700 0.055 0.000 1.043 325 T CA -0.606 61.533 62.100 0.065 0.000 1.003 325 T CB 1.252 70.147 68.868 0.045 0.000 1.084 325 T HN 0.052 nan 8.240 nan 0.000 0.483 326 T N 2.507 117.083 114.554 0.036 0.000 2.856 326 T HA 0.159 4.578 4.350 0.116 0.000 0.329 326 T C 0.521 175.226 174.700 0.009 0.000 1.094 326 T CA -0.169 61.944 62.100 0.022 0.000 1.112 326 T CB -0.179 68.697 68.868 0.013 0.000 1.009 326 T HN 0.845 nan 8.240 nan 0.000 0.550 327 T N 3.548 118.100 114.554 -0.004 0.000 2.591 327 T HA 0.082 4.502 4.350 0.116 0.000 0.245 327 T C 0.184 174.861 174.700 -0.039 0.000 1.031 327 T CA 0.536 62.618 62.100 -0.030 0.000 1.187 327 T CB -0.438 68.405 68.868 -0.042 0.000 1.014 327 T HN 0.672 nan 8.240 nan 0.000 0.488 328 T N 2.931 117.455 114.554 -0.050 0.000 3.109 328 T HA 0.472 4.891 4.350 0.116 0.000 0.311 328 T C -0.540 174.107 174.700 -0.087 0.000 1.011 328 T CA -0.699 61.367 62.100 -0.056 0.000 1.026 328 T CB 1.648 70.500 68.868 -0.027 0.000 1.047 328 T HN 0.441 nan 8.240 nan 0.000 0.448 329 S N 3.115 118.732 115.700 -0.137 0.000 2.461 329 S HA 0.564 5.103 4.470 0.116 0.000 0.216 329 S C -0.849 173.576 174.600 -0.292 0.000 1.201 329 S CA -0.739 57.320 58.200 -0.235 0.000 1.171 329 S CB 0.208 63.222 63.200 -0.309 0.000 1.169 329 S HN 0.700 nan 8.310 nan 0.000 0.456 330 R N 3.726 124.100 120.500 -0.210 0.000 2.538 330 R HA 0.618 5.027 4.340 0.116 0.000 0.292 330 R C -1.893 174.464 176.300 0.094 0.000 1.008 330 R CA -0.432 55.582 56.100 -0.144 0.000 0.896 330 R CB 0.713 30.979 30.300 -0.057 0.000 1.187 330 R HN 0.383 nan 8.270 nan 0.000 0.440 331 F N 0.955 120.875 119.950 -0.050 0.000 2.522 331 F HA 0.581 5.178 4.527 0.116 0.000 0.324 331 F C 0.182 175.939 175.800 -0.071 0.000 1.077 331 F CA -1.188 56.771 58.000 -0.067 0.000 0.944 331 F CB 2.320 41.292 39.000 -0.046 0.000 1.175 331 F HN 0.394 nan 8.300 nan 0.000 0.468 332 S N 1.605 117.363 115.700 0.097 0.000 2.619 332 S HA 0.747 5.286 4.470 0.116 0.000 0.280 332 S C -1.810 172.770 174.600 -0.034 0.000 1.150 332 S CA -0.440 57.771 58.200 0.018 0.000 0.978 332 S CB 1.074 64.265 63.200 -0.015 0.000 1.041 332 S HN 0.326 nan 8.310 nan 0.000 0.485 333 V N 5.798 125.696 119.914 -0.026 0.000 2.378 333 V HA 0.475 4.664 4.120 0.116 0.000 0.288 333 V C -0.428 175.639 176.094 -0.046 0.000 1.016 333 V CA -0.621 61.643 62.300 -0.060 0.000 0.840 333 V CB 1.451 33.235 31.823 -0.065 0.000 0.994 333 V HN 0.875 nan 8.190 nan 0.000 0.431 334 Q N 2.964 122.734 119.800 -0.050 0.000 2.340 334 Q HA 0.630 5.040 4.340 0.116 0.000 0.259 334 Q C 0.412 176.387 176.000 -0.042 0.000 0.964 334 Q CA -0.216 55.566 55.803 -0.035 0.000 0.900 334 Q CB 2.261 30.986 28.738 -0.021 0.000 1.228 334 Q HN 0.912 nan 8.270 nan 0.000 0.449 335 G N 1.070 109.849 108.800 -0.035 0.000 2.887 335 G HA2 0.247 4.277 3.960 0.116 0.000 0.277 335 G HA3 0.247 4.277 3.960 0.116 0.000 0.277 335 G C -0.227 174.657 174.900 -0.026 0.000 1.346 335 G CA -0.641 44.437 45.100 -0.037 0.000 1.058 335 G HN 0.719 nan 8.290 nan 0.000 0.535 336 D N -1.781 118.604 120.400 -0.025 0.000 2.342 336 D HA 0.137 4.847 4.640 0.116 0.000 0.221 336 D C 1.082 177.372 176.300 -0.017 0.000 1.101 336 D CA 0.214 54.203 54.000 -0.019 0.000 0.837 336 D CB 0.739 41.528 40.800 -0.018 0.000 0.938 336 D HN 0.402 nan 8.370 nan 0.000 0.508 337 K N -0.680 119.709 120.400 -0.019 0.000 2.443 337 K HA 0.540 4.930 4.320 0.116 0.000 0.200 337 K C 0.323 176.913 176.600 -0.016 0.000 1.278 337 K CA 0.396 56.672 56.287 -0.018 0.000 0.925 337 K CB 1.327 33.814 32.500 -0.022 0.000 1.225 337 K HN 0.125 nan 8.250 nan 0.000 0.514 338 A N 0.535 123.345 122.820 -0.016 0.000 2.581 338 A HA 0.657 5.047 4.320 0.116 0.000 0.290 338 A C -1.642 175.936 177.584 -0.011 0.000 1.119 338 A CA -0.591 51.440 52.037 -0.011 