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 2aes_1_C DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.862 176.870 -0.014 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 128 P HA 0.431 nan 4.420 nan 0.000 0.276 128 P C -0.657 176.637 177.300 -0.011 0.000 1.261 128 P CA -0.508 62.587 63.100 -0.010 0.000 0.800 128 P CB 1.088 32.785 31.700 -0.005 0.000 1.066 129 A N 0.701 123.513 122.820 -0.013 0.000 2.407 129 A HA 0.255 4.575 4.320 0.000 0.000 0.248 129 A C 0.639 178.219 177.584 -0.008 0.000 1.082 129 A CA -0.479 51.547 52.037 -0.018 0.000 0.785 129 A CB -0.439 18.546 19.000 -0.026 0.000 1.020 129 A HN 0.695 nan 8.150 nan 0.000 0.489 130 c N 2.298 120.896 118.600 -0.003 0.000 2.700 130 c HA 0.346 4.917 4.570 0.000 0.000 0.397 130 c C -1.644 172.453 174.090 0.013 0.000 1.301 130 c CA -0.386 55.953 56.329 0.015 0.000 2.219 130 c CB -0.554 41.979 42.510 0.038 0.000 2.699 130 c HN 0.718 nan 8.230 nan 0.000 0.669 131 P HA 0.055 nan 4.420 nan 0.000 0.268 131 P C 0.709 178.024 177.300 0.025 0.000 1.208 131 P CA 0.181 63.292 63.100 0.018 0.000 0.777 131 P CB 0.359 32.071 31.700 0.020 0.000 0.875 132 E N 1.331 121.543 120.200 0.019 0.000 2.070 132 E HA -0.233 4.117 4.350 0.000 0.000 0.197 132 E C 0.291 176.922 176.600 0.051 0.000 1.004 132 E CA 1.206 57.623 56.400 0.029 0.000 0.805 132 E CB 0.196 29.909 29.700 0.022 0.000 0.744 132 E HN 0.535 nan 8.360 nan 0.000 0.451 133 E N 0.183 120.401 120.200 0.030 0.000 2.183 133 E HA 0.191 4.541 4.350 0.000 0.000 0.271 133 E C -1.336 175.271 176.600 0.011 0.000 0.919 133 E CA -0.541 55.869 56.400 0.017 0.000 0.781 133 E CB 1.656 31.349 29.700 -0.012 0.000 1.140 133 E HN 0.045 nan 8.360 nan 0.000 0.402 134 S N 4.082 119.788 115.700 0.011 0.000 2.549 134 S HA 0.131 4.601 4.470 0.000 0.000 0.286 134 S C -1.532 173.064 174.600 -0.005 0.000 1.314 134 S CA -1.039 57.171 58.200 0.016 0.000 1.062 134 S CB 0.730 63.945 63.200 0.024 0.000 0.865 134 S HN 0.527 nan 8.310 nan 0.000 0.498 135 P HA 0.162 nan 4.420 nan 0.000 0.261 135 P C 0.555 177.863 177.300 0.012 0.000 1.268 135 P CA 0.212 63.316 63.100 0.006 0.000 0.833 135 P CB 0.039 31.746 31.700 0.012 0.000 1.231 136 L N -0.980 120.252 121.223 0.015 0.000 2.592 136 L HA 0.201 4.541 4.340 0.000 0.000 0.227 136 L C 1.097 177.979 176.870 0.021 0.000 1.127 136 L CA -0.200 54.651 54.840 0.018 0.000 0.884 136 L CB -0.428 41.643 42.059 0.021 0.000 1.065 136 L HN -0.126 nan 8.230 nan 0.000 0.457 137 L N 0.813 122.052 121.223 0.026 0.000 2.456 137 L HA 0.040 4.381 4.340 0.000 0.000 0.272 137 L C 1.388 178.328 176.870 0.116 0.000 1.189 137 L CA -0.188 54.695 54.840 0.071 0.000 0.846 137 L CB 1.024 43.116 42.059 0.055 0.000 1.111 137 L HN 0.012 nan 8.230 nan 0.000 0.475 138 V N -0.802 119.170 119.914 0.097 0.000 3.661 138 V HA 0.523 4.643 4.120 0.000 0.000 0.271 138 V C 0.938 177.040 176.094 0.013 0.000 1.315 138 V CA 0.523 62.855 62.300 0.052 0.000 1.072 138 V CB -0.273 31.552 31.823 0.004 0.000 0.830 138 V HN 1.130 nan 8.190 nan 0.000 0.443 139 G N 1.486 110.284 108.800 -0.003 0.000 2.496 139 G HA2 -0.184 3.776 3.960 0.000 0.000 0.243 139 G HA3 -0.184 3.776 3.960 0.000 0.000 0.243 139 G C -2.495 172.295 174.900 -0.183 0.000 1.176 139 G CA -0.125 44.797 45.100 -0.296 0.000 0.940 139 G HN 0.658 nan 8.290 nan 0.000 0.573 140 P HA 0.357 nan 4.420 nan 0.000 0.265 140 P C -0.313 176.927 177.300 -0.101 0.000 1.193 140 P CA 0.705 63.727 63.100 -0.129 0.000 0.765 140 P CB 0.508 32.136 31.700 -0.121 0.000 0.823 141 M N 1.962 121.500 119.600 -0.103 0.000 2.690 141 M HA 0.415 4.895 4.480 0.000 0.000 0.302 141 M C -0.132 176.100 176.300 -0.113 0.000 1.234 141 M CA -1.080 54.163 55.300 -0.095 0.000 0.853 141 M CB 1.967 34.507 32.600 -0.100 0.000 1.748 141 M HN 0.092 nan 8.290 nan 0.000 0.469 142 L N 3.136 124.306 121.223 -0.088 0.000 2.260 142 L HA 0.432 4.772 4.340 0.000 0.000 0.289 142 L C -0.928 175.843 176.870 -0.164 0.000 1.057 142 L CA -0.513 54.266 54.840 -0.102 0.000 0.811 142 L CB 0.315 42.346 42.059 -0.046 0.000 1.184 142 L HN 0.436 nan 8.230 nan 0.000 0.429 143 I N 3.598 123.978 120.570 -0.317 0.000 2.362 143 I HA 0.391 4.561 4.170 0.000 0.000 0.289 143 I C -0.092 175.641 176.117 -0.640 0.000 0.994 143 I CA -0.432 60.477 61.300 -0.651 0.000 1.158 143 I CB 1.513 39.041 38.000 -0.786 0.000 1.315 143 I HN 0.662 nan 8.210 nan 0.000 0.451 144 E N 5.657 125.540 120.200 -0.528 0.000 2.293 144 E HA 0.468 4.818 4.350 0.000 0.000 0.270 144 E C -1.084 175.216 176.600 -0.500 0.000 0.879 144 E CA -0.452 55.680 56.400 -0.446 0.000 0.756 144 E CB 2.312 31.945 29.700 -0.110 0.000 1.208 144 E HN 0.388 nan 8.360 nan 0.000 0.428 145 F N 1.574 121.414 119.950 -0.183 0.000 2.881 145 F HA 0.184 4.711 4.527 0.000 0.000 0.343 145 F C 0.811 176.489 175.800 -0.204 0.000 1.233 145 F CA -0.525 57.172 58.000 -0.505 0.000 1.262 145 F CB 0.159 38.782 39.000 -0.629 0.000 0.980 145 F HN 0.398 nan 8.300 nan 0.000 0.506 146 N N -0.021 118.731 118.700 0.088 0.000 2.171 146 N HA 0.083 4.823 4.740 0.000 0.000 0.212 146 N C 0.137 175.729 175.510 0.137 0.000 1.184 146 N CA -0.182 52.935 53.050 0.113 0.000 0.888 146 N CB 0.377 38.897 38.487 0.055 0.000 1.038 146 N HN 0.062 nan 8.380 nan 0.000 0.517 147 M N -0.507 119.206 119.600 0.188 0.000 2.598 147 M HA 0.689 5.169 4.480 0.000 0.000 0.317 147 M C -3.039 173.337 176.300 0.127 0.000 1.179 147 M CA -2.106 53.265 55.300 0.119 0.000 0.936 147 M CB 1.184 33.813 32.600 0.048 0.000 1.713 147 M HN -0.203 nan 8.290 nan 0.000 0.460 148 P HA 0.407 nan 4.420 nan 0.000 0.275 148 P C -1.056 176.139 177.300 -0.176 0.000 1.228 148 P CA -0.345 62.717 63.100 -0.064 0.000 0.786 148 P CB 1.228 32.901 31.700 -0.045 0.000 0.927 149 V N 2.526 122.273 119.914 -0.279 0.000 2.495 149 V HA 0.241 4.361 4.120 0.000 0.000 0.298 149 V C -0.114 175.861 176.094 -0.198 0.000 1.031 149 V CA -0.272 61.835 62.300 -0.322 0.000 0.871 149 V CB 1.601 33.141 31.823 -0.472 0.000 0.988 149 V HN 0.564 nan 8.190 nan 0.000 0.432 150 D N 3.899 124.215 120.400 -0.140 0.000 2.441 150 D HA 0.349 4.989 4.640 0.000 0.000 0.231 150 D C 0.984 177.258 176.300 -0.043 0.000 1.073 150 D CA -0.342 53.611 54.000 -0.078 0.000 0.850 150 D CB 1.419 42.185 40.800 -0.056 0.000 1.062 150 D HN 0.393 nan 8.370 nan 0.000 0.524 151 L N 2.594 123.799 121.223 -0.031 0.000 2.189 151 L HA -0.155 4.185 4.340 0.000 0.000 0.214 151 L C 1.906 178.787 176.870 0.018 0.000 1.097 151 L CA 1.069 55.916 54.840 0.011 0.000 0.764 151 L CB -0.134 41.938 42.059 0.020 0.000 0.900 151 L HN 0.505 nan 8.230 nan 0.000 0.436 152 E N -0.192 120.009 120.200 0.003 0.000 2.150 152 E HA -0.209 4.142 4.350 0.000 0.000 0.193 152 E C 2.170 178.773 176.600 0.006 0.000 0.985 152 E CA 0.806 57.209 56.400 0.005 0.000 0.814 152 E CB 0.026 29.726 29.700 -0.000 0.000 0.752 152 E HN 0.281 nan 8.360 nan 0.000 0.466 153 L N 0.144 121.370 121.223 0.004 0.000 2.072 153 L HA -0.139 4.201 4.340 0.000 0.000 0.205 153 L C 2.278 179.164 176.870 0.027 0.000 1.079 153 L CA 1.103 55.949 54.840 0.010 0.000 0.752 153 L CB -0.484 41.577 42.059 0.002 0.000 0.906 153 L HN -0.006 nan 8.230 nan 0.000 0.436 154 V N -0.356 119.586 119.914 0.046 0.000 2.392 154 V HA -0.308 3.812 4.120 0.000 0.000 0.249 154 V C 2.674 178.781 176.094 0.022 0.000 1.059 154 V CA 1.605 63.950 62.300 0.075 0.000 1.051 154 V CB -1.214 30.685 31.823 0.127 0.000 0.658 154 V HN 0.502 nan 8.190 nan 0.000 0.455 155 A N -0.329 122.497 122.820 0.011 0.000 1.898 155 A HA -0.213 4.107 4.320 0.000 0.000 0.216 155 A C 2.296 179.868 177.584 -0.020 0.000 1.181 155 A CA 1.802 53.828 52.037 -0.018 0.000 0.620 155 A CB -0.399 18.598 19.000 -0.004 0.000 0.819 155 A HN 0.537 nan 8.150 nan 0.000 0.442 156 K N -0.435 119.962 120.400 -0.006 0.000 2.211 156 K HA -0.117 4.203 4.320 0.000 0.000 0.203 156 K C 1.990 178.585 176.600 -0.009 0.000 1.050 156 K CA 1.394 57.677 56.287 -0.007 0.000 0.945 156 K CB -0.119 32.380 32.500 -0.001 0.000 0.732 156 K HN 0.619 nan 8.250 nan 0.000 0.451 157 Q N 0.071 119.867 119.800 -0.006 0.000 2.432 157 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 157 Q C 0.103 176.081 176.000 -0.036 0.000 0.945 157 Q CA 0.449 56.244 55.803 -0.013 0.000 0.924 157 Q CB 0.330 29.070 28.738 0.003 0.000 1.016 157 Q HN 0.212 nan 8.270 nan 0.000 0.503 158 N N 0.506 119.177 118.700 -0.048 0.000 2.757 158 N HA 0.142 4.882 4.740 0.000 0.000 0.296 158 N C -2.342 173.130 175.510 -0.063 0.000 1.874 158 N CA -0.951 52.052 53.050 -0.078 0.000 0.885 158 N CB 1.331 39.738 38.487 -0.133 0.000 1.242 158 N HN 0.022 nan 8.380 nan 0.000 0.488 159 P HA -0.083 nan 4.420 nan 0.000 0.218 159 P C 0.921 178.223 177.300 0.003 0.000 1.146 159 P CA 1.205 64.296 63.100 -0.015 0.000 0.813 159 P CB 0.396 32.093 31.700 -0.005 0.000 0.778 160 N N -1.044 117.675 118.700 0.032 0.000 2.463 160 N HA 0.001 4.741 4.740 0.000 0.000 0.181 160 N C 0.069 175.664 175.510 0.143 0.000 1.078 160 N CA 0.326 53.443 53.050 0.111 0.000 0.902 160 N CB -0.058 38.574 38.487 0.242 0.000 0.970 160 N HN 0.069 nan 8.380 nan 0.000 0.451 161 V N 2.516 122.451 119.914 0.035 0.000 2.439 161 V HA 0.048 4.169 4.120 0.000 0.000 0.271 161 V C 0.618 176.685 176.094 -0.045 0.000 1.040 161 V CA -0.175 62.113 62.300 -0.021 0.000 1.002 161 V CB 0.378 32.065 31.823 -0.226 0.000 1.000 161 V HN 0.032 nan 8.190 nan 0.000 0.477 162 K N 4.222 124.595 120.400 -0.046 0.000 2.107 162 K HA 0.447 4.767 4.320 0.000 0.000 0.251 162 K C 0.257 176.819 176.600 -0.064 