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 2ae7_1_A 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 0.000 176.863 176.870 -0.012 0.000 1.165 127 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 128 P HA 0.455 nan 4.420 nan 0.000 0.276 128 P C -0.705 176.590 177.300 -0.009 0.000 1.261 128 P CA -0.516 62.579 63.100 -0.007 0.000 0.800 128 P CB 1.070 32.768 31.700 -0.003 0.000 1.066 129 A N 0.377 123.191 122.820 -0.011 0.000 2.407 129 A HA 0.290 4.610 4.320 -0.000 0.000 0.248 129 A C 0.596 178.177 177.584 -0.006 0.000 1.082 129 A CA -0.495 51.533 52.037 -0.016 0.000 0.785 129 A CB -0.425 18.561 19.000 -0.023 0.000 1.020 129 A HN 0.684 nan 8.150 nan 0.000 0.489 130 c N 2.858 121.456 118.600 -0.003 0.000 2.700 130 c HA 0.390 4.959 4.570 -0.000 0.000 0.397 130 c C -1.368 172.733 174.090 0.017 0.000 1.301 130 c CA -0.489 55.850 56.329 0.017 0.000 2.219 130 c CB -0.456 42.075 42.510 0.035 0.000 2.699 130 c HN 0.772 nan 8.230 nan 0.000 0.669 131 P HA 0.071 nan 4.420 nan 0.000 0.272 131 P C 0.478 177.804 177.300 0.043 0.000 1.230 131 P CA 0.138 63.257 63.100 0.032 0.000 0.788 131 P CB 0.500 32.222 31.700 0.037 0.000 0.949 132 E N 0.580 120.805 120.200 0.041 0.000 2.070 132 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 132 E C 0.452 177.105 176.600 0.089 0.000 1.004 132 E CA 1.250 57.684 56.400 0.056 0.000 0.805 132 E CB 0.211 29.941 29.700 0.050 0.000 0.744 132 E HN 0.558 nan 8.360 nan 0.000 0.451 133 E N 0.153 120.403 120.200 0.084 0.000 2.199 133 E HA 0.186 4.536 4.350 -0.000 0.000 0.269 133 E C -1.404 175.245 176.600 0.083 0.000 0.899 133 E CA -0.490 55.969 56.400 0.098 0.000 0.772 133 E CB 1.713 31.478 29.700 0.108 0.000 1.155 133 E HN 0.018 nan 8.360 nan 0.000 0.408 134 S N 3.946 119.693 115.700 0.077 0.000 2.533 134 S HA 0.152 4.622 4.470 -0.000 0.000 0.282 134 S C -1.505 173.122 174.600 0.044 0.000 1.304 134 S CA -1.120 57.113 58.200 0.055 0.000 1.063 134 S CB 0.798 64.020 63.200 0.037 0.000 0.881 134 S HN 0.501 nan 8.310 nan 0.000 0.493 135 P HA 0.124 nan 4.420 nan 0.000 0.255 135 P C 0.810 178.122 177.300 0.020 0.000 1.248 135 P CA 0.279 63.402 63.100 0.038 0.000 0.807 135 P CB 0.073 31.794 31.700 0.036 0.000 1.150 136 L N -0.992 120.233 121.223 0.003 0.000 2.509 136 L HA 0.124 4.464 4.340 -0.000 0.000 0.222 136 L C 1.257 178.094 176.870 -0.056 0.000 1.123 136 L CA -0.040 54.789 54.840 -0.017 0.000 0.856 136 L CB -0.552 41.499 42.059 -0.013 0.000 0.985 136 L HN -0.107 nan 8.230 nan 0.000 0.456 137 L N 0.808 121.973 121.223 -0.098 0.000 2.485 137 L HA 0.007 4.347 4.340 -0.000 0.000 0.275 137 L C 1.193 177.980 176.870 -0.138 0.000 1.207 137 L CA -0.140 54.568 54.840 -0.221 0.000 0.855 137 L CB 0.672 42.424 42.059 -0.511 0.000 1.114 137 L HN -0.008 nan 8.230 nan 0.000 0.485 138 V N -0.882 118.953 119.914 -0.132 0.000 3.477 138 V HA 0.525 4.644 4.120 -0.000 0.000 0.297 138 V C 0.926 177.038 176.094 0.030 0.000 1.433 138 V CA 0.328 62.612 62.300 -0.027 0.000 1.052 138 V CB -0.423 31.379 31.823 -0.034 0.000 0.895 138 V HN 1.144 nan 8.190 nan 0.000 0.438 139 G N 1.383 110.194 108.800 0.018 0.000 2.531 139 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.274 139 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.274 139 G C -2.444 172.499 174.900 0.072 0.000 1.159 139 G CA -0.077 45.150 45.100 0.212 0.000 0.969 139 G HN 0.599 nan 8.290 nan 0.000 0.554 140 P HA 0.404 nan 4.420 nan 0.000 0.264 140 P C 0.002 177.289 177.300 -0.021 0.000 1.183 140 P CA 0.861 63.964 63.100 0.005 0.000 0.763 140 P CB 0.326 32.024 31.700 -0.004 0.000 0.807 141 M N 1.979 121.552 119.600 -0.045 0.000 2.550 141 M HA 0.399 4.878 4.480 -0.000 0.000 0.292 141 M C -0.618 175.636 176.300 -0.076 0.000 1.221 141 M CA -0.877 54.388 55.300 -0.057 0.000 0.873 141 M CB 1.924 34.481 32.600 -0.071 0.000 1.727 141 M HN 0.027 nan 8.290 nan 0.000 0.459 142 L N 3.486 124.673 121.223 -0.059 0.000 2.281 142 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 142 L C -0.843 175.958 176.870 -0.114 0.000 1.074 142 L CA -0.607 54.188 54.840 -0.075 0.000 0.817 142 L CB 0.358 42.395 42.059 -0.036 0.000 1.168 142 L HN 0.457 nan 8.230 nan 0.000 0.434 143 I N 3.318 123.734 120.570 -0.256 0.000 2.378 143 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 143 I C -0.006 175.751 176.117 -0.600 0.000 0.992 143 I CA -0.387 60.580 61.300 -0.556 0.000 1.154 143 I CB 1.615 39.178 38.000 -0.729 0.000 1.315 143 I HN 0.676 nan 8.210 nan 0.000 0.448 144 E N 5.165 125.065 120.200 -0.500 0.000 2.293 144 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 144 E C -1.043 175.243 176.600 -0.524 0.000 0.879 144 E CA -0.413 55.707 56.400 -0.467 0.000 0.756 144 E CB 2.577 32.222 29.700 -0.092 0.000 1.208 144 E HN 0.414 nan 8.360 nan 0.000 0.428 145 F N 1.473 121.339 119.950 -0.141 0.000 2.805 145 F HA 0.142 4.669 4.527 -0.000 0.000 0.317 145 F C 1.090 176.775 175.800 -0.192 0.000 1.146 145 F CA -0.480 57.222 58.000 -0.497 0.000 1.265 145 F CB 0.353 38.968 39.000 -0.641 0.000 0.992 145 F HN 0.269 nan 8.300 nan 0.000 0.511 146 N N 0.651 119.419 118.700 0.114 0.000 2.187 146 N HA 0.076 4.816 4.740 -0.000 0.000 0.212 146 N C 0.070 175.677 175.510 0.162 0.000 1.152 146 N CA -0.011 53.121 53.050 0.137 0.000 0.872 146 N CB 0.196 38.726 38.487 0.071 0.000 1.025 146 N HN 0.150 nan 8.380 nan 0.000 0.514 147 M N -0.460 119.274 119.600 0.224 0.000 2.598 147 M HA 0.690 5.170 4.480 -0.000 0.000 0.317 147 M C -3.031 173.342 176.300 0.122 0.000 1.179 147 M CA -1.920 53.460 55.300 0.133 0.000 0.936 147 M CB 1.460 34.096 32.600 0.059 0.000 1.713 147 M HN -0.260 nan 8.290 nan 0.000 0.460 148 P HA 0.407 nan 4.420 nan 0.000 0.274 148 P C -1.051 176.132 177.300 -0.195 0.000 1.237 148 P CA -0.321 62.735 63.100 -0.072 0.000 0.793 148 P CB 1.089 32.758 31.700 -0.052 0.000 0.977 149 V N 1.705 121.451 119.914 -0.281 0.000 2.656 149 V HA 0.292 4.411 4.120 -0.000 0.000 0.307 149 V C -0.389 175.577 176.094 -0.213 0.000 1.051 149 V CA -0.359 61.734 62.300 -0.345 0.000 0.893 149 V CB 1.857 33.382 31.823 -0.496 0.000 0.999 149 V HN 0.580 nan 8.190 nan 0.000 0.426 150 D N 3.460 123.760 120.400 -0.167 0.000 2.440 150 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 150 D C 0.816 177.078 176.300 -0.063 0.000 1.084 150 D CA -0.393 53.549 54.000 -0.097 0.000 0.843 150 D CB 1.660 42.415 40.800 -0.075 0.000 1.097 150 D HN 0.384 nan 8.370 nan 0.000 0.531 151 L N 2.730 123.929 121.223 -0.040 0.000 2.191 151 L HA -0.091 4.248 4.340 -0.000 0.000 0.212 151 L C 1.945 178.819 176.870 0.007 0.000 1.103 151 L CA 0.845 55.687 54.840 0.003 0.000 0.769 151 L CB -0.098 41.975 42.059 0.023 0.000 0.908 151 L HN 0.512 nan 8.230 nan 0.000 0.438 152 E N 0.065 120.260 120.200 -0.009 0.000 2.077 152 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 152 E C 2.189 178.786 176.600 -0.005 0.000 0.989 152 E CA 0.994 57.391 56.400 -0.006 0.000 0.800 152 E CB -0.060 29.634 29.700 -0.010 0.000 0.746 152 E HN 0.304 nan 8.360 nan 0.000 0.452 153 L N 0.381 121.598 121.223 -0.010 0.000 2.056 153 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 153 L C 2.367 179.245 176.870 0.015 0.000 1.078 153 L CA 1.068 55.905 54.840 -0.006 0.000 0.749 153 L CB -0.653 41.394 42.059 -0.020 0.000 0.901 153 L HN -0.013 nan 8.230 nan 0.000 0.433 154 V N -0.283 119.650 119.914 0.030 0.000 2.343 154 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 154 V C 2.704 178.810 176.094 0.020 0.000 1.051 154 V CA 1.633 63.975 62.300 0.070 0.000 1.036 154 V CB -1.232 30.662 31.823 0.118 0.000 0.654 154 V HN 0.495 nan 8.190 nan 0.000 0.451 155 A N -0.268 122.555 122.820 0.005 0.000 1.933 155 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 155 A C 2.300 179.869 177.584 -0.025 0.000 1.175 155 A CA 2.009 54.032 52.037 -0.023 0.000 0.628 155 A CB -0.421 18.573 19.000 -0.011 0.000 0.814 155 A HN 0.562 nan 8.150 nan 0.000 0.444 156 K N -0.524 119.869 120.400 -0.011 0.000 2.057 156 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 156 K C 2.151 178.744 176.600 -0.012 0.000 1.050 156 K CA 1.581 57.861 56.287 -0.010 0.000 0.935 156 K CB -0.177 32.319 32.500 -0.006 0.000 0.715 156 K HN 0.621 nan 8.250 nan 0.000 0.439 157 Q N 0.256 120.053 119.800 -0.006 0.000 2.369 157 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 157 Q C 0.175 176.154 176.000 -0.034 0.000 0.963 157 Q CA 0.554 56.352 55.803 -0.010 0.000 0.894 157 Q CB 0.206 28.951 28.738 0.013 0.000 0.965 157 Q HN 0.220 nan 8.270 nan 0.000 0.475 158 N N 0.471 119.142 118.700 -0.047 0.000 2.818 158 N HA 0.137 4.877 4.740 -0.000 0.000 0.301 158 N C -2.286 173.187 175.510 -0.063 0.000 1.821 158 N CA -0.992 52.011 53.050 -0.078 0.000 0.930 158 N CB 1.204 39.609 38.487 -0.137 0.000 1.263 158 N HN 0.043 nan 8.380 nan 0.000 0.487 159 P HA -0.105 nan 4.420 nan 0.000 0.216 159 P C 0.909 178.213 177.300 0.005 0.000 1.150 159 P CA 1.221 64.313 63.100 -0.014 0.000 0.843 159 P CB 0.360 32.057 31.700 -0.005 0.000 0.787 160 N N -0.983 117.740 118.700 0.039 0.000 2.521 160 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 160 N C -0.061 175.551 175.510 0.169 0.000 1.146 160 N CA 0.369 53.493 53.050 0.123 0.000 0.893 160 N CB -0.030 38.612 38.487 0.259 0.000 0.975 160 N HN 0.081 nan 8.380 nan 0.000 0.451 161 V N 2.351 122.295 119.914 0.050 0.000 2.408 161 V HA 0.087 4.206 4.120 -0.000 0.000 0.267 161 V C 0.635 176.709 176.094 -0.034 0.000 1.047 161 V CA -0.383 61.920 62.300 0.004 0.000 0.937 161 V CB 0.613 32.323 31.823 -0.189 0.000 0.999 161 V HN 0.012 nan 8.190 nan 0.000 0.472 162 K N 3.530 123.908 120.400 -0.037 0.000 2.107 162 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 162 K C 0.172 