0.000 0.670 338 A CB 1.558 20.550 19.000 -0.014 0.000 1.280 338 A HN -0.113 nan 8.150 nan 0.000 0.425 339 V N 0.611 120.523 119.914 -0.004 0.000 2.588 339 V HA 0.589 4.779 4.120 0.116 0.000 0.304 339 V C -0.970 175.124 176.094 0.001 0.000 1.042 339 V CA -0.464 61.833 62.300 -0.005 0.000 0.877 339 V CB 1.466 33.289 31.823 -0.000 0.000 0.996 339 V HN 0.928 nan 8.190 nan 0.000 0.425 340 L N 5.600 126.823 121.223 -0.000 0.000 2.295 340 L HA 0.759 5.168 4.340 0.116 0.000 0.285 340 L C -0.982 175.900 176.870 0.019 0.000 1.035 340 L CA -0.230 54.616 54.840 0.010 0.000 0.806 340 L CB 1.414 43.481 42.059 0.013 0.000 1.214 340 L HN 0.640 nan 8.230 nan 0.000 0.426 341 L N 6.038 127.273 121.223 0.020 0.000 2.343 341 L HA 0.597 5.006 4.340 0.116 0.000 0.278 341 L C -1.077 175.802 176.870 0.015 0.000 0.996 341 L CA -0.243 54.608 54.840 0.019 0.000 0.831 341 L CB 1.423 43.486 42.059 0.007 0.000 1.232 341 L HN 0.692 nan 8.230 nan 0.000 0.413 342 M N 4.965 124.577 119.600 0.021 0.000 2.047 342 M HA 0.415 4.964 4.480 0.116 0.000 0.342 342 M C -1.163 175.074 176.300 -0.104 0.000 1.058 342 M CA -0.223 55.062 55.300 -0.026 0.000 0.991 342 M CB 1.018 33.625 32.600 0.012 0.000 1.474 342 M HN 0.493 nan 8.290 nan 0.000 0.419 343 D N 5.053 125.399 120.400 -0.090 0.000 2.419 343 D HA 0.357 5.066 4.640 0.116 0.000 0.219 343 D C -2.828 173.427 176.300 -0.075 0.000 1.349 343 D CA -1.097 52.842 54.000 -0.103 0.000 0.964 343 D CB 2.074 42.832 40.800 -0.069 0.000 1.463 343 D HN 0.132 nan 8.370 nan 0.000 0.573 344 P HA 0.286 nan 4.420 nan 0.000 0.269 344 P C -0.158 177.026 177.300 -0.194 0.000 1.209 344 P CA -0.139 62.877 63.100 -0.140 0.000 0.776 344 P CB 1.294 32.929 31.700 -0.107 0.000 0.876 345 A N 2.243 124.856 122.820 -0.345 0.000 1.942 345 A HA 0.066 4.455 4.320 0.116 0.000 0.209 345 A C 1.224 178.580 177.584 -0.380 0.000 1.214 345 A CA 1.531 53.273 52.037 -0.491 0.000 0.686 345 A CB -0.669 17.616 19.000 -1.192 0.000 0.871 345 A HN 0.540 nan 8.150 nan 0.000 0.460 346 T N -2.608 111.711 114.554 -0.393 0.000 3.487 346 T HA 0.499 4.919 4.350 0.116 0.000 0.287 346 T C 0.556 175.113 174.700 -0.239 0.000 1.004 346 T CA 0.303 62.265 62.100 -0.230 0.000 0.977 346 T CB -0.036 68.698 68.868 -0.223 0.000 1.180 346 T HN 0.490 nan 8.240 nan 0.000 0.490 347 G N 0.160 108.841 108.800 -0.199 0.000 2.606 347 G HA2 0.393 4.422 3.960 0.116 0.000 0.252 347 G HA3 0.393 4.422 3.960 0.116 0.000 0.252 347 G C 0.297 175.146 174.900 -0.085 0.000 1.206 347 G CA -0.510 44.469 45.100 -0.200 0.000 0.861 347 G HN 0.221 nan 8.290 nan 0.000 0.561 348 Y N -0.222 119.930 120.300 -0.247 0.000 2.242 348 Y HA 0.042 4.665 4.550 0.122 0.000 0.291 348 Y C 0.694 176.309 175.900 -0.476 0.000 1.137 348 Y CA 0.355 58.224 58.100 -0.385 0.000 1.181 348 Y CB -0.564 37.464 38.460 -0.720 0.000 0.989 348 Y HN 0.458 nan 8.280 nan 0.000 0.527 349 Y N -2.618 117.838 120.300 0.260 0.000 2.705 349 Y HA 0.445 5.061 4.550 0.111 0.000 0.332 349 Y C 0.673 176.614 175.900 0.069 0.000 1.157 349 Y CA -2.684 55.510 58.100 0.157 0.000 1.091 349 Y CB -0.012 38.540 38.460 0.154 0.000 1.301 349 Y HN -0.337 nan 8.280 nan 0.000 0.488 350 Q N 0.852 120.794 119.800 0.236 0.000 2.435 350 Q HA -0.213 4.196 4.340 0.116 0.000 0.312 350 Q C -0.988 175.043 176.000 0.051 0.000 1.333 350 Q CA 0.255 56.126 55.803 0.114 0.000 0.883 350 Q CB -1.215 27.583 28.738 0.101 0.000 1.170 350 Q HN 0.531 nan 8.270 nan 0.000 0.443 351 N N 0.255 118.977 118.700 0.038 0.000 2.444 351 N HA 0.414 5.224 4.740 0.116 0.000 0.255 351 N C -0.506 175.002 175.510 -0.004 0.000 1.255 351 N CA 0.016 53.062 53.050 -0.006 0.000 0.933 351 N CB 0.725 39.205 38.487 -0.011 0.000 1.143 351 N HN 0.310 nan 8.380 nan 0.000 0.453 352 L N 2.765 123.975 121.223 -0.021 0.000 2.562 352 L