0.000 1.012 162 K CA -0.812 55.439 56.287 -0.061 0.000 0.920 162 K CB 0.417 32.867 32.500 -0.083 0.000 1.033 162 K HN 0.446 nan 8.250 nan 0.000 0.478 163 M N 1.274 120.838 119.600 -0.060 0.000 2.240 163 M HA -0.102 4.378 4.480 0.000 0.000 0.346 163 M C 1.153 177.407 176.300 -0.076 0.000 1.236 163 M CA 1.512 56.775 55.300 -0.062 0.000 0.986 163 M CB -0.556 32.007 32.600 -0.063 0.000 1.786 163 M HN 1.056 nan 8.290 nan 0.000 0.457 164 G N 2.263 111.013 108.800 -0.084 0.000 2.157 164 G HA2 -0.136 3.824 3.960 0.000 0.000 0.248 164 G HA3 -0.136 3.824 3.960 0.000 0.000 0.248 164 G C 0.724 175.576 174.900 -0.080 0.000 0.979 164 G CA 0.399 45.431 45.100 -0.113 0.000 0.650 164 G HN 1.714 nan 8.290 nan 0.000 0.529 165 G N -0.926 107.874 108.800 -0.000 0.000 2.298 165 G HA2 -0.129 3.831 3.960 0.000 0.000 0.287 165 G HA3 -0.129 3.831 3.960 0.000 0.000 0.287 165 G C 0.131 175.055 174.900 0.038 0.000 1.075 165 G CA 0.826 45.998 45.100 0.120 0.000 0.960 165 G HN 0.852 nan 8.290 nan 0.000 0.502 166 R N -0.874 119.578 120.500 -0.081 0.000 2.589 166 R HA 0.754 5.095 4.340 0.000 0.000 0.293 166 R C -0.851 175.309 176.300 -0.233 0.000 0.963 166 R CA -0.894 55.092 56.100 -0.190 0.000 0.905 166 R CB 1.910 32.101 30.300 -0.182 0.000 1.144 166 R HN 0.495 nan 8.270 nan 0.000 0.459 167 Y N -0.293 119.653 120.300 -0.591 0.000 2.552 167 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 167 Y C -1.873 173.825 175.900 -0.338 0.000 1.094 167 Y CA -0.635 57.174 58.100 -0.486 0.000 1.028 167 Y CB 2.098 40.209 38.460 -0.582 0.000 1.321 167 Y HN 0.770 nan 8.280 nan 0.000 0.456 168 A N 5.931 128.008 122.820 -1.239 0.000 2.547 168 A HA 0.741 5.061 4.320 0.000 0.000 0.297 168 A C -3.188 173.771 177.584 -1.043 0.000 1.056 168 A CA -1.733 49.824 52.037 -0.800 0.000 0.688 168 A CB 1.615 20.388 19.000 -0.378 0.000 1.282 168 A HN 0.406 nan 8.150 nan 0.000 0.400 169 P HA 0.213 nan 4.420 nan 0.000 0.268 169 P C 0.271 177.470 177.300 -0.168 0.000 1.205 169 P CA -0.036 62.938 63.100 -0.210 0.000 0.771 169 P CB 0.780 32.505 31.700 0.041 0.000 0.858 170 R N 1.278 121.723 120.500 -0.093 0.000 2.119 170 R HA -0.030 4.310 4.340 0.000 0.000 0.222 170 R C 1.061 177.341 176.300 -0.033 0.000 1.088 170 R CA 1.226 57.287 56.100 -0.065 0.000 0.984 170 R CB -0.068 30.215 30.300 -0.029 0.000 0.884 170 R HN 0.528 nan 8.270 nan 0.000 0.447 171 D N -0.583 119.812 120.400 -0.008 0.000 2.354 171 D HA 0.028 4.668 4.640 0.000 0.000 0.209 171 D C 0.666 176.966 176.300 -0.001 0.000 1.015 171 D CA 0.484 54.484 54.000 0.000 0.000 0.867 171 D CB 0.365 41.174 40.800 0.015 0.000 0.933 171 D HN 0.282 nan 8.370 nan 0.000 0.520 172 c N -1.833 116.765 118.600 -0.003 0.000 3.311 172 c HA 0.645 5.215 4.570 0.000 0.000 0.325 172 c C -0.517 173.568 174.090 -0.009 0.000 1.352 172 c CA -1.104 55.224 56.329 -0.002 0.000 1.308 172 c CB 1.233 43.750 42.510 0.011 0.000 1.619 172 c HN -0.125 nan 8.230 nan 0.000 0.469 173 V N 2.378 122.285 119.914 -0.012 0.000 2.407 173 V HA 0.560 4.681 4.120 0.000 0.000 0.278 173 V C 0.647 176.733 176.094 -0.013 0.000 1.037 173 V CA 0.364 62.655 62.300 -0.016 0.000 0.900 173 V CB 1.355 33.164 31.823 -0.023 0.000 0.983 173 V HN 1.035 nan 8.190 nan 0.000 0.459 174 S N 6.499 122.201 115.700 0.003 0.000 2.537 174 S HA 0.416 4.886 4.470 0.000 0.000 0.275 174 S C -1.044 173.516 174.600 -0.065 0.000 1.272 174 S CA -1.199 57.005 58.200 0.007 0.000 1.050 174 S CB 1.304 64.565 63.200 0.101 0.000 0.961 174 S HN 0.715 nan 8.310 nan 0.000 0.496 175 P HA 0.112 nan 4.420 nan 0.000 0.249 175 P C -0.604 176.486 177.300 -0.349 0.000 1.229 175 P CA 0.222 63.140 63.100 -0.302 0.000 0.788 175 P CB -0.020 31.442 31.700 -0.397 0.000 1.072 176 H N 1.191 120.286 119.070 0.041 0.000 2.623 176 H HA 0.342 4.898 4.556 0.000 0.000 0.299 176 H C 0.057 175.457 175.328 0.119 0.000 1.052 176 H CA -0.385 55.698 56.048 0.058 0.000 1.231 176 H CB 0.942 30.737 29.762 0.055 0.000 1.389 176 H HN 0.041 nan 8.280 nan 0.000 0.469 177 K N 3.322 123.847 120.400 0.209 0.000 2.354 177 K HA 0.370 4.690 4.320 0.000 0.000 0.257 177 K C -0.629 176.160 176.600 0.315 0.000 1.062 177 K CA -0.470 55.986 56.287 0.282 0.000 0.971 177 K CB 1.405 33.997 32.500 0.153 0.000 1.305 177 K HN 0.205 nan 8.250 nan 0.000 0.449 178 V N 1.945 122.074 119.914 0.358 0.000 2.448 178 V HA 0.513 4.633 4.120 0.000 0.000 0.295 178 V C -0.205 175.827 176.094 -0.104 0.000 1.025 178 V CA -1.075 61.284 62.300 0.098 0.000 0.859 178 V CB 1.571 33.467 31.823 0.122 0.000 0.988 178 V HN 0.750 nan 8.190 nan 0.000 0.431 179 A N 5.735 128.160 122.820 -0.658 0.000 2.258 179 A HA 0.838 5.158 4.320 0.000 0.000 0.316 179 A C -0.709 176.721 177.584 -0.257 0.000 1.279 179 A CA -0.382 51.201 52.037 -0.757 0.000 0.876 179 A CB 0.230 18.456 19.000 -1.289 0.000 1.170 179 A HN 0.723 nan 8.150 nan 0.000 0.520 180 I N 3.239 123.822 120.570 0.021 0.000 2.315 180 I HA 0.305 4.475 4.170 0.000 0.000 0.291 180 I C -0.213 175.957 176.117 0.089 0.000 1.006 180 I CA 0.285 61.634 61.300 0.081 0.000 1.265 180 I CB 1.100 39.249 38.000 0.250 0.000 1.387 180 I HN 0.484 nan 8.210 nan 0.000 0.475 181 I N 7.503 128.085 120.570 0.020 0.000 2.362 181 I HA 0.423 4.593 4.170 0.000 0.000 0.289 181 I C -0.498 175.679 176.117 0.100 0.000 0.994 181 I CA -0.409 60.944 61.300 0.089 0.000 1.158 181 I CB 1.098 39.169 38.000 0.119 0.000 1.315 181 I HN 0.363 nan 8.210 nan 0.000 0.451 182 I N 8.501 129.085 120.570 0.022 0.000 2.355 182 I HA 0.345 4.515 4.170 0.000 0.000 0.288 182 I C -2.270 173.920 176.117 0.122 0.000 0.999 182 I CA -2.068 59.222 61.300 -0.017 0.000 1.163 182 I CB 1.708 39.535 38.000 -0.290 0.000 1.316 182 I HN 0.263 nan 8.210 nan 0.000 0.454 183 P HA 0.210 nan 4.420 nan 0.000 0.276 183 P C -1.125 176.445 177.300 0.450 0.000 1.230 183 P CA 0.107 63.374 63.100 0.279 0.000 0.776 183 P CB 1.025 32.884 31.700 0.265 0.000 0.888 184 F N 2.964 123.086 119.950 0.287 0.000 2.668 184 F HA 0.665 5.192 4.527 0.000 0.000 0.309 184 F C -1.102 174.894 175.800 0.326 0.000 1.117 184 F CA -0.872 57.273 58.000 0.242 0.000 0.951 184 F CB 2.292 41.349 39.000 0.095 0.000 1.323 184 F HN 0.343 nan 8.300 nan 0.000 0.451 185 R N 4.260 124.350 120.500 -0.683 0.000 4.264 185 R HA 0.202 4.543 4.340 0.000 0.000 0.269 185 R C -1.129 174.684 176.300 -0.812 0.000 1.051 185 R CA -0.338 55.448 56.100 -0.525 0.000 1.332 185 R CB 0.577 30.900 30.300 0.038 0.000 1.251 185 R HN 0.859 nan 8.270 nan 0.000 0.538 186 N N 2.224 120.494 118.700 -0.716 0.000 2.725 186 N HA -0.175 4.565 4.740 0.000 0.000 0.251 186 N C -1.050 174.133 175.510 -0.546 0.000 1.031 186 N CA 0.918 53.698 53.050 -0.450 0.000 0.720 186 N CB -0.042 38.288 38.487 -0.262 0.000 0.930 186 N HN 0.619 nan 8.380 nan 0.000 0.543 187 R N 0.298 120.333 120.500 -0.775 0.000 2.734 187 R HA 0.159 4.499 4.340 0.000 0.000 0.395 187 R C 0.994 177.334 176.300 0.066 0.000 1.096 187 R CA -0.322 55.516 56.100 -0.437 0.000 1.071 187 R CB 0.438 30.483 30.300 -0.425 0.000 1.348 187 R HN 0.387 nan 8.270 nan 0.000 0.600 188 Q N 1.205 121.084 119.800 0.131 0.000 2.124 188 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 188 Q C 1.664 177.704 176.000 0.067 0.000 0.977 188 Q CA 1.808 57.732 55.803 0.202 0.000 0.850 188 Q CB 0.206 29.025 28.738 0.135 0.000 0.901 188 Q HN 0.407 nan 8.270 nan 0.000 0.429 189 E N -1.209 118.992 120.200 0.002 0.000 2.106 189 E HA -0.217 4.134 4.350 0.000 0.000 0.192 189 E C 1.741 178.444 176.600 0.171 0.000 0.984 189 E CA 1.044 57.453 56.400 0.014 0.000 0.806 189 E CB -0.098 29.620 29.700 0.030 0.000 0.750 189 E HN 0.674 nan 8.360 nan 0.000 0.458 190 H N -0.354 118.776 119.070 0.099 0.000 2.357 190 H HA -0.128 4.428 4.556 0.000 0.000 0.301 190 H C 2.283 177.735 175.328 0.206 0.000 1.082 190 H CA 0.813 56.958 56.048 0.163 0.000 1.342 190 H CB 0.134 29.921 29.762 0.042 0.000 1.389 190 H HN 0.140 nan 8.280 nan 0.000 0.511 191 L N 1.840 123.222 121.223 0.264 0.000 2.079 191 L HA -0.174 4.166 4.340 0.000 0.000 0.210 191 L C 1.865 178.803 176.870 0.114 0.000 1.081 191 L CA 1.651 56.564 54.840 0.122 0.000 0.752 191 L CB -0.293 41.708 42.059 -0.097 0.000 0.896 191 L HN 0.036 nan 8.230 nan 0.000 0.433 192 K N -1.563 118.860 120.400 0.038 0.000 2.057 192 K HA -0.198 4.122 4.320 0.000 0.000 0.207 192 K C 2.068 178.699 176.600 0.051 0.000 1.049 192 K CA 2.109 58.371 56.287 -0.041 0.000 0.931 192 K CB -0.429 31.949 32.500 -0.203 0.000 0.714 192 K HN 0.377 nan 8.250 nan 0.000 0.440 193 Y N -1.061 119.372 120.300 0.222 0.000 2.200 193 Y HA -0.239 4.312 4.550 0.000 0.000 0.290 193 Y C 2.343 178.508 175.900 0.442 0.000 1.137 193 Y CA 0.802 59.106 58.100 0.339 0.000 1.163 193 Y CB -0.220 38.488 38.460 0.414 0.000 0.988 193 Y HN 0.221 nan 8.280 nan 0.000 0.518 194 W N 0.845 122.354 121.300 0.349 0.000 2.335 194 W HA -0.251 4.409 4.660 0.000 0.000 0.311 194 W C 1.798 178.400 176.519 0.138 0.000 1.213 194 W CA 1.898 59.382 57.345 0.231 0.000 1.274 194 W CB -0.413 29.116 29.460 0.114 0.000 1.148 194 W HN -0.033 nan 8.180 nan 0.000 0.498 195 L N -0.789 120.728 121.223 0.489 0.000 2.083 195 L HA -0.251 4.089 4.340 0.000 0.000 0.209 195 L C 2.405 179.395 176.870 0.200 0.000 1.083 195 L CA 1.543 56.593 54.840 0.350 0.000 0.752 195 L CB -1.345 40.918 42.059 0.340 0.000 0.899 195 L HN 0.095 nan 8.230 nan 0.000 0.433 196 Y N -0.165 120.150 120.300 0.026 0.000 2.128 196 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 196 Y C 2.266 178.011 175.900 -0.257 0.000 1.154 196 Y