176.735 176.600 -0.062 0.000 1.012 162 K CA -0.928 55.325 56.287 -0.057 0.000 0.920 162 K CB 0.434 32.886 32.500 -0.080 0.000 1.033 162 K HN 0.507 nan 8.250 nan 0.000 0.478 163 M N 1.313 120.876 119.600 -0.061 0.000 2.255 163 M HA -0.039 4.441 4.480 -0.000 0.000 0.356 163 M C 0.843 177.096 176.300 -0.078 0.000 1.338 163 M CA 1.619 56.880 55.300 -0.064 0.000 0.962 163 M CB -0.692 31.868 32.600 -0.067 0.000 1.877 163 M HN 0.873 nan 8.290 nan 0.000 0.463 164 G N 2.697 111.447 108.800 -0.084 0.000 2.175 164 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.244 164 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.244 164 G C 1.005 175.865 174.900 -0.067 0.000 0.982 164 G CA 0.349 45.382 45.100 -0.113 0.000 0.641 164 G HN 2.178 nan 8.290 nan 0.000 0.527 165 G N -0.956 107.851 108.800 0.012 0.000 2.248 165 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.263 165 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.263 165 G C 0.108 175.039 174.900 0.051 0.000 1.082 165 G CA 0.734 45.921 45.100 0.146 0.000 0.863 165 G HN 0.843 nan 8.290 nan 0.000 0.495 166 R N -0.854 119.601 120.500 -0.075 0.000 2.532 166 R HA 0.745 5.085 4.340 -0.000 0.000 0.295 166 R C -0.860 175.302 176.300 -0.230 0.000 0.968 166 R CA -0.796 55.189 56.100 -0.191 0.000 0.916 166 R CB 1.810 32.007 30.300 -0.172 0.000 1.124 166 R HN 0.493 nan 8.270 nan 0.000 0.463 167 Y N -0.259 119.696 120.300 -0.575 0.000 2.521 167 Y HA 0.553 5.102 4.550 -0.000 0.000 0.332 167 Y C -1.887 173.834 175.900 -0.299 0.000 1.121 167 Y CA -0.634 57.200 58.100 -0.443 0.000 1.037 167 Y CB 2.017 40.182 38.460 -0.491 0.000 1.330 167 Y HN 0.756 nan 8.280 nan 0.000 0.452 168 A N 6.338 128.511 122.820 -1.078 0.000 2.520 168 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 168 A C -3.130 173.893 177.584 -0.936 0.000 1.051 168 A CA -1.802 49.820 52.037 -0.692 0.000 0.690 168 A CB 1.606 20.397 19.000 -0.347 0.000 1.281 168 A HN 0.435 nan 8.150 nan 0.000 0.402 169 P HA 0.074 nan 4.420 nan 0.000 0.265 169 P C 0.361 177.562 177.300 -0.165 0.000 1.193 169 P CA -0.035 62.948 63.100 -0.194 0.000 0.765 169 P CB 0.861 32.581 31.700 0.034 0.000 0.823 170 R N 2.543 122.984 120.500 -0.098 0.000 2.119 170 R HA -0.065 4.274 4.340 -0.000 0.000 0.222 170 R C 0.749 177.027 176.300 -0.036 0.000 1.088 170 R CA 1.212 57.269 56.100 -0.071 0.000 0.984 170 R CB 0.029 30.307 30.300 -0.036 0.000 0.884 170 R HN 0.402 nan 8.270 nan 0.000 0.447 171 D N -0.339 120.055 120.400 -0.010 0.000 2.354 171 D HA 0.034 4.673 4.640 -0.000 0.000 0.209 171 D C 0.560 176.859 176.300 -0.002 0.000 1.015 171 D CA 0.527 54.526 54.000 -0.001 0.000 0.867 171 D CB 0.444 41.253 40.800 0.014 0.000 0.933 171 D HN 0.314 nan 8.370 nan 0.000 0.520 172 c N -1.811 116.787 118.600 -0.004 0.000 3.311 172 c HA 0.628 5.198 4.570 -0.000 0.000 0.325 172 c C -0.486 173.598 174.090 -0.010 0.000 1.352 172 c CA -1.113 55.214 56.329 -0.003 0.000 1.308 172 c CB 1.240 43.756 42.510 0.011 0.000 1.619 172 c HN -0.128 nan 8.230 nan 0.000 0.469 173 V N 2.591 122.498 119.914 -0.013 0.000 2.385 173 V HA 0.503 4.623 4.120 -0.000 0.000 0.269 173 V C 0.745 176.828 176.094 -0.018 0.000 1.043 173 V CA 0.427 62.717 62.300 -0.017 0.000 0.906 173 V CB 1.063 32.873 31.823 -0.022 0.000 0.995 173 V HN 1.026 nan 8.190 nan 0.000 0.467 174 S N 7.049 122.747 115.700 -0.003 0.000 2.545 174 S HA 0.356 4.826 4.470 -0.000 0.000 0.275 174 S C -0.794 173.757 174.600 -0.080 0.000 1.299 174 S CA -1.100 57.094 58.200 -0.010 0.000 1.048 174 S CB 1.206 64.458 63.200 0.087 0.000 0.938 174 S HN 0.708 nan 8.310 nan 0.000 0.496 175 P HA 0.060 nan 4.420 nan 0.000 0.245 175 P C -0.501 176.631 177.300 -0.281 0.000 1.206 175 P CA 0.379 63.306 63.100 -0.289 0.000 0.781 175 P CB -0.031 31.431 31.700 -0.396 0.000 0.994 176 H N 1.437 120.532 119.070 0.041 0.000 2.741 176 H HA 0.314 4.869 4.556 -0.000 0.000 0.282 176 H C 0.166 175.563 175.328 0.115 0.000 1.122 176 H CA -0.260 55.822 56.048 0.057 0.000 1.293 176 H CB 0.525 30.319 29.762 0.053 0.000 1.415 176 H HN 0.082 nan 8.280 nan 0.000 0.472 177 K N 3.361 123.883 120.400 0.203 0.000 2.296 177 K HA 0.328 4.648 4.320 -0.000 0.000 0.257 177 K C -0.559 176.209 176.600 0.280 0.000 1.088 177 K CA -0.447 55.998 56.287 0.263 0.000 0.980 177 K CB 1.207 33.785 32.500 0.129 0.000 1.430 177 K HN 0.204 nan 8.250 nan 0.000 0.441 178 V N 1.978 122.084 119.914 0.321 0.000 2.398 178 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 178 V C -0.010 176.055 176.094 -0.048 0.000 1.026 178 V CA -1.055 61.306 62.300 0.101 0.000 0.868 178 V CB 1.424 33.324 31.823 0.128 0.000 0.982 178 V HN 0.715 nan 8.190 nan 0.000 0.443 179 A N 6.276 128.736 122.820 -0.599 0.000 2.271 179 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 179 A C -0.460 176.939 177.584 -0.308 0.000 1.245 179 A CA -0.491 51.089 52.037 -0.762 0.000 0.857 179 A CB 0.335 18.516 19.000 -1.365 0.000 1.175 179 A HN 0.807 nan 8.150 nan 0.000 0.512 180 I N 4.339 124.900 120.570 -0.016 0.000 2.312 180 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 180 I C -0.661 175.474 176.117 0.031 0.000 1.008 180 I CA -0.455 60.863 61.300 0.030 0.000 1.226 180 I CB 0.980 39.099 38.000 0.199 0.000 1.371 180 I HN 0.402 nan 8.210 nan 0.000 0.468 181 I N 7.758 128.289 120.570 -0.065 0.000 2.321 181 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 181 I C 0.049 176.191 176.117 0.042 0.000 0.998 181 I CA -0.512 60.798 61.300 0.016 0.000 1.227 181 I CB 1.208 39.226 38.000 0.030 0.000 1.368 181 I HN 0.425 nan 8.210 nan 0.000 0.466 182 I N 8.349 128.917 120.570 -0.003 0.000 2.382 182 I HA 0.302 4.471 4.170 -0.000 0.000 0.286 182 I C -2.248 173.938 176.117 0.114 0.000 1.002 182 I CA -1.884 59.394 61.300 -0.037 0.000 1.135 182 I CB 2.278 40.102 38.000 -0.293 0.000 1.288 182 I HN 0.272 nan 8.210 nan 0.000 0.448 183 P HA 0.226 nan 4.420 nan 0.000 0.276 183 P C -1.149 176.409 177.300 0.430 0.000 1.230 183 P CA 0.064 63.333 63.100 0.282 0.000 0.776 183 P CB 1.009 32.878 31.700 0.280 0.000 0.888 184 F N 2.962 123.077 119.950 0.274 0.000 2.641 184 F HA 0.636 5.163 4.527 -0.000 0.000 0.308 184 F C -1.041 174.940 175.800 0.303 0.000 1.105 184 F CA -0.835 57.301 58.000 0.227 0.000 0.964 184 F CB 2.288 41.341 39.000 0.088 0.000 1.294 184 F HN 0.314 nan 8.300 nan 0.000 0.442 185 R N 4.758 124.973 120.500 -0.475 0.000 2.937 185 R HA 0.183 4.522 4.340 -0.000 0.000 0.273 185 R C -1.017 174.880 176.300 -0.672 0.000 1.176 185 R CA -0.142 55.766 56.100 -0.320 0.000 1.132 185 R CB 0.748 31.127 30.300 0.132 0.000 1.270 185 R HN 0.984 nan 8.270 nan 0.000 0.425 186 N N 2.822 121.167 118.700 -0.592 0.000 2.738 186 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 186 N C -0.806 174.374 175.510 -0.550 0.000 1.047 186 N CA 0.403 53.212 53.050 -0.401 0.000 0.707 186 N CB 0.033 38.379 38.487 -0.236 0.000 0.937 186 N HN 0.543 nan 8.380 nan 0.000 0.545 187 R N 0.938 120.936 120.500 -0.836 0.000 2.711 187 R HA 0.078 4.418 4.340 -0.000 0.000 0.350 187 R C 0.899 177.196 176.300 -0.005 0.000 1.146 187 R CA -0.317 55.471 56.100 -0.521 0.000 1.190 187 R CB 0.562 30.532 30.300 -0.551 0.000 1.312 187 R HN 0.374 nan 8.270 nan 0.000 0.635 188 Q N 1.291 121.157 119.800 0.111 0.000 2.124 188 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 188 Q C 1.731 177.789 176.000 0.097 0.000 0.977 188 Q CA 1.880 57.814 55.803 0.217 0.000 0.850 188 Q CB 0.227 29.054 28.738 0.148 0.000 0.901 188 Q HN 0.473 nan 8.270 nan 0.000 0.429 189 E N -1.298 118.918 120.200 0.026 0.000 2.047 189 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 189 E C 1.768 178.504 176.600 0.226 0.000 0.987 189 E CA 1.140 57.573 56.400 0.055 0.000 0.799 189 E CB -0.159 29.575 29.700 0.057 0.000 0.752 189 E HN 0.668 nan 8.360 nan 0.000 0.449 190 H N -0.301 118.851 119.070 0.136 0.000 2.353 190 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 190 H C 2.313 177.787 175.328 0.244 0.000 1.090 190 H CA 0.895 57.056 56.048 0.188 0.000 1.327 190 H CB 0.053 29.834 29.762 0.031 0.000 1.383 190 H HN 0.177 nan 8.280 nan 0.000 0.508 191 L N 1.860 123.274 121.223 0.319 0.000 2.079 191 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 191 L C 1.906 178.890 176.870 0.189 0.000 1.081 191 L CA 1.698 56.665 54.840 0.211 0.000 0.752 191 L CB -0.355 41.740 42.059 0.061 0.000 0.896 191 L HN 0.068 nan 8.230 nan 0.000 0.433 192 K N -1.479 118.983 120.400 0.103 0.000 2.057 192 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 192 K C 2.130 178.787 176.600 0.095 0.000 1.049 192 K CA 2.103 58.400 56.287 0.017 0.000 0.931 192 K CB -0.498 31.914 32.500 -0.146 0.000 0.714 192 K HN 0.375 nan 8.250 nan 0.000 0.440 193 Y N -0.633 119.824 120.300 0.261 0.000 2.181 193 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 193 Y C 2.389 178.557 175.900 0.446 0.000 1.146 193 Y CA 1.081 59.410 58.100 0.381 0.000 1.164 193 Y CB -0.339 38.389 38.460 0.447 0.000 0.982 193 Y HN 0.233 nan 8.280 nan 0.000 0.515 194 W N 0.762 122.279 121.300 0.362 0.000 2.318 194 W HA -0.266 4.394 4.660 -0.000 0.000 0.313 194 W C 1.867 178.480 176.519 0.156 0.000 1.221 194 W CA 1.987 59.474 57.345 0.236 0.000 1.266 194 W CB -0.455 29.079 29.460 0.123 0.000 1.150 194 W HN -0.018 nan 8.180 nan 0.000 0.496 195 L N -0.963 120.534 121.223 0.456 0.000 2.056 195 L HA -0.249 4.090 4.340 -0.000 0.000 0.207 195 L C 2.402 179.394 176.870 0.203 0.000 1.078 195 L CA 1.553 56.599 54.840 0.343 0.000 0.749 195 L CB -1.352 40.928 42.059 0.368 0.000 0.901 195 L HN 0.082 nan 8.230 nan 0.000 0.433 196 Y N -0.199 120.120 120.300 0.031 0.000 2.145 196 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 196 Y C 2.307 178.068 175.900 -0.232 0.000 1.145 196 Y CA 1.536 59.558 58.100 -0.129 0.000 1.148 196 Y CB -0.485 37.826 38.460 -0.248 0.000 0.981 196 Y HN 0.056 nan 8.280 nan 0.000 0.507 197 Y N -1.533 118.663 120.300 -0.174 0.000 2.231 197 Y HA -0.144 4.405 4.550 -0.000 0.000 0.294 197 Y C 2.376 177.998 175.900 -0.462 0.000 1.120 197 Y CA 0.528 58.413 58.100 -0.357 0.000 1.141 197 Y CB -0.254 38.093 38.460 -0.188 0.000 1.022 197 Y HN 0.056 nan 8.280 nan 0.000 0.523 198 L N -0.457 120.467 121.223 -0.498 0.000 2.056 198 L HA -0.232 4.107 4.340 -0.000 0.000 0.207 198 L C 2.288 178.820 176.870 -0.563 0.000 1.078 198 L CA 1.835 56.204 54.840 -0.785 0.000 0.749 198 L CB -1.403 39.696 42.059 -1.600 0.000 0.901 198 L HN 0.398 nan 8.230 nan 0.000 0.433 199 H N -0.094 118.775 119.070 -0.334 0.000 2.319 199 H HA -0.121 4.434 4.556 -0.000 0.000 0.297 199 H C -0.293 174.892 175.328 -0.238 0.000 1.097 199 H CA 1.850 57.787 56.048 -0.185 0.000 1.285 199 H CB -1.364 28.373 29.762 -0.041 0.000 1.368 199 H HN 0.250 nan 8.280 nan 0.000 0.495 200 P HA -0.109 nan 4.420 nan 0.000 0.216 200 P C 2.019 179.188 177.300 -0.219 0.000 1.153 200 P CA 0.854 63.844 63.100 -0.182 0.000 0.848 200 P CB 0.081 31.653 31.700 -0.213 0.000 0.787 201 V N -0.479 119.268 119.914 -0.278 0.000 2.295 201 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 201 V C 2.398 178.295 176.094 -0.329 0.000 1.049 201 V CA 1.670 63.785 62.300 -0.308 0.000 1.024 201 V CB -1.287 30.300 31.823 -0.393 0.000 0.648 201 V HN 0.061 nan 8.190 nan 0.000 0.447 202 L N -0.570 120.394 121.223 -0.432 0.000 2.083 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 202 L C 2.627 179.352 176.870 -0.243 0.000 1.083 202 L CA 1.560 56.103 54.840 -0.494 0.000 0.752 202 L CB -0.634 40.797 42.059 -1.046 0.000 0.899 202 L HN 0.373 nan 8.230 nan 0.000 0.433 203 Q N -0.374 119.294 119.800 -0.220 0.000 2.123 203 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 203 Q C 2.352 178.297 176.000 -0.091 0.000 0.966 203 Q CA 1.027 56.663 55.803 -0.280 0.000 0.845 203 Q CB -0.038 28.338 28.738 -0.603 0.000 0.907 203 Q HN 0.411 nan 8.270 nan 0.000 0.439 204 R N 0.597 121.026 120.500 -0.118 0.000 2.148 204 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 204 R C 1.825 178.102 176.300 -0.037 0.000 1.103 204 R CA 0.955 57.011 56.100 -0.073 0.000 0.983 204 R CB -0.018 30.214 30.300 -0.113 0.000 0.874 204 R HN 0.396 nan 8.270 nan 0.000 0.451 205 Q N 0.499 120.271 119.800 -0.047 0.000 2.482 205 Q HA -0.057 4.283 4.340 -0.000 0.000 0.209 205 Q C -0.194 175.863 176.000 0.096 0.000 0.961 205 Q CA 0.179 55.980 55.803 -0.003 0.000 0.945 205 Q CB 0.262 28.974 28.738 -0.042 0.000 1.012 205 Q HN 0.277 nan 8.270 nan 0.000 0.515 206 Q N 0.170 120.061 119.800 0.151 0.000 2.463 206 Q HA -0.191 4.148 4.340 -0.000 0.000 0.299 206 Q C -0.970 175.202 176.000 0.286 0.000 1.353 206 Q CA 0.272 56.218 55.803 0.238 0.000 0.828 206 Q CB -1.851 26.984 28.738 0.161 0.000 1.157 206 Q HN 0.403 nan 8.270 nan 0.000 0.436 207 L N -0.125 121.317 121.223 0.365 0.000 2.360 207 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 207 L C 0.535 177.694 176.870 0.481 0.000 1.057 207 L CA -0.791 54.289 54.840 0.401 0.000 0.803 207 L CB 0.757 43.023 42.059 0.346 0.000 1.207 207 L HN -0.024 nan 8.230 nan 0.000 0.445 208 D N 1.680 122.290 120.400 0.351 0.000 2.485 208 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 208 D C -1.047 175.461 176.300 0.347 0.000 1.112 208 D CA -0.142 53.990 54.000 0.220 0.000 0.911 208 D CB 0.096 40.997 40.800 0.168 0.000 1.019 208 D HN 0.327 nan 8.370 nan 0.000 0.516 209 Y N 0.552 121.001 120.300 0.248 0.000 2.633 209 Y HA 0.867 5.417 4.550 -0.000 0.000 0.339 209 Y C -0.288 175.785 175.900 0.289 0.000 1.045 209 Y CA -1.395 56.877 58.100 0.287 0.000 1.098 209 Y CB 1.386 39.983 38.460 0.230 0.000 1.296 209 Y HN 0.182 nan 8.280 nan 0.000 0.494 210 G N 1.781 110.850 108.800 0.447 0.000 2.682 210 G HA2 0.597 4.557 3.960 -0.000 0.000 0.300 210 G HA3 0.597 4.557 3.960 -0.000 0.000 0.300 210 G C -2.005 173.049 174.900 0.257 0.000 1.391 210 G CA -0.920 44.346 45.100 0.277 0.000 0.990 210 G HN 0.537 nan 8.290 nan 0.000 0.501 211 I N 1.350 121.969 120.570 0.081 0.000 2.336 211 I HA 0.402 4.571 4.170 -0.000 0.000 0.292 211 I C -1.064 174.903 176.117 -0.250 0.000 0.991 211 I CA -1.270 60.077 61.300 0.078 0.000 1.227 211 I CB 0.981 39.115 38.000 0.223 0.000 1.366 211 I HN 0.368 nan 8.210 nan 0.000 0.466 212 Y N 4.719 125.037 120.300 0.030 0.000 2.338 212 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 212 Y C 0.009 175.898 175.900 -0.019 0.000 0.968 212 Y CA -0.896 57.223 58.100 0.031 0.000 1.123 212 Y CB 2.033 40.492 38.460 -0.002 0.000 1.165 212 Y HN 0.181 nan 8.280 nan 0.000 0.452 213 V N 5.691 125.669 119.914 0.106 0.000 2.328 213 V HA 0.304 4.423 4.120 -0.000 0.000 0.278 213 V C -0.275 175.860 176.094 0.068 0.000 1.021 213 V CA -0.666 61.619 62.300 -0.025 0.000 0.838 213 V CB 0.861 32.544 31.823 -0.234 0.000 0.999 213 V HN 0.500 nan 8.190 nan 0.000 0.447 214 I N 4.488 125.126 120.570 0.113 0.000 2.282 214 I HA 0.257 4.426 4.170 -0.000 0.000 0.290 214 I C 0.349 176.588 176.117 0.205 0.000 1.090 214 I CA -0.315 61.063 61.300 0.131 0.000 1.231 214 I CB 0.283 38.339 38.000 0.094 0.000 1.434 214 I HN 0.566 nan 8.210 nan 0.000 0.487 215 N N 5.559 124.387 118.700 0.213 0.000 2.411 215 N HA 0.036 4.776 4.740 -0.000 0.000 0.259 215 N C -0.090 175.572 175.510 0.254 0.000 1.103 215 N CA -0.100 53.153 53.050 0.339 0.000 0.954 215 N CB 0.777 39.444 38.487 0.299 0.000 1.085 215 N HN 0.519 nan 8.380 nan 0.000 0.485 216 Q N 3.217 123.182 119.800 0.275 0.000 2.307 216 Q HA 0.372 4.712 4.340 -0.000 0.000 0.261 216 Q C -0.450 175.666 176.000 0.194 0.000 1.051 216 Q CA -0.751 55.164 55.803 0.187 0.000 0.911 216 Q CB 0.457 29.287 28.738 0.152 0.000 1.227 216 Q HN 0.737 nan 8.270 nan 0.000 0.418 217 A N 3.618 126.534 122.820 0.160 0.000 2.406 217 A HA 0.599 4.919 4.320 -0.000 0.000 0.243 217 A C 0.683 178.349 177.584 0.137 0.000 1.082 217 A CA 0.588 52.711 52.037 0.144 0.000 0.786 217 A CB -0.204 18.871 19.000 0.126 0.000 1.029 217 A HN 1.227 nan 8.150 nan 0.000 0.495 218 G N 0.233 109.104 108.800 0.118 0.000 2.760 218 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.246 218 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.246 218 G C -0.370 174.596 174.900 0.110 0.000 1.359 218 G CA 0.097 45.259 45.100 0.104 0.000 0.861 218 G HN 0.852 nan 8.290 nan 0.000 0.541 219 D N 0.501 120.956 120.400 0.092 0.000 2.623 219 D HA 0.233 4.873 4.640 -0.000 0.000 0.252 219 D C 1.296 177.651 176.300 0.092 0.000 1.294 219 D CA 0.776 54.830 54.000 0.089 0.000 0.824 219 D CB 0.456 41.294 40.800 0.062 0.000 1.070 219 D HN 0.783 nan 8.370 nan 0.000 0.487 220 T N -1.798 112.819 114.554 0.105 0.000 2.862 220 T HA 0.382 4.732 4.350 -0.000 0.000 0.276 220 T C 0.824 175.620 174.700 0.160 0.000 0.974 220 T CA -0.750 61.406 62.100 0.092 0.000 0.966 220 T CB 1.677 70.571 68.868 0.043 0.000 1.072 220 T HN 0.016 nan 8.240 nan 0.000 0.538 221 I N 1.447 122.105 120.570 0.145 0.000 2.906 221 I HA 0.035 4.205 4.170 -0.000 0.000 0.301 221 I C 0.002 176.371 176.117 0.421 0.000 1.221 221 I CA -0.187 61.266 61.300 0.255 0.000 1.435 221 I CB -0.044 38.078 38.000 0.205 0.000 1.345 221 I HN 0.572 nan 8.210 nan 0.000 0.558 222 F N 8.568 128.664 119.950 0.243 0.000 2.553 222 F HA 0.110 4.637 4.527 -0.000 0.000 0.356 222 F C 0.569 176.510 175.800 0.235 0.000 1.142 222 F CA 0.240 58.369 58.000 0.215 0.000 1.322 222 F CB 0.268 39.354 39.000 0.144 0.000 1.126 222 F HN 0.509 nan 8.300 nan 0.000 0.599 223 N N 5.224 123.609 118.700 -0.526 0.000 2.727 223 N HA 0.124 4.863 4.740 -0.000 0.000 0.252 223 N C 0.868 176.003 175.510 -0.625 0.000 1.283 223 N CA -0.318 52.442 53.050 -0.482 0.000 0.782 223 N CB 0.352 38.419 38.487 -0.699 0.000 1.199 223 N HN 0.873 nan 8.380 nan 0.000 0.520 224 R N 1.932 122.169 120.500 -0.437 0.000 2.115 224 R HA -0.191 4.148 4.340 -0.000 0.000 0.239 224 R C 1.515 177.723 176.300 -0.154 0.000 1.133 224 R CA 2.408 58.396 56.100 -0.186 0.000 0.935 224 R CB -0.129 30.251 30.300 0.134 0.000 0.853 224 R HN 0.422 nan 8.270 nan 0.000 0.433 225 A N 0.728 123.447 122.820 -0.169 0.000 1.972 225 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 225 A C 2.110 179.656 177.584 -0.063 0.000 1.169 225 A CA 1.632 53.604 52.037 -0.109 0.000 0.635 225 A CB -0.455 18.438 19.000 -0.178 0.000 0.810 225 A HN 0.460 nan 8.150 nan 0.000 0.446 226 K N -0.304 119.981 120.400 -0.192 0.000 2.097 226 K HA 0.004 4.323 4.320 -0.000 0.000 0.205 226 K C 1.774 178.293 176.600 -0.134 0.000 1.050 226 K CA 0.978 57.161 56.287 -0.173 0.000 0.938 226 K CB -0.267 32.056 32.500 -0.295 0.000 0.718 226 K HN 0.490 nan 8.250 nan 0.000 0.442 227 L N 0.886 122.013 121.223 -0.161 0.000 2.046 227 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 227 L C 2.288 179.152 176.870 -0.009 0.000 1.077 227 L CA 0.962 55.736 54.840 -0.110 0.000 0.747 227 L CB -0.410 41.576 42.059 -0.121 0.000 0.896 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 L N -0.343 120.922 121.223 0.070 0.000 2.042 228 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 228 L C 2.372 179.328 176.870 0.144 0.000 1.076 228 L CA 1.048 56.018 54.840 0.217 0.000 0.749 228 L CB -0.698 41.535 42.059 0.290 0.000 0.893 228 L HN 0.374 nan 8.230 nan 0.000 0.432 229 N N -0.165 118.574 118.700 0.064 0.000 2.166 229 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 229 N C 1.905 177.419 175.510 0.006 0.000 1.019 229 N CA 1.110 54.195 53.050 0.059 0.000 0.856 229 N CB -0.390 38.123 38.487 0.042 0.000 0.993 229 N HN 0.097 nan 8.380 nan 0.000 0.426 230 V N 0.870 