HA 0.480 4.889 4.340 0.116 0.000 0.266 352 L C -1.081 175.779 176.870 -0.016 0.000 0.949 352 L CA -0.535 54.297 54.840 -0.013 0.000 0.879 352 L CB 1.159 43.210 42.059 -0.013 0.000 1.278 352 L HN 0.569 nan 8.230 nan 0.000 0.404 353 I N 1.205 121.773 120.570 -0.003 0.000 2.693 353 I HA 0.844 5.083 4.170 0.116 0.000 0.303 353 I C -0.682 175.440 176.117 0.007 0.000 1.025 353 I CA -0.554 60.749 61.300 0.004 0.000 1.086 353 I CB 2.294 40.303 38.000 0.015 0.000 1.268 353 I HN 0.620 nan 8.210 nan 0.000 0.440 354 S N 3.367 119.074 115.700 0.010 0.000 2.572 354 S HA 0.585 5.125 4.470 0.116 0.000 0.274 354 S C -1.206 173.403 174.600 0.015 0.000 1.150 354 S CA -0.479 57.728 58.200 0.013 0.000 0.944 354 S CB 1.774 64.980 63.200 0.011 0.000 1.071 354 S HN 0.551 nan 8.310 nan 0.000 0.479 355 V N 5.593 125.517 119.914 0.016 0.000 2.350 355 V HA 0.467 4.656 4.120 0.116 0.000 0.276 355 V C -0.183 175.925 176.094 0.023 0.000 1.028 355 V CA -0.366 61.943 62.300 0.013 0.000 0.860 355 V CB 1.167 32.993 31.823 0.006 0.000 0.990 355 V HN 0.864 nan 8.190 nan 0.000 0.453 356 Q N 3.074 122.888 119.800 0.023 0.000 2.312 356 Q HA 0.767 5.176 4.340 0.116 0.000 0.263 356 Q C -0.298 175.724 176.000 0.038 0.000 0.995 356 Q CA -0.649 55.176 55.803 0.037 0.000 0.853 356 Q CB 2.578 31.332 28.738 0.028 0.000 1.300 356 Q HN 0.893 nan 8.270 nan 0.000 0.448 357 T N -1.802 112.793 114.554 0.070 0.000 2.883 357 T HA 0.515 4.935 4.350 0.116 0.000 0.301 357 T C -2.846 171.924 174.700 0.116 0.000 1.158 357 T CA -2.411 59.733 62.100 0.073 0.000 1.007 357 T CB 1.283 70.183 68.868 0.052 0.000 1.186 357 T HN 0.168 nan 8.240 nan 0.000 0.499 358 P HA 0.284 nan 4.420 nan 0.000 0.260 358 P C 1.162 178.520 177.300 0.097 0.000 1.185 358 P CA 1.576 64.719 63.100 0.072 0.000 0.763 358 P CB -0.132 31.600 31.700 0.053 0.000 0.776 359 G N 1.877 110.667 108.800 -0.018 0.000 2.179 359 G HA2 -0.211 3.818 3.960 0.116 0.000 0.260 359 G HA3 -0.211 3.818 3.960 0.116 0.000 0.260 359 G C -0.104 174.509 174.900 -0.478 0.000 0.977 359 G CA -0.105 44.866 45.100 -0.216 0.000 0.641 359 G HN 0.688 nan 8.290 nan 0.000 0.533 360 H N -0.633 118.436 119.070 -0.002 0.000 2.930 360 H HA 0.744 5.369 4.556 0.115 0.000 0.371 360 H C -0.079 175.248 175.328 -0.002 0.000 1.169 360 H CA 0.059 56.106 56.048 -0.001 0.000 1.157 360 H CB 2.181 31.942 29.762 -0.001 0.000 1.789 360 H HN 0.861 nan 8.280 nan 0.000 0.547 361 A N 2.577 125.467 122.820 0.117 0.000 2.679 361 A HA 0.339 4.728 4.320 0.116 0.000 0.288 361 A C -1.183 176.435 177.584 0.058 0.000 1.160 361 A CA -0.917 51.159 52.037 0.064 0.000 0.763 361 A CB 0.195 19.213 19.000 0.031 0.000 1.270 361 A HN 0.645 nan 8.150 nan 0.000 0.417 362 N N 2.532 121.264 118.700 0.052 0.000 2.500 362 N HA 0.251 5.060 4.740 0.116 0.000 0.236 362 N C -0.460 175.065 175.510 0.024 0.000 1.022 362 N CA 0.091 53.164 53.050 0.038 0.000 0.935 362 N CB 1.171 39.676 38.487 0.029 0.000 1.147 362 N HN 0.730 nan 8.380 nan 0.000 0.512 363 Q N 0.605 120.417 119.800 0.021 0.000 2.230 363 Q HA 0.530 4.940 4.340 0.116 0.000 0.248 363 Q C -0.439 175.569 176.000 0.014 0.000 0.915 363 Q CA -0.328 55.484 55.803 0.015 0.000 0.900 363 Q CB 1.413 30.158 28.738 0.011 0.000 1.229 363 Q HN 0.360 nan 8.270 nan 0.000 0.439 364 S N 2.759 118.466 115.700 0.011 0.000 2.548 364 S HA 0.810 5.350 4.470 0.116 0.000 0.286 364 S C -0.780 173.826 174.600 0.010 0.000 1.098 364 S CA -0.804 57.404 58.200 0.012 0.000 0.930 364 S CB 1.497 64.705 63.200 0.013 0.000 1.070 364 S HN 0.626 nan 8.310 nan 0.000 0.480 365 M N 0.425 120.031 119.600 0.011 0.000 2.895 365 M HA 0.524 5.074 4.480 0.116 0.000 0.271 365 M C -1.828 174.480 176.300 0.014 0.000 1.174 365 M CA -0.846 54.461 55.300 0.011 0.000 0.816 365 M CB 0.677 33.281 32.600 0.007 0.000 