CA 1.632 59.643 58.100 -0.149 0.000 1.149 196 Y CB -0.445 37.844 38.460 -0.284 0.000 0.976 196 Y HN 0.070 nan 8.280 nan 0.000 0.505 197 Y N -1.769 118.460 120.300 -0.118 0.000 2.301 197 Y HA -0.104 4.446 4.550 0.000 0.000 0.295 197 Y C 2.257 177.886 175.900 -0.451 0.000 1.119 197 Y CA 0.261 58.173 58.100 -0.314 0.000 1.162 197 Y CB -0.099 38.271 38.460 -0.151 0.000 1.046 197 Y HN 0.053 nan 8.280 nan 0.000 0.538 198 L N -0.556 120.361 121.223 -0.510 0.000 2.156 198 L HA -0.181 4.159 4.340 0.000 0.000 0.208 198 L C 2.184 178.707 176.870 -0.579 0.000 1.095 198 L CA 1.666 56.020 54.840 -0.810 0.000 0.770 198 L CB -1.306 39.758 42.059 -1.659 0.000 0.914 198 L HN 0.391 nan 8.230 nan 0.000 0.439 199 H N 0.195 119.073 119.070 -0.320 0.000 2.319 199 H HA -0.100 4.456 4.556 0.000 0.000 0.299 199 H C -0.309 174.883 175.328 -0.227 0.000 1.092 199 H CA 1.703 57.646 56.048 -0.174 0.000 1.302 199 H CB -1.337 28.403 29.762 -0.036 0.000 1.373 199 H HN 0.228 nan 8.280 nan 0.000 0.497 200 P HA -0.117 nan 4.420 nan 0.000 0.216 200 P C 1.992 179.178 177.300 -0.191 0.000 1.150 200 P CA 0.876 63.877 63.100 -0.164 0.000 0.837 200 P CB 0.090 31.673 31.700 -0.195 0.000 0.786 201 V N -0.609 119.155 119.914 -0.249 0.000 2.307 201 V HA -0.208 3.912 4.120 0.000 0.000 0.245 201 V C 2.391 178.306 176.094 -0.297 0.000 1.045 201 V CA 1.619 63.757 62.300 -0.270 0.000 1.024 201 V CB -1.207 30.398 31.823 -0.364 0.000 0.651 201 V HN 0.063 nan 8.190 nan 0.000 0.449 202 L N -0.618 120.351 121.223 -0.424 0.000 2.083 202 L HA -0.235 4.105 4.340 0.000 0.000 0.209 202 L C 2.643 179.369 176.870 -0.239 0.000 1.083 202 L CA 1.595 56.127 54.840 -0.513 0.000 0.752 202 L CB -0.625 40.742 42.059 -1.154 0.000 0.899 202 L HN 0.371 nan 8.230 nan 0.000 0.433 203 Q N -0.329 119.348 119.800 -0.205 0.000 2.079 203 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 203 Q C 2.376 178.327 176.000 -0.082 0.000 0.974 203 Q CA 1.217 56.858 55.803 -0.271 0.000 0.840 203 Q CB -0.057 28.365 28.738 -0.527 0.000 0.898 203 Q HN 0.408 nan 8.270 nan 0.000 0.430 204 R N 0.528 120.974 120.500 -0.091 0.000 2.120 204 R HA -0.122 4.218 4.340 0.000 0.000 0.234 204 R C 1.817 178.119 176.300 0.004 0.000 1.123 204 R CA 1.005 57.084 56.100 -0.034 0.000 0.975 204 R CB -0.043 30.227 30.300 -0.050 0.000 0.866 204 R HN 0.397 nan 8.270 nan 0.000 0.446 205 Q N 0.538 120.332 119.800 -0.009 0.000 2.482 205 Q HA -0.040 4.300 4.340 0.000 0.000 0.209 205 Q C -0.287 175.774 176.000 0.102 0.000 0.961 205 Q CA 0.111 55.927 55.803 0.021 0.000 0.945 205 Q CB 0.302 29.029 28.738 -0.019 0.000 1.012 205 Q HN 0.272 nan 8.270 nan 0.000 0.515 206 Q N 0.297 120.192 119.800 0.158 0.000 2.452 206 Q HA -0.195 4.145 4.340 0.000 0.000 0.318 206 Q C -0.971 175.210 176.000 0.301 0.000 1.386 206 Q CA 0.326 56.279 55.803 0.250 0.000 0.872 206 Q CB -1.862 26.979 28.738 0.171 0.000 1.151 206 Q HN 0.408 nan 8.270 nan 0.000 0.417 207 L N -0.098 121.359 121.223 0.389 0.000 2.360 207 L HA 0.455 4.795 4.340 0.000 0.000 0.271 207 L C 0.493 177.672 176.870 0.514 0.000 1.057 207 L CA -0.853 54.241 54.840 0.423 0.000 0.803 207 L CB 0.889 43.163 42.059 0.358 0.000 1.207 207 L HN -0.009 nan 8.230 nan 0.000 0.445 208 D N 1.752 122.368 120.400 0.361 0.000 2.485 208 D HA 0.261 4.901 4.640 0.000 0.000 0.221 208 D C -1.103 175.405 176.300 0.346 0.000 1.112 208 D CA -0.107 54.020 54.000 0.211 0.000 0.911 208 D CB 0.149 41.047 40.800 0.163 0.000 1.019 208 D HN 0.324 nan 8.370 nan 0.000 0.516 209 Y N 0.587 121.034 120.300 0.245 0.000 2.633 209 Y HA 0.859 5.410 4.550 0.000 0.000 0.339 209 Y C -0.337 175.729 175.900 0.276 0.000 1.045 209 Y CA -1.435 56.838 58.100 0.288 0.000 1.098 209 Y CB 1.361 39.958 38.460 0.227 0.000 1.296 209 Y HN 0.194 nan 8.280 nan 0.000 0.494 210 G N 1.810 110.866 108.800 0.426 0.000 2.701 210 G HA2 0.592 4.553 3.960 0.000 0.000 0.300 210 G HA3 0.592 4.553 3.960 0.000 0.000 0.300 210 G C -1.987 173.013 174.900 0.166 0.000 1.410 210 G CA -0.896 44.338 45.100 0.224 0.000 1.014 210 G HN 0.527 nan 8.290 nan 0.000 0.509 211 I N 1.586 122.161 120.570 0.008 0.000 2.336 211 I HA 0.371 4.541 4.170 0.000 0.000 0.292 211 I C -1.042 174.898 176.117 -0.294 0.000 0.991 211 I CA -1.299 60.020 61.300 0.032 0.000 1.227 211 I CB 0.795 38.920 38.000 0.208 0.000 1.366 211 I HN 0.377 nan 8.210 nan 0.000 0.466 212 Y N 4.918 125.247 120.300 0.049 0.000 2.332 212 Y HA 0.407 4.957 4.550 0.000 0.000 0.326 212 Y C 0.049 175.948 175.900 -0.002 0.000 0.978 212 Y CA -0.855 57.272 58.100 0.045 0.000 1.205 212 Y CB 1.935 40.407 38.460 0.020 0.000 1.131 212 Y HN 0.189 nan 8.280 nan 0.000 0.462 213 V N 5.755 125.743 119.914 0.124 0.000 2.348 213 V HA 0.249 4.369 4.120 0.000 0.000 0.270 213 V C -0.108 176.041 176.094 0.092 0.000 1.037 213 V CA -0.595 61.700 62.300 -0.008 0.000 0.872 213 V CB 0.563 32.267 31.823 -0.197 0.000 1.002 213 V HN 0.497 nan 8.190 nan 0.000 0.464 214 I N 4.525 125.174 120.570 0.133 0.000 2.269 214 I HA 0.237 4.407 4.170 0.000 0.000 0.293 214 I C 0.395 176.650 176.117 0.232 0.000 1.106 214 I CA -0.239 61.151 61.300 0.149 0.000 1.248 214 I CB -0.019 38.041 38.000 0.099 0.000 1.444 214 I HN 0.547 nan 8.210 nan 0.000 0.497 215 N N 5.324 124.180 118.700 0.259 0.000 2.411 215 N HA 0.030 4.770 4.740 0.000 0.000 0.259 215 N C -0.010 175.653 175.510 0.256 0.000 1.103 215 N CA -0.103 53.179 53.050 0.388 0.000 0.954 215 N CB 0.741 39.464 38.487 0.392 0.000 1.085 215 N HN 0.502 nan 8.380 nan 0.000 0.485 216 Q N 3.118 123.070 119.800 0.252 0.000 2.286 216 Q HA 0.312 4.652 4.340 0.000 0.000 0.265 216 Q C -0.484 175.621 176.000 0.175 0.000 1.080 216 Q CA -0.678 55.223 55.803 0.163 0.000 0.906 216 Q CB 0.386 29.203 28.738 0.131 0.000 1.227 216 Q HN 0.729 nan 8.270 nan 0.000 0.409 217 A N 3.759 126.668 122.820 0.148 0.000 2.445 217 A HA 0.580 4.900 4.320 0.000 0.000 0.242 217 A C 0.705 178.366 177.584 0.129 0.000 1.075 217 A CA 0.632 52.751 52.037 0.136 0.000 0.777 217 A CB -0.133 18.940 19.000 0.122 0.000 1.013 217 A HN 1.198 nan 8.150 nan 0.000 0.493 218 G N 0.763 109.630 108.800 0.113 0.000 2.698 218 G HA2 -0.067 3.893 3.960 0.000 0.000 0.225 218 G HA3 -0.067 3.893 3.960 0.000 0.000 0.225 218 G C -0.388 174.574 174.900 0.103 0.000 1.345 218 G CA 0.093 45.253 45.100 0.100 0.000 0.871 218 G HN 0.857 nan 8.290 nan 0.000 0.540 219 D N 0.409 120.863 120.400 0.090 0.000 2.599 219 D HA 0.228 4.868 4.640 0.000 0.000 0.249 219 D C 1.301 177.655 176.300 0.091 0.000 1.313 219 D CA 0.776 54.827 54.000 0.085 0.000 0.815 219 D CB 0.527 41.362 40.800 0.058 0.000 1.077 219 D HN 0.798 nan 8.370 nan 0.000 0.492 220 T N -1.645 112.973 114.554 0.107 0.000 2.849 220 T HA 0.382 4.732 4.350 0.000 0.000 0.276 220 T C 0.829 175.631 174.700 0.171 0.000 0.971 220 T CA -0.727 61.434 62.100 0.101 0.000 0.949 220 T CB 1.554 70.460 68.868 0.064 0.000 1.093 220 T HN 0.007 nan 8.240 nan 0.000 0.545 221 I N 1.276 121.950 120.570 0.173 0.000 2.821 221 I HA 0.085 4.255 4.170 0.000 0.000 0.294 221 I C 0.011 176.388 176.117 0.433 0.000 1.210 221 I CA -0.276 61.192 61.300 0.279 0.000 1.430 221 I CB -0.027 38.124 38.000 0.252 0.000 1.356 221 I HN 0.559 nan 8.210 nan 0.000 0.563 222 F N 8.454 128.539 119.950 0.225 0.000 2.553 222 F HA 0.108 4.635 4.527 0.000 0.000 0.356 222 F C 0.544 176.446 175.800 0.170 0.000 1.142 222 F CA 0.264 58.372 58.000 0.180 0.000 1.322 222 F CB 0.273 39.342 39.000 0.115 0.000 1.126 222 F HN 0.499 nan 8.300 nan 0.000 0.599 223 N N 5.192 123.590 118.700 -0.503 0.000 2.727 223 N HA 0.134 4.874 4.740 0.000 0.000 0.252 223 N C 0.834 175.964 175.510 -0.634 0.000 1.283 223 N CA -0.329 52.410 53.050 -0.519 0.000 0.782 223 N CB 0.398 38.395 38.487 -0.817 0.000 1.199 223 N HN 0.858 nan 8.380 nan 0.000 0.520 224 R N 2.023 122.275 120.500 -0.413 0.000 2.115 224 R HA -0.188 4.152 4.340 0.000 0.000 0.239 224 R C 1.565 177.757 176.300 -0.180 0.000 1.133 224 R CA 2.434 58.412 56.100 -0.204 0.000 0.935 224 R CB -0.112 30.250 30.300 0.103 0.000 0.853 224 R HN 0.453 nan 8.270 nan 0.000 0.433 225 A N 0.622 123.327 122.820 -0.193 0.000 1.972 225 A HA -0.182 4.138 4.320 0.000 0.000 0.219 225 A C 2.100 179.634 177.584 -0.084 0.000 1.169 225 A CA 1.638 53.594 52.037 -0.135 0.000 0.635 225 A CB -0.449 18.426 19.000 -0.207 0.000 0.810 225 A HN 0.437 nan 8.150 nan 0.000 0.446 226 K N -0.336 119.938 120.400 -0.209 0.000 2.097 226 K HA 0.018 4.338 4.320 0.000 0.000 0.205 226 K C 1.782 178.285 176.600 -0.163 0.000 1.050 226 K CA 0.968 57.141 56.287 -0.191 0.000 0.938 226 K CB -0.261 32.058 32.500 -0.302 0.000 0.718 226 K HN 0.492 nan 8.250 nan 0.000 0.442 227 L N 0.938 122.044 121.223 -0.196 0.000 2.083 227 L HA -0.188 4.152 4.340 0.000 0.000 0.209 227 L C 2.229 179.079 176.870 -0.033 0.000 1.083 227 L CA 0.907 55.663 54.840 -0.141 0.000 0.752 227 L CB -0.361 41.597 42.059 -0.169 0.000 0.899 227 L HN 0.227 nan 8.230 nan 0.000 0.433 228 L N -0.615 120.630 121.223 0.037 0.000 2.056 228 L HA -0.182 4.158 4.340 0.000 0.000 0.207 228 L C 2.344 179.277 176.870 0.105 0.000 1.078 228 L CA 0.925 55.869 54.840 0.173 0.000 0.749 228 L CB -0.690 41.501 42.059 0.220 0.000 0.901 228 L HN 0.341 nan 8.230 nan 0.000 0.433 229 N N 0.053 118.767 118.700 0.023 0.000 2.120 229 N HA -0.146 4.594 4.740 0.000 0.000 0.188 229 N C 1.912 177.406 175.510 -0.027 0.000 1.024 229 N CA 1.146 54.202 53.050 0.011 0.000 0.852 229 N CB -0.418 38.066 38.487 -0.004 0.000 1.003 229 N HN 0.080 nan 8.380 nan 0.000 0.424 230 V N 0.818 