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 1q97_1_B DATA FIRST_RESID 145 DATA SEQUENCE HPAFKGEPYK DARYILVRKL GWGHFSTVWL AKDMVNNTHV AMKIVRGDKV DATA SEQUENCE YTEAAEDEIK LLQRVNDADN TKEDSMGANH ILKLLDHFNH KGPNGVHVVM DATA SEQUENCE VFEVLGENLL ALIKKYEHRG IPLIYVKQIS KQLLLGLDYM HRRCGIIHTD DATA SEQUENCE IKPENVLMEI VDXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSPENLI DATA SEQUENCE QIKIADLGNA CWYDEHYTNS IQTREYRSPE VLLGAPWGCG ADIWSTACLI DATA SEQUENCE FELITGDFLF EPDEGHSYTK DDDHIAQIIE LLGELPSYLL RNGKYTRTFF DATA SEQUENCE NSRGLLRNIS KLKFWPLEDV LTEKYKFSKD EAKEISDFLS PMLQLDPRKR DATA SEQUENCE ADAGGLVNHP WLKDTLGMEE IRVPDRELYG SGSDIPGWFE EVR 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 145 H HA 0.000 nan 4.556 nan 0.000 0.296 145 H C 0.000 175.307 175.328 -0.034 0.000 0.993 145 H CA 0.000 55.908 56.048 -0.233 0.000 1.023 145 H CB 0.000 29.300 29.762 -0.770 0.000 1.292 146 P HA 0.238 nan 4.420 nan 0.000 0.263 146 P C -0.329 176.776 177.300 -0.324 0.000 1.601 146 P CA -0.151 62.853 63.100 -0.160 0.000 1.161 146 P CB 0.124 31.822 31.700 -0.004 0.000 1.730 147 A N 3.873 126.494 122.820 -0.332 0.000 2.286 147 A HA 0.725 5.045 4.320 -0.000 0.000 0.286 147 A C -0.141 177.333 177.584 -0.183 0.000 1.097 147 A CA -0.485 51.261 52.037 -0.486 0.000 0.821 147 A CB 0.259 18.771 19.000 -0.814 0.000 1.076 147 A HN 0.528 nan 8.150 nan 0.000 0.490 148 F N -1.087 118.691 119.950 -0.287 0.000 2.613 148 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 148 F C -0.141 175.615 175.800 -0.073 0.000 1.075 148 F CA -1.368 56.601 58.000 -0.052 0.000 0.945 148 F CB 1.456 40.463 39.000 0.012 0.000 1.310 148 F HN 0.566 nan 8.300 nan 0.000 0.467 149 K N 1.035 121.653 120.400 0.364 0.000 2.436 149 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 149 K C 0.947 177.698 176.600 0.251 0.000 1.044 149 K CA 1.278 57.745 56.287 0.300 0.000 1.028 149 K CB -0.083 32.605 32.500 0.312 0.000 0.919 149 K HN 1.232 nan 8.250 nan 0.000 0.474 150 G N 2.873 111.750 108.800 0.128 0.000 2.213 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 150 G C -0.019 174.927 174.900 0.076 0.000 0.991 150 G CA 0.186 45.366 45.100 0.132 0.000 0.629 150 G HN 0.718 nan 8.290 nan 0.000 0.517 151 E N 2.613 122.723 120.200 -0.149 0.000 2.465 151 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 151 E C -2.044 174.551 176.600 -0.009 0.000 0.980 151 E CA -0.960 55.230 56.400 -0.351 0.000 0.927 151 E CB 0.830 29.870 29.700 -1.099 0.000 0.934 151 E HN 0.287 nan 8.360 nan 0.000 0.459 152 P HA 0.183 nan 4.420 nan 0.000 0.294 152 P C -1.588 175.784 177.300 0.120 0.000 1.294 152 P CA -0.355 62.815 63.100 0.117 0.000 0.827 152 P CB 0.638 32.368 31.700 0.051 0.000 0.992 153 Y N 0.907 121.223 120.300 0.026 0.000 2.485 153 Y HA 0.344 4.894 4.550 -0.000 0.000 0.345 153 Y C 0.995 176.838 175.900 -0.096 0.000 0.998 153 Y CA -0.994 57.159 58.100 0.088 0.000 1.059 153 Y CB 1.654 40.222 38.460 0.180 0.000 1.234 153 Y HN 0.438 nan 8.280 nan 0.000 0.461 154 K N 3.074 123.333 120.400 -0.235 0.000 4.856 154 K HA -0.282 4.038 4.320 -0.000 0.000 0.306 154 K C -0.988 175.459 176.600 -0.255 0.000 0.895 154 K CA 0.929 56.911 56.287 -0.509 0.000 0.963 154 K CB -1.118 30.751 32.500 -1.052 0.000 1.737 154 K HN 0.887 nan 8.250 nan 0.000 0.424 155 D N 0.188 120.494 120.400 -0.157 0.000 2.708 155 D HA -0.253 4.387 4.640 -0.000 0.000 0.236 155 D C 0.526 176.762 176.300 -0.107 0.000 1.146 155 D CA 1.631 55.561 54.000 -0.116 0.000 0.662 155 D CB -1.535 39.191 40.800 -0.122 0.000 1.059 155 D HN 1.101 nan 8.370 nan 0.000 0.428 156 A N -1.006 121.769 122.820 -0.074 0.000 2.826 156 A HA -0.403 3.917 4.320 -0.000 0.000 0.274 156 A C 1.717 179.232 177.584 -0.114 0.000 1.443 156 A CA 2.257 54.263 52.037 -0.052 0.000 0.833 156 A CB -1.875 17.101 19.000 -0.040 0.000 1.023 156 A HN 0.599 nan 8.150 nan 0.000 0.600 157 R N -1.357 119.015 120.500 -0.212 0.000 2.093 157 R HA 0.075 4.415 4.340 -0.000 0.000 0.224 157 R C 0.080 176.078 176.300 -0.503 0.000 1.101 157 R CA 1.438 57.281 56.100 -0.429 0.000 0.979 157 R CB 0.044 29.940 30.300 -0.673 0.000 0.877 157 R HN 0.649 nan 8.270 nan 0.000 0.441 158 Y N 0.588 120.867 120.300 -0.036 0.000 2.352 158 Y HA 0.419 4.968 4.550 -0.000 0.000 0.339 158 Y C -0.260 175.643 175.900 0.005 0.000 0.992 158 Y CA -1.277 56.813 58.100 -0.018 0.000 1.100 158 Y CB 1.726 40.188 38.460 0.004 0.000 1.192 158 Y HN -0.106 nan 8.280 nan 0.000 0.458 159 I N 5.046 125.680 120.570 0.106 0.000 2.355 159 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 159 I C -0.207 175.923 176.117 0.020 0.000 0.999 159 I CA -0.887 60.447 61.300 0.057 0.000 1.163 159 I CB 1.057 39.075 38.000 0.030 0.000 1.316 159 I HN 0.574 nan 8.210 nan 0.000 0.454 160 L N 6.017 127.208 121.223 -0.053 