120.689 119.914 -0.159 0.000 2.287 230 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 230 V C 2.444 178.415 176.094 -0.205 0.000 1.053 230 V CA 2.067 64.103 62.300 -0.440 0.000 1.027 230 V CB -1.275 30.194 31.823 -0.590 0.000 0.646 230 V HN 0.342 nan 8.190 nan 0.000 0.447 231 G N -0.753 108.002 108.800 -0.075 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 1.561 176.397 174.900 -0.105 0.000 1.168 231 G CA 1.178 46.252 45.100 -0.044 0.000 0.771 231 G HN 0.505 nan 8.290 nan 0.000 0.551 232 F N 1.051 120.838 119.950 -0.271 0.000 2.069 232 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 232 F C 2.839 178.434 175.800 -0.342 0.000 1.113 232 F CA 2.368 60.026 58.000 -0.571 0.000 1.214 232 F CB -0.346 38.041 39.000 -1.022 0.000 0.978 232 F HN 0.235 nan 8.300 nan 0.000 0.474 233 Q N -0.151 119.618 119.800 -0.052 0.000 2.084 233 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 233 Q C 2.160 178.118 176.000 -0.071 0.000 0.978 233 Q CA 1.767 57.547 55.803 -0.039 0.000 0.844 233 Q CB -0.068 28.802 28.738 0.219 0.000 0.898 233 Q HN 0.420 nan 8.270 nan 0.000 0.426 234 E N -0.178 119.987 120.200 -0.059 0.000 2.072 234 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 234 E C 1.869 178.398 176.600 -0.119 0.000 0.982 234 E CA 0.965 57.349 56.400 -0.027 0.000 0.803 234 E CB -0.242 29.463 29.700 0.009 0.000 0.755 234 E HN 0.408 nan 8.360 nan 0.000 0.453 235 A N 1.460 124.077 122.820 -0.340 0.000 1.940 235 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 235 A C 2.336 179.929 177.584 0.016 0.000 1.176 235 A CA 0.999 52.725 52.037 -0.519 0.000 0.631 235 A CB -0.755 17.664 19.000 -0.967 0.000 0.814 235 A HN 0.188 nan 8.150 nan 0.000 0.446 236 L N -0.945 120.250 121.223 -0.045 0.000 2.265 236 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 236 L C 2.303 179.186 176.870 0.022 0.000 1.117 236 L CA 1.375 56.216 54.840 0.002 0.000 0.782 236 L CB -0.300 41.629 42.059 -0.216 0.000 0.914 236 L HN 0.398 nan 8.230 nan 0.000 0.441 237 K N -0.625 119.792 120.400 0.028 0.000 2.296 237 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 237 K C 1.235 177.887 176.600 0.087 0.000 1.048 237 K CA 0.736 57.052 56.287 0.049 0.000 0.966 237 K CB 0.076 32.609 32.500 0.056 0.000 0.754 237 K HN 0.221 nan 8.250 nan 0.000 0.466 238 D N -0.980 119.513 120.400 0.155 0.000 2.216 238 D HA -0.003 4.636 4.640 -0.000 0.000 0.208 238 D C -0.235 176.177 176.300 0.187 0.000 0.960 238 D CA 0.990 55.112 54.000 0.204 0.000 0.861 238 D CB 0.317 41.342 40.800 0.375 0.000 0.985 238 D HN 0.003 nan 8.370 nan 0.000 0.493 239 Y N -0.433 119.806 120.300 -0.102 0.000 2.656 239 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 239 Y C -1.475 174.211 175.900 -0.357 0.000 1.179 239 Y CA -1.391 56.506 58.100 -0.338 0.000 1.050 239 Y CB 1.400 39.455 38.460 -0.675 0.000 1.308 239 Y HN -0.336 nan 8.280 nan 0.000 0.456 240 D N 2.094 121.956 120.400 -0.896 0.000 2.885 240 D HA 0.101 4.741 4.640 -0.000 0.000 0.234 240 D C -1.000 174.971 176.300 -0.548 0.000 1.129 240 D CA 0.363 53.999 54.000 -0.606 0.000 0.991 240 D CB -1.122 39.357 40.800 -0.536 0.000 1.137 240 D HN 0.358 nan 8.370 nan 0.000 0.459 241 Y N -0.181 119.983 120.300 -0.227 0.000 2.497 241 Y HA 0.107 4.657 4.550 -0.000 0.000 0.334 241 Y C 2.109 177.902 175.900 -0.178 0.000 1.199 241 Y CA 0.229 58.202 58.100 -0.211 0.000 1.425 241 Y CB 1.039 39.282 38.460 -0.362 0.000 1.291 241 Y HN 0.180 nan 8.280 nan 0.000 0.562 242 T N -2.232 112.319 114.554 -0.005 0.000 3.111 242 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 242 T C -0.342 174.411 174.700 0.088 0.000 0.983 242 T CA -0.333 61.819 62.100 0.087 0.000 0.900 242 T CB -0.351 68.555 68.868 0.064 0.000 1.132 242 T HN 0.575 nan 8.240 nan 0.000 0.531 243 c N 1.098 119.589 118.600 -0.182 0.000 2.880 243 c HA 0.821 5.391 4.570 -0.000 0.000 0.320 243 c C -2.182 171.520 174.090 -0.647 0.000 1.176 243 c CA -1.137 55.112 56.329 -0.133 0.000 1.390 243 c CB 0.287 42.797 42.510 -0.000 0.000 1.846 243 c HN 0.475 nan 8.230 nan 0.000 0.478 244 F N 4.534 124.459 119.950 -0.042 0.000 2.536 244 F HA 0.569 5.096 4.527 -0.000 0.000 0.322 244 F C 0.033 175.578 175.800 -0.425 0.000 1.144 244 F CA -0.705 57.097 58.000 -0.330 0.000 0.924 244 F CB 1.964 40.675 39.000 -0.481 0.000 1.181 244 F HN 0.340 nan 8.300 nan 0.000 0.438 245 V N 4.312 124.024 119.914 -0.335 0.000 2.394 245 V HA 0.364 4.483 4.120 -0.000 0.000 0.282 245 V C -0.660 175.220 176.094 -0.357 0.000 1.031 245 V CA -0.746 61.426 62.300 -0.214 0.000 0.881 245 V CB 1.164 32.953 31.823 -0.056 0.000 0.982 245 V HN 0.479 nan 8.190 nan 0.000 0.451 246 F N 3.233 123.256 119.950 0.122 0.000 2.361 246 F HA 0.570 5.097 4.527 -0.000 0.000 0.364 246 F C 0.501 176.341 175.800 0.065 0.000 1.117 246 F CA -0.146 57.930 58.000 0.127 0.000 1.071 246 F CB 1.850 40.978 39.000 0.214 0.000 1.188 246 F HN 0.423 nan 8.300 nan 0.000 0.464 247 S N 2.716 118.533 115.700 0.194 0.000 2.532 247 S HA 0.384 4.853 4.470 -0.000 0.000 0.299 247 S C -0.810 173.865 174.600 0.126 0.000 1.105 247 S CA -0.943 57.365 58.200 0.179 0.000 1.018 247 S CB 0.676 64.062 63.200 0.310 0.000 1.021 247 S HN 0.473 nan 8.310 nan 0.000 0.483 248 D N 2.602 123.097 120.400 0.159 0.000 2.400 248 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 248 D C 1.304 177.670 176.300 0.110 0.000 1.157 248 D CA -0.089 54.000 54.000 0.148 0.000 0.889 248 D CB 1.242 42.158 40.800 0.192 0.000 1.199 248 D HN 0.310 nan 8.370 nan 0.000 0.436 249 V N 1.262 121.217 119.914 0.068 0.000 2.970 249 V HA -0.178 3.942 4.120 -0.000 0.000 0.260 249 V C 0.721 176.919 176.094 0.173 0.000 1.100 249 V CA 1.576 63.895 62.300 0.032 0.000 1.122 249 V CB -0.293 31.598 31.823 0.114 0.000 0.721 249 V HN 0.503 nan 8.190 nan 0.000 0.483 250 D N -0.854 119.600 120.400 0.091 0.000 2.424 250 D HA 0.157 4.796 4.640 -0.000 0.000 0.220 250 D C 0.093 176.347 176.300 -0.076 0.000 1.150 250 D CA -0.021 53.886 54.000 -0.156 0.000 0.831 250 D CB -0.273 40.255 40.800 -0.452 0.000 0.981 250 D HN 0.393 nan 8.370 nan 0.000 0.500 251 L N 1.020 122.360 121.223 0.195 0.000 2.325 251 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 251 L C -0.718 176.292 176.870 0.233 0.000 1.004 251 L CA -0.890 54.077 54.840 0.212 0.000 0.823 251 L CB 1.807 44.020 42.059 0.258 0.000 1.236 251 L HN -0.073 nan 8.230 nan 0.000 0.415 252 I N 5.118 125.771 120.570 0.138 0.000 2.406 252 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 252 I C -2.191 173.928 176.117 0.004 0.000 0.999 252 I CA -2.448 58.872 61.300 0.033 0.000 1.124 252 I CB 1.759 39.772 38.000 0.023 0.000 1.289 252 I HN 0.294 nan 8.210 nan 0.000 0.441 253 P HA 0.268 nan 4.420 nan 0.000 0.275 253 P C 0.024 177.276 177.300 -0.078 0.000 1.227 253 P CA -0.320 62.780 63.100 0.001 0.000 0.781 253 P CB 1.275 32.987 31.700 0.020 0.000 0.906 254 M N 0.640 120.219 119.600 -0.034 0.000 2.428 254 M HA 0.123 4.603 4.480 -0.000 0.000 0.239 254 M C 0.608 176.883 176.300 -0.043 0.000 1.121 254 M CA 0.433 55.696 55.300 -0.063 0.000 1.019 254 M CB 0.035 32.619 32.600 -0.027 0.000 1.485 254 M HN 0.340 nan 8.290 nan 0.000 0.484 255 N N 1.066 119.756 118.700 -0.017 0.000 2.500 255 N HA 0.055 4.795 4.740 -0.000 0.000 0.291 255 N C -0.819 174.687 175.510 -0.006 0.000 1.092 255 N CA -0.077 52.981 53.050 0.013 0.000 0.890 255 N CB 1.405 39.931 38.487 0.066 0.000 1.466 255 N HN 0.060 nan 8.380 nan 0.000 0.507 256 D N 1.442 121.796 120.400 -0.077 0.000 2.378 256 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 256 D C 0.671 176.872 176.300 -0.165 0.000 1.012 256 D CA 0.897 54.805 54.000 -0.153 0.000 0.905 256 D CB -0.179 40.492 40.800 -0.214 0.000 0.895 256 D HN 0.509 nan 8.370 nan 0.000 0.532 257 H N -0.382 118.694 119.070 0.010 0.000 2.548 257 H HA 0.068 4.624 4.556 -0.000 0.000 0.265 257 H C 0.279 175.649 175.328 0.070 0.000 0.969 257 H CA 0.135 56.205 56.048 0.037 0.000 1.155 257 H CB 0.105 29.886 29.762 0.030 0.000 1.394 257 H HN 0.107 nan 8.280 nan 0.000 0.570 258 N N 1.783 120.579 118.700 0.161 0.000 2.448 258 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 258 N C -0.646 175.010 175.510 0.244 0.000 1.136 258 N CA -0.100 53.054 53.050 0.173 0.000 0.953 258 N CB 0.242 38.827 38.487 0.163 0.000 1.251 258 N HN 0.106 nan 8.380 nan 0.000 0.502 259 A N 3.909 126.877 122.820 0.246 0.000 2.491 259 A HA 0.077 4.397 4.320 -0.000 0.000 0.261 259 A C -0.442 177.319 177.584 0.296 0.000 1.101 259 A CA 0.016 52.209 52.037 0.259 0.000 0.772 259 A CB -0.270 18.893 19.000 0.271 0.000 1.043 259 A HN 0.662 nan 8.150 nan 0.000 0.501 260 Y N 2.896 123.196 120.300 -0.001 0.000 2.903 260 Y HA 0.344 4.894 4.550 -0.000 0.000 0.387 260 Y C 0.808 176.689 175.900 -0.032 0.000 1.189 260 Y CA -0.190 57.907 58.100 -0.006 0.000 1.856 260 Y CB -0.381 38.042 38.460 -0.063 0.000 1.917 260 Y HN 0.865 nan 8.280 nan 0.000 0.448 261 R N -2.123 118.404 120.500 0.046 0.000 2.781 261 R HA 0.705 5.045 4.340 -0.000 0.000 0.268 261 R C -1.470 174.839 176.300 0.013 0.000 1.047 261 R CA -0.800 55.250 56.100 -0.084 0.000 0.925 261 R CB -0.053 29.962 30.300 -0.474 0.000 1.246 261 R HN 0.037 nan 8.270 nan 0.000 0.456 262 c N 0.431 119.019 118.600 -0.020 0.000 2.382 262 c HA 0.748 5.317 4.570 -0.000 0.000 0.363 262 c C -0.344 173.721 174.090 -0.043 0.000 1.213 262 c CA -0.143 56.266 56.329 0.133 0.000 2.363 262 c CB -0.371 42.241 42.510 0.169 0.000 2.397 262 c HN 0.537 nan 8.230 nan 0.000 0.573 263 F N 0.005 120.022 119.950 0.112 0.000 2.712 263 F HA 0.381 4.907 4.527 -0.000 0.000 0.367 263 F C 1.625 177.490 175.800 0.107 0.000 1.132 263 F CA -0.564 57.500 58.000 0.107 0.000 1.066 263 F CB 0.527 39.581 39.000 0.091 