120.625 119.914 -0.178 0.000 2.332 230 V HA -0.181 3.939 4.120 0.000 0.000 0.248 230 V C 2.425 178.406 176.094 -0.187 0.000 1.055 230 V CA 2.055 64.108 62.300 -0.412 0.000 1.038 230 V CB -1.251 30.226 31.823 -0.578 0.000 0.651 230 V HN 0.353 nan 8.190 nan 0.000 0.450 231 G N -0.806 107.956 108.800 -0.064 0.000 2.446 231 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 231 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 231 G C 1.559 176.407 174.900 -0.087 0.000 1.168 231 G CA 1.156 46.236 45.100 -0.032 0.000 0.771 231 G HN 0.499 nan 8.290 nan 0.000 0.551 232 F N 1.258 121.064 119.950 -0.240 0.000 2.069 232 F HA -0.145 4.382 4.527 0.000 0.000 0.298 232 F C 2.975 178.583 175.800 -0.320 0.000 1.113 232 F CA 2.258 59.941 58.000 -0.528 0.000 1.214 232 F CB -0.166 38.241 39.000 -0.989 0.000 0.978 232 F HN 0.095 nan 8.300 nan 0.000 0.474 233 Q N 0.268 120.045 119.800 -0.038 0.000 2.050 233 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 233 Q C 2.161 178.121 176.000 -0.066 0.000 0.980 233 Q CA 1.749 57.543 55.803 -0.015 0.000 0.840 233 Q CB -0.503 28.354 28.738 0.198 0.000 0.898 233 Q HN 0.527 nan 8.270 nan 0.000 0.424 234 E N 0.425 120.588 120.200 -0.062 0.000 2.107 234 E HA -0.069 4.281 4.350 0.000 0.000 0.191 234 E C 1.905 178.419 176.600 -0.144 0.000 0.982 234 E CA 0.934 57.307 56.400 -0.045 0.000 0.809 234 E CB -0.207 29.485 29.700 -0.015 0.000 0.756 234 E HN 0.301 nan 8.360 nan 0.000 0.459 235 A N 1.255 123.863 122.820 -0.353 0.000 1.933 235 A HA -0.120 4.201 4.320 0.000 0.000 0.218 235 A C 2.319 179.906 177.584 0.004 0.000 1.175 235 A CA 0.936 52.664 52.037 -0.515 0.000 0.628 235 A CB -0.696 17.809 19.000 -0.825 0.000 0.814 235 A HN 0.188 nan 8.150 nan 0.000 0.444 236 L N -0.941 120.255 121.223 -0.044 0.000 2.353 236 L HA -0.148 4.192 4.340 0.000 0.000 0.220 236 L C 2.268 179.150 176.870 0.019 0.000 1.133 236 L CA 1.141 55.985 54.840 0.006 0.000 0.798 236 L CB -0.237 41.713 42.059 -0.182 0.000 0.922 236 L HN 0.372 nan 8.230 nan 0.000 0.445 237 K N -0.642 119.772 120.400 0.023 0.000 2.296 237 K HA -0.086 4.234 4.320 0.000 0.000 0.200 237 K C 1.223 177.871 176.600 0.079 0.000 1.048 237 K CA 0.667 56.980 56.287 0.043 0.000 0.966 237 K CB 0.111 32.640 32.500 0.049 0.000 0.754 237 K HN 0.209 nan 8.250 nan 0.000 0.466 238 D N -0.899 119.583 120.400 0.137 0.000 2.201 238 D HA -0.013 4.627 4.640 0.000 0.000 0.209 238 D C -0.252 176.160 176.300 0.188 0.000 0.961 238 D CA 1.040 55.154 54.000 0.190 0.000 0.861 238 D CB 0.328 41.335 40.800 0.345 0.000 0.997 238 D HN -0.014 nan 8.370 nan 0.000 0.486 239 Y N 0.001 120.250 120.300 -0.084 0.000 2.624 239 Y HA 0.184 4.734 4.550 0.000 0.000 0.334 239 Y C -1.322 174.382 175.900 -0.327 0.000 1.155 239 Y CA -1.216 56.693 58.100 -0.320 0.000 1.046 239 Y CB 1.434 39.479 38.460 -0.692 0.000 1.316 239 Y HN -0.333 nan 8.280 nan 0.000 0.457 240 D N 3.546 123.493 120.400 -0.754 0.000 2.767 240 D HA 0.072 4.712 4.640 0.000 0.000 0.231 240 D C -0.750 175.275 176.300 -0.460 0.000 1.105 240 D CA 0.626 54.322 54.000 -0.507 0.000 1.024 240 D CB -0.964 39.563 40.800 -0.454 0.000 1.123 240 D HN 0.330 nan 8.370 nan 0.000 0.470 241 Y N 0.237 120.428 120.300 -0.181 0.000 2.497 241 Y HA 0.003 4.553 4.550 0.000 0.000 0.334 241 Y C 2.185 177.962 175.900 -0.205 0.000 1.199 241 Y CA 0.101 58.075 58.100 -0.210 0.000 1.425 241 Y CB 0.741 38.950 38.460 -0.419 0.000 1.291 241 Y HN 0.038 nan 8.280 nan 0.000 0.562 242 T N -2.422 112.124 114.554 -0.014 0.000 3.043 242 T HA 0.219 4.570 4.350 0.000 0.000 0.272 242 T C -0.238 174.508 174.700 0.076 0.000 0.990 242 T CA -0.295 61.849 62.100 0.074 0.000 0.897 242 T CB -0.315 68.589 68.868 0.061 0.000 1.111 242 T HN 0.564 nan 8.240 nan 0.000 0.529 243 c N 1.175 119.658 118.600 -0.196 0.000 2.783 243 c HA 0.825 5.395 4.570 0.000 0.000 0.312 243 c C -2.118 171.622 174.090 -0.583 0.000 1.182 243 c CA -1.202 55.055 56.329 -0.119 0.000 1.432 243 c CB 0.284 42.803 42.510 0.015 0.000 1.933 243 c HN 0.477 nan 8.230 nan 0.000 0.473 244 F N 4.449 124.362 119.950 -0.061 0.000 2.536 244 F HA 0.564 5.092 4.527 0.000 0.000 0.322 244 F C 0.006 175.518 175.800 -0.479 0.000 1.144 244 F CA -0.747 57.039 58.000 -0.358 0.000 0.924 244 F CB 1.940 40.628 39.000 -0.520 0.000 1.181 244 F HN 0.317 nan 8.300 nan 0.000 0.438 245 V N 4.289 124.006 119.914 -0.329 0.000 2.370 245 V HA 0.350 4.470 4.120 0.000 0.000 0.279 245 V C -0.628 175.280 176.094 -0.311 0.000 1.029 245 V CA -0.748 61.426 62.300 -0.210 0.000 0.870 245 V CB 1.056 32.863 31.823 -0.026 0.000 0.984 245 V HN 0.488 nan 8.190 nan 0.000 0.451 246 F N 3.435 123.477 119.950 0.153 0.000 2.361 246 F HA 0.585 5.112 4.527 0.000 0.000 0.364 246 F C 0.531 176.384 175.800 0.088 0.000 1.117 246 F CA -0.138 57.951 58.000 0.149 0.000 1.071 246 F CB 1.763 40.895 39.000 0.221 0.000 1.188 246 F HN 0.437 nan 8.300 nan 0.000 0.464 247 S N 2.660 118.507 115.700 0.244 0.000 2.557 247 S HA 0.389 4.859 4.470 0.000 0.000 0.291 247 S C -0.881 173.820 174.600 0.169 0.000 1.116 247 S CA -0.980 57.356 58.200 0.227 0.000 0.992 247 S CB 0.851 64.281 63.200 0.384 0.000 1.028 247 S HN 0.469 nan 8.310 nan 0.000 0.484 248 D N 2.544 123.059 120.400 0.190 0.000 2.382 248 D HA 0.040 4.680 4.640 0.000 0.000 0.240 248 D C 1.289 177.672 176.300 0.138 0.000 1.146 248 D CA -0.101 54.002 54.000 0.173 0.000 0.897 248 D CB 1.366 42.293 40.800 0.212 0.000 1.197 248 D HN 0.324 nan 8.370 nan 0.000 0.432 249 V N 1.287 121.252 119.914 0.084 0.000 3.141 249 V HA -0.171 3.949 4.120 0.000 0.000 0.265 249 V C 0.704 176.913 176.094 0.191 0.000 1.126 249 V CA 1.538 63.849 62.300 0.020 0.000 1.141 249 V CB -0.303 31.592 31.823 0.121 0.000 0.743 249 V HN 0.504 nan 8.190 nan 0.000 0.492 250 D N -0.942 119.548 120.400 0.150 0.000 2.501 250 D HA 0.159 4.799 4.640 0.000 0.000 0.226 250 D C 0.041 176.334 176.300 -0.013 0.000 1.198 250 D CA -0.074 53.888 54.000 -0.063 0.000 0.830 250 D CB -0.280 40.329 40.800 -0.320 0.000 1.014 250 D HN 0.386 nan 8.370 nan 0.000 0.496 251 L N 1.101 122.468 121.223 0.240 0.000 2.319 251 L HA 0.439 4.779 4.340 0.000 0.000 0.281 251 L C -0.722 176.302 176.870 0.257 0.000 1.005 251 L CA -0.861 54.125 54.840 0.242 0.000 0.828 251 L CB 1.759 43.983 42.059 0.274 0.000 1.227 251 L HN -0.059 nan 8.230 nan 0.000 0.415 252 I N 5.248 125.916 120.570 0.164 0.000 2.406 252 I HA 0.407 4.578 4.170 0.000 0.000 0.290 252 I C -2.218 173.903 176.117 0.007 0.000 0.999 252 I CA -2.369 58.963 61.300 0.053 0.000 1.124 252 I CB 1.763 39.806 38.000 0.071 0.000 1.289 252 I HN 0.287 nan 8.210 nan 0.000 0.441 253 P HA 0.316 nan 4.420 nan 0.000 0.279 253 P C 0.046 177.291 177.300 -0.092 0.000 1.239 253 P CA -0.421 62.678 63.100 -0.001 0.000 0.789 253 P CB 1.475 33.216 31.700 0.068 0.000 0.933 254 M N 0.497 120.060 119.600 -0.062 0.000 2.441 254 M HA 0.097 4.577 4.480 0.000 0.000 0.244 254 M C 0.673 176.919 176.300 -0.091 0.000 1.122 254 M CA 0.550 55.789 55.300 -0.102 0.000 1.041 254 M CB 0.005 32.563 32.600 -0.071 0.000 1.438 254 M HN 0.340 nan 8.290 nan 0.000 0.484 255 N N 1.286 119.951 118.700 -0.058 0.000 2.461 255 N HA 0.062 4.802 4.740 0.000 0.000 0.284 255 N C -0.660 174.846 175.510 -0.006 0.000 1.049 255 N CA -0.063 52.949 53.050 -0.062 0.000 0.889 255 N CB 1.353 39.798 38.487 -0.070 0.000 1.365 255 N HN 0.069 nan 8.380 nan 0.000 0.499 256 D N 1.799 122.201 120.400 0.003 0.000 2.392 256 D HA -0.095 4.545 4.640 0.000 0.000 0.228 256 D C 0.518 176.929 176.300 0.185 0.000 1.003 256 D CA 0.859 54.888 54.000 0.047 0.000 0.917 256 D CB -0.065 40.737 40.800 0.004 0.000 0.890 256 D HN 0.462 nan 8.370 nan 0.000 0.532 257 H N -0.397 118.679 119.070 0.009 0.000 2.551 257 H HA 0.153 4.709 4.556 0.000 0.000 0.266 257 H C 0.225 175.593 175.328 0.067 0.000 0.977 257 H CA -0.031 56.038 56.048 0.035 0.000 1.163 257 H CB -0.309 29.470 29.762 0.028 0.000 1.381 257 H HN 0.066 nan 8.280 nan 0.000 0.581 258 N N 1.712 120.529 118.700 0.195 0.000 2.448 258 N HA 0.139 4.879 4.740 0.000 0.000 0.250 258 N C -0.680 174.980 175.510 0.250 0.000 1.136 258 N CA -0.076 53.081 53.050 0.178 0.000 0.953 258 N CB 0.001 38.585 38.487 0.163 0.000 1.251 258 N HN 0.190 nan 8.380 nan 0.000 0.502 259 A N 3.810 126.771 122.820 0.236 0.000 2.492 259 A HA 0.060 4.380 4.320 0.000 0.000 0.254 259 A C -0.433 177.324 177.584 0.288 0.000 1.091 259 A CA 0.070 52.257 52.037 0.250 0.000 0.768 259 A CB -0.264 18.897 19.000 0.268 0.000 1.028 259 A HN 0.651 nan 8.150 nan 0.000 0.498 260 Y N 2.927 123.230 120.300 0.005 0.000 2.826 260 Y HA 0.358 4.908 4.550 0.000 0.000 0.371 260 Y C 0.793 176.682 175.900 -0.019 0.000 1.252 260 Y CA -0.175 57.926 58.100 0.001 0.000 1.813 260 Y CB -0.350 38.075 38.460 -0.058 0.000 1.913 260 Y HN 0.873 nan 8.280 nan 0.000 0.447 261 R N -2.044 118.499 120.500 0.072 0.000 2.844 261 R HA 0.700 5.040 4.340 0.000 0.000 0.264 261 R C -1.465 174.874 176.300 0.065 0.000 1.077 261 R CA -0.809 55.271 56.100 -0.033 0.000 0.953 261 R CB -0.068 30.015 30.300 -0.362 0.000 1.272 261 R HN 0.048 nan 8.270 nan 0.000 0.447 262 c N 0.252 118.872 118.600 0.033 0.000 2.382 262 c HA 0.760 5.330 4.570 0.000 0.000 0.363 262 c C -0.375 173.693 174.090 -0.038 0.000 1.213 262 c CA -0.149 56.277 56.329 0.161 0.000 2.363 262 c CB -0.306 42.317 42.510 0.189 0.000 2.397 262 c HN 0.528 nan 8.230 nan 0.000 0.573 263 F N -0.114 119.908 119.950 0.121 0.000 2.679 263 F HA 0.372 4.899 4.527 0.000 0.000 0.341 263 F C 1.589 177.455 175.800 