0.000 2.490 160 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 160 L C 1.180 178.117 176.870 0.112 0.000 1.201 160 L CA 0.078 54.880 54.840 -0.064 0.000 0.869 160 L CB 0.804 42.627 42.059 -0.392 0.000 1.123 160 L HN 0.425 nan 8.230 nan 0.000 0.484 161 V N 2.454 122.504 119.914 0.227 0.000 2.806 161 V HA 0.164 4.284 4.120 -0.000 0.000 0.239 161 V C 0.311 176.573 176.094 0.281 0.000 1.113 161 V CA 0.586 63.019 62.300 0.222 0.000 1.137 161 V CB 0.310 32.245 31.823 0.187 0.000 0.865 161 V HN 1.031 nan 8.190 nan 0.000 0.482 162 R N -0.527 120.163 120.500 0.317 0.000 2.825 162 R HA 0.348 4.687 4.340 -0.000 0.000 0.274 162 R C -1.420 174.703 176.300 -0.296 0.000 1.026 162 R CA -0.847 55.286 56.100 0.056 0.000 0.867 162 R CB 0.921 31.218 30.300 -0.005 0.000 1.268 162 R HN -0.089 nan 8.270 nan 0.000 0.491 163 K N 1.579 121.445 120.400 -0.891 0.000 2.350 163 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 163 K C 0.286 176.623 176.600 -0.438 0.000 1.027 163 K CA -0.075 55.596 56.287 -1.027 0.000 0.969 163 K CB 0.812 32.667 32.500 -1.074 0.000 0.954 163 K HN 0.484 nan 8.250 nan 0.000 0.474 164 L N 0.855 121.891 121.223 -0.310 0.000 2.388 164 L HA 0.214 4.554 4.340 -0.000 0.000 0.209 164 L C 1.110 177.895 176.870 -0.141 0.000 1.061 164 L CA 0.134 54.879 54.840 -0.159 0.000 0.834 164 L CB 0.341 42.352 42.059 -0.081 0.000 1.029 164 L HN 0.841 nan 8.230 nan 0.000 0.473 165 G N -2.259 106.448 108.800 -0.155 0.000 2.554 165 G HA2 0.459 4.419 3.960 -0.000 0.000 0.306 165 G HA3 0.459 4.419 3.960 -0.000 0.000 0.306 165 G C -2.421 172.424 174.900 -0.092 0.000 1.320 165 G CA 0.105 45.143 45.100 -0.105 0.000 0.800 165 G HN 0.047 nan 8.290 nan 0.000 0.481 166 W N -1.093 120.181 121.300 -0.043 0.000 3.033 166 W HA 0.888 5.548 4.660 -0.000 0.000 0.336 166 W C -0.013 176.524 176.519 0.030 0.000 1.173 166 W CA -0.711 56.631 57.345 -0.006 0.000 1.185 166 W CB 1.761 31.216 29.460 -0.009 0.000 1.425 166 W HN 1.755 nan 8.180 nan 0.000 0.536 167 G N -2.006 106.835 108.800 0.068 0.000 2.642 167 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 167 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 167 G C 0.356 175.339 174.900 0.139 0.000 1.341 167 G CA 0.720 45.883 45.100 0.105 0.000 0.916 167 G HN 2.167 nan 8.290 nan 0.000 0.474 168 H N -0.868 118.295 119.070 0.156 0.000 2.423 168 H HA 0.080 4.636 4.556 -0.000 0.000 0.297 168 H C 1.982 177.468 175.328 0.264 0.000 1.075 168 H CA 1.851 57.994 56.048 0.159 0.000 1.342 168 H CB -0.255 29.586 29.762 0.132 0.000 1.395 168 H HN 0.473 nan 8.280 nan 0.000 0.530 169 F N 0.991 121.050 119.950 0.183 0.000 2.259 169 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 169 F C 1.138 177.046 175.800 0.180 0.000 1.088 169 F CA 1.009 59.159 58.000 0.250 0.000 1.358 169 F CB 0.517 39.604 39.000 0.146 0.000 1.040 169 F HN 0.647 nan 8.300 nan 0.000 0.505 170 S N -1.721 114.188 115.700 0.349 0.000 2.680 170 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 170 S C -0.754 173.937 174.600 0.151 0.000 1.189 170 S CA -0.499 57.834 58.200 0.221 0.000 0.909 170 S CB 1.257 64.570 63.200 0.188 0.000 1.227 170 S HN 0.033 nan 8.310 nan 0.000 0.501 171 T N -0.535 114.112 114.554 0.155 0.000 2.812 171 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 171 T C -0.692 174.125 174.700 0.195 0.000 0.990 171 T CA -0.691 61.501 62.100 0.153 0.000 0.960 171 T CB 1.159 70.165 68.868 0.230 0.000 0.948 171 T HN 0.823 nan 8.240 nan 0.000 0.438 172 V N 3.645 123.612 119.914 0.087 0.000 2.406 172 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 172 V C -0.712 175.416 176.094 0.057 0.000 1.043 172 V CA -0.729 61.626 62.300 0.091 0.000 0.915 172 V CB 0.063 31.898 31.823 0.020 0.000 0.988 172 V HN 0.874 nan 8.190 nan 0.000 0.466 173 W N 4.029 125.285 121.300 -0.072 0.000 2.647 173 W HA 0.692 5.351 4.660 -0.000 0.000 0.353 173 W C -0.323 176.159 176.519 -0.062 0.000 1.080 173 W CA -0.832 56.464 57.345 -0.082 0.000 1.208 173 W CB 1.636 31.007 29.460 -0.149 0.000 1.396 173 W HN 0.396 nan 8.180 nan 0.000 0.573 174 L N 2.809 124.162 121.223 0.215 0.000 2.312 174 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 174 L C -0.341 176.638 176.870 0.181 0.000 1.070 174 L CA -0.300 54.636 54.840 0.160 0.000 0.805 174 L CB 0.478 42.613 42.059 0.126 0.000 1.174 174 L HN 0.461 nan 8.230 nan 0.000 0.434 175 A N 3.986 126.884 122.820 0.129 0.000 2.572 175 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 175 A C -1.410 176.181 177.584 0.012 0.000 1.072 175 A CA -0.858 51.224 52.037 0.075 0.000 0.691 175 A CB 1.286 20.296 19.000 0.017 0.000 1.291 175 A HN 0.632 nan 8.150 nan 0.000 0.404 176 K N 1.222 121.578 120.400 -0.073 0.000 2.248 176 K HA 0.368 4.688 4.320 -0.000 0.000 0.281 176 K C -0.983 