0.000 1.416 263 F HN 0.560 nan 8.300 nan 0.000 0.515 264 S N -1.065 114.813 115.700 0.296 0.000 2.474 264 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 264 S C 0.298 174.996 174.600 0.164 0.000 0.997 264 S CA 0.635 58.946 58.200 0.184 0.000 0.949 264 S CB -0.244 63.044 63.200 0.145 0.000 0.766 264 S HN 0.508 nan 8.310 nan 0.000 0.517 265 Q N 0.904 120.818 119.800 0.190 0.000 2.433 265 Q HA 0.542 4.882 4.340 -0.000 0.000 0.279 265 Q C -3.123 172.978 176.000 0.168 0.000 1.105 265 Q CA -2.548 53.332 55.803 0.128 0.000 0.815 265 Q CB 1.387 30.168 28.738 0.071 0.000 1.403 265 Q HN 0.052 nan 8.270 nan 0.000 0.435 266 P HA 0.020 nan 4.420 nan 0.000 0.264 266 P C -0.554 176.905 177.300 0.266 0.000 1.183 266 P CA 0.182 63.415 63.100 0.222 0.000 0.763 266 P CB 0.464 32.214 31.700 0.082 0.000 0.807 267 R N 2.287 122.995 120.500 0.346 0.000 2.338 267 R HA 0.292 4.632 4.340 -0.000 0.000 0.317 267 R C -0.709 175.763 176.300 0.287 0.000 0.968 267 R CA -0.435 55.798 56.100 0.223 0.000 0.849 267 R CB 0.289 30.669 30.300 0.134 0.000 1.128 267 R HN 0.547 nan 8.270 nan 0.000 0.448 268 H N 5.656 124.808 119.070 0.137 0.000 2.594 268 H HA 0.251 4.806 4.556 -0.000 0.000 0.304 268 H C 0.348 175.624 175.328 -0.087 0.000 1.068 268 H CA -0.354 55.681 56.048 -0.022 0.000 1.308 268 H CB 0.977 30.808 29.762 0.116 0.000 1.409 268 H HN 0.668 nan 8.280 nan 0.000 0.460 269 I N 2.853 123.224 120.570 -0.330 0.000 2.729 269 I HA -0.115 4.055 4.170 -0.000 0.000 0.256 269 I C 1.250 177.172 176.117 -0.326 0.000 1.115 269 I CA 0.339 61.452 61.300 -0.310 0.000 1.446 269 I CB 0.111 37.898 38.000 -0.356 0.000 1.176 269 I HN 0.477 nan 8.210 nan 0.000 0.446 270 S N 2.015 117.477 115.700 -0.396 0.000 4.183 270 S HA 0.143 4.613 4.470 -0.000 0.000 0.195 270 S C 1.106 175.547 174.600 -0.264 0.000 1.421 270 S CA -0.406 57.677 58.200 -0.195 0.000 0.920 270 S CB -0.307 62.877 63.200 -0.025 0.000 1.525 270 S HN 0.291 nan 8.310 nan 0.000 0.447 271 V N -1.232 118.533 119.914 -0.248 0.000 2.788 271 V HA 0.473 4.593 4.120 -0.000 0.000 0.251 271 V C 1.000 177.132 176.094 0.064 0.000 1.068 271 V CA 0.744 62.982 62.300 -0.102 0.000 1.090 271 V CB -0.807 30.976 31.823 -0.067 0.000 0.710 271 V HN 0.848 nan 8.190 nan 0.000 0.467 272 A N 0.885 123.750 122.820 0.076 0.000 2.978 272 A HA 0.758 5.078 4.320 -0.000 0.000 0.341 272 A C -0.209 177.448 177.584 0.122 0.000 1.105 272 A CA -0.478 51.637 52.037 0.130 0.000 0.819 272 A CB 0.020 19.115 19.000 0.159 0.000 1.080 272 A HN 0.434 nan 8.150 nan 0.000 0.476 273 M N 1.503 121.144 119.600 0.068 0.000 2.211 273 M HA 0.156 4.636 4.480 -0.000 0.000 0.356 273 M C 1.097 177.166 176.300 -0.385 0.000 1.216 273 M CA -0.466 54.792 55.300 -0.070 0.000 1.134 273 M CB 1.000 33.561 32.600 -0.064 0.000 1.564 273 M HN 0.737 nan 8.290 nan 0.000 0.463 274 D N 2.558 122.643 120.400 -0.524 0.000 2.149 274 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 274 D C 1.340 177.210 176.300 -0.717 0.000 0.990 274 D CA 1.696 55.052 54.000 -1.073 0.000 0.839 274 D CB -0.443 40.054 40.800 -0.505 0.000 0.948 274 D HN 0.718 nan 8.370 nan 0.000 0.460 275 K N -0.187 119.887 120.400 -0.542 0.000 2.442 275 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 275 K C 0.876 177.107 176.600 -0.615 0.000 1.042 275 K CA 0.703 56.637 56.287 -0.589 0.000 0.958 275 K CB -0.513 31.542 32.500 -0.741 0.000 0.766 275 K HN 0.232 nan 8.250 nan 0.000 0.474 276 F N 0.856 120.628 119.950 -0.298 0.000 2.708 276 F HA 0.324 4.851 4.527 -0.000 0.000 0.300 276 F C 0.811 176.484 175.800 -0.213 0.000 1.118 276 F CA -0.298 57.562 58.000 -0.233 0.000 1.307 276 F CB 1.307 40.165 39.000 -0.236 0.000 0.986 276 F HN 0.248 nan 8.300 nan 0.000 0.522 277 G N 0.155 108.840 108.800 -0.191 0.000 2.198 277 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.257 277 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.257 277 G C 0.269 175.186 174.900 0.028 0.000 1.042 277 G CA -0.079 44.958 45.100 -0.106 0.000 0.791 277 G HN 0.468 nan 8.290 nan 0.000 0.502 278 F N -1.523 118.459 119.950 0.053 0.000 3.091 278 F HA -0.195 4.332 4.527 -0.001 0.000 0.288 278 F C 1.051 176.880 175.800 0.049 0.000 0.907 278 F CA 1.589 59.616 58.000 0.044 0.000 1.028 278 F CB -2.052 36.960 39.000 0.021 0.000 1.022 278 F HN 1.360 nan 8.300 nan 0.000 0.665 279 S N -1.799 113.984 115.700 0.138 0.000 2.615 279 S HA 0.776 5.245 4.470 -0.000 0.000 0.269 279 S C -0.548 174.080 174.600 0.048 0.000 1.161 279 S CA -1.486 56.773 58.200 0.097 0.000 0.817 279 S CB 1.650 64.897 63.200 0.077 0.000 1.131 279 S HN 0.263 nan 8.310 nan 0.000 0.467 280 L N 2.153 123.382 121.223 0.009 0.000 2.456 280 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 280 L C -0.915 175.799 176.870 -0.259 0.000 1.189 280 L CA -1.582 53.205 54.840 -0.088 0.000 0.846 280 L CB 0.455 42.497 42.059 -0.027 0.000 1.111 280 L HN 0.663 nan 8.230 nan 0.000 0.475 281 P HA -0.099 nan 4.420 nan 0.000 0.219 281 P C -0.769 176.454 177.300 -0.129 0.000 1.150 281 P CA 1.316 64.055 63.100 -0.602 0.000 0.814 281 P CB 0.146 31.069 31.700 -1.295 0.000 0.787 282 Y N -4.757 115.387 120.300 -0.261 0.000 2.592 282 Y HA 0.396 4.945 4.550 -0.000 0.000 0.334 282 Y C 1.054 176.890 175.900 -0.108 0.000 1.136 282 Y CA -1.289 56.717 58.100 -0.158 0.000 1.042 282 Y CB 0.319 38.681 38.460 -0.162 0.000 1.325 282 Y HN -0.288 nan 8.280 nan 0.000 0.457 283 V N -1.287 118.636 119.914 0.014 0.000 2.759 283 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 283 V C 0.854 176.853 176.094 -0.159 0.000 1.080 283 V CA 1.910 64.178 62.300 -0.052 0.000 1.101 283 V CB -0.609 31.206 31.823 -0.012 0.000 0.698 283 V HN 0.928 nan 8.190 nan 0.000 0.477 284 Q N -0.832 118.821 119.800 -0.245 0.000 2.246 284 Q HA 0.221 4.561 4.340 -0.000 0.000 0.202 284 Q C 0.049 175.605 176.000 -0.740 0.000 0.883 284 Q CA -0.428 54.932 55.803 -0.740 0.000 0.952 284 Q CB 0.241 28.319 28.738 -1.100 0.000 1.078 284 Q HN 0.776 nan 8.270 nan 0.000 0.493 285 Y N 0.114 119.834 120.300 -0.966 0.000 2.544 285 Y HA -0.046 4.504 4.550 -0.000 0.000 0.330 285 Y C -0.052 175.443 175.900 -0.675 0.000 1.136 285 Y CA -0.008 57.434 58.100 -1.096 0.000 1.417 285 Y CB 0.248 37.899 38.460 -1.349 0.000 1.229 285 Y HN 0.058 nan 8.280 nan 0.000 0.532 286 F N 4.985 124.153 119.950 -1.304 0.000 2.775 286 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 286 F C 0.711 175.909 175.800 -1.003 0.000 1.121 286 F CA -0.426 56.845 58.000 -1.214 0.000 1.206 286 F CB -0.086 38.591 39.000 -0.537 0.000 1.052 286 F HN 0.616 nan 8.300 nan 0.000 0.524 287 G N -0.252 107.644 108.800 -1.505 0.000 2.588 287 G HA2 0.446 4.406 3.960 -0.000 0.000 0.281 287 G HA3 0.446 4.406 3.960 -0.000 0.000 0.281 287 G C 0.795 175.521 174.900 -0.291 0.000 1.236 287 G CA 0.207 44.845 45.100 -0.770 0.000 0.969 287 G HN 0.856 nan 8.290 nan 0.000 0.504 288 G N -1.857 106.929 108.800 -0.023 0.000 4.315 288 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.280 288 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.280 288 G C -0.050 174.878 174.900 0.046 0.000 1.649 288 G CA 0.539 45.706 45.100 0.112 0.000 1.108 288 G HN 1.700 nan 8.290 nan 0.000 0.667 289 V N 1.591 121.492 119.914 -0.023 0.000 2.638 289 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 289 V C 0.154 176.144 176.094 -0.174 0.000 1.052 289 V CA 0.304 62.568 62.300 -0.060 0.000 0.885 289 V CB 1.557 33.340 31.823 -0.065 0.000 0.999 289 V HN 1.800 nan 8.190 nan 0.000 0.424 290 S N 2.727 118.350 115.700 -0.127 0.000 2.638 290 S HA 0.978 5.447 4.470 -0.000 0.000 0.274 290 S C -0.876 173.774 174.600 0.084 0.000 1.157 290 S CA -0.325 57.789 58.200 -0.144 0.000 0.826 290 S CB 2.334 65.213 63.200 -0.535 0.000 1.139 290 S HN 1.771 nan 8.310 nan 0.000 0.474 291 A N 0.804 123.735 122.820 0.185 0.000 2.381 291 A HA 0.785 5.104 4.320 -0.000 0.000 0.299 291 A C -1.696 176.128 177.584 0.399 0.000 1.049 291 A CA -0.542 51.645 52.037 0.249 0.000 0.715 291 A CB 0.903 19.997 19.000 0.156 0.000 1.222 291 A HN 0.728 nan 8.150 nan 0.000 0.428 292 L N 1.911 123.424 121.223 0.482 0.000 2.386 292 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 292 L C 0.896 178.042 176.870 0.459 0.000 0.993 292 L CA -0.106 55.035 54.840 0.502 0.000 0.819 292 L CB 2.127 44.576 42.059 0.651 0.000 1.294 292 L HN 0.846 nan 8.230 nan 0.000 0.414 293 S N 1.502 117.425 115.700 0.372 0.000 2.608 293 S HA 0.169 4.639 4.470 -0.000 0.000 0.261 293 S C 1.122 176.001 174.600 0.465 0.000 1.314 293 S CA -0.232 58.179 58.200 0.353 0.000 0.992 293 S CB 0.708 64.061 63.200 0.254 0.000 0.935 293 S HN 0.712 nan 8.310 nan 0.000 0.564 294 K N 0.256 120.962 120.400 0.509 0.000 2.063 294 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 294 K C 2.359 179.188 176.600 0.382 0.000 1.048 294 K CA 1.670 58.308 56.287 0.586 0.000 0.928 294 K CB -0.345 32.477 32.500 0.537 0.000 0.713 294 K HN 0.811 nan 8.250 nan 0.000 0.442 295 Q N 0.381 120.343 119.800 0.270 0.000 2.119 295 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 295 Q C 2.011 178.102 176.000 0.152 0.000 0.972 295 Q CA 1.563 57.476 55.803 0.182 0.000 0.847 295 Q CB 0.082 28.901 28.738 0.137 0.000 0.903 295 Q HN 0.447 nan 8.270 nan 0.000 0.433 296 Q N -0.566 119.344 119.800 0.184 0.000 2.050 296 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 296 Q C 1.810 177.878 176.000 0.113 0.000 0.980 296 Q CA 1.632 57.522 55.803 0.146 0.000 0.840 296 Q CB -0.178 28.678 28.738 0.197 0.000 0.898 296 Q HN 0.371 nan 8.270 nan 0.000 0.424 297 F N 0.916 120.860 119.950 -0.010 0.000 2.102 297 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 297 F C 1.751 177.365 175.800 -0.310 0.000 1.105 297 F CA 1.252 59.108 