0.110 0.000 1.095 263 F CA -0.588 57.478 58.000 0.110 0.000 1.004 263 F CB 0.711 39.767 39.000 0.094 0.000 1.388 263 F HN 0.576 nan 8.300 nan 0.000 0.505 264 S N -0.970 114.897 115.700 0.279 0.000 2.469 264 S HA -0.001 4.469 4.470 0.000 0.000 0.238 264 S C 0.302 175.003 174.600 0.167 0.000 0.998 264 S CA 0.713 59.021 58.200 0.179 0.000 0.957 264 S CB -0.292 62.992 63.200 0.142 0.000 0.764 264 S HN 0.520 nan 8.310 nan 0.000 0.514 265 Q N 0.682 120.604 119.800 0.203 0.000 2.484 265 Q HA 0.553 4.893 4.340 0.000 0.000 0.285 265 Q C -3.141 172.972 176.000 0.188 0.000 1.097 265 Q CA -2.501 53.388 55.803 0.143 0.000 0.802 265 Q CB 1.293 30.084 28.738 0.089 0.000 1.444 265 Q HN 0.038 nan 8.270 nan 0.000 0.429 266 P HA 0.053 nan 4.420 nan 0.000 0.265 266 P C -0.577 176.885 177.300 0.270 0.000 1.187 266 P CA 0.124 63.361 63.100 0.228 0.000 0.766 266 P CB 0.482 32.231 31.700 0.081 0.000 0.820 267 R N 2.173 122.889 120.500 0.359 0.000 2.343 267 R HA 0.286 4.626 4.340 0.000 0.000 0.320 267 R C -0.776 175.711 176.300 0.311 0.000 0.956 267 R CA -0.430 55.815 56.100 0.242 0.000 0.836 267 R CB 0.213 30.604 30.300 0.150 0.000 1.151 267 R HN 0.543 nan 8.270 nan 0.000 0.450 268 H N 5.601 124.771 119.070 0.165 0.000 2.594 268 H HA 0.244 4.800 4.556 0.000 0.000 0.304 268 H C 0.385 175.672 175.328 -0.068 0.000 1.068 268 H CA -0.298 55.770 56.048 0.034 0.000 1.308 268 H CB 0.960 30.818 29.762 0.161 0.000 1.409 268 H HN 0.666 nan 8.280 nan 0.000 0.460 269 I N 2.788 123.188 120.570 -0.283 0.000 2.729 269 I HA -0.112 4.058 4.170 0.000 0.000 0.256 269 I C 1.213 177.146 176.117 -0.307 0.000 1.115 269 I CA 0.314 61.438 61.300 -0.293 0.000 1.446 269 I CB 0.119 37.904 38.000 -0.359 0.000 1.176 269 I HN 0.475 nan 8.210 nan 0.000 0.446 270 S N 2.037 117.524 115.700 -0.356 0.000 4.183 270 S HA 0.145 4.615 4.470 0.000 0.000 0.195 270 S C 1.079 175.513 174.600 -0.278 0.000 1.421 270 S CA -0.426 57.664 58.200 -0.183 0.000 0.920 270 S CB -0.313 62.879 63.200 -0.014 0.000 1.525 270 S HN 0.293 nan 8.310 nan 0.000 0.447 271 V N -1.476 118.272 119.914 -0.277 0.000 2.951 271 V HA 0.497 4.617 4.120 0.000 0.000 0.255 271 V C 0.965 177.076 176.094 0.029 0.000 1.088 271 V CA 0.676 62.882 62.300 -0.158 0.000 1.109 271 V CB -0.765 30.993 31.823 -0.109 0.000 0.724 271 V HN 0.842 nan 8.190 nan 0.000 0.471 272 A N 0.922 123.771 122.820 0.049 0.000 3.030 272 A HA 0.760 5.080 4.320 0.000 0.000 0.335 272 A C -0.217 177.410 177.584 0.072 0.000 1.089 272 A CA -0.483 51.618 52.037 0.107 0.000 0.807 272 A CB 0.042 19.136 19.000 0.156 0.000 1.099 272 A HN 0.420 nan 8.150 nan 0.000 0.474 273 M N 1.404 121.016 119.600 0.021 0.000 2.211 273 M HA 0.169 4.649 4.480 0.000 0.000 0.356 273 M C 1.045 177.069 176.300 -0.461 0.000 1.216 273 M CA -0.496 54.728 55.300 -0.127 0.000 1.134 273 M CB 0.959 33.507 32.600 -0.087 0.000 1.564 273 M HN 0.710 nan 8.290 nan 0.000 0.463 274 D N 2.502 122.505 120.400 -0.660 0.000 2.123 274 D HA -0.253 4.387 4.640 0.000 0.000 0.196 274 D C 1.403 177.295 176.300 -0.680 0.000 0.992 274 D CA 1.785 55.098 54.000 -1.145 0.000 0.833 274 D CB -0.505 39.905 40.800 -0.649 0.000 0.954 274 D HN 0.718 nan 8.370 nan 0.000 0.455 275 K N 0.001 120.077 120.400 -0.540 0.000 2.281 275 K HA -0.122 4.198 4.320 0.000 0.000 0.203 275 K C 0.929 177.178 176.600 -0.585 0.000 1.046 275 K CA 0.998 56.927 56.287 -0.596 0.000 0.938 275 K CB -0.598 31.380 32.500 -0.871 0.000 0.737 275 K HN 0.277 nan 8.250 nan 0.000 0.458 276 F N 0.865 120.642 119.950 -0.289 0.000 2.772 276 F HA 0.331 4.858 4.527 0.000 0.000 0.302 276 F C 0.817 176.503 175.800 -0.189 0.000 1.136 276 F CA -0.391 57.474 58.000 -0.226 0.000 1.322 276 F CB 1.195 40.048 39.000 -0.245 0.000 0.967 276 F HN 0.245 nan 8.300 nan 0.000 0.513 277 G N 0.296 109.026 108.800 -0.117 0.000 2.249 277 G HA2 -0.367 3.593 3.960 0.000 0.000 0.273 277 G HA3 -0.367 3.593 3.960 0.000 0.000 0.273 277 G C 0.240 175.240 174.900 0.166 0.000 1.036 277 G CA 0.105 45.209 45.100 0.006 0.000 0.824 277 G HN 0.505 nan 8.290 nan 0.000 0.504 278 F N -1.740 118.238 119.950 0.047 0.000 3.074 278 F HA -0.175 4.353 4.527 0.000 0.000 0.287 278 F C 1.001 176.824 175.800 0.038 0.000 0.932 278 F CA 1.568 59.590 58.000 0.036 0.000 0.995 278 F CB -2.103 36.904 39.000 0.012 0.000 0.966 278 F HN 1.391 nan 8.300 nan 0.000 0.721 279 S N -1.838 113.947 115.700 0.142 0.000 2.611 279 S HA 0.737 5.207 4.470 0.000 0.000 0.268 279 S C -0.744 173.873 174.600 0.028 0.000 1.156 279 S CA -1.575 56.679 58.200 0.090 0.000 0.817 279 S CB 1.633 64.877 63.200 0.074 0.000 1.122 279 S HN 0.122 nan 8.310 nan 0.000 0.466 280 L N 2.533 123.752 121.223 -0.007 0.000 2.485 280 L HA 0.290 4.630 4.340 0.000 0.000 0.275 280 L C -0.834 175.851 176.870 -0.309 0.000 1.207 280 L CA -1.334 53.439 54.840 -0.111 0.000 0.855 280 L CB -0.338 41.697 42.059 -0.041 0.000 1.114 280 L HN 0.661 nan 8.230 nan 0.000 0.485 281 P HA -0.086 nan 4.420 nan 0.000 0.221 281 P C -0.732 176.422 177.300 -0.243 0.000 1.150 281 P CA 1.255 63.926 63.100 -0.715 0.000 0.800 281 P CB 0.225 31.040 31.700 -1.475 0.000 0.787 282 Y N -6.514 113.621 120.300 -0.275 0.000 2.592 282 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 282 Y C 0.821 176.656 175.900 -0.108 0.000 1.136 282 Y CA -1.190 56.814 58.100 -0.160 0.000 1.042 282 Y CB 0.350 38.716 38.460 -0.157 0.000 1.325 282 Y HN -0.381 nan 8.280 nan 0.000 0.457 283 V N 1.394 121.329 119.914 0.035 0.000 2.720 283 V HA -0.208 3.912 4.120 0.000 0.000 0.256 283 V C 1.121 177.142 176.094 -0.121 0.000 1.082 283 V CA 2.399 64.683 62.300 -0.027 0.000 1.101 283 V CB -0.312 31.512 31.823 0.002 0.000 0.693 283 V HN 0.943 nan 8.190 nan 0.000 0.479 284 Q N -1.311 118.379 119.800 -0.183 0.000 2.280 284 Q HA 0.089 4.429 4.340 0.000 0.000 0.201 284 Q C -0.045 175.549 176.000 -0.678 0.000 0.890 284 Q CA -0.380 55.002 55.803 -0.701 0.000 0.947 284 Q CB 0.310 28.428 28.738 -1.033 0.000 1.081 284 Q HN 0.745 nan 8.270 nan 0.000 0.502 285 Y N 0.158 120.005 120.300 -0.756 0.000 2.544 285 Y HA -0.057 4.493 4.550 0.000 0.000 0.330 285 Y C -0.080 175.464 175.900 -0.593 0.000 1.136 285 Y CA 0.036 57.596 58.100 -0.900 0.000 1.417 285 Y CB 0.247 37.960 38.460 -1.245 0.000 1.229 285 Y HN 0.055 nan 8.280 nan 0.000 0.532 286 F N 5.338 124.552 119.950 -1.226 0.000 2.791 286 F HA 0.490 5.017 4.527 0.000 0.000 0.316 286 F C 0.626 175.843 175.800 -0.971 0.000 1.134 286 F CA -0.497 56.807 58.000 -1.161 0.000 1.222 286 F CB -0.113 38.579 39.000 -0.513 0.000 1.034 286 F HN 0.605 nan 8.300 nan 0.000 0.516 287 G N -0.390 107.500 108.800 -1.517 0.000 2.557 287 G HA2 0.460 4.420 3.960 0.000 0.000 0.292 287 G HA3 0.460 4.420 3.960 0.000 0.000 0.292 287 G C 0.777 175.512 174.900 -0.275 0.000 1.237 287 G CA 0.124 44.752 45.100 -0.786 0.000 0.978 287 G HN 0.832 nan 8.290 nan 0.000 0.498 288 G N -1.895 106.897 108.800 -0.014 0.000 4.951 288 G HA2 -0.153 3.808 3.960 0.000 0.000 0.295 288 G HA3 -0.153 3.808 3.960 0.000 0.000 0.295 288 G C -0.025 174.909 174.900 0.057 0.000 1.540 288 G CA 0.642 45.813 45.100 0.118 0.000 1.044 288 G HN 1.736 nan 8.290 nan 0.000 0.731 289 V N 1.508 121.416 119.914 -0.011 0.000 2.686 289 V HA 0.763 4.883 4.120 0.000 0.000 0.306 289 V C 0.053 176.055 176.094 -0.154 0.000 1.065 289 V CA 0.253 62.526 62.300 -0.044 0.000 0.894 289 V CB 1.616 33.409 31.823 -0.051 0.000 1.004 289 V HN 1.768 nan 8.190 nan 0.000 0.424 290 S N 2.700 118.331 115.700 -0.116 0.000 2.607 290 S HA 0.986 5.456 4.470 0.000 0.000 0.273 290 S C -0.808 173.850 174.600 0.097 0.000 1.148 290 S CA -0.357 57.767 58.200 -0.127 0.000 0.833 290 S CB 2.351 65.224 63.200 -0.544 0.000 1.130 290 S HN 1.722 nan 8.310 nan 0.000 0.470 291 A N 0.697 123.635 122.820 0.197 0.000 2.422 291 A HA 0.831 5.152 4.320 0.000 0.000 0.302 291 A C -1.701 176.128 177.584 0.408 0.000 1.041 291 A CA -0.592 51.595 52.037 0.250 0.000 0.708 291 A CB 1.048 20.146 19.000 0.163 0.000 1.257 291 A HN 0.742 nan 8.150 nan 0.000 0.414 292 L N 1.609 123.117 121.223 0.474 0.000 2.408 292 L HA 0.551 4.891 4.340 0.000 0.000 0.268 292 L C 0.795 177.948 176.870 0.472 0.000 0.986 292 L CA -0.077 55.071 54.840 0.513 0.000 0.820 292 L CB 2.187 44.654 42.059 0.682 0.000 1.303 292 L HN 0.865 nan 8.230 nan 0.000 0.411 293 S N 1.477 117.408 115.700 0.386 0.000 2.589 293 S HA 0.166 4.636 4.470 0.000 0.000 0.265 293 S C 1.126 176.009 174.600 0.470 0.000 1.342 293 S CA -0.217 58.201 58.200 0.363 0.000 1.005 293 S CB 0.756 64.112 63.200 0.261 0.000 0.909 293 S HN 0.716 nan 8.310 nan 0.000 0.555 294 K N 0.134 120.845 120.400 0.519 0.000 2.063 294 K HA -0.214 4.106 4.320 0.000 0.000 0.208 294 K C 2.239 179.074 176.600 0.392 0.000 1.048 294 K CA 1.665 58.304 56.287 0.588 0.000 0.928 294 K CB -0.323 32.499 32.500 0.537 0.000 0.713 294 K HN 0.637 nan 8.250 nan 0.000 0.442 295 Q N 1.025 120.993 119.800 0.280 0.000 2.084 295 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 295 Q C 1.915 178.016 176.000 0.168 0.000 0.978 295 Q CA 1.785 57.704 55.803 0.193 0.000 0.844 295 Q CB -0.058 28.767 28.738 0.146 0.000 0.898 295 Q HN 0.390 nan 8.270 nan 0.000 0.426 296 Q N -1.309 118.611 119.800 0.200 0.000 2.096 296 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 296 Q C 1.809 177.890 176.000 0.135 0.000 0.982 296 Q CA 1.578 57.479 55.803 0.164 0.000 0.850 296 Q CB -0.283 28.584 28.738 0.215 0.000 0.901 296 Q HN 0.388 nan 8.270 nan 0.000 0.422 297 F N 0.795 120.755 119.950 0.016 0.000 2.102 