175.569 176.600 -0.080 0.000 1.054 176 K CA -0.155 55.965 56.287 -0.278 0.000 0.903 176 K CB 0.913 33.255 32.500 -0.262 0.000 1.077 176 K HN 0.569 nan 8.250 nan 0.000 0.474 177 D N 5.371 125.732 120.400 -0.066 0.000 2.365 177 D HA 0.057 4.696 4.640 -0.000 0.000 0.237 177 D C 0.523 176.744 176.300 -0.131 0.000 1.190 177 D CA -0.213 53.762 54.000 -0.042 0.000 0.867 177 D CB 0.720 41.559 40.800 0.065 0.000 1.050 177 D HN 0.517 nan 8.370 nan 0.000 0.491 178 M N 3.248 122.738 119.600 -0.183 0.000 2.557 178 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 178 M C 1.538 177.762 176.300 -0.126 0.000 1.086 178 M CA 0.369 55.587 55.300 -0.137 0.000 1.096 178 M CB -0.237 32.285 32.600 -0.130 0.000 1.424 178 M HN 0.273 nan 8.290 nan 0.000 0.488 179 V N 0.545 120.363 119.914 -0.160 0.000 2.426 179 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 179 V C 1.722 177.776 176.094 -0.066 0.000 1.036 179 V CA 1.180 63.409 62.300 -0.118 0.000 1.044 179 V CB -0.383 31.351 31.823 -0.148 0.000 0.688 179 V HN 0.427 nan 8.190 nan 0.000 0.462 180 N N 0.512 119.182 118.700 -0.050 0.000 2.336 180 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 180 N C 0.748 176.260 175.510 0.003 0.000 1.113 180 N CA 0.435 53.479 53.050 -0.010 0.000 0.858 180 N CB -0.239 38.259 38.487 0.018 0.000 0.970 180 N HN 0.540 nan 8.380 nan 0.000 0.471 181 N N 0.721 119.411 118.700 -0.016 0.000 2.725 181 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 181 N C -0.686 174.852 175.510 0.046 0.000 1.103 181 N CA 1.209 54.259 53.050 -0.001 0.000 0.707 181 N CB -1.225 37.269 38.487 0.012 0.000 1.043 181 N HN 0.434 nan 8.380 nan 0.000 0.553 182 T N -4.205 110.377 114.554 0.048 0.000 2.905 182 T HA 0.651 5.000 4.350 -0.000 0.000 0.283 182 T C -0.263 174.503 174.700 0.110 0.000 1.031 182 T CA -0.677 61.508 62.100 0.142 0.000 1.002 182 T CB 1.476 70.415 68.868 0.118 0.000 1.200 182 T HN 0.192 nan 8.240 nan 0.000 0.560 183 H N -0.975 118.136 119.070 0.069 0.000 2.529 183 H HA 0.744 5.300 4.556 -0.000 0.000 0.348 183 H C -0.015 175.367 175.328 0.090 0.000 1.152 183 H CA -0.409 55.688 56.048 0.081 0.000 1.202 183 H CB 1.748 31.548 29.762 0.062 0.000 1.562 183 H HN 0.773 nan 8.280 nan 0.000 0.515 184 V N -0.963 119.062 119.914 0.184 0.000 3.159 184 V HA 0.934 5.053 4.120 -0.000 0.000 0.308 184 V C -0.656 175.503 176.094 0.108 0.000 1.190 184 V CA -1.232 61.149 62.300 0.136 0.000 1.037 184 V CB 1.815 33.702 31.823 0.107 0.000 1.060 184 V HN 0.947 nan 8.190 nan 0.000 0.437 185 A N 4.268 127.156 122.820 0.114 0.000 2.292 185 A HA 0.911 5.231 4.320 -0.000 0.000 0.319 185 A C -0.294 177.356 177.584 0.110 0.000 1.206 185 A CA -0.710 51.397 52.037 0.117 0.000 0.835 185 A CB 0.818 19.893 19.000 0.125 0.000 1.164 185 A HN 0.956 nan 8.150 nan 0.000 0.505 186 M N 2.359 121.992 119.600 0.057 0.000 2.321 186 M HA 0.371 4.850 4.480 -0.000 0.000 0.315 186 M C -0.617 175.709 176.300 0.043 0.000 1.052 186 M CA -0.302 54.979 55.300 -0.032 0.000 0.936 186 M CB 2.190 34.651 32.600 -0.231 0.000 1.639 186 M HN 0.571 nan 8.290 nan 0.000 0.433 187 K N 3.721 124.159 120.400 0.063 0.000 2.253 187 K HA 0.583 4.903 4.320 -0.000 0.000 0.277 187 K C -0.960 175.638 176.600 -0.003 0.000 1.053 187 K CA -0.265 56.071 56.287 0.081 0.000 0.892 187 K CB 1.306 33.896 32.500 0.151 0.000 1.102 187 K HN 0.653 nan 8.250 nan 0.000 0.469 188 I N 4.422 125.016 120.570 0.041 0.000 2.330 188 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 188 I C 0.049 176.228 176.117 0.103 0.000 1.025 188 I CA -0.928 60.394 61.300 0.037 0.000 1.197 188 I CB 1.252 39.275 38.000 0.038 0.000 1.358 188 I HN 0.192 nan 8.210 nan 0.000 0.467 189 V N 6.405 126.394 119.914 0.125 0.000 2.881 189 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 189 V C 0.880 177.135 176.094 0.268 0.000 1.070 189 V CA -0.635 61.805 62.300 0.233 0.000 1.074 189 V CB 0.692 32.676 31.823 0.268 0.000 1.012 189 V HN 0.692 nan 8.190 nan 0.000 0.482 190 R N 1.944 122.590 120.500 0.243 0.000 2.623 190 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 190 R C 1.000 177.474 176.300 0.291 0.000 1.043 190 R CA 0.383 56.581 56.100 0.163 0.000 1.083 190 R CB 0.244 30.428 30.300 -0.194 0.000 0.974 190 R HN 0.978 nan 8.270 nan 0.000 0.436 191 G N 2.122 111.166 108.800 0.407 0.000 3.197 191 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.257 191 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.257 191 G C -0.648 174.275 174.900 0.039 0.000 0.835 191 G CA -0.063 45.064 45.100 0.045 0.000 2.001 191 G HN 0.614 nan 8.290 nan 0.000 0.625 192 D N 0.017 120.474 120.400 0.096 0.000 2.502 192 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 192 D C 1.404 177.794 176.300 0.150 0.000 1.092 192 D CA -0.800 53.272 54.000 0.120 0.000 