58.000 -0.241 0.000 1.239 297 F CB -0.036 38.678 39.000 -0.476 0.000 0.991 297 F HN -0.020 nan 8.300 nan 0.000 0.474 298 L N -0.801 120.399 121.223 -0.037 0.000 2.083 298 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 298 L C 2.288 179.089 176.870 -0.115 0.000 1.083 298 L CA 1.692 56.483 54.840 -0.080 0.000 0.752 298 L CB -1.163 40.946 42.059 0.083 0.000 0.899 298 L HN 0.102 nan 8.230 nan 0.000 0.433 299 T N 0.748 115.264 114.554 -0.063 0.000 2.803 299 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 299 T C 1.563 176.198 174.700 -0.108 0.000 1.052 299 T CA 1.471 63.536 62.100 -0.059 0.000 1.136 299 T CB -0.253 68.603 68.868 -0.020 0.000 0.864 299 T HN 0.484 nan 8.240 nan 0.000 0.467 300 I N -0.988 119.471 120.570 -0.185 0.000 3.861 300 I HA 0.386 4.556 4.170 -0.000 0.000 0.329 300 I C 0.508 176.466 176.117 -0.265 0.000 1.321 300 I CA -0.219 60.962 61.300 -0.197 0.000 1.126 300 I CB -0.483 37.401 38.000 -0.194 0.000 1.018 300 I HN 0.016 nan 8.210 nan 0.000 0.407 301 N N 2.304 120.824 118.700 -0.300 0.000 2.754 301 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 301 N C 0.618 175.832 175.510 -0.494 0.000 1.093 301 N CA 1.005 53.877 53.050 -0.297 0.000 0.699 301 N CB -1.244 37.145 38.487 -0.164 0.000 1.016 301 N HN 1.014 nan 8.380 nan 0.000 0.552 302 G N -1.496 106.714 108.800 -0.983 0.000 2.575 302 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 302 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 302 G C -0.153 174.263 174.900 -0.807 0.000 1.264 302 G CA 0.243 44.301 45.100 -1.737 0.000 0.935 302 G HN 0.397 nan 8.290 nan 0.000 0.568 303 F N 2.568 122.161 119.950 -0.595 0.000 2.450 303 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 303 F C -1.322 174.340 175.800 -0.230 0.000 1.068 303 F CA -2.390 55.394 58.000 -0.359 0.000 1.007 303 F CB 0.919 39.736 39.000 -0.304 0.000 1.251 303 F HN 0.320 nan 8.300 nan 0.000 0.492 304 P HA 0.097 nan 4.420 nan 0.000 0.271 304 P C -0.293 177.026 177.300 0.032 0.000 1.216 304 P CA -0.043 63.097 63.100 0.067 0.000 0.776 304 P CB 1.026 32.849 31.700 0.206 0.000 0.881 305 N N 1.809 120.505 118.700 -0.006 0.000 2.325 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 305 N C 0.665 176.021 175.510 -0.256 0.000 1.088 305 N CA 0.447 53.427 53.050 -0.116 0.000 0.879 305 N CB -0.196 38.258 38.487 -0.055 0.000 0.983 305 N HN 0.528 nan 8.380 nan 0.000 0.471 306 N N -0.373 118.249 118.700 -0.129 0.000 2.320 306 N HA -0.033 4.707 4.740 -0.000 0.000 0.237 306 N C -0.940 174.397 175.510 -0.288 0.000 1.129 306 N CA -0.339 52.595 53.050 -0.192 0.000 0.854 306 N CB -0.829 37.657 38.487 -0.002 0.000 1.083 306 N HN 0.037 nan 8.380 nan 0.000 0.504 307 Y N 0.681 120.778 120.300 -0.339 0.000 2.676 307 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 307 Y C -0.489 175.274 175.900 -0.228 0.000 1.057 307 Y CA -0.985 57.000 58.100 -0.192 0.000 1.314 307 Y CB -0.054 38.295 38.460 -0.184 0.000 1.164 307 Y HN 0.039 nan 8.280 nan 0.000 0.509 308 W N 2.400 123.744 121.300 0.073 0.000 2.351 308 W HA 0.565 5.225 4.660 -0.000 0.000 0.311 308 W C 0.615 177.210 176.519 0.126 0.000 1.168 308 W CA -0.009 57.386 57.345 0.083 0.000 1.200 308 W CB 1.220 30.710 29.460 0.050 0.000 1.221 308 W HN 0.804 nan 8.180 nan 0.000 0.519 309 G N 2.036 111.077 108.800 0.401 0.000 2.756 309 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.678 309 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.678 309 G C -1.141 173.972 174.900 0.353 0.000 1.349 309 G CA -1.118 44.202 45.100 0.367 0.000 0.847 309 G HN 0.745 nan 8.290 nan 0.000 0.548 310 W N 1.109 122.514 121.300 0.174 0.000 2.193 310 W HA 0.493 5.153 4.660 -0.000 0.000 0.338 310 W C 0.897 177.474 176.519 0.098 0.000 1.310 310 W CA 2.181 59.608 57.345 0.138 0.000 1.243 310 W CB 0.498 30.026 29.460 0.112 0.000 1.165 310 W HN 2.397 nan 8.180 nan 0.000 0.566 311 G N 3.014 111.292 108.800 -0.869 0.000 2.785 311 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 311 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 311 G C 0.519 175.150 174.900 -0.449 0.000 1.155 311 G CA 0.041 44.539 45.100 -1.004 0.000 0.760 311 G HN 2.109 nan 8.290 nan 0.000 0.624 312 G N 0.746 109.261 108.800 -0.474 0.000 2.328 312 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 312 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 312 G C 1.424 176.005 174.900 -0.532 0.000 1.014 312 G CA 1.541 46.453 45.100 -0.313 0.000 0.620 312 G HN 2.248 nan 8.290 nan 0.000 0.530 313 E N 2.076 121.844 120.200 -0.720 0.000 2.153 313 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 313 E C 1.805 177.991 176.600 -0.690 0.000 0.988 313 E CA 2.017 57.776 56.400 -1.069 0.000 0.811 313 E CB -0.635 28.615 29.700 -0.750 0.000 0.746 313 E HN 0.586 nan 8.360 nan 0.000 0.466 314 D N 1.282 121.386 120.400 -0.492 0.000 2.144 314 D HA -0.184 4.455 4.640 -0.000 0.000 0.200 314 D C 1.304 177.457 176.300 -0.244 0.000 0.978 314 D CA 1.027 54.801 54.000 -0.377 0.000 0.833 314 D CB -0.543 40.049 40.800 -0.347 0.000 0.961 314 D HN 0.125 nan 8.370 nan 0.000 0.470 315 D N 0.761 121.031 120.400 -0.217 0.000 2.149 315 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 315 D C 1.696 177.938 176.300 -0.096 0.000 0.972 315 D CA 0.789 54.733 54.000 -0.093 0.000 0.835 315 D CB -0.256 40.508 40.800 -0.061 0.000 0.966 315 D HN 0.341 nan 8.370 nan 0.000 0.476 316 D N 0.837 121.090 120.400 -0.245 0.000 2.117 316 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 316 D C 2.297 178.483 176.300 -0.189 0.000 0.987 316 D CA 0.574 54.454 54.000 -0.200 0.000 0.829 316 D CB 0.064 40.617 40.800 -0.413 0.000 0.961 316 D HN 0.183 nan 8.370 nan 0.000 0.460 317 I N 0.286 120.688 120.570 -0.281 0.000 2.226 317 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 317 I C 2.437 178.407 176.117 -0.245 0.000 1.100 317 I CA 0.736 61.877 61.300 -0.265 0.000 1.374 317 I CB -0.425 37.322 38.000 -0.421 0.000 1.057 317 I HN 0.024 nan 8.210 nan 0.000 0.413 318 F N 2.427 122.161 119.950 -0.360 0.000 2.095 318 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 318 F C 2.318 177.857 175.800 -0.434 0.000 1.104 318 F CA 1.821 59.535 58.000 -0.477 0.000 1.232 318 F CB -0.437 38.346 39.000 -0.361 0.000 0.987 318 F HN 0.076 nan 8.300 nan 0.000 0.475 319 N N 0.813 119.354 118.700 -0.265 0.000 2.104 319 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 319 N C 1.934 177.069 175.510 -0.626 0.000 1.024 319 N CA 1.656 54.377 53.050 -0.549 0.000 0.853 319 N CB -0.522 37.822 38.487 -0.239 0.000 1.008 319 N HN 0.398 nan 8.380 nan 0.000 0.424 320 R N 0.532 120.862 120.500 -0.282 0.000 2.083 320 R HA -0.031 4.309 4.340 -0.000 0.000 0.237 320 R C 2.335 178.496 176.300 -0.232 0.000 1.137 320 R CA 0.915 56.933 56.100 -0.137 0.000 0.951 320 R CB -0.557 29.680 30.300 -0.105 0.000 0.851 320 R HN 0.236 nan 8.270 nan 0.000 0.434 321 L N 0.187 121.180 121.223 -0.384 0.000 2.017 321 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 321 L C 2.479 179.092 176.870 -0.428 0.000 1.073 321 L CA 1.080 55.682 54.840 -0.396 0.000 0.745 321 L CB -0.532 41.205 42.059 -0.538 0.000 0.894 321 L HN 0.034 nan 8.230 nan 0.000 0.432 322 V N -0.540 118.969 119.914 -0.675 0.000 2.343 322 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 322 V C 2.118 178.030 176.094 -0.303 0.000 1.051 322 V CA 1.844 63.783 62.300 -0.601 0.000 1.036 322 V CB -0.592 30.706 31.823 -0.875 0.000 0.654 322 V HN 0.311 nan 8.190 nan 0.000 0.451 323 F N -0.680 119.144 119.950 -0.210 0.000 2.641 323 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 323 F C 1.950 177.680 175.800 -0.117 0.000 1.146 323 F CA 0.300 58.219 58.000 -0.134 0.000 1.464 323 F CB 0.114 39.049 39.000 -0.109 0.000 1.101 323 F HN 0.027 nan 8.300 nan 0.000 0.585 324 R N 0.225 120.734 120.500 0.016 0.000 2.613 324 R HA 0.225 4.565 4.340 -0.000 0.000 0.361 324 R C 1.071 177.348 176.300 -0.039 0.000 1.072 324 R CA 0.399 56.491 56.100 -0.013 0.000 1.089 324 R CB 0.168 30.445 30.300 -0.037 0.000 1.343 324 R HN 0.254 nan 8.270 nan 0.000 0.571 325 G N 1.362 110.133 108.800 -0.048 0.000 2.153 325 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 325 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 325 G C 0.222 175.077 174.900 -0.076 0.000 0.994 325 G CA 0.564 45.632 45.100 -0.052 0.000 0.698 325 G HN 0.245 nan 8.290 nan 0.000 0.521 326 M N 0.252 119.775 119.600 -0.128 0.000 2.613 326 M HA 0.654 5.134 4.480 -0.000 0.000 0.301 326 M C 0.663 176.851 176.300 -0.186 0.000 1.205 326 M CA -0.237 54.985 55.300 -0.129 0.000 0.950 326 M CB 2.046 34.569 32.600 -0.127 0.000 1.585 326 M HN 0.522 nan 8.290 nan 0.000 0.490 327 S N 0.160 115.776 115.700 -0.140 0.000 2.632 327 S HA 0.694 5.164 4.470 -0.000 0.000 0.289 327 S C -0.861 173.675 174.600 -0.107 0.000 1.115 327 S CA -1.049 57.070 58.200 -0.135 0.000 0.889 327 S CB 1.281 64.445 63.200 -0.061 0.000 1.116 327 S HN 0.466 nan 8.310 nan 0.000 0.486 328 I N 2.409 122.938 120.570 -0.069 0.000 2.371 328 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 328 I C 0.705 176.846 176.117 0.041 0.000 1.028 328 I CA -0.111 61.188 61.300 -0.003 0.000 1.345 328 I CB 0.918 38.957 38.000 0.066 0.000 1.407 328 I HN 0.826 nan 8.210 nan 0.000 0.501 329 S N 7.827 123.553 115.700 0.043 0.000 2.541 329 S HA 0.697 5.166 4.470 -0.000 0.000 0.283 329 S C -0.274 174.297 174.600 -0.049 0.000 1.196 329 S CA -0.565 57.615 58.200 -0.033 0.000 1.062 329 S CB 1.013 64.150 63.200 -0.104 0.000 1.009 329 S HN 0.636 nan 8.310 nan 0.000 0.502 330 R N 2.651 123.100 120.500 -0.085 0.000 2.668 330 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 330 R C -2.658 173.578 176.300 -0.107 0.000 