297 F HA -0.187 4.340 4.527 0.000 0.000 0.298 297 F C 1.731 177.365 175.800 -0.276 0.000 1.105 297 F CA 1.263 59.144 58.000 -0.199 0.000 1.239 297 F CB -0.024 38.728 39.000 -0.412 0.000 0.991 297 F HN -0.019 nan 8.300 nan 0.000 0.474 298 L N -0.840 120.387 121.223 0.006 0.000 2.093 298 L HA -0.217 4.123 4.340 0.000 0.000 0.208 298 L C 2.273 179.088 176.870 -0.091 0.000 1.085 298 L CA 1.648 56.459 54.840 -0.049 0.000 0.755 298 L CB -1.189 40.929 42.059 0.097 0.000 0.904 298 L HN 0.096 nan 8.230 nan 0.000 0.435 299 T N 0.781 115.308 114.554 -0.045 0.000 2.803 299 T HA -0.138 4.212 4.350 0.000 0.000 0.269 299 T C 1.568 176.213 174.700 -0.092 0.000 1.052 299 T CA 1.486 63.559 62.100 -0.045 0.000 1.136 299 T CB -0.241 68.620 68.868 -0.010 0.000 0.864 299 T HN 0.492 nan 8.240 nan 0.000 0.467 300 I N -1.129 119.343 120.570 -0.163 0.000 3.904 300 I HA 0.409 4.579 4.170 0.000 0.000 0.333 300 I C 0.451 176.419 176.117 -0.248 0.000 1.361 300 I CA -0.276 60.917 61.300 -0.178 0.000 1.116 300 I CB -0.427 37.465 38.000 -0.179 0.000 1.028 300 I HN 0.007 nan 8.210 nan 0.000 0.398 301 N N 2.338 120.867 118.700 -0.284 0.000 2.758 301 N HA -0.148 4.593 4.740 0.000 0.000 0.248 301 N C 0.573 175.793 175.510 -0.484 0.000 1.076 301 N CA 1.001 53.877 53.050 -0.290 0.000 0.696 301 N CB -1.248 37.143 38.487 -0.160 0.000 0.979 301 N HN 1.033 nan 8.380 nan 0.000 0.550 302 G N -1.482 106.725 108.800 -0.988 0.000 2.601 302 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 302 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 302 G C -0.127 174.284 174.900 -0.815 0.000 1.289 302 G CA 0.158 44.236 45.100 -1.703 0.000 0.920 302 G HN 0.405 nan 8.290 nan 0.000 0.571 303 F N 2.277 121.864 119.950 -0.605 0.000 2.411 303 F HA 0.614 5.141 4.527 0.000 0.000 0.324 303 F C -1.222 174.431 175.800 -0.246 0.000 1.086 303 F CA -2.300 55.473 58.000 -0.379 0.000 1.028 303 F CB 0.704 39.505 39.000 -0.332 0.000 1.284 303 F HN 0.346 nan 8.300 nan 0.000 0.501 304 P HA 0.120 nan 4.420 nan 0.000 0.275 304 P C -0.358 176.955 177.300 0.022 0.000 1.228 304 P CA -0.101 63.025 63.100 0.043 0.000 0.786 304 P CB 1.106 32.888 31.700 0.137 0.000 0.927 305 N N 1.701 120.409 118.700 0.012 0.000 2.325 305 N HA -0.032 4.708 4.740 0.000 0.000 0.182 305 N C 0.488 175.896 175.510 -0.170 0.000 1.088 305 N CA 0.490 53.495 53.050 -0.076 0.000 0.879 305 N CB -0.190 38.290 38.487 -0.012 0.000 0.983 305 N HN 0.531 nan 8.380 nan 0.000 0.471 306 N N -0.405 118.273 118.700 -0.036 0.000 2.320 306 N HA -0.003 4.737 4.740 0.000 0.000 0.237 306 N C -1.010 174.393 175.510 -0.178 0.000 1.129 306 N CA -0.280 52.741 53.050 -0.047 0.000 0.854 306 N CB -0.714 37.828 38.487 0.091 0.000 1.083 306 N HN 0.033 nan 8.380 nan 0.000 0.504 307 Y N 0.621 120.721 120.300 -0.333 0.000 2.700 307 Y HA 0.344 4.894 4.550 0.000 0.000 0.333 307 Y C -0.597 175.132 175.900 -0.285 0.000 1.036 307 Y CA -1.083 56.895 58.100 -0.204 0.000 1.287 307 Y CB 0.040 38.384 38.460 -0.194 0.000 1.132 307 Y HN 0.076 nan 8.280 nan 0.000 0.510 308 W N 2.505 123.843 121.300 0.064 0.000 2.390 308 W HA 0.582 5.242 4.660 0.000 0.000 0.312 308 W C 0.588 177.177 176.519 0.117 0.000 1.123 308 W CA -0.128 57.264 57.345 0.078 0.000 1.202 308 W CB 1.232 30.720 29.460 0.047 0.000 1.251 308 W HN 0.817 nan 8.180 nan 0.000 0.511 309 G N 2.011 111.030 108.800 0.364 0.000 2.756 309 G HA2 -0.272 3.688 3.960 0.000 0.000 0.678 309 G HA3 -0.272 3.688 3.960 0.000 0.000 0.678 309 G C -1.036 174.059 174.900 0.324 0.000 1.349 309 G CA -1.121 44.184 45.100 0.343 0.000 0.847 309 G HN 0.745 nan 8.290 nan 0.000 0.548 310 W N 1.065 122.462 121.300 0.162 0.000 2.209 310 W HA 0.476 5.136 4.660 0.000 0.000 0.344 310 W C 0.940 177.518 176.519 0.098 0.000 1.285 310 W CA 2.393 59.816 57.345 0.131 0.000 1.267 310 W CB 0.420 29.945 29.460 0.109 0.000 1.167 310 W HN 2.410 nan 8.180 nan 0.000 0.574 311 G N 2.878 111.145 108.800 -0.888 0.000 2.719 311 G HA2 0.377 4.337 3.960 0.000 0.000 0.686 311 G HA3 0.377 4.337 3.960 0.000 0.000 0.686 311 G C 0.551 175.216 174.900 -0.391 0.000 1.201 311 G CA 0.066 44.611 45.100 -0.925 0.000 0.768 311 G HN 2.112 nan 8.290 nan 0.000 0.629 312 G N 0.574 109.133 108.800 -0.402 0.000 2.353 312 G HA2 -0.243 3.717 3.960 0.000 0.000 0.258 312 G HA3 -0.243 3.717 3.960 0.000 0.000 0.258 312 G C 1.432 176.060 174.900 -0.452 0.000 1.013 312 G CA 1.619 46.580 45.100 -0.232 0.000 0.622 312 G HN 2.245 nan 8.290 nan 0.000 0.535 313 E N 1.975 121.784 120.200 -0.652 0.000 2.150 313 E HA -0.144 4.207 4.350 0.000 0.000 0.193 313 E C 1.811 178.014 176.600 -0.662 0.000 0.985 313 E CA 1.982 57.765 56.400 -1.029 0.000 0.814 313 E CB -0.630 28.630 29.700 -0.734 0.000 0.752 313 E HN 0.575 nan 8.360 nan 0.000 0.466 314 D N 1.397 121.514 120.400 -0.472 0.000 2.144 314 D HA -0.186 4.454 4.640 0.000 0.000 0.200 314 D C 1.330 177.496 176.300 -0.224 0.000 0.978 314 D CA 1.041 54.822 54.000 -0.366 0.000 0.833 314 D CB -0.545 40.045 40.800 -0.351 0.000 0.961 314 D HN 0.134 nan 8.370 nan 0.000 0.470 315 D N 0.800 121.085 120.400 -0.192 0.000 2.144 315 D HA -0.153 4.488 4.640 0.000 0.000 0.200 315 D C 1.697 177.954 176.300 -0.072 0.000 0.978 315 D CA 0.872 54.832 54.000 -0.067 0.000 0.833 315 D CB -0.287 40.492 40.800 -0.034 0.000 0.961 315 D HN 0.332 nan 8.370 nan 0.000 0.470 316 D N 0.847 121.118 120.400 -0.215 0.000 2.123 316 D HA -0.131 4.509 4.640 0.000 0.000 0.196 316 D C 2.309 178.494 176.300 -0.191 0.000 0.992 316 D CA 0.605 54.489 54.000 -0.193 0.000 0.833 316 D CB 0.045 40.604 40.800 -0.402 0.000 0.954 316 D HN 0.187 nan 8.370 nan 0.000 0.455 317 I N 0.239 120.646 120.570 -0.272 0.000 2.179 317 I HA -0.250 3.921 4.170 0.000 0.000 0.242 317 I C 2.444 178.412 176.117 -0.249 0.000 1.088 317 I CA 0.739 61.883 61.300 -0.260 0.000 1.357 317 I CB -0.446 37.311 38.000 -0.404 0.000 1.051 317 I HN 0.018 nan 8.210 nan 0.000 0.409 318 F N 2.489 122.228 119.950 -0.352 0.000 2.065 318 F HA -0.302 4.225 4.527 0.000 0.000 0.298 318 F C 2.353 177.898 175.800 -0.425 0.000 1.112 318 F CA 1.910 59.625 58.000 -0.475 0.000 1.212 318 F CB -0.485 38.303 39.000 -0.352 0.000 0.975 318 F HN 0.083 nan 8.300 nan 0.000 0.476 319 N N 0.763 119.264 118.700 -0.332 0.000 2.104 319 N HA -0.180 4.560 4.740 0.000 0.000 0.190 319 N C 1.937 177.056 175.510 -0.652 0.000 1.024 319 N CA 1.645 54.323 53.050 -0.620 0.000 0.853 319 N CB -0.517 37.759 38.487 -0.352 0.000 1.008 319 N HN 0.414 nan 8.380 nan 0.000 0.424 320 R N 0.570 120.892 120.500 -0.296 0.000 2.083 320 R HA -0.032 4.308 4.340 0.000 0.000 0.237 320 R C 2.352 178.519 176.300 -0.221 0.000 1.137 320 R CA 0.898 56.919 56.100 -0.130 0.000 0.951 320 R CB -0.570 29.668 30.300 -0.103 0.000 0.851 320 R HN 0.225 nan 8.270 nan 0.000 0.434 321 L N 0.188 121.189 121.223 -0.369 0.000 2.017 321 L HA -0.187 4.153 4.340 0.000 0.000 0.208 321 L C 2.462 179.086 176.870 -0.410 0.000 1.073 321 L CA 1.088 55.701 54.840 -0.379 0.000 0.745 321 L CB -0.452 41.296 42.059 -0.519 0.000 0.894 321 L HN 0.035 nan 8.230 nan 0.000 0.432 322 V N -0.787 118.739 119.914 -0.647 0.000 2.358 322 V HA -0.265 3.855 4.120 0.000 0.000 0.246 322 V C 2.136 178.058 176.094 -0.286 0.000 1.047 322 V CA 1.720 63.680 62.300 -0.566 0.000 1.035 322 V CB -0.540 30.788 31.823 -0.826 0.000 0.658 322 V HN 0.306 nan 8.190 nan 0.000 0.452 323 F N -0.569 119.254 119.950 -0.211 0.000 2.408 323 F HA -0.061 4.466 4.527 0.000 0.000 0.300 323 F C 2.102 177.834 175.800 -0.114 0.000 1.090 323 F CA 0.427 58.347 58.000 -0.133 0.000 1.427 323 F CB 0.089 39.024 39.000 -0.108 0.000 1.070 323 F HN 0.025 nan 8.300 nan 0.000 0.549 324 R N 0.346 120.859 120.500 0.022 0.000 2.515 324 R HA 0.201 4.541 4.340 0.000 0.000 0.294 324 R C 1.172 177.454 176.300 -0.031 0.000 1.021 324 R CA 0.515 56.610 56.100 -0.008 0.000 1.081 324 R CB -0.095 30.185 30.300 -0.033 0.000 1.263 324 R HN 0.296 nan 8.270 nan 0.000 0.557 325 G N 1.205 109.980 108.800 -0.042 0.000 2.148 325 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 325 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 325 G C 0.219 175.080 174.900 -0.065 0.000 0.981 325 G CA 0.459 45.533 45.100 -0.044 0.000 0.670 325 G HN 0.251 nan 8.290 nan 0.000 0.528 326 M N 0.417 119.951 119.600 -0.111 0.000 2.613 326 M HA 0.643 5.123 4.480 0.000 0.000 0.301 326 M C 0.688 176.889 176.300 -0.165 0.000 1.205 326 M CA -0.209 55.025 55.300 -0.111 0.000 0.950 326 M CB 2.033 34.567 32.600 -0.110 0.000 1.585 326 M HN 0.524 nan 8.290 nan 0.000 0.490 327 S N 0.358 115.987 115.700 -0.119 0.000 2.632 327 S HA 0.699 5.169 4.470 0.000 0.000 0.289 327 S C -0.823 173.723 174.600 -0.090 0.000 1.115 327 S CA -1.028 57.102 58.200 -0.116 0.000 0.889 327 S CB 1.281 64.454 63.200 -0.046 0.000 1.116 327 S HN 0.484 nan 8.310 nan 0.000 0.486 328 I N 2.526 123.065 120.570 -0.052 0.000 2.352 328 I HA 0.387 4.557 4.170 0.000 0.000 0.290 328 I C 0.709 176.859 176.117 0.054 0.000 1.036 328 I CA -0.098 61.207 61.300 0.008 0.000 1.336 328 I CB 0.810 38.853 38.000 0.072 0.000 1.407 328 I HN 0.815 nan 8.210 nan 0.000 0.497 329 S N 7.979 123.712 115.700 0.055 0.000 2.554 329 S HA 0.648 5.118 4.470 0.000 0.000 0.278 329 S C -0.211 174.367 174.600 -0.037 0.000 1.242 329 S CA -0.534 57.656 58.200 -0.017 0.000 1.051 329 S CB 0.921 64.075 63.200 -0.077 0.000 0.986 329 S HN 0.627 nan 8.310 nan 0.000 0.502 330 R N 2.798 123.254 120.500 -0.072 0.000 2.698 330 R HA 0.510 4.850 4.340 0.000 0.000 0.275 330 R C -2.602 173.633 