1.647 365 M HN 0.414 nan 8.290 nan 0.000 0.506 366 M N 1.973 121.584 119.600 0.018 0.000 2.249 366 M HA 0.322 4.872 4.480 0.116 0.000 0.340 366 M C -2.042 174.262 176.300 0.006 0.000 1.166 366 M CA -0.983 54.330 55.300 0.021 0.000 1.115 366 M CB -1.107 31.513 32.600 0.032 0.000 1.606 366 M HN 0.465 nan 8.290 nan 0.000 0.448 367 P HA -0.006 nan 4.420 nan 0.000 0.273 367 P C 0.547 177.817 177.300 -0.050 0.000 1.258 367 P CA -0.101 63.001 63.100 0.002 0.000 0.802 367 P CB 0.366 32.089 31.700 0.038 0.000 1.040 368 Q N -0.559 119.170 119.800 -0.118 0.000 2.352 368 Q HA 0.108 4.517 4.340 0.116 0.000 0.212 368 Q C 0.484 176.163 176.000 -0.535 0.000 0.888 368 Q CA 1.250 56.853 55.803 -0.333 0.000 0.934 368 Q CB 0.001 28.462 28.738 -0.461 0.000 1.093 368 Q HN 0.407 nan 8.270 nan 0.000 0.523 369 F N 1.101 121.067 119.950 0.027 0.000 2.784 369 F HA 0.382 4.977 4.527 0.113 0.000 0.316 369 F C 1.025 176.845 175.800 0.033 0.000 1.026 369 F CA -0.705 57.311 58.000 0.028 0.000 1.188 369 F CB 0.746 39.762 39.000 0.026 0.000 0.999 369 F HN -0.015 nan 8.300 nan 0.000 0.605 370 I N -1.748 118.936 120.570 0.190 0.000 2.863 370 I HA 0.591 4.830 4.170 0.116 0.000 0.311 370 I C -0.529 175.639 176.117 0.086 0.000 1.026 370 I CA -0.935 60.444 61.300 0.132 0.000 1.077 370 I CB 2.408 40.480 38.000 0.119 0.000 1.262 370 I HN -0.028 nan 8.210 nan 0.000 0.461 371 M N 4.549 124.195 119.600 0.077 0.000 2.067 371 M HA 0.340 4.890 4.480 0.116 0.000 0.214 371 M C -2.188 174.146 176.300 0.056 0.000 0.891 371 M CA -1.566 53.772 55.300 0.063 0.000 0.697 371 M CB 1.548 34.188 32.600 0.066 0.000 1.616 371 M HN 0.467 nan 8.290 nan 0.000 0.354 372 P HA 0.055 nan 4.420 nan 0.000 0.234 372 P C -0.175 177.146 177.300 0.035 0.000 1.167 372 P CA 0.578 63.702 63.100 0.040 0.000 0.763 372 P CB 0.246 31.968 31.700 0.036 0.000 0.835 373 A N -0.708 122.136 122.820 0.039 0.000 2.594 373 A HA 0.406 4.795 4.320 0.116 0.000 0.295 373 A C -0.994 176.616 177.584 0.044 0.000 1.071 373 A CA -0.743 51.316 52.037 0.037 0.000 0.685 373 A CB 0.579 19.598 19.000 0.032 0.000 1.285 373 A HN -0.025 nan 8.150 nan 0.000 0.405 374 N N 1.193 119.919 118.700 0.042 0.000 2.513 374 N HA 0.155 4.964 4.740 0.116 0.000 0.274 374 N C 0.148 175.689 175.510 0.053 0.000 1.189 374 N CA -0.543 52.536 53.050 0.049 0.000 0.975 374 N CB 0.539 39.049 38.487 0.038 0.000 1.157 374 N HN 0.869 nan 8.380 nan 0.000 0.465 375 N N 1.575 120.321 118.700 0.077 0.000 2.416 375 N HA -0.138 4.671 4.740 0.116 0.000 0.246 375 N C 0.851 176.367 175.510 0.011 0.000 1.260 375 N CA 0.019 53.118 53.050 0.081 0.000 0.897 375 N CB 0.676 39.279 38.487 0.194 0.000 1.110 375 N HN 0.709 nan 8.380 nan 0.000 0.439 376 Q N 0.490 120.223 119.800 -0.112 0.000 2.173 376 Q HA -0.227 4.183 4.340 0.116 0.000 0.208 376 Q C 1.139 177.009 176.000 -0.218 0.000 0.989 376 Q CA 1.603 57.291 55.803 -0.192 0.000 0.872 376 Q CB -0.557 27.973 28.738 -0.346 0.000 0.909 376 Q HN 0.643 nan 8.270 nan 0.000 0.420 377 F N 2.089 122.041 119.950 0.004 0.000 2.031 377 F HA -0.139 4.459 4.527 0.119 0.000 0.295 377 F C 2.793 178.490 175.800 -0.172 0.000 1.133 377 F CA 1.432 59.379 58.000 -0.089 0.000 1.188 377 F CB -0.901 38.015 39.000 -0.140 0.000 0.974 377 F HN -0.001 nan 8.300 nan 0.000 0.473 378 S N 0.298 116.032 115.700 0.056 0.000 2.359 378 S HA -0.210 4.329 4.470 0.116 0.000 0.224 378 S C 2.325 176.871 174.600 -0.090 0.000 1.035 378 S CA 1.128 59.294 58.200 -0.057 0.000 1.018 378 S CB -0.946 62.260 63.200 0.010 0.000 0.876 378 S HN 0.377 nan 8.310 nan 0.000 0.448 379 A N 1.111 123.896 122.820 -0.059 0.000 1.978 379 A HA -0.207 4.182 4.320 0.116 0.000 0.220 379 A C 2.117 179.551 177.584 -0.250 0.000 1.170 379 A CA 1.706 53.690 52.037 -0.089 0.000 0.636 379 A CB -0.611 18.386 19.000 -0.004 0.000 0.810 379 A HN 0.576 nan 8.150 nan 0.000 0.448 380 Q N -0.444 119.192 119.800 -0.274 0.000 2.049 380 Q HA -0.086 4.324 4.340 0.116 0.000 0.198 380 Q C 2.024 177.797 176.000 -0.379 0.000 0.971 380 Q CA 1.252 56.774 55.803 -0.469 0.000 0.833 380 Q CB -0.194 28.434 28.738 -0.184 0.000 0.896 380 Q HN 0.693 nan 8.270 nan 0.000 0.434 381 L N 0.843 121.874 121.223 -0.320 0.000 1.970 381 L HA -0.232 4.178 4.340 0.116 0.000 0.212 381 L C 2.106 178.893 176.870 -0.139 0.000 1.071 381 L CA 1.425 56.064 54.840 -0.335 0.000 0.751 381 L CB -0.575 41.177 42.059 -0.513 0.000 0.889 381 L HN 0.204 nan 8.230 nan 0.000 0.432 382 D N -1.322 119.000 120.400 -0.130 0.000 2.221 382 D HA -0.215 4.495 4.640 0.116 0.000 0.204 382 D C 2.036 178.192 176.300 -0.239 0.000 0.982 382 D CA 0.958 54.881 54.000 -0.128 0.000 0.857 382 D CB -0.324 40.399 40.800 -0.129 0.000 0.934 382 D HN 0.363 nan 8.370 nan 0.000 0.475 383 H N 0.536 119.394 119.070 -0.353 0.000 2.387 383 H HA -0.064 4.560 4.556 0.114 0.000 0.299 383 H C 2.220 177.349 175.328 -0.331 0.000 1.099 383 H CA 0.830 56.651 56.048 -0.379 0.000 1.315 383 H CB -0.201 29.180 29.762 -0.635 0.000 1.380 383 H HN 0.179 nan 8.280 nan 0.000 0.513 384 L N 0.132 121.173 121.223 -0.304 0.000 2.044 384 L HA -0.090 4.320 4.340 0.116 0.000 0.205 384 L C 2.870 179.326 176.870 -0.690 0.000 1.075 384 L CA 1.167 55.792 54.840 -0.359 0.000 0.747 384 L CB -0.619 41.335 42.059 -0.175 0.000 0.903 384 L HN 0.301 nan 8.230 nan 0.000 0.435 385 A N 0.794 123.069 122.820 -0.909 0.000 1.892 385 A HA -0.277 4.112 4.320 0.116 0.000 0.218 385 A C 1.942 179.171 177.584 -0.592 0.000 1.188 385 A CA 2.157 53.385 52.037 -1.348 0.000 0.631 385 A CB -0.683 17.920 19.000 -0.662 0.000 0.822 385 A HN 0.734 nan 8.150 nan 0.000 0.447 386 E N -0.549 119.410 120.200 -0.401 0.000 2.481 386 E HA 0.308 4.727 4.350 0.116 0.000 0.195 386 E C 1.612 178.042 176.600 -0.285 0.000 1.047 386 E CA 0.564 56.805 56.400 -0.265 0.000 0.867 386 E CB -0.163 29.356 29.700 -0.302 0.000 0.858 386 E HN 0.509 nan 8.360 nan 0.000 0.513 387 A N 1.238 123.826 122.820 -0.387 0.000 2.021 387 A HA 0.066 4.456 4.320 0.116 0.000 0.216 387 A C 2.262 179.716 177.584 -0.218 0.000 1.163 387 A CA 0.420 52.263 52.037 -0.325 0.000 0.676 387 A CB -0.114 18.657 19.000 -0.382 0.000 0.818 387 A HN 0.159 nan 8.150 nan 0.000 0.453 388 V N 0.144 119.909 119.914 -0.248 0.000 2.331 388 V HA -0.147 4.042 4.120 0.116 0.000 0.242 388 V C 2.337 178.409 176.094 -0.037 0.000 1.034 388 V CA 1.562 63.775 62.300 -0.146 0.000 1.027 388 V CB -0.679 31.059 31.823 -0.142 0.000 0.667 388 V HN 0.543 nan 8.190 nan 0.000 0.457 389 I N 1.104 121.659 120.570 -0.024 0.000 2.236 389 I HA -0.296 3.943 4.170 0.116 0.000 0.249 389 I C 1.522 177.643 176.117 0.007 0.000 1.102 389 I CA 1.986 63.303 61.300 0.028 0.000 1.365 389 I CB -0.445 37.590 38.000 0.059 0.000 1.051 389 I HN 0.391 nan 8.210 nan 0.000 0.420 390 N N 0.450 119.133 118.700 -0.029 0.000 2.230 390 N HA 0.074 4.883 4.740 0.116 0.000 0.202 390 N C -0.555 174.940 175.510 -0.024 0.000 1.119 390 N CA -0.028 53.008 53.050 -0.024 0.000 0.851 390 N CB 0.131 38.594 38.487 -0.039 0.000 0.990 390 N HN 0.132 nan 8.380 nan 0.000 0.497 391 N N 0.578 119.264 118.700 -0.023 0.000 2.696 391 N HA -0.195 4.615 4.740 0.116 0.000 0.256 391 N C -0.880 174.617 175.510 -0.022 0.000 1.031 391 N CA 1.051 54.094 53.050 -0.012 0.000 0.730 391 N CB -0.685 37.806 38.487 0.006 0.000 0.894 391 N HN 0.249 nan 8.380 nan 0.000 0.544 392 K N 0.578 120.950 120.400 -0.047 0.000 2.375 392 K HA 0.532 4.922 4.320 0.116 0.000 0.249 392 K C -2.208 174.367 176.600 -0.042 0.000 0.942 392 K CA -1.639 54.621 56.287 -0.044 0.000 0.806 392 K CB 1.827 34.290 32.500 -0.062 0.000 1.227 392 K HN -0.096 nan 8.250 