0.839 192 D CB 1.383 42.288 40.800 0.176 0.000 1.264 192 D HN 0.021 nan 8.370 nan 0.000 0.511 193 K N 2.281 122.737 120.400 0.094 0.000 2.059 193 K HA -0.189 4.130 4.320 -0.000 0.000 0.212 193 K C 1.302 177.953 176.600 0.085 0.000 1.050 193 K CA 1.792 58.123 56.287 0.072 0.000 0.927 193 K CB -0.066 32.461 32.500 0.045 0.000 0.714 193 K HN 0.408 nan 8.250 nan 0.000 0.447 194 V N 0.306 120.275 119.914 0.092 0.000 2.427 194 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 194 V C 2.023 178.104 176.094 -0.023 0.000 1.051 194 V CA 1.650 63.962 62.300 0.020 0.000 1.048 194 V CB -0.695 31.119 31.823 -0.016 0.000 0.666 194 V HN 0.301 nan 8.190 nan 0.000 0.456 195 Y N 0.833 121.126 120.300 -0.011 0.000 2.314 195 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 195 Y C 2.790 178.788 175.900 0.164 0.000 1.129 195 Y CA 1.681 59.789 58.100 0.013 0.000 1.201 195 Y CB -0.827 37.656 38.460 0.038 0.000 0.999 195 Y HN 0.175 nan 8.280 nan 0.000 0.541 196 T N -0.308 114.400 114.554 0.257 0.000 2.821 196 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 196 T C 1.601 176.386 174.700 0.141 0.000 1.046 196 T CA 1.586 63.799 62.100 0.188 0.000 1.139 196 T CB -0.132 68.805 68.868 0.115 0.000 0.871 196 T HN 0.440 nan 8.240 nan 0.000 0.454 197 E N 1.109 121.368 120.200 0.097 0.000 2.072 197 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 197 E C 2.606 179.249 176.600 0.070 0.000 0.982 197 E CA 0.809 57.246 56.400 0.063 0.000 0.803 197 E CB -0.187 29.528 29.700 0.025 0.000 0.755 197 E HN 0.447 nan 8.360 nan 0.000 0.453 198 A N 1.715 124.578 122.820 0.071 0.000 1.940 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 198 A C 2.390 180.177 177.584 0.338 0.000 1.176 198 A CA 1.715 53.826 52.037 0.124 0.000 0.631 198 A CB -0.547 18.426 19.000 -0.045 0.000 0.814 198 A HN 0.285 nan 8.150 nan 0.000 0.446 199 A N -0.599 122.430 122.820 0.348 0.000 1.898 199 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 199 A C 1.909 179.518 177.584 0.041 0.000 1.181 199 A CA 1.572 53.678 52.037 0.114 0.000 0.620 199 A CB -0.369 18.711 19.000 0.134 0.000 0.819 199 A HN 0.401 nan 8.150 nan 0.000 0.442 200 E N 0.634 120.878 120.200 0.073 0.000 2.153 200 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 200 E C 1.316 177.955 176.600 0.066 0.000 0.988 200 E CA 1.109 57.539 56.400 0.049 0.000 0.811 200 E CB -0.354 29.384 29.700 0.063 0.000 0.746 200 E HN 0.572 nan 8.360 nan 0.000 0.466 201 D N 0.533 120.988 120.400 0.091 0.000 2.117 201 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 201 D C 1.903 178.289 176.300 0.144 0.000 0.982 201 D CA 0.908 55.000 54.000 0.153 0.000 0.828 201 D CB -0.128 40.737 40.800 0.108 0.000 0.967 201 D HN 0.363 nan 8.370 nan 0.000 0.464 202 E N 0.566 120.801 120.200 0.058 0.000 2.153 202 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 202 E C 2.210 178.805 176.600 -0.008 0.000 0.988 202 E CA 0.558 56.959 56.400 0.000 0.000 0.811 202 E CB -0.087 29.553 29.700 -0.101 0.000 0.746 202 E HN 0.232 nan 8.360 nan 0.000 0.466 203 I N 0.736 121.285 120.570 -0.034 0.000 2.315 203 I HA -0.254 3.915 4.170 -0.000 0.000 0.248 203 I C 2.435 178.530 176.117 -0.037 0.000 1.117 203 I CA 1.101 62.334 61.300 -0.112 0.000 1.404 203 I CB -0.178 37.680 38.000 -0.235 0.000 1.071 203 I HN 0.094 nan 8.210 nan 0.000 0.419 204 K N 0.710 121.154 120.400 0.074 0.000 2.025 204 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 204 K C 2.134 178.898 176.600 0.273 0.000 1.049 204 K CA 1.223 57.627 56.287 0.194 0.000 0.933 204 K CB -0.207 32.471 32.500 0.297 0.000 0.714 204 K HN 0.240 nan 8.250 nan 0.000 0.438 205 L N 0.987 122.328 121.223 0.198 0.000 2.012 205 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 205 L C 2.341 179.205 176.870 -0.011 0.000 1.073 205 L CA 1.280 56.073 54.840 -0.078 0.000 0.748 205 L CB -0.427 41.469 42.059 -0.272 0.000 0.891 205 L HN 0.169 nan 8.230 nan 0.000 0.431 206 L N -1.195 120.043 121.223 0.025 0.000 2.093 206 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 206 L C 2.661 179.576 176.870 0.075 0.000 1.085 206 L CA 1.103 55.977 54.840 0.056 0.000 0.755 206 L CB -0.469 41.629 42.059 0.065 0.000 0.904 206 L HN 0.306 nan 8.230 nan 0.000 0.435 207 Q N -0.456 119.384 119.800 0.066 0.000 2.170 207 Q HA -0.237 4.103 4.340 -0.000 0.000 0.203 207 Q C 2.256 178.332 176.000 0.128 0.000 0.976 207 Q CA 1.178 57.029 55.803 0.081 0.000 0.858 207 Q CB -0.099 28.676 28.738 0.061 0.000 0.907 207 Q HN 0.247 nan 8.270 nan 0.000 0.433 208 R N 0.706 121.310 120.500 0.172 0.000 2.075 208 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 208 R C 1.950 178.344 176.300 0.157 0.000 1.126 208 R CA 1.257 57.480 56.100 0.205 0.000 0.963 208 R CB -0.790 29.717 30.300 0.344 0.000 0.858 208 R HN 