176.300 -0.108 0.000 1.001 330 R CA -1.700 54.361 56.100 -0.066 0.000 0.896 330 R CB 1.841 32.162 30.300 0.035 0.000 1.218 330 R HN 0.537 nan 8.270 nan 0.000 0.462 331 P HA 0.092 nan 4.420 nan 0.000 0.279 331 P C -1.092 176.196 177.300 -0.021 0.000 1.282 331 P CA -0.555 62.504 63.100 -0.068 0.000 0.788 331 P CB 0.439 32.111 31.700 -0.047 0.000 1.139 332 N N -1.386 117.316 118.700 0.004 0.000 2.424 332 N HA 0.212 4.952 4.740 0.000 0.000 0.257 332 N C 1.221 176.740 175.510 0.016 0.000 1.250 332 N CA -0.098 52.960 53.050 0.013 0.000 0.946 332 N CB -0.291 38.207 38.487 0.019 0.000 1.175 332 N HN 0.383 nan 8.380 nan 0.000 0.477 333 A N 0.559 123.393 122.820 0.023 0.000 1.927 333 A HA -0.181 4.139 4.320 0.000 0.000 0.220 333 A C 2.009 179.615 177.584 0.036 0.000 1.185 333 A CA 2.097 54.155 52.037 0.036 0.000 0.639 333 A CB -1.226 17.799 19.000 0.043 0.000 0.820 333 A HN 0.514 nan 8.150 nan 0.000 0.451 334 V N -0.712 119.211 119.914 0.015 0.000 2.307 334 V HA -0.200 3.920 4.120 0.000 0.000 0.245 334 V C 2.540 178.633 176.094 -0.002 0.000 1.045 334 V CA 1.872 64.170 62.300 -0.003 0.000 1.024 334 V CB -0.757 31.051 31.823 -0.025 0.000 0.651 334 V HN 0.369 nan 8.190 nan 0.000 0.449 335 V N 0.947 120.866 119.914 0.007 0.000 2.407 335 V HA -0.125 3.995 4.120 0.000 0.000 0.248 335 V C 2.289 178.400 176.094 0.029 0.000 1.055 335 V CA 2.003 64.314 62.300 0.018 0.000 1.049 335 V CB -1.051 30.805 31.823 0.056 0.000 0.662 335 V HN 0.624 nan 8.190 nan 0.000 0.455 336 G N -0.565 108.249 108.800 0.025 0.000 3.262 336 G HA2 0.010 3.970 3.960 0.000 0.000 0.228 336 G HA3 0.010 3.970 3.960 0.000 0.000 0.228 336 G C 0.570 175.495 174.900 0.041 0.000 1.197 336 G CA 0.028 45.139 45.100 0.018 0.000 0.819 336 G HN 0.421 nan 8.290 nan 0.000 0.531 337 T N 1.676 116.267 114.554 0.061 0.000 2.867 337 T HA 0.376 4.726 4.350 0.000 0.000 0.297 337 T C 0.076 174.829 174.700 0.088 0.000 0.989 337 T CA 0.709 62.878 62.100 0.116 0.000 1.159 337 T CB 0.878 69.815 68.868 0.115 0.000 0.928 337 T HN 0.054 nan 8.240 nan 0.000 0.538 338 T N 4.839 119.449 114.554 0.092 0.000 2.912 338 T HA 0.445 4.795 4.350 0.000 0.000 0.299 338 T C -0.184 174.546 174.700 0.050 0.000 1.052 338 T CA -0.876 61.263 62.100 0.066 0.000 0.996 338 T CB 1.544 70.454 68.868 0.071 0.000 1.070 338 T HN 0.372 nan 8.240 nan 0.000 0.465 339 R N 1.810 122.351 120.500 0.069 0.000 2.407 339 R HA 0.353 4.693 4.340 0.000 0.000 0.303 339 R C -0.511 175.881 176.300 0.154 0.000 0.981 339 R CA -0.765 55.400 56.100 0.108 0.000 0.905 339 R CB 1.061 31.440 30.300 0.132 0.000 1.099 339 R HN 0.642 nan 8.270 nan 0.000 0.459 340 H N 4.581 123.638 119.070 -0.022 0.000 2.511 340 H HA 0.241 4.797 4.556 0.000 0.000 0.328 340 H C -0.324 174.879 175.328 -0.209 0.000 1.044 340 H CA -0.668 55.313 56.048 -0.112 0.000 1.212 340 H CB 0.870 30.529 29.762 -0.172 0.000 1.428 340 H HN 0.528 nan 8.280 nan 0.000 0.483 341 I N 5.343 125.359 120.570 -0.924 0.000 2.576 341 I HA -0.032 4.138 4.170 0.000 0.000 0.288 341 I C 0.938 176.617 176.117 -0.729 0.000 1.126 341 I CA 0.103 60.782 61.300 -1.033 0.000 1.362 341 I CB -0.087 37.073 38.000 -1.401 0.000 1.419 341 I HN 0.350 nan 8.210 nan 0.000 0.533 342 R N 5.697 125.990 120.500 -0.345 0.000 2.504 342 R HA 0.012 4.352 4.340 0.000 0.000 0.291 342 R C -0.513 175.737 176.300 -0.082 0.000 0.974 342 R CA 0.725 56.725 56.100 -0.167 0.000 1.077 342 R CB 0.044 30.299 30.300 -0.076 0.000 0.926 342 R HN 0.730 nan 8.270 nan 0.000 0.407 343 H N -0.724 118.346 119.070 -0.000 0.000 3.042 343 H HA 0.461 5.018 4.556 0.000 0.000 0.346 343 H C -1.097 174.249 175.328 0.031 0.000 1.294 343 H CA -0.769 55.308 56.048 0.048 0.000 1.141 343 H CB 0.682 30.534 29.762 0.150 0.000 1.872 343 H HN 0.527 nan 8.280 nan 0.000 0.541 344 S N 0.733 116.546 115.700 0.189 0.000 2.669 344 S HA 0.460 4.930 4.470 0.000 0.000 0.270 344 S C 0.120 174.829 174.600 0.182 0.000 1.225 344 S CA -1.195 57.066 58.200 0.102 0.000 0.991 344 S CB 0.840 64.067 63.200 0.045 0.000 0.987 344 S HN 0.723 nan 8.310 nan 0.000 0.552 345 R N 0.931 121.471 120.500 0.066 0.000 2.623 345 R HA 0.175 4.515 4.340 0.000 0.000 0.271 345 R C -0.396 175.910 176.300 0.010 0.000 1.043 345 R CA 0.154 56.277 56.100 0.039 0.000 1.083 345 R CB 0.037 30.323 30.300 -0.023 0.000 0.974 345 R HN 0.650 nan 8.270 nan 0.000 0.436 346 D N 2.338 122.723 120.400 -0.025 0.000 2.210 346 D HA 0.108 4.748 4.640 0.000 0.000 0.249 346 D C -0.077 176.197 176.300 -0.044 0.000 1.062 346 D CA -0.353 53.598 54.000 -0.082 0.000 0.891 346 D CB 1.296 41.988 40.800 -0.180 0.000 1.186 346 D HN 0.086 nan 8.370 nan 0.000 0.432 347 K N 1.508 121.886 120.400 -0.037 0.000 2.168 347 K HA 0.109 4.429 4.320 0.000 0.000 0.258 347 K C 0.594 177.202 176.600 0.014 0.000 1.010 347 K CA -0.406 55.878 56.287 -0.005 0.000 0.929 347 K CB 0.550 33.047 32.500 -0.004 0.000 0.998 347 K HN 0.332 nan 8.250 nan 0.000 0.479 348 K N 0.311 120.742 120.400 0.052 0.000 3.339 348 K HA -0.194 4.126 4.320 0.000 0.000 0.299 348 K C -0.350 176.345 176.600 0.158 0.000 1.270 348 K CA 0.760 57.107 56.287 0.100 0.000 0.875 348 K CB -1.706 30.856 32.500 0.102 0.000 1.298 348 K HN 0.803 nan 8.250 nan 0.000 0.485 349 N N 0.887 119.671 118.700 0.139 0.000 2.622 349 N HA 0.042 4.782 4.740 0.000 0.000 0.293 349 N C -0.847 174.794 175.510 0.219 0.000 1.788 349 N CA -0.174 53.004 53.050 0.213 0.000 0.860 349 N CB 0.619 39.193 38.487 0.146 0.000 1.388 349 N HN -0.003 nan 8.380 nan 0.000 0.496 350 E N 0.508 120.816 120.200 0.180 0.000 2.404 350 E HA 0.207 4.557 4.350 0.000 0.000 0.261 350 E C -2.262 174.480 176.600 0.237 0.000 1.074 350 E CA -1.587 54.906 56.400 0.155 0.000 0.917 350 E CB 0.060 29.828 29.700 0.112 0.000 0.965 350 E HN 0.281 nan 8.360 nan 0.000 0.433 351 P HA -0.054 nan 4.420 nan 0.000 0.263 351 P C -0.183 177.267 177.300 0.250 0.000 1.195 351 P CA 0.167 63.472 63.100 0.341 0.000 0.762 351 P CB 0.245 32.094 31.700 0.249 0.000 0.799 352 N N 5.638 124.480 118.700 0.237 0.000 2.405 352 N HA 0.091 4.831 4.740 0.000 0.000 0.260 352 N C -1.680 173.888 175.510 0.096 0.000 1.152 352 N CA -2.061 51.079 53.050 0.149 0.000 0.948 352 N CB 0.167 38.729 38.487 0.125 0.000 1.111 352 N HN 0.165 nan 8.380 nan 0.000 0.485 353 P HA -0.177 nan 4.420 nan 0.000 0.218 353 P C 0.487 177.875 177.300 0.147 0.000 1.148 353 P CA 1.352 64.544 63.100 0.154 0.000 0.822 353 P CB 0.092 31.869 31.700 0.128 0.000 0.784 354 Q N -0.030 119.814 119.800 0.073 0.000 2.320 354 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 354 Q C 1.756 177.743 176.000 -0.022 0.000 0.910 354 Q CA -0.156 55.678 55.803 0.052 0.000 0.946 354 Q CB -0.406 28.344 28.738 0.019 0.000 1.062 354 Q HN 0.309 nan 8.270 nan 0.000 0.503 355 R N 0.100 120.535 120.500 -0.108 0.000 2.096 355 R HA -0.097 4.243 4.340 0.000 0.000 0.235 355 R C 1.135 177.337 176.300 -0.163 0.000 1.127 355 R CA 1.454 57.444 56.100 -0.183 0.000 0.968 355 R CB -0.728 29.413 30.300 -0.265 0.000 0.861 355 R HN 0.203 nan 8.270 nan 0.000 0.440 356 F N 2.149 122.154 119.950 0.092 0.000 2.146 356 F HA -0.092 4.435 4.527 0.000 0.000 0.298 356 F C 2.121 177.963 175.800 0.070 0.000 1.096 356 F CA 1.256 59.300 58.000 0.073 0.000 1.275 356 F CB -0.208 38.824 39.000 0.053 0.000 1.008 356 F HN -0.006 nan 8.300 nan 0.000 0.480 357 D N 0.021 120.565 120.400 0.240 0.000 2.149 357 D HA -0.086 4.554 4.640 0.000 0.000 0.201 357 D C 2.282 178.715 176.300 0.222 0.000 0.972 357 D CA 0.801 54.926 54.000 0.209 0.000 0.835 357 D CB -0.297 40.613 40.800 0.184 0.000 0.966 357 D HN 0.294 nan 8.370 nan 0.000 0.476 358 R N 0.761 121.334 120.500 0.121 0.000 2.073 358 R HA -0.068 4.272 4.340 0.000 0.000 0.234 358 R C 2.653 179.086 176.300 0.222 0.000 1.134 358 R CA 0.985 57.140 56.100 0.091 0.000 0.952 358 R CB -0.430 29.723 30.300 -0.245 0.000 0.850 358 R HN 0.332 nan 8.270 nan 0.000 0.433 359 I N -2.223 118.482 120.570 0.226 0.000 2.614 359 I HA 0.002 4.172 4.170 0.000 0.000 0.258 359 I C 2.061 178.257 176.117 0.132 0.000 1.189 359 I CA 1.308 62.726 61.300 0.196 0.000 1.462 359 I CB -0.320 37.760 38.000 0.133 0.000 1.092 359 I HN -0.052 nan 8.210 nan 0.000 0.442 360 A N 0.709 123.570 122.820 0.068 0.000 2.119 360 A HA -0.082 4.238 4.320 0.000 0.000 0.217 360 A C 1.376 178.807 177.584 -0.255 0.000 1.153 360 A CA 1.090 53.066 52.037 -0.101 0.000 0.692 360 A CB -0.961 17.916 19.000 -0.206 0.000 0.799 360 A HN 0.699 nan 8.150 nan 0.000 0.458 361 H N -1.798 117.341 119.070 0.115 0.000 2.512 361 H HA 0.180 4.736 4.556 0.000 0.000 0.276 361 H C 1.532 176.920 175.328 0.099 0.000 1.126 361 H CA 0.449 56.547 56.048 0.082 0.000 1.060 361 H CB 0.320 30.109 29.762 0.046 0.000 1.646 361 H HN 0.287 nan 8.280 nan 0.000 0.571 362 T N 0.422 115.126 114.554 0.250 0.000 2.635 362 T HA -0.267 4.083 4.350 0.000 0.000 0.267 362 T C 2.027 176.848 174.700 0.203 0.000 1.040 362 T CA 1.701 63.957 62.100 0.260 0.000 1.156 362 T CB 0.026 69.079 68.868 0.309 0.000 0.863 362 T HN 0.423 nan 8.240 nan 0.000 0.430 363 K N 0.699 121.164 120.400 0.108 0.000 2.089 363 K HA -0.248 4.072 4.320 0.000 0.000 0.210 363 K C 2.083 178.578 176.600 -0.174 0.000 1.048 363 K CA 1.932 57.992 56.287 -0.378 0.000 0.926 363 K CB -0.027 31.796 32.500 -1.128 0.000 0.714 363 K HN 0.442 nan 8.250 nan 0.000 0.448 364 E N -0.730 119.428 120.200 -0.070 0.000 2.060 364 E HA -0.096 4.254 4.350 0.000 0.000 0.189 364 E C 2.033 178.631 176.600 -0.003 0.000 0.974 364 E CA 1.688 58.067 56.400 -0.034 