nan 0.000 0.430 393 P HA 0.023 nan 4.420 nan 0.000 0.269 393 P C -0.527 176.798 177.300 0.041 0.000 1.215 393 P CA -0.406 62.705 63.100 0.019 0.000 0.780 393 P CB 0.805 32.520 31.700 0.026 0.000 0.898 394 V N 3.326 123.296 119.914 0.093 0.000 2.567 394 V HA 0.155 4.344 4.120 0.116 0.000 0.289 394 V C 2.211 178.482 176.094 0.295 0.000 1.049 394 V CA -0.308 62.128 62.300 0.227 0.000 0.969 394 V CB 0.912 32.856 31.823 0.202 0.000 0.995 394 V HN 0.591 nan 8.190 nan 0.000 0.471 395 R N 2.933 123.708 120.500 0.457 0.000 2.120 395 R HA -0.013 4.396 4.340 0.116 0.000 0.234 395 R C 0.652 177.091 176.300 0.233 0.000 1.123 395 R CA 1.506 57.750 56.100 0.241 0.000 0.975 395 R CB 0.113 30.492 30.300 0.132 0.000 0.866 395 R HN 0.671 nan 8.270 nan 0.000 0.446 396 S N 2.501 118.396 115.700 0.325 0.000 2.217 396 S HA 0.318 4.858 4.470 0.116 0.000 0.168 396 S C -2.511 172.252 174.600 0.271 0.000 1.526 396 S CA -1.282 57.106 58.200 0.313 0.000 1.150 396 S CB 1.533 64.949 63.200 0.359 0.000 1.158 396 S HN 0.253 nan 8.310 nan 0.000 0.473 397 P HA 0.217 nan 4.420 nan 0.000 0.276 397 P C 1.126 178.547 177.300 0.201 0.000 1.261 397 P CA -0.290 62.926 63.100 0.194 0.000 0.800 397 P CB 0.666 32.458 31.700 0.154 0.000 1.066 398 G N 0.993 109.901 108.800 0.181 0.000 2.479 398 G HA2 -0.226 3.803 3.960 0.116 0.000 0.220 398 G HA3 -0.226 3.803 3.960 0.116 0.000 0.220 398 G C 1.159 176.151 174.900 0.154 0.000 1.115 398 G CA 0.398 45.600 45.100 0.170 0.000 0.757 398 G HN 0.563 nan 8.290 nan 0.000 0.560 399 E N 1.013 121.311 120.200 0.163 0.000 2.208 399 E HA -0.100 4.320 4.350 0.116 0.000 0.193 399 E C 2.081 178.820 176.600 0.233 0.000 0.988 399 E CA 1.248 57.766 56.400 0.196 0.000 0.828 399 E CB -0.184 29.648 29.700 0.220 0.000 0.763 399 E HN 0.568 nan 8.360 nan 0.000 0.478 400 E N 1.545 121.883 120.200 0.230 0.000 2.076 400 E HA -0.044 4.376 4.350 0.116 0.000 0.190 400 E C 2.159 178.833 176.600 0.123 0.000 0.979 400 E CA 1.409 57.922 56.400 0.188 0.000 0.807 400 E CB -0.626 29.186 29.700 0.187 0.000 0.761 400 E HN 0.223 nan 8.360 nan 0.000 0.454 401 G N 0.551 109.488 108.800 0.229 0.000 2.422 401 G HA2 -0.236 3.794 3.960 0.116 0.000 0.218 401 G HA3 -0.236 3.794 3.960 0.116 0.000 0.218 401 G C 1.633 176.608 174.900 0.125 0.000 1.140 401 G CA 0.805 46.071 45.100 0.277 0.000 0.775 401 G HN 0.344 nan 8.290 nan 0.000 0.545 402 M N -0.162 119.481 119.600 0.072 0.000 2.254 402 M HA -0.018 4.531 4.480 0.116 0.000 0.265 402 M C 2.570 178.825 176.300 -0.076 0.000 1.066 402 M CA 1.652 56.956 55.300 0.006 0.000 1.123 402 M CB 0.038 32.644 32.600 0.010 0.000 1.388 402 M HN 0.308 nan 8.290 nan 0.000 0.425 403 Q N 0.860 120.567 119.800 -0.155 0.000 2.124 403 Q HA -0.203 4.207 4.340 0.116 0.000 0.202 403 Q C 1.319 177.251 176.000 -0.115 0.000 0.977 403 Q CA 2.200 57.829 55.803 -0.289 0.000 0.850 403 Q CB -0.292 27.966 28.738 -0.799 0.000 0.901 403 Q HN 0.497 nan 8.270 nan 0.000 0.429 404 D N -0.945 119.417 120.400 -0.064 0.000 2.144 404 D HA -0.104 4.606 4.640 0.116 0.000 0.200 404 D C 1.867 178.134 176.300 -0.055 0.000 0.978 404 D CA 1.217 55.193 54.000 -0.039 0.000 0.833 404 D CB -0.001 40.819 40.800 0.034 0.000 0.961 404 D HN 0.177 nan 8.370 nan 0.000 0.470 405 V N 1.363 121.257 119.914 -0.033 0.000 2.287 405 V HA -0.250 3.939 4.120 0.116 0.000 0.248 405 V C 2.507 178.564 176.094 -0.061 0.000 1.053 405 V CA 1.586 63.861 62.300 -0.042 0.000 1.027 405 V CB -0.356 31.457 31.823 -0.016 0.000 0.646 405 V HN 0.147 nan 8.190 nan 0.000 0.447 406 R N -0.310 120.146 120.500 -0.074 0.000 2.070 406 R HA -0.114 4.295 4.340 0.116 0.000 0.233 406 R C 2.345 178.695 176.300 0.083 0.000 1.137 406 R CA 1.561 57.604 56.100 -0.095 0.000 0.945 406 R CB -0.584 29.515 30.300 -0.335 0.000 0.845 406 R HN 0.397 