0.061 nan 8.270 nan 0.000 0.435 209 V N 1.713 121.710 119.914 0.138 0.000 2.324 209 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 209 V C 1.769 178.021 176.094 0.263 0.000 1.060 209 V CA 2.241 64.661 62.300 0.201 0.000 1.042 209 V CB -0.632 31.304 31.823 0.188 0.000 0.650 209 V HN 0.421 nan 8.190 nan 0.000 0.450 210 N N -0.001 118.805 118.700 0.178 0.000 2.173 210 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 210 N C 1.560 177.159 175.510 0.149 0.000 1.025 210 N CA 1.481 54.620 53.050 0.149 0.000 0.852 210 N CB -0.484 38.068 38.487 0.108 0.000 0.998 210 N HN 0.465 nan 8.380 nan 0.000 0.427 211 D N 1.240 121.723 120.400 0.139 0.000 2.149 211 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 211 D C 1.362 177.745 176.300 0.140 0.000 0.990 211 D CA 0.800 54.873 54.000 0.123 0.000 0.839 211 D CB -0.213 40.654 40.800 0.112 0.000 0.948 211 D HN 0.226 nan 8.370 nan 0.000 0.460 212 A N 0.398 123.325 122.820 0.178 0.000 2.235 212 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 212 A C 0.639 178.414 177.584 0.318 0.000 1.172 212 A CA 0.107 52.264 52.037 0.199 0.000 0.786 212 A CB -0.058 19.005 19.000 0.105 0.000 0.804 212 A HN -0.079 nan 8.150 nan 0.000 0.479 213 D N 0.148 120.705 120.400 0.262 0.000 2.479 213 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 213 D C 0.361 176.716 176.300 0.092 0.000 1.131 213 D CA -0.174 53.923 54.000 0.162 0.000 0.916 213 D CB 0.145 40.987 40.800 0.071 0.000 1.022 213 D HN 0.237 nan 8.370 nan 0.000 0.515 214 N N 0.953 119.708 118.700 0.092 0.000 2.782 214 N HA -0.004 4.735 4.740 -0.000 0.000 0.244 214 N C 0.705 176.241 175.510 0.042 0.000 1.029 214 N CA 0.315 53.402 53.050 0.062 0.000 0.999 214 N CB -0.217 38.311 38.487 0.068 0.000 1.634 214 N HN 0.470 nan 8.380 nan 0.000 0.478 215 T N -0.555 114.028 114.554 0.049 0.000 2.816 215 T HA 0.206 4.556 4.350 -0.000 0.000 0.282 215 T C 1.190 175.899 174.700 0.016 0.000 0.993 215 T CA -0.377 61.743 62.100 0.034 0.000 0.994 215 T CB 2.060 70.953 68.868 0.043 0.000 1.025 215 T HN -0.003 nan 8.240 nan 0.000 0.529 216 K N 0.219 120.625 120.400 0.010 0.000 2.057 216 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 216 K C 2.162 178.759 176.600 -0.005 0.000 1.049 216 K CA 1.762 58.047 56.287 -0.002 0.000 0.931 216 K CB -0.227 32.274 32.500 0.001 0.000 0.714 216 K HN 0.861 nan 8.250 nan 0.000 0.440 217 E N 0.551 120.759 120.200 0.013 0.000 2.038 217 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 217 E C 1.521 178.129 176.600 0.014 0.000 1.000 217 E CA 1.787 58.200 56.400 0.023 0.000 0.803 217 E CB 0.016 29.741 29.700 0.043 0.000 0.750 217 E HN 0.310 nan 8.360 nan 0.000 0.448 218 D N 0.121 120.539 120.400 0.029 0.000 2.126 218 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 218 D C 2.161 178.306 176.300 -0.257 0.000 1.001 218 D CA 1.450 55.445 54.000 -0.009 0.000 0.841 218 D CB -0.551 40.309 40.800 0.100 0.000 0.949 218 D HN 0.085 nan 8.370 nan 0.000 0.446 219 S N 0.379 115.980 115.700 -0.166 0.000 2.372 219 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 219 S C 2.038 176.525 174.600 -0.187 0.000 1.044 219 S CA 1.044 59.131 58.200 -0.188 0.000 1.050 219 S CB -0.265 62.875 63.200 -0.100 0.000 0.901 219 S HN 0.310 nan 8.310 nan 0.000 0.447 220 M N 0.503 120.042 119.600 -0.101 0.000 2.346 220 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 220 M C 2.133 178.439 176.300 0.010 0.000 1.064 220 M CA 1.321 56.602 55.300 -0.031 0.000 1.083 220 M CB -0.452 32.157 32.600 0.016 0.000 1.399 220 M HN 0.480 nan 8.290 nan 0.000 0.435 221 G N -1.072 107.665 108.800 -0.106 0.000 2.576 221 G HA2 0.170 4.130 3.960 -0.000 0.000 0.210 221 G HA3 0.170 4.130 3.960 -0.000 0.000 0.210 221 G C 1.520 176.269 174.900 -0.252 0.000 1.143 221 G CA 0.520 45.583 45.100 -0.062 0.000 0.819 221 G HN 0.478 nan 8.290 nan 0.000 0.534 222 A N 1.354 123.777 122.820 -0.662 0.000 2.014 222 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 222 A C 1.982 179.416 177.584 -0.251 0.000 1.163 222 A CA 1.226 52.910 52.037 -0.589 0.000 0.652 222 A CB -0.308 18.280 19.000 -0.687 0.000 0.808 222 A HN 0.281 nan 8.150 nan 0.000 0.449 223 N N -0.215 118.312 118.700 -0.287 0.000 2.571 223 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 223 N C -0.022 175.196 175.510 -0.486 0.000 1.154 223 N CA 0.782 53.624 53.050 -0.348 0.000 0.907 223 N CB -0.311 37.935 38.487 -0.401 0.000 0.977 223 N HN 0.726 nan 8.380 nan 0.000 0.449 224 H N -0.848 118.199 119.070 -0.038 0.000 2.475 224 H HA 0.408 4.964 4.556 -0.000 0.000 0.276 224 H C -0.293 175.044 175.328 0.015 0.000 1.126 224 H CA -0.118 55.925 56.048 -0.009 0.000 1.023 224 H CB 0.593 30.351 29.762 -0.008 0.000 1.669 224 H HN -0.007 nan 8.280 nan 0.000 0.573 225 I N 1.414 122.028 