0.000 0.808 364 E CB -0.201 29.502 29.700 0.005 0.000 0.768 364 E HN 0.497 nan 8.360 nan 0.000 0.453 365 T N 0.330 114.907 114.554 0.039 0.000 2.915 365 T HA -0.172 4.178 4.350 0.000 0.000 0.269 365 T C 2.042 176.762 174.700 0.033 0.000 1.071 365 T CA 1.293 63.417 62.100 0.040 0.000 1.132 365 T CB -0.440 68.470 68.868 0.071 0.000 0.878 365 T HN 0.274 nan 8.240 nan 0.000 0.479 366 M N 0.586 120.209 119.600 0.038 0.000 2.346 366 M HA 0.097 4.577 4.480 0.000 0.000 0.263 366 M C 1.969 178.260 176.300 -0.014 0.000 1.064 366 M CA 1.483 56.793 55.300 0.016 0.000 1.083 366 M CB -0.968 31.651 32.600 0.031 0.000 1.399 366 M HN 0.162 nan 8.290 nan 0.000 0.435 367 L N 0.857 122.070 121.223 -0.016 0.000 2.141 367 L HA -0.094 4.246 4.340 0.000 0.000 0.209 367 L C 2.306 179.164 176.870 -0.021 0.000 1.094 367 L CA 1.477 56.302 54.840 -0.025 0.000 0.763 367 L CB -0.402 41.639 42.059 -0.029 0.000 0.908 367 L HN 0.671 nan 8.230 nan 0.000 0.437 368 S N -3.759 111.934 115.700 -0.011 0.000 2.733 368 S HA 0.111 4.582 4.470 0.000 0.000 0.247 368 S C -0.009 174.592 174.600 0.002 0.000 1.043 368 S CA -0.587 57.610 58.200 -0.006 0.000 1.066 368 S CB 0.309 63.507 63.200 -0.004 0.000 1.045 368 S HN 0.212 nan 8.310 nan 0.000 0.586 369 D N 0.315 120.716 120.400 0.003 0.000 2.505 369 D HA 0.684 5.324 4.640 0.000 0.000 0.250 369 D C 0.328 176.625 176.300 -0.006 0.000 1.164 369 D CA 0.423 54.432 54.000 0.014 0.000 0.870 369 D CB 1.106 41.928 40.800 0.037 0.000 1.160 369 D HN 0.383 nan 8.370 nan 0.000 0.549 370 G N 2.328 111.119 108.800 -0.016 0.000 2.553 370 G HA2 -0.103 3.857 3.960 0.000 0.000 0.106 370 G HA3 -0.103 3.857 3.960 0.000 0.000 0.106 370 G C 0.223 175.093 174.900 -0.050 0.000 1.126 370 G CA -0.097 44.968 45.100 -0.058 0.000 1.075 370 G HN 0.441 nan 8.290 nan 0.000 0.472 371 L N 1.911 123.070 121.223 -0.107 0.000 2.079 371 L HA 0.014 4.354 4.340 0.000 0.000 0.210 371 L C 2.449 179.325 176.870 0.011 0.000 1.081 371 L CA 2.971 57.785 54.840 -0.044 0.000 0.752 371 L CB -0.774 41.224 42.059 -0.101 0.000 0.896 371 L HN 0.694 nan 8.230 nan 0.000 0.433 372 N N -1.852 116.842 118.700 -0.011 0.000 2.521 372 N HA -0.071 4.669 4.740 0.000 0.000 0.188 372 N C 1.079 176.599 175.510 0.018 0.000 1.146 372 N CA 0.931 53.985 53.050 0.007 0.000 0.893 372 N CB -0.411 38.073 38.487 -0.006 0.000 0.975 372 N HN 0.452 nan 8.380 nan 0.000 0.451 373 S N -1.540 114.175 115.700 0.025 0.000 2.847 373 S HA 0.236 4.706 4.470 0.000 0.000 0.254 373 S C 0.048 174.685 174.600 0.061 0.000 1.039 373 S CA -0.784 57.438 58.200 0.036 0.000 1.113 373 S CB -0.363 62.857 63.200 0.032 0.000 1.092 373 S HN 0.146 nan 8.310 nan 0.000 0.620 374 L N 4.297 125.567 121.223 0.078 0.000 2.462 374 L HA 0.560 4.900 4.340 0.000 0.000 0.272 374 L C -0.148 176.813 176.870 0.152 0.000 1.166 374 L CA 1.121 56.044 54.840 0.139 0.000 0.880 374 L CB 0.510 42.679 42.059 0.183 0.000 1.142 374 L HN 0.476 nan 8.230 nan 0.000 0.473 375 T N 2.614 117.277 114.554 0.182 0.000 2.912 375 T HA 0.784 5.134 4.350 0.000 0.000 0.299 375 T C -0.838 173.993 174.700 0.219 0.000 1.052 375 T CA -0.467 61.686 62.100 0.088 0.000 0.996 375 T CB 1.541 70.442 68.868 0.053 0.000 1.070 375 T HN 0.756 nan 8.240 nan 0.000 0.465 376 Y N -0.912 119.421 120.300 0.055 0.000 2.814 376 Y HA 0.760 5.310 4.550 0.000 0.000 0.348 376 Y C -1.823 174.110 175.900 0.054 0.000 1.245 376 Y CA -1.290 56.846 58.100 0.060 0.000 1.086 376 Y CB 1.120 39.613 38.460 0.055 0.000 1.373 376 Y HN 0.779 nan 8.280 nan 0.000 0.451 377 Q N 1.412 121.359 119.800 0.245 0.000 2.275 377 Q HA 0.613 4.953 4.340 0.000 0.000 0.266 377 Q C -2.005 174.132 176.000 0.230 0.000 1.002 377 Q CA -0.745 55.142 55.803 0.140 0.000 0.761 377 Q CB 2.286 31.067 28.738 0.071 0.000 1.255 377 Q HN 0.779 nan 8.270 nan 0.000 0.446 378 V N 6.473 126.529 119.914 0.235 0.000 2.555 378 V HA 0.108 4.228 4.120 0.000 0.000 0.286 378 V C 1.008 177.176 176.094 0.124 0.000 1.044 378 V CA 0.347 62.766 62.300 0.198 0.000 1.026 378 V CB 0.677 32.618 31.823 0.197 0.000 0.981 378 V HN 0.882 nan 8.190 nan 0.000 0.480 379 L N 3.041 124.330 121.223 0.110 0.000 2.388 379 L HA 0.356 4.696 4.340 0.000 0.000 0.209 379 L C 0.391 177.301 176.870 0.067 0.000 1.061 379 L CA 0.416 55.306 54.840 0.083 0.000 0.834 379 L CB 0.185 42.295 42.059 0.085 0.000 1.029 379 L HN 0.916 nan 8.230 nan 0.000 0.473 380 D N -1.772 118.669 120.400 0.070 0.000 2.663 380 D HA 0.405 5.045 4.640 0.000 0.000 0.233 380 D C -1.212 175.112 176.300 0.039 0.000 1.240 380 D CA -0.513 53.514 54.000 0.044 0.000 0.774 380 D CB 2.156 42.976 40.800 0.032 0.000 1.443 380 D HN -0.266 nan 8.370 nan 0.000 0.441 381 V N 1.690 121.608 119.914 0.006 0.000 2.443 381 V HA 0.425 4.545 4.120 0.000 0.000 0.293 381 V C -0.679 175.349 176.094 -0.109 0.000 1.021 381 V CA -0.730 61.562 62.300 -0.013 0.000 0.848 381 V CB 1.358 33.193 31.823 0.020 0.000 0.998 381 V HN 0.545 nan 8.190 nan 0.000 0.424 382 Q N 4.401 124.076 119.800 -0.208 0.000 2.278 382 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 382 Q C -0.382 175.297 176.000 -0.536 0.000 0.928 382 Q CA -0.559 54.951 55.803 -0.489 0.000 0.932 382 Q CB 2.061 30.280 28.738 -0.865 0.000 1.221 382 Q HN 0.463 nan 8.270 nan 0.000 0.434 383 R N 3.446 123.668 120.500 -0.464 0.000 2.755 383 R HA 0.253 4.594 4.340 0.000 0.000 0.268 383 R C -0.410 175.669 176.300 -0.369 0.000 1.295 383 R CA -0.299 55.601 56.100 -0.334 0.000 1.379 383 R CB -0.422 29.765 30.300 -0.188 0.000 1.170 383 R HN 0.531 nan 8.270 nan 0.000 0.584 384 Y N 1.446 121.538 120.300 -0.346 0.000 2.281 384 Y HA 0.069 4.619 4.550 0.000 0.000 0.337 384 Y C -0.843 174.921 175.900 -0.226 0.000 1.304 384 Y CA -1.861 56.025 58.100 -0.358 0.000 1.465 384 Y CB 0.272 38.304 38.460 -0.714 0.000 1.350 384 Y HN 0.252 nan 8.280 nan 0.000 0.575 385 P HA -0.175 nan 4.420 nan 0.000 0.215 385 P C 0.769 178.093 177.300 0.040 0.000 1.153 385 P CA 1.737 64.852 63.100 0.025 0.000 0.853 385 P CB 0.195 31.914 31.700 0.031 0.000 0.788 386 L N -3.590 117.722 121.223 0.149 0.000 2.640 386 L HA 0.220 4.561 4.340 0.000 0.000 0.230 386 L C 0.143 177.358 176.870 0.575 0.000 1.123 386 L CA -0.372 54.648 54.840 0.301 0.000 0.900 386 L CB -0.185 42.098 42.059 0.374 0.000 1.146 386 L HN 0.097 nan 8.230 nan 0.000 0.484 387 Y N -4.685 115.710 120.300 0.157 0.000 2.732 387 Y HA 0.405 4.956 4.550 0.000 0.000 0.342 387 Y C -0.977 174.943 175.900 0.032 0.000 1.203 387 Y CA -1.298 56.851 58.100 0.081 0.000 1.092 387 Y CB 0.629 39.130 38.460 0.069 0.000 1.345 387 Y HN -0.343 nan 8.280 nan 0.000 0.458 388 T N 2.950 117.471 114.554 -0.056 0.000 2.758 388 T HA 0.292 4.642 4.350 0.000 0.000 0.285 388 T C -0.998 173.735 174.700 0.056 0.000 0.981 388 T CA -0.539 61.482 62.100 -0.131 0.000 0.965 388 T CB 1.112 69.849 68.868 -0.219 0.000 0.927 388 T HN 0.642 nan 8.240 nan 0.000 0.448 389 Q N 4.109 123.929 119.800 0.034 0.000 2.340 389 Q HA 0.491 4.831 4.340 0.000 0.000 0.259 389 Q C -1.069 174.992 176.000 0.102 0.000 0.964 389 Q CA -0.572 55.320 55.803 0.149 0.000 0.900 389 Q CB 0.547 29.439 28.738 0.256 0.000 1.228 389 Q HN 0.649 nan 8.270 nan 0.000 0.449 390 I N 4.102 124.755 120.570 0.140 0.000 2.306 390 I HA 0.210 4.380 4.170 0.000 0.000 0.288 390 I C -0.300 175.894 176.117 0.129 0.000 1.036 390 I CA -0.475 60.901 61.300 0.127 0.000 1.221 390 I CB 1.581 39.664 38.000 0.138 0.000 1.385 390 I HN 0.541 nan 8.210 nan 0.000 0.472 391 T N 6.103 120.732 114.554 0.125 0.000 2.749 391 T HA 0.372 4.722 4.350 0.000 0.000 0.295 391 T C -0.308 174.468 174.700 0.128 0.000 0.936 391 T CA -0.199 61.986 62.100 0.141 0.000 1.060 391 T CB 1.465 70.415 68.868 0.137 0.000 0.904 391 T HN 0.323 nan 8.240 nan 0.000 0.500 392 V N 3.123 123.114 119.914 0.128 0.000 2.925 392 V HA 0.536 4.656 4.120 0.000 0.000 0.311 392 V C -1.501 174.675 176.094 0.137 0.000 1.104 392 V CA -1.026 61.355 62.300 0.135 0.000 0.954 392 V CB 2.426 34.309 31.823 0.100 0.000 1.022 392 V HN 0.812 nan 8.190 nan 0.000 0.427 393 D N 4.651 125.148 120.400 0.162 0.000 2.396 393 D HA 0.308 4.948 4.640 0.000 0.000 0.225 393 D C 0.735 177.149 176.300 0.190 0.000 1.121 393 D CA -0.270 53.822 54.000 0.154 0.000 0.853 393 D CB 1.110 41.989 40.800 0.131 0.000 1.043 393 D HN 0.641 nan 8.370 nan 0.000 0.500 394 I N 1.086 121.764 120.570 0.179 0.000 3.928 394 I HA 0.473 4.643 4.170 0.000 0.000 0.335 394 I C 0.989 177.281 176.117 0.292 0.000 1.325 394 I CA -0.272 61.152 61.300 0.207 0.000 1.107 394 I CB -0.123 37.934 38.000 0.095 0.000 1.014 394 I HN 0.442 nan 8.210 nan 0.000 0.400 395 G N 2.035 110.982 108.800 0.245 0.000 2.584 395 G HA2 -0.174 3.786 3.960 0.000 0.000 0.229 395 G HA3 -0.174 3.786 3.960 0.000 0.000 0.229 395 G C -0.117 174.898 174.900 0.192 0.000 1.320 395 G CA -0.017 45.211 45.100 0.214 0.000 0.891 395 G HN 0.803 nan 8.290 nan 0.000 0.573 396 T N -1.424 113.099 114.554 -0.052 0.000 2.865 396 T HA 0.819 5.169 4.350 0.000 0.000 0.294 396 T C -2.932 171.208 174.700 -0.933 0.000 1.119 396 T CA -0.538 61.255 62.100 -0.511 0.000 1.007 396 T CB 2.484 71.179 68.868 -0.287 0.000 1.225 396 T HN 0.883 nan 8.240 nan 0.000 0.515 397 P HA 0.273 nan 4.420 nan 0.000 0.275 397 P C 0.214 177.238 177.300 -0.460 0.000 1.228 397 P CA -0.203 62.181 63.100 -1.193 0.000 0.786 397 P CB 1.019 31.907 31.700 -1.352 0.000 0.927 398 S N 0.000 115.560 115.700 -0.233 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 398 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517