nan 8.270 nan 0.000 0.430 407 L N 0.633 121.948 121.223 0.154 0.000 2.079 407 L HA -0.212 4.198 4.340 0.116 0.000 0.210 407 L C 2.452 179.253 176.870 -0.115 0.000 1.081 407 L CA 1.278 56.168 54.840 0.083 0.000 0.752 407 L CB -0.415 41.630 42.059 -0.023 0.000 0.896 407 L HN 0.234 nan 8.230 nan 0.000 0.433 408 I N -0.952 119.497 120.570 -0.202 0.000 2.315 408 I HA -0.244 3.996 4.170 0.116 0.000 0.248 408 I C 2.635 178.520 176.117 -0.387 0.000 1.117 408 I CA 0.889 61.943 61.300 -0.410 0.000 1.404 408 I CB -0.269 37.491 38.000 -0.400 0.000 1.071 408 I HN 0.361 nan 8.210 nan 0.000 0.419 409 Q N 0.639 120.359 119.800 -0.134 0.000 2.119 409 Q HA -0.099 4.311 4.340 0.116 0.000 0.201 409 Q C 2.455 178.479 176.000 0.039 0.000 0.972 409 Q CA 1.684 57.496 55.803 0.014 0.000 0.847 409 Q CB -0.412 28.345 28.738 0.033 0.000 0.903 409 Q HN 0.534 nan 8.270 nan 0.000 0.433 410 A N 0.831 123.676 122.820 0.042 0.000 1.933 410 A HA -0.129 4.260 4.320 0.116 0.000 0.218 410 A C 2.166 179.762 177.584 0.020 0.000 1.175 410 A CA 0.964 53.052 52.037 0.084 0.000 0.628 410 A CB -0.588 18.517 19.000 0.175 0.000 0.814 410 A HN 0.294 nan 8.150 nan 0.000 0.444 411 I N -1.862 118.659 120.570 -0.083 0.000 2.202 411 I HA -0.243 3.996 4.170 0.116 0.000 0.242 411 I C 2.324 178.442 176.117 0.002 0.000 1.091 411 I CA 1.245 62.480 61.300 -0.108 0.000 1.368 411 I CB -0.438 37.369 38.000 -0.323 0.000 1.058 411 I HN 0.337 nan 8.210 nan 0.000 0.410 412 Y N 1.013 121.296 120.300 -0.027 0.000 2.207 412 Y HA -0.276 4.343 4.550 0.115 0.000 0.287 412 Y C 2.607 178.512 175.900 0.009 0.000 1.156 412 Y CA 1.415 59.506 58.100 -0.015 0.000 1.182 412 Y CB -0.835 37.610 38.460 -0.025 0.000 0.979 412 Y HN 0.298 nan 8.280 nan 0.000 0.521 413 E N -0.103 120.204 120.200 0.179 0.000 2.110 413 E HA -0.194 4.225 4.350 0.116 0.000 0.193 413 E C 2.311 178.971 176.600 0.100 0.000 0.988 413 E CA 1.075 57.544 56.400 0.116 0.000 0.804 413 E CB -0.143 29.614 29.700 0.094 0.000 0.745 413 E HN 0.361 nan 8.360 nan 0.000 0.458 414 A N 1.163 124.041 122.820 0.097 0.000 1.898 414 A HA -0.027 4.363 4.320 0.116 0.000 0.216 414 A C 2.382 180.038 177.584 0.119 0.000 1.181 414 A CA 1.639 53.731 52.037 0.092 0.000 0.620 414 A CB -0.668 18.381 19.000 0.081 0.000 0.819 414 A HN 0.413 nan 8.150 nan 0.000 0.442 415 A N -0.584 122.322 122.820 0.143 0.000 2.014 415 A HA -0.082 4.308 4.320 0.116 0.000 0.218 415 A C 2.219 179.882 177.584 0.131 0.000 1.163 415 A CA 1.512 53.646 52.037 0.161 0.000 0.652 415 A CB -0.407 18.688 19.000 0.158 0.000 0.808 415 A HN 0.552 nan 8.150 nan 0.000 0.449 416 R N -0.289 120.275 120.500 0.106 0.000 2.062 416 R HA -0.103 4.307 4.340 0.116 0.000 0.226 416 R C 2.301 178.647 176.300 0.076 0.000 1.125 416 R CA 2.064 58.209 56.100 0.075 0.000 0.966 416 R CB -0.363 29.972 30.300 0.058 0.000 0.861 416 R HN 0.612 nan 8.270 nan 0.000 0.433 417 T N -3.681 110.919 114.554 0.077 0.000 3.009 417 T HA 0.161 4.580 4.350 0.116 0.000 0.258 417 T C 1.350 176.092 174.700 0.071 0.000 1.063 417 T CA 0.665 62.804 62.100 0.065 0.000 1.139 417 T CB 0.262 69.163 68.868 0.056 0.000 0.890 417 T HN 0.429 nan 8.240 nan 0.000 0.471 418 G N 1.601 110.454 108.800 0.088 0.000 2.137 418 G HA2 -0.214 3.815 3.960 0.116 0.000 0.237 418 G HA3 -0.214 3.815 3.960 0.116 0.000 0.237 418 G C -0.010 174.925 174.900 0.058 0.000 1.002 418 G CA 0.027 45.179 45.100 0.087 0.000 0.702 418 G HN 0.774 nan 8.290 nan 0.000 0.515 419 R N -0.568 119.965 120.500 0.055 0.000 2.888 419 R HA 0.641 5.051 4.340 0.116 0.000 0.266 419 R C -2.891 173.431 176.300 0.036 0.000 1.020 419 R CA -2.145 53.977 56.100 0.038 0.000 0.963 419 R CB 1.312 31.632 30.300 0.032 0.000 1.197 419 R HN 0.034 nan 8.270 nan 0.000 0.481 420 P HA 0.105 nan 4.420 nan 0.000 0.275 420 P C -1.054 176.253 177.300 0.011 0.000 1.227 420 P CA -0.274 62.832 63.100 0.011 0.000 0.781 420 P CB 0.748 32.446 31.700 -0.003 0.000 0.906 421 V N 3.532 123.447 119.914 0.003 0.000 2.378 421 V HA 0.248 4.438 4.120 0.116 0.000 0.288 421 V C 0.353 176.427 176.094 -0.034 0.000 1.016 421 V CA -0.722 61.584 62.300 0.010 0.000 0.840 421 V CB 1.090 32.934 31.823 0.035 0.000 0.994 421 V HN 0.497 nan 8.190 nan 0.000 0.431 422 N N 2.809 121.495 118.700 -0.023 0.000 2.475 422 N HA 0.147 4.956 4.740 0.116 0.000 0.267 422 N C 0.880 176.305 175.510 -0.142 0.000 1.169 422 N CA 0.528 53.532 53.050 -0.075 0.000 0.947 422 N CB 0.947 39.419 38.487 -0.025 0.000 1.061 422 N HN 0.839 nan 8.380 nan 0.000 0.466 423 T N -1.059 113.255 114.554 -0.401 0.000 3.145 423 T HA 0.098 4.518 4.350 0.116 0.000 0.281 423 T C 0.151 174.163 174.700 -1.146 0.000 1.003 423 T CA -0.527 60.939 62.100 -1.057 0.000 0.901 423 T CB -0.038 68.159 68.868 -1.117 0.000 1.112 423 T HN 0.326 nan 8.240 nan 0.000 0.535 424 D N 2.505 122.605 120.400 -0.500 0.000 2.600 424 D HA 0.123 4.833 4.640 0.116 0.000 0.226 424 D C -0.255 175.979 176.300 -0.109 0.000 1.119 424 D CA -0.712 53.100 54.000 -0.313 0.000 1.051 424 D CB -0.432 40.276 40.800 -0.153 0.000 1.106 424 D HN 0.739 nan 8.370 nan 0.000 0.491 425 W N 1.322 122.637 121.300 0.024 0.000 2.937 425 W HA 0.485 5.214 4.660 0.115 0.000 0.435 425 W C 1.075 177.633 176.519 0.065 0.000 0.912 425 W CA -1.304 56.063 57.345 0.037 0.000 2.209 425 W CB -0.834 28.644 29.460 0.030 0.000 1.144 425 W HN 0.221 nan 8.180 nan 0.000 0.762 426 G N 0.945 109.884 108.800 0.233 0.000 2.296 426 G HA2 -0.423 3.606 3.960 0.116 0.000 0.282 426 G HA3 -0.423 3.606 3.960 0.116 0.000 0.282 426 G C 0.062 175.111 174.900 0.250 0.000 1.014 426 G CA 0.512 45.727 45.100 0.191 0.000 0.812 426 G HN 0.644 nan 8.290 nan 0.000 0.508 427 Y N -0.418 120.038 120.300 0.260 0.000 2.550 427 Y HA 0.438 5.057 4.550 0.115 0.000 0.343 427 Y C 0.290 176.264 175.900 0.122 0.000 1.245 427 Y CA 0.128 58.365 58.100 0.229 0.000 1.462 427 Y CB 1.210 39.866 38.460 0.327 0.000 1.340 427 Y HN 0.464 nan 8.280 nan 0.000 0.604 428 V N 7.479 126.868 119.914 -0.875 0.000 2.569 428 V HA 0.410 4.600 4.120 0.116 0.000 0.301 428 V C -1.169 174.351 176.094 -0.955 0.000 1.044 428 V CA -1.040 60.865 62.300 -0.658 0.000 0.874 428 V CB 1.413 33.058 31.823 -0.297 0.000 1.002 428 V HN 0.806 nan 8.190 nan 0.000 0.424 429 R N 4.507 124.603 120.500 -0.673 0.000 2.387 429 R HA 0.279 4.688 4.340 0.116 0.000 0.321 429 R C -0.002 176.078 176.300 -0.366 0.000 1.174 429 R CA 0.106 55.888 56.100 -0.530 0.000 1.002 429 R CB -0.092 29.711 30.300 -0.828 0.000 1.028 429 R HN 0.767 nan 8.270 nan 0.000 0.482 430 Q N 2.567 122.214 119.800 -0.255 0.000 2.262 430 Q HA 0.288 4.697 4.340 0.116 0.000 0.272 430 Q C 0.906 176.837 176.000 -0.116 0.000 1.076 430 Q CA 1.635 57.348 55.803 -0.150 0.000 0.905 430 Q CB 0.711 29.397 28.738 -0.085 0.000 1.182 430 Q HN 0.840 nan 8.270 nan 0.000 0.390 431 G N 2.522 111.258 108.800 -0.106 0.000 2.132 431 G HA2 -0.036 3.994 3.960 0.116 0.000 0.234 431 G HA3 -0.036 3.994 3.960 0.116 0.000 0.234 431 G C 0.435 175.272 174.900 -0.105 0.000 0.989 431 G CA 0.018 45.074 45.100 -0.074 0.000 0.676 431 G HN 1.381 nan 8.290 nan 0.000 0.522 432 G N -1.817 106.877 108.800 -0.177 0.000 2.880 432 G HA2 0.085 4.114 3.960 0.116 0.000 0.617 432 G HA3 0.085 4.114 3.960 0.116 0.000 0.617 432 G C 0.052 174.792 174.900 -0.267 0.000 1.493 432 G CA 0.054 45.039 45.100 -0.191 0.000 0.916 432 G HN 1.246 nan 8.290 nan 0.000 0.553 433 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 433 Y HA 0.000 4.619 4.550 0.115 0.000 0.201 433 Y CA 0.000 58.015 58.100 -0.142 0.000 1.940 433 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758