120.570 0.074 0.000 2.499 225 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 225 I C -0.793 175.370 176.117 0.076 0.000 1.048 225 I CA -1.282 60.076 61.300 0.096 0.000 1.062 225 I CB 2.573 40.660 38.000 0.144 0.000 1.238 225 I HN 0.035 nan 8.210 nan 0.000 0.426 226 L N 7.765 129.030 121.223 0.070 0.000 2.565 226 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 226 L C -0.002 176.970 176.870 0.170 0.000 1.137 226 L CA 0.603 55.491 54.840 0.081 0.000 0.915 226 L CB -0.433 41.622 42.059 -0.007 0.000 1.232 226 L HN 0.451 nan 8.230 nan 0.000 0.473 227 K N 4.153 124.663 120.400 0.183 0.000 2.098 227 K HA 0.363 4.683 4.320 -0.000 0.000 0.257 227 K C -0.726 176.017 176.600 0.238 0.000 0.999 227 K CA -0.948 55.456 56.287 0.195 0.000 0.924 227 K CB 1.073 33.642 32.500 0.115 0.000 1.028 227 K HN 0.422 nan 8.250 nan 0.000 0.466 228 L N 3.675 124.969 121.223 0.119 0.000 2.342 228 L HA 0.092 4.431 4.340 -0.000 0.000 0.285 228 L C 0.320 177.147 176.870 -0.071 0.000 1.095 228 L CA 0.490 55.259 54.840 -0.119 0.000 0.843 228 L CB -0.024 41.962 42.059 -0.122 0.000 1.201 228 L HN 0.662 nan 8.230 nan 0.000 0.445 229 L N 2.797 123.958 121.223 -0.104 0.000 2.313 229 L HA 0.238 4.578 4.340 -0.000 0.000 0.214 229 L C 0.138 177.023 176.870 0.025 0.000 1.119 229 L CA 0.355 55.191 54.840 -0.006 0.000 0.809 229 L CB -0.253 41.819 42.059 0.022 0.000 0.933 229 L HN 0.655 nan 8.230 nan 0.000 0.449 230 D N -1.668 118.719 120.400 -0.023 0.000 2.798 230 D HA 0.246 4.886 4.640 -0.000 0.000 0.265 230 D C -1.440 174.904 176.300 0.073 0.000 1.223 230 D CA -0.466 53.588 54.000 0.089 0.000 0.743 230 D CB 1.162 42.063 40.800 0.169 0.000 1.276 230 D HN 0.114 nan 8.370 nan 0.000 0.421 231 H N -0.526 118.563 119.070 0.032 0.000 3.064 231 H HA 0.700 5.256 4.556 -0.000 0.000 0.352 231 H C -1.410 173.992 175.328 0.124 0.000 1.260 231 H CA -0.768 55.226 56.048 -0.091 0.000 1.160 231 H CB 0.705 30.383 29.762 -0.140 0.000 1.879 231 H HN 0.470 nan 8.280 nan 0.000 0.544 232 F N -0.447 119.460 119.950 -0.073 0.000 2.900 232 F HA 0.450 4.976 4.527 -0.000 0.000 0.321 232 F C -1.956 173.876 175.800 0.053 0.000 1.160 232 F CA -1.171 56.787 58.000 -0.071 0.000 0.890 232 F CB 0.824 39.807 39.000 -0.029 0.000 1.334 232 F HN 0.406 nan 8.300 nan 0.000 0.459 233 N N 0.784 119.660 118.700 0.294 0.000 2.419 233 N HA 0.176 4.916 4.740 -0.000 0.000 0.277 233 N C -1.662 174.056 175.510 0.347 0.000 1.006 233 N CA -0.370 52.799 53.050 0.198 0.000 0.923 233 N CB 1.038 39.590 38.487 0.109 0.000 1.140 233 N HN 0.742 nan 8.380 nan 0.000 0.488 234 H N 2.384 121.551 119.070 0.162 0.000 2.595 234 H HA 0.132 4.688 4.556 -0.000 0.000 0.313 234 H C -0.348 174.973 175.328 -0.011 0.000 1.023 234 H CA -0.584 55.541 56.048 0.128 0.000 1.218 234 H CB 0.843 30.706 29.762 0.167 0.000 1.403 234 H HN 0.473 nan 8.280 nan 0.000 0.477 235 K N 3.779 123.958 120.400 -0.368 0.000 2.350 235 K HA 0.449 4.769 4.320 -0.000 0.000 0.279 235 K C -0.069 176.288 176.600 -0.406 0.000 1.027 235 K CA -0.592 55.509 56.287 -0.309 0.000 0.969 235 K CB 1.366 33.740 32.500 -0.209 0.000 0.954 235 K HN 0.515 nan 8.250 nan 0.000 0.474 236 G N 1.665 110.367 108.800 -0.164 0.000 3.042 236 G HA2 0.392 4.352 3.960 -0.000 0.000 0.278 236 G HA3 0.392 4.352 3.960 -0.000 0.000 0.278 236 G C -1.988 172.962 174.900 0.084 0.000 1.371 236 G CA -1.277 43.857 45.100 0.057 0.000 1.009 236 G HN 0.498 nan 8.290 nan 0.000 0.523 237 P HA -0.024 nan 4.420 nan 0.000 0.233 237 P C 0.530 177.893 177.300 0.106 0.000 1.167 237 P CA 0.738 63.906 63.100 0.114 0.000 0.770 237 P CB 0.074 31.852 31.700 0.129 0.000 0.837 238 N N -1.045 117.751 118.700 0.160 0.000 2.187 238 N HA 0.354 5.093 4.740 -0.000 0.000 0.212 238 N C 0.618 176.143 175.510 0.026 0.000 1.152 238 N CA -0.127 53.001 53.050 0.130 0.000 0.872 238 N CB 0.769 39.389 38.487 0.221 0.000 1.025 238 N HN 0.044 nan 8.380 nan 0.000 0.514 239 G N 0.233 108.993 108.800 -0.066 0.000 2.343 239 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.465 239 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.465 239 G C -1.336 173.318 174.900 -0.409 0.000 1.282 239 G CA -0.821 44.158 45.100 -0.202 0.000 0.996 239 G HN 0.024 nan 8.290 nan 0.000 0.521 240 V N 1.730 121.422 119.914 -0.369 0.000 2.546 240 V HA 0.554 4.674 4.120 -0.000 0.000 0.284 240 V C -0.050 175.738 176.094 -0.510 0.000 1.050 240 V CA -0.448 61.649 62.300 -0.337 0.000 0.981 240 V CB 1.365 33.101 31.823 -0.145 0.000 0.990 240 V HN 0.712 nan 8.190 nan 0.000 0.474 241 H N 2.411 121.449 119.070 -0.053 0.000 2.547 241 H HA 0.423 4.979 4.556 -0.000 0.000 0.342 241 H C -0.611 174.717 175.328 0.000 0.000 1.048 241 H CA -0.611 55.420 56.048 -0.029 0.000 1.204 241 H CB 2.050 31.749 29.762 -0.105 0.000 1.493 241 H HN 0.404 