1.019 330 R CA -1.657 54.399 56.100 -0.074 0.000 0.894 330 R CB 1.779 32.098 30.300 0.031 0.000 1.228 330 R HN 0.530 nan 8.270 nan 0.000 0.460 331 P HA 0.050 nan 4.420 nan 0.000 0.277 331 P C -0.926 176.362 177.300 -0.021 0.000 1.271 331 P CA -0.539 62.526 63.100 -0.058 0.000 0.795 331 P CB 0.510 32.194 31.700 -0.028 0.000 1.101 332 N N -0.847 117.851 118.700 -0.003 0.000 2.354 332 N HA 0.056 4.796 4.740 -0.000 0.000 0.246 332 N C 1.003 176.523 175.510 0.017 0.000 1.285 332 N CA -0.346 52.708 53.050 0.007 0.000 0.925 332 N CB 0.583 39.072 38.487 0.005 0.000 1.174 332 N HN 0.383 nan 8.380 nan 0.000 0.478 333 A N 0.734 123.570 122.820 0.026 0.000 2.070 333 A HA -0.055 4.264 4.320 -0.000 0.000 0.220 333 A C 2.100 179.712 177.584 0.046 0.000 1.159 333 A CA 1.043 53.106 52.037 0.044 0.000 0.656 333 A CB -0.561 18.471 19.000 0.054 0.000 0.800 333 A HN 0.513 nan 8.150 nan 0.000 0.453 334 V N -0.953 118.976 119.914 0.024 0.000 2.331 334 V HA -0.151 3.968 4.120 -0.000 0.000 0.242 334 V C 2.511 178.620 176.094 0.025 0.000 1.034 334 V CA 1.692 64.000 62.300 0.013 0.000 1.027 334 V CB -0.639 31.179 31.823 -0.008 0.000 0.667 334 V HN 0.330 nan 8.190 nan 0.000 0.457 335 V N 1.121 121.051 119.914 0.026 0.000 2.490 335 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 335 V C 2.308 178.436 176.094 0.057 0.000 1.061 335 V CA 2.075 64.405 62.300 0.049 0.000 1.064 335 V CB -1.119 30.737 31.823 0.054 0.000 0.670 335 V HN 0.628 nan 8.190 nan 0.000 0.461 336 G N -0.697 108.129 108.800 0.043 0.000 3.181 336 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.219 336 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.219 336 G C 0.603 175.539 174.900 0.060 0.000 1.182 336 G CA 0.069 45.191 45.100 0.036 0.000 0.791 336 G HN 0.436 nan 8.290 nan 0.000 0.537 337 T N 1.617 116.220 114.554 0.083 0.000 2.902 337 T HA 0.368 4.718 4.350 -0.000 0.000 0.301 337 T C 0.096 174.864 174.700 0.114 0.000 1.012 337 T CA 0.728 62.908 62.100 0.134 0.000 1.151 337 T CB 0.898 69.839 68.868 0.121 0.000 0.946 337 T HN 0.048 nan 8.240 nan 0.000 0.542 338 T N 4.504 119.137 114.554 0.132 0.000 2.912 338 T HA 0.444 4.793 4.350 -0.000 0.000 0.299 338 T C -0.261 174.498 174.700 0.099 0.000 1.052 338 T CA -0.876 61.284 62.100 0.100 0.000 0.996 338 T CB 1.563 70.487 68.868 0.093 0.000 1.070 338 T HN 0.375 nan 8.240 nan 0.000 0.465 339 R N 1.782 122.345 120.500 0.105 0.000 2.346 339 R HA 0.342 4.682 4.340 -0.000 0.000 0.311 339 R C -0.486 175.904 176.300 0.150 0.000 0.983 339 R CA -0.747 55.441 56.100 0.146 0.000 0.880 339 R CB 1.079 31.500 30.300 0.202 0.000 1.100 339 R HN 0.645 nan 8.270 nan 0.000 0.453 340 H N 4.493 123.543 119.070 -0.032 0.000 2.476 340 H HA 0.247 4.803 4.556 -0.000 0.000 0.328 340 H C -0.339 174.854 175.328 -0.226 0.000 1.073 340 H CA -0.687 55.284 56.048 -0.130 0.000 1.229 340 H CB 0.890 30.543 29.762 -0.181 0.000 1.432 340 H HN 0.507 nan 8.280 nan 0.000 0.477 341 I N 6.258 126.283 120.570 -0.907 0.000 2.494 341 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 341 I C 0.897 176.611 176.117 -0.672 0.000 1.106 341 I CA 0.075 60.783 61.300 -0.987 0.000 1.369 341 I CB 0.102 37.286 38.000 -1.361 0.000 1.410 341 I HN 0.405 nan 8.210 nan 0.000 0.523 342 R N 5.442 125.765 120.500 -0.296 0.000 2.583 342 R HA 0.109 4.449 4.340 -0.000 0.000 0.274 342 R C -0.438 175.824 176.300 -0.064 0.000 0.998 342 R CA 0.393 56.405 56.100 -0.146 0.000 1.081 342 R CB 0.082 30.345 30.300 -0.062 0.000 0.940 342 R HN 0.695 nan 8.270 nan 0.000 0.413 343 H N -1.839 117.223 119.070 -0.014 0.000 3.014 343 H HA 0.385 4.941 4.556 -0.000 0.000 0.337 343 H C -1.094 174.249 175.328 0.026 0.000 1.320 343 H CA -1.031 55.041 56.048 0.039 0.000 1.128 343 H CB 0.754 30.599 29.762 0.137 0.000 1.862 343 H HN 0.526 nan 8.280 nan 0.000 0.536 344 S N 0.493 116.311 115.700 0.196 0.000 2.730 344 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 344 S C 0.029 174.736 174.600 0.178 0.000 1.153 344 S CA -1.248 57.010 58.200 0.097 0.000 0.995 344 S CB 1.007 64.232 63.200 0.042 0.000 1.058 344 S HN 0.714 nan 8.310 nan 0.000 0.552 345 R N 1.182 121.717 120.500 0.058 0.000 2.570 345 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 345 R C -0.350 175.955 176.300 0.008 0.000 1.039 345 R CA 0.159 56.278 56.100 0.032 0.000 1.065 345 R CB 0.016 30.297 30.300 -0.031 0.000 0.964 345 R HN 0.674 nan 8.270 nan 0.000 0.428 346 D N 2.617 123.003 120.400 -0.023 0.000 2.283 346 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 346 D C 0.092 176.365 176.300 -0.044 0.000 1.072 346 D CA -0.220 53.733 54.000 -0.079 0.000 0.929 346 D CB 1.255 41.948 40.800 -0.179 0.000 1.182 346 D HN 0.082 nan 8.370 nan 0.000 0.433 347 K N 1.271 121.648 120.400 -0.039 0.000 2.202 347 K HA 0.079 4.399 4.320 -0.000 0.000 0.264 347 K C 0.458 177.069 176.600 0.018 0.000 1.010 347 K CA -0.390 55.894 56.287 -0.005 0.000 0.940 347 K CB 0.772 33.270 32.500 -0.003 0.000 0.983 347 K HN 0.349 nan 8.250 nan 0.000 0.475 348 K N 0.475 120.908 120.400 0.055 0.000 3.339 348 K HA -0.202 4.118 4.320 -0.000 0.000 0.299 348 K C -0.306 176.398 176.600 0.174 0.000 1.270 348 K CA 0.762 57.113 56.287 0.107 0.000 0.875 348 K CB -1.760 30.809 32.500 0.115 0.000 1.298 348 K HN 0.770 nan 8.250 nan 0.000 0.485 349 N N 0.871 119.661 118.700 0.150 0.000 2.628 349 N HA 0.067 4.807 4.740 -0.000 0.000 0.299 349 N C -0.995 174.649 175.510 0.224 0.000 1.834 349 N CA -0.248 52.941 53.050 0.230 0.000 0.871 349 N CB 0.679 39.264 38.487 0.163 0.000 1.377 349 N HN 0.093 nan 8.380 nan 0.000 0.493 350 E N 0.851 121.161 120.200 0.184 0.000 2.413 350 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 350 E C -2.323 174.417 176.600 0.233 0.000 1.015 350 E CA -1.678 54.814 56.400 0.153 0.000 0.916 350 E CB 0.492 30.262 29.700 0.116 0.000 0.947 350 E HN 0.237 nan 8.360 nan 0.000 0.440 351 P HA -0.084 nan 4.420 nan 0.000 0.261 351 P C -0.870 176.593 177.300 0.272 0.000 1.173 351 P CA 0.248 63.560 63.100 0.353 0.000 0.760 351 P CB 0.312 32.156 31.700 0.239 0.000 0.783 352 N N 5.447 124.309 118.700 0.271 0.000 2.402 352 N HA 0.097 4.837 4.740 -0.000 0.000 0.252 352 N C -1.682 173.907 175.510 0.131 0.000 1.118 352 N CA -2.133 51.025 53.050 0.180 0.000 0.945 352 N CB 0.183 38.767 38.487 0.162 0.000 1.147 352 N HN 0.173 nan 8.380 nan 0.000 0.495 353 P HA -0.160 nan 4.420 nan 0.000 0.218 353 P C 0.500 177.902 177.300 0.170 0.000 1.148 353 P CA 1.238 64.443 63.100 0.175 0.000 0.822 353 P CB 0.104 31.888 31.700 0.140 0.000 0.784 354 Q N 0.108 119.967 119.800 0.099 0.000 2.280 354 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 354 Q C 1.726 177.738 176.000 0.020 0.000 0.903 354 Q CA -0.151 55.697 55.803 0.074 0.000 0.948 354 Q CB -0.382 28.375 28.738 0.032 0.000 1.058 354 Q HN 0.325 nan 8.270 nan 0.000 0.493 355 R N 0.047 120.522 120.500 -0.041 0.000 2.092 355 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 355 R C 1.134 177.368 176.300 -0.109 0.000 1.119 355 R CA 1.325 57.356 56.100 -0.114 0.000 0.970 355 R CB -0.713 29.450 30.300 -0.229 0.000 0.864 355 R HN 0.191 nan 8.270 nan 0.000 0.440 356 F N 1.875 121.887 119.950 0.104 0.000 2.186 356 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 356 F C 2.140 177.992 175.800 0.087 0.000 1.090 356 F CA 1.586 59.635 58.000 0.082 0.000 1.307 356 F CB -0.380 38.656 39.000 0.060 0.000 1.019 356 F HN 0.164 nan 8.300 nan 0.000 0.489 357 D N 0.007 120.561 120.400 0.257 0.000 2.123 357 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 357 D C 2.260 178.700 176.300 0.233 0.000 0.976 357 D CA 1.022 55.155 54.000 0.223 0.000 0.831 357 D CB 0.044 40.948 40.800 0.173 0.000 0.974 357 D HN 0.036 nan 8.370 nan 0.000 0.469 358 R N 0.166 120.743 120.500 0.128 0.000 2.096 358 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 358 R C 2.500 178.940 176.300 0.233 0.000 1.127 358 R CA 1.414 57.571 56.100 0.094 0.000 0.968 358 R CB -0.565 29.584 30.300 -0.252 0.000 0.861 358 R HN 0.494 nan 8.270 nan 0.000 0.440 359 I N -2.588 118.125 120.570 0.238 0.000 3.001 359 I HA 0.067 4.237 4.170 -0.000 0.000 0.268 359 I C 1.888 178.089 176.117 0.140 0.000 1.267 359 I CA 1.019 62.442 61.300 0.205 0.000 1.472 359 I CB -0.162 37.915 38.000 0.129 0.000 1.089 359 I HN -0.094 nan 8.210 nan 0.000 0.468 360 A N 0.536 123.412 122.820 0.092 0.000 2.169 360 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 360 A C 1.257 178.654 177.584 -0.312 0.000 1.153 360 A CA 0.744 52.724 52.037 -0.094 0.000 0.756 360 A CB -0.840 18.059 19.000 -0.168 0.000 0.813 360 A HN 0.665 nan 8.150 nan 0.000 0.471 361 H N -1.887 117.247 119.070 0.107 0.000 2.662 361 H HA 0.164 4.719 4.556 -0.000 0.000 0.268 361 H C 1.544 176.921 175.328 0.083 0.000 1.152 361 H CA 0.530 56.619 56.048 0.069 0.000 1.072 361 H CB 0.280 30.064 29.762 0.036 0.000 1.660 361 H HN 0.283 nan 8.280 nan 0.000 0.584 362 T N 0.390 115.080 114.554 0.226 0.000 2.653 362 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 362 T C 2.003 176.802 174.700 0.166 0.000 1.035 362 T CA 1.717 63.958 62.100 0.235 0.000 1.154 362 T CB 0.064 69.109 68.868 0.296 0.000 0.862 362 T HN 0.402 nan 8.240 nan 0.000 0.441 363 K N 0.664 121.094 120.400 0.050 0.000 2.089 363 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 363 K C 2.175 178.673 176.600 -0.170 0.000 1.048 363 K CA 1.949 58.014 56.287 -0.370 0.000 0.926 363 K CB -0.032 31.859 32.500 -1.016 0.000 0.714 363 K HN 0.435 nan 8.250 nan 0.000 0.448 364 E N -0.801 119.354 120.200 -0.075 0.000 2.060 364 E HA -0.099 4.250 4.350 -0.000 0.000 0.189 364 E C 1.998 178.597 176.600 -0.002 0.000 0.974 364 E CA 1.660 58.038 56.400 -0.036 0.000 0.808 364 E CB -0.232 