nan 8.280 nan 0.000 0.511 242 V N 3.827 123.805 119.914 0.106 0.000 2.637 242 V HA 0.072 4.192 4.120 -0.000 0.000 0.296 242 V C 0.366 176.414 176.094 -0.076 0.000 1.046 242 V CA -0.205 62.104 62.300 0.015 0.000 1.066 242 V CB 1.222 33.070 31.823 0.042 0.000 0.968 242 V HN 0.435 nan 8.190 nan 0.000 0.483 243 V N 6.351 126.080 119.914 -0.308 0.000 2.531 243 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 243 V C -0.200 175.592 176.094 -0.504 0.000 1.034 243 V CA -0.521 61.487 62.300 -0.486 0.000 0.865 243 V CB 1.773 33.049 31.823 -0.912 0.000 0.995 243 V HN 0.821 nan 8.190 nan 0.000 0.424 244 M N 4.463 123.862 119.600 -0.335 0.000 2.364 244 M HA 0.646 5.126 4.480 -0.000 0.000 0.334 244 M C -1.085 174.902 176.300 -0.522 0.000 1.107 244 M CA -0.763 54.298 55.300 -0.399 0.000 0.988 244 M CB 2.284 34.696 32.600 -0.312 0.000 1.673 244 M HN 0.386 nan 8.290 nan 0.000 0.441 245 V N 3.707 123.236 119.914 -0.643 0.000 2.459 245 V HA 0.609 4.728 4.120 -0.000 0.000 0.295 245 V C -0.852 174.853 176.094 -0.648 0.000 1.029 245 V CA -0.477 61.522 62.300 -0.502 0.000 0.874 245 V CB 1.251 32.853 31.823 -0.369 0.000 0.985 245 V HN 0.651 nan 8.190 nan 0.000 0.438 246 F N 1.241 121.165 119.950 -0.043 0.000 2.640 246 F HA 0.573 5.099 4.527 -0.000 0.000 0.324 246 F C 0.445 176.250 175.800 0.009 0.000 1.077 246 F CA -1.102 56.892 58.000 -0.009 0.000 0.965 246 F CB 1.310 40.300 39.000 -0.015 0.000 1.351 246 F HN 0.604 nan 8.300 nan 0.000 0.487 247 E N 0.150 120.488 120.200 0.229 0.000 2.349 247 E HA 0.514 4.863 4.350 -0.000 0.000 0.262 247 E C -1.274 175.403 176.600 0.127 0.000 1.088 247 E CA -0.762 55.725 56.400 0.145 0.000 0.899 247 E CB 1.376 31.141 29.700 0.108 0.000 1.044 247 E HN 0.304 nan 8.360 nan 0.000 0.420 248 V N 3.118 123.093 119.914 0.103 0.000 2.432 248 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 248 V C 0.208 176.329 176.094 0.045 0.000 1.046 248 V CA -0.304 62.041 62.300 0.074 0.000 0.945 248 V CB -0.011 31.859 31.823 0.079 0.000 0.992 248 V HN 0.537 nan 8.190 nan 0.000 0.471 249 L N 3.309 124.546 121.223 0.024 0.000 2.323 249 L HA 0.686 5.026 4.340 -0.000 0.000 0.265 249 L C 1.318 178.186 176.870 -0.004 0.000 1.012 249 L CA -0.537 54.309 54.840 0.010 0.000 0.820 249 L CB 1.920 43.982 42.059 0.006 0.000 1.334 249 L HN 0.749 nan 8.230 nan 0.000 0.427 250 G N 0.584 109.379 108.800 -0.009 0.000 2.199 250 G HA2 0.002 3.962 3.960 -0.000 0.000 0.364 250 G HA3 0.002 3.962 3.960 -0.000 0.000 0.364 250 G C 0.083 174.970 174.900 -0.022 0.000 1.465 250 G CA -0.222 44.867 45.100 -0.018 0.000 1.049 250 G HN 0.568 nan 8.290 nan 0.000 0.522 251 E N 0.535 120.719 120.200 -0.027 0.000 2.312 251 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 251 E C 0.217 176.800 176.600 -0.028 0.000 1.122 251 E CA -0.425 55.958 56.400 -0.028 0.000 0.922 251 E CB 0.833 30.515 29.700 -0.030 0.000 1.109 251 E HN 0.560 nan 8.360 nan 0.000 0.442 252 N N -0.452 118.232 118.700 -0.027 0.000 2.447 252 N HA 0.048 4.787 4.740 -0.000 0.000 0.271 252 N C 0.674 176.166 175.510 -0.030 0.000 1.226 252 N CA -0.526 52.508 53.050 -0.028 0.000 0.980 252 N CB 0.362 38.834 38.487 -0.025 0.000 1.206 252 N HN 0.166 nan 8.380 nan 0.000 0.558 253 L N -0.207 120.996 121.223 -0.033 0.000 2.187 253 L HA 0.028 4.368 4.340 -0.000 0.000 0.213 253 L C 1.968 178.818 176.870 -0.033 0.000 1.100 253 L CA 1.063 55.882 54.840 -0.035 0.000 0.765 253 L CB -1.019 41.019 42.059 -0.036 0.000 0.904 253 L HN 0.633 nan 8.230 nan 0.000 0.437 254 L N -1.230 119.982 121.223 -0.019 0.000 2.079 254 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 254 L C 2.515 179.369 176.870 -0.026 0.000 1.081 254 L CA 1.327 56.160 54.840 -0.010 0.000 0.752 254 L CB -0.503 41.571 42.059 0.024 0.000 0.896 254 L HN 0.337 nan 8.230 nan 0.000 0.433 255 A N -0.604 122.203 122.820 -0.021 0.000 1.968 255 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 255 A C 2.236 179.804 177.584 -0.026 0.000 1.169 255 A CA 1.046 53.070 52.037 -0.022 0.000 0.638 255 A CB -0.497 18.489 19.000 -0.024 0.000 0.812 255 A HN 0.414 nan 8.150 nan 0.000 0.446 256 L N -0.456 120.751 121.223 -0.026 0.000 2.093 256 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 256 L C 2.302 179.199 176.870 0.044 0.000 1.085 256 L CA 1.267 56.111 54.840 0.008 0.000 0.755 256 L CB -0.233 41.807 42.059 -0.031 0.000 0.904 256 L HN 0.415 nan 8.230 nan 0.000 0.435 257 I N -0.216 120.318 120.570 -0.060 0.000 2.252 257 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 257 I C 2.420 178.394 176.117 -0.238 0.000 1.102 257 I CA 1.269 62.462 61.300 -0.178 0.000 1.385 257 I CB -0.205 37.609 38.000 -0.310 0.000 1.064 257 I HN 0.209 nan 8.210 nan 0.000 0.414 258 K N 0.874 121.178 120.400 -0.161 0.000 2.057 258 K HA -0.203 