29.471 29.700 0.004 0.000 0.768 364 E HN 0.489 nan 8.360 nan 0.000 0.453 365 T N 0.255 114.832 114.554 0.038 0.000 2.915 365 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 365 T C 2.018 176.736 174.700 0.029 0.000 1.071 365 T CA 1.338 63.460 62.100 0.037 0.000 1.132 365 T CB -0.438 68.467 68.868 0.062 0.000 0.878 365 T HN 0.290 nan 8.240 nan 0.000 0.479 366 M N 0.524 120.145 119.600 0.035 0.000 2.358 366 M HA 0.113 4.592 4.480 -0.000 0.000 0.264 366 M C 2.030 178.320 176.300 -0.017 0.000 1.064 366 M CA 1.427 56.736 55.300 0.014 0.000 1.093 366 M CB -0.946 31.671 32.600 0.029 0.000 1.401 366 M HN 0.157 nan 8.290 nan 0.000 0.440 367 L N 0.988 122.200 121.223 -0.019 0.000 2.127 367 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 367 L C 2.148 179.004 176.870 -0.024 0.000 1.089 367 L CA 1.658 56.481 54.840 -0.028 0.000 0.757 367 L CB -0.492 41.549 42.059 -0.030 0.000 0.899 367 L HN 0.669 nan 8.230 nan 0.000 0.434 368 S N -4.113 111.578 115.700 -0.015 0.000 2.780 368 S HA 0.143 4.612 4.470 -0.000 0.000 0.248 368 S C 0.071 174.668 174.600 -0.005 0.000 1.036 368 S CA -0.630 57.563 58.200 -0.011 0.000 1.061 368 S CB 0.407 63.602 63.200 -0.007 0.000 1.037 368 S HN 0.177 nan 8.310 nan 0.000 0.584 369 D N 0.507 120.904 120.400 -0.005 0.000 2.505 369 D HA 0.639 5.279 4.640 -0.000 0.000 0.250 369 D C 0.251 176.542 176.300 -0.015 0.000 1.164 369 D CA 0.344 54.346 54.000 0.003 0.000 0.870 369 D CB 1.318 42.130 40.800 0.021 0.000 1.160 369 D HN 0.426 nan 8.370 nan 0.000 0.549 370 G N 2.698 111.483 108.800 -0.025 0.000 2.534 370 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.142 370 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.142 370 G C 0.812 175.680 174.900 -0.053 0.000 1.178 370 G CA -0.263 44.797 45.100 -0.066 0.000 1.037 370 G HN 0.400 nan 8.290 nan 0.000 0.474 371 L N 1.434 122.594 121.223 -0.105 0.000 2.043 371 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 371 L C 2.575 179.451 176.870 0.010 0.000 1.075 371 L CA 2.220 57.041 54.840 -0.031 0.000 0.752 371 L CB -0.493 41.527 42.059 -0.064 0.000 0.891 371 L HN 0.704 nan 8.230 nan 0.000 0.432 372 N N -0.970 117.720 118.700 -0.016 0.000 2.515 372 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 372 N C 0.881 176.397 175.510 0.011 0.000 1.182 372 N CA 0.970 54.021 53.050 0.001 0.000 0.879 372 N CB -0.117 38.364 38.487 -0.011 0.000 0.984 372 N HN 0.338 nan 8.380 nan 0.000 0.453 373 S N -1.743 113.968 115.700 0.018 0.000 3.009 373 S HA 0.241 4.711 4.470 -0.000 0.000 0.254 373 S C -0.221 174.408 174.600 0.049 0.000 1.004 373 S CA -0.851 57.366 58.200 0.028 0.000 1.119 373 S CB -0.499 62.714 63.200 0.023 0.000 1.075 373 S HN 0.161 nan 8.310 nan 0.000 0.618 374 L N 3.501 124.764 121.223 0.066 0.000 2.312 374 L HA 0.816 5.155 4.340 -0.000 0.000 0.281 374 L C -0.266 176.674 176.870 0.117 0.000 1.070 374 L CA 0.747 55.657 54.840 0.116 0.000 0.805 374 L CB 1.520 43.675 42.059 0.161 0.000 1.174 374 L HN 0.455 nan 8.230 nan 0.000 0.434 375 T N 1.667 116.305 114.554 0.140 0.000 2.883 375 T HA 0.796 5.145 4.350 -0.000 0.000 0.301 375 T C -0.979 173.818 174.700 0.162 0.000 1.158 375 T CA -0.434 61.684 62.100 0.031 0.000 1.007 375 T CB 1.575 70.444 68.868 0.002 0.000 1.186 375 T HN 0.815 nan 8.240 nan 0.000 0.499 376 Y N -1.326 119.007 120.300 0.054 0.000 2.774 376 Y HA 0.763 5.312 4.550 -0.000 0.000 0.346 376 Y C -1.609 174.324 175.900 0.055 0.000 1.222 376 Y CA -1.276 56.860 58.100 0.060 0.000 1.088 376 Y CB 1.162 39.657 38.460 0.058 0.000 1.354 376 Y HN 0.811 nan 8.280 nan 0.000 0.455 377 Q N 1.478 121.412 119.800 0.223 0.000 2.303 377 Q HA 0.607 4.947 4.340 -0.000 0.000 0.267 377 Q C -1.980 174.150 176.000 0.216 0.000 1.011 377 Q CA -0.746 55.136 55.803 0.130 0.000 0.740 377 Q CB 2.056 30.842 28.738 0.079 0.000 1.250 377 Q HN 0.765 nan 8.270 nan 0.000 0.458 378 V N 6.699 126.750 119.914 0.229 0.000 2.521 378 V HA 0.056 4.176 4.120 -0.000 0.000 0.286 378 V C 1.089 177.259 176.094 0.126 0.000 1.034 378 V CA 0.392 62.813 62.300 0.201 0.000 1.045 378 V CB 0.553 32.495 31.823 0.198 0.000 0.974 378 V HN 0.901 nan 8.190 nan 0.000 0.480 379 L N 2.630 123.920 121.223 0.113 0.000 2.354 379 L HA 0.351 4.691 4.340 -0.000 0.000 0.212 379 L C 0.423 177.335 176.870 0.070 0.000 1.091 379 L CA 0.608 55.499 54.840 0.086 0.000 0.828 379 L CB 0.212 42.324 42.059 0.088 0.000 0.973 379 L HN 0.722 nan 8.230 nan 0.000 0.461 380 D N -1.461 118.983 120.400 0.072 0.000 2.745 380 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 380 D C -1.459 174.866 176.300 0.041 0.000 1.237 380 D CA -0.202 53.827 54.000 0.048 0.000 0.781 380 D CB 2.315 43.141 40.800 0.044 0.000 1.575 380 D HN -0.315 nan 8.370 nan 0.000 0.482 381 V N 3.354 123.273 119.914 0.009 0.000 2.444 381 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 381 V C -0.636 175.398 176.094 -0.100 0.000 1.022 381 V CA -0.585 61.708 62.300 -0.011 0.000 0.850 381 V CB 1.553 33.385 31.823 0.016 0.000 0.992 381 V HN 0.492 nan 8.190 nan 0.000 0.426 382 Q N 4.681 124.366 119.800 -0.193 0.000 2.325 382 Q HA 0.563 4.903 4.340 -0.000 0.000 0.270 382 Q C -0.869 174.790 176.000 -0.568 0.000 1.020 382 Q CA -0.886 54.653 55.803 -0.440 0.000 0.785 382 Q CB 2.556 30.895 28.738 -0.665 0.000 1.259 382 Q HN 0.485 nan 8.270 nan 0.000 0.452 383 R N 2.840 123.048 120.500 -0.485 0.000 2.235 383 R HA 0.284 4.624 4.340 -0.000 0.000 0.338 383 R C -0.874 175.152 176.300 -0.457 0.000 1.087 383 R CA -0.150 55.720 56.100 -0.382 0.000 0.948 383 R CB -0.115 30.057 30.300 -0.215 0.000 1.099 383 R HN 0.606 nan 8.270 nan 0.000 0.483 384 Y N 2.574 122.658 120.300 -0.361 0.000 2.374 384 Y HA 0.180 4.729 4.550 -0.000 0.000 0.322 384 Y C -1.017 174.740 175.900 -0.237 0.000 1.275 384 Y CA -2.324 55.550 58.100 -0.377 0.000 1.307 384 Y CB 0.777 38.782 38.460 -0.758 0.000 1.282 384 Y HN 0.326 nan 8.280 nan 0.000 0.509 385 P HA -0.177 nan 4.420 nan 0.000 0.216 385 P C 0.766 178.084 177.300 0.030 0.000 1.153 385 P CA 1.750 64.857 63.100 0.013 0.000 0.858 385 P CB 0.223 31.933 31.700 0.017 0.000 0.789 386 L N -3.629 117.672 121.223 0.130 0.000 2.640 386 L HA 0.216 4.555 4.340 -0.000 0.000 0.230 386 L C 0.213 177.421 176.870 0.563 0.000 1.123 386 L CA -0.357 54.653 54.840 0.283 0.000 0.900 386 L CB -0.209 42.058 42.059 0.347 0.000 1.146 386 L HN 0.096 nan 8.230 nan 0.000 0.484 387 Y N -4.633 115.765 120.300 0.163 0.000 2.732 387 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 387 Y C -0.978 174.936 175.900 0.022 0.000 1.203 387 Y CA -1.287 56.863 58.100 0.083 0.000 1.092 387 Y CB 0.669 39.178 38.460 0.081 0.000 1.345 387 Y HN -0.347 nan 8.280 nan 0.000 0.458 388 T N 2.914 117.440 114.554 -0.047 0.000 2.771 388 T HA 0.329 4.678 4.350 -0.000 0.000 0.281 388 T C -1.093 173.634 174.700 0.045 0.000 0.982 388 T CA -0.559 61.450 62.100 -0.152 0.000 0.978 388 T CB 1.202 69.894 68.868 -0.293 0.000 0.930 388 T HN 0.648 nan 8.240 nan 0.000 0.447 389 Q N 3.959 123.775 119.800 0.025 0.000 2.333 389 Q HA 0.529 4.869 4.340 -0.000 0.000 0.265 389 Q C -1.196 174.855 176.000 0.085 0.000 0.989 389 Q CA -0.602 55.286 55.803 0.142 0.000 0.842 389 Q CB 0.669 29.561 28.738 0.258 0.000 1.262 389 Q HN 0.643 nan 8.270 nan 0.000 0.451 390 I N 3.911 124.553 120.570 0.120 0.000 2.328 390 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 390 I C -0.366 175.819 176.117 0.113 0.000 1.012 390 I CA -0.539 60.828 61.300 0.112 0.000 1.195 390 I CB 1.749 39.827 38.000 0.129 0.000 1.350 390 I HN 0.554 nan 8.210 nan 0.000 0.464 391 T N 6.135 120.756 114.554 0.110 0.000 2.743 391 T HA 0.404 4.753 4.350 -0.000 0.000 0.293 391 T C -0.355 174.418 174.700 0.121 0.000 0.945 391 T CA -0.293 61.884 62.100 0.127 0.000 1.030 391 T CB 1.640 70.583 68.868 0.125 0.000 0.912 391 T HN 0.319 nan 8.240 nan 0.000 0.483 392 V N 2.967 122.955 119.914 0.123 0.000 2.925 392 V HA 0.521 4.640 4.120 -0.000 0.000 0.311 392 V C -1.458 174.718 176.094 0.137 0.000 1.104 392 V CA -1.002 61.377 62.300 0.132 0.000 0.954 392 V CB 2.368 34.246 31.823 0.092 0.000 1.022 392 V HN 0.826 nan 8.190 nan 0.000 0.427 393 D N 4.734 125.230 120.400 0.160 0.000 2.396 393 D HA 0.305 4.945 4.640 -0.000 0.000 0.225 393 D C 0.722 177.133 176.300 0.185 0.000 1.121 393 D CA -0.277 53.814 54.000 0.153 0.000 0.853 393 D CB 1.057 41.936 40.800 0.132 0.000 1.043 393 D HN 0.617 nan 8.370 nan 0.000 0.500 394 I N 1.098 121.775 120.570 0.178 0.000 3.904 394 I HA 0.453 4.623 4.170 -0.000 0.000 0.333 394 I C 1.088 177.380 176.117 0.291 0.000 1.361 394 I CA -0.355 61.068 61.300 0.205 0.000 1.116 394 I CB -0.097 37.966 38.000 0.106 0.000 1.028 394 I HN 0.419 nan 8.210 nan 0.000 0.398 395 G N 2.049 110.993 108.800 0.241 0.000 2.598 395 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 395 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 395 G C -0.066 174.950 174.900 0.193 0.000 1.302 395 G CA 0.119 45.344 45.100 0.209 0.000 0.903 395 G HN 0.789 nan 8.290 nan 0.000 0.575 396 T N -2.009 112.522 114.554 -0.038 0.000 2.887 396 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 396 T C -2.978 171.287 174.700 -0.725 0.000 1.087 396 T CA -0.941 60.839 62.100 -0.534 0.000 1.009 396 T CB 1.914 70.592 68.868 -0.317 0.000 1.203 396 T HN 0.644 nan 8.240 nan 0.000 0.518 397 P HA 0.211 nan 4.420 nan 0.000 0.265 397 P C 0.038 177.217 177.300 -0.201 0.000 1.167 397 P CA 1.102 63.727 63.100 -0.791 0.000 0.760 397 P CB -0.028 31.189 31.700 -0.804 0.000 0.783 398 S N 0.000 115.717 115.700 0.028 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.238 58.200 0.064 0.000 1.107 398 S CB 0.000 63.201 63.200 0.001 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517