4.116 4.320 -0.000 0.000 0.206 258 K C 2.144 178.737 176.600 -0.011 0.000 1.050 258 K CA 1.136 57.397 56.287 -0.042 0.000 0.935 258 K CB -0.191 32.327 32.500 0.028 0.000 0.715 258 K HN 0.168 nan 8.250 nan 0.000 0.439 259 K N 0.550 120.931 120.400 -0.031 0.000 2.074 259 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 259 K C 0.872 177.343 176.600 -0.215 0.000 1.048 259 K CA 1.548 57.766 56.287 -0.116 0.000 0.926 259 K CB -0.056 32.365 32.500 -0.132 0.000 0.713 259 K HN 0.161 nan 8.250 nan 0.000 0.444 260 Y N 1.642 121.908 120.300 -0.056 0.000 2.537 260 Y HA 0.119 4.669 4.550 -0.000 0.000 0.303 260 Y C -0.447 175.445 175.900 -0.013 0.000 1.176 260 Y CA 0.028 58.108 58.100 -0.033 0.000 1.273 260 Y CB -0.090 38.348 38.460 -0.036 0.000 1.110 260 Y HN 0.169 nan 8.280 nan 0.000 0.518 261 E N -0.531 119.716 120.200 0.078 0.000 2.238 261 E HA -0.339 4.011 4.350 -0.000 0.000 0.219 261 E C -0.618 176.113 176.600 0.217 0.000 1.275 261 E CA 0.802 57.284 56.400 0.138 0.000 0.714 261 E CB -1.930 27.819 29.700 0.081 0.000 1.154 261 E HN 0.687 nan 8.360 nan 0.000 0.363 262 H N -2.147 116.946 119.070 0.040 0.000 2.690 262 H HA -0.229 4.327 4.556 -0.000 0.000 0.309 262 H C 0.940 176.285 175.328 0.029 0.000 1.138 262 H CA 1.581 57.636 56.048 0.011 0.000 1.142 262 H CB -0.925 28.824 29.762 -0.023 0.000 1.410 262 H HN 0.422 nan 8.280 nan 0.000 0.409 263 R N -0.023 120.551 120.500 0.124 0.000 2.437 263 R HA 0.371 4.711 4.340 -0.000 0.000 0.257 263 R C 0.691 177.029 176.300 0.064 0.000 0.927 263 R CA 0.437 56.602 56.100 0.107 0.000 1.078 263 R CB 1.250 31.616 30.300 0.111 0.000 1.161 263 R HN 0.394 nan 8.270 nan 0.000 0.529 264 G N 1.716 110.526 108.800 0.017 0.000 3.055 264 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 264 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 264 G C -0.737 174.071 174.900 -0.153 0.000 1.212 264 G CA -1.059 44.002 45.100 -0.064 0.000 0.822 264 G HN 0.046 nan 8.290 nan 0.000 0.610 265 I N 2.924 123.345 120.570 -0.248 0.000 2.440 265 I HA 0.321 4.491 4.170 -0.000 0.000 0.294 265 I C -1.736 174.190 176.117 -0.318 0.000 0.995 265 I CA -2.249 58.757 61.300 -0.490 0.000 1.306 265 I CB 1.816 39.620 38.000 -0.327 0.000 1.407 265 I HN 0.215 nan 8.210 nan 0.000 0.501 266 P HA 0.016 nan 4.420 nan 0.000 0.262 266 P C 0.743 177.954 177.300 -0.148 0.000 1.182 266 P CA 0.141 63.131 63.100 -0.184 0.000 0.761 266 P CB 0.467 32.072 31.700 -0.159 0.000 0.795 267 L N 3.664 124.816 121.223 -0.117 0.000 2.187 267 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 267 L C 2.113 178.838 176.870 -0.242 0.000 1.100 267 L CA 1.309 56.085 54.840 -0.107 0.000 0.765 267 L CB -0.818 41.226 42.059 -0.025 0.000 0.904 267 L HN 0.498 nan 8.230 nan 0.000 0.437 268 I N -3.840 116.532 120.570 -0.330 0.000 2.454 268 I HA -0.291 3.878 4.170 -0.000 0.000 0.254 268 I C 2.140 178.029 176.117 -0.381 0.000 1.156 268 I CA 1.631 62.686 61.300 -0.408 0.000 1.433 268 I CB -0.638 37.056 38.000 -0.510 0.000 1.082 268 I HN 0.128 nan 8.210 nan 0.000 0.432 269 Y N 1.054 121.269 120.300 -0.141 0.000 2.301 269 Y HA 0.031 4.581 4.550 -0.000 0.000 0.295 269 Y C 2.746 178.571 175.900 -0.124 0.000 1.119 269 Y CA 0.562 58.589 58.100 -0.122 0.000 1.162 269 Y CB -0.189 38.197 38.460 -0.124 0.000 1.046 269 Y HN -0.111 nan 8.280 nan 0.000 0.538 270 V N 0.854 120.778 119.914 0.018 0.000 2.332 270 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 270 V C 1.979 178.043 176.094 -0.051 0.000 1.055 270 V CA 1.966 64.273 62.300 0.012 0.000 1.038 270 V CB -0.565 31.299 31.823 0.068 0.000 0.651 270 V HN 0.380 nan 8.190 nan 0.000 0.450 271 K N -0.417 119.840 120.400 -0.239 0.000 2.097 271 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 271 K C 2.293 178.760 176.600 -0.221 0.000 1.049 271 K CA 1.453 57.500 56.287 -0.400 0.000 0.933 271 K CB -0.200 31.906 32.500 -0.656 0.000 0.717 271 K HN 0.561 nan 8.250 nan 0.000 0.442 272 Q N 0.665 120.376 119.800 -0.148 0.000 2.046 272 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 272 Q C 2.211 178.162 176.000 -0.082 0.000 0.975 272 Q CA 1.276 57.019 55.803 -0.099 0.000 0.836 272 Q CB -0.156 28.559 28.738 -0.038 0.000 0.896 272 Q HN 0.295 nan 8.270 nan 0.000 0.428 273 I N 0.490 121.036 120.570 -0.041 0.000 2.127 273 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 273 I C 2.360 178.465 176.117 -0.021 0.000 1.075 273 I CA 1.090 62.372 61.300 -0.030 0.000 1.334 273 I CB -0.318 37.682 38.000 0.001 0.000 1.040 273 I HN 0.109 nan 8.210 nan 0.000 0.405 274 S N 0.385 116.103 115.700 0.030 0.000 2.353 274 S HA -0.275 4.194 4.470 -0.000 0.000 0.222 274 S C 2.008 176.656 174.600 0.080 0.000 1.035 274 S CA 1.707 59.981 58.200 0.124 0.000 1.025 274 S CB -0.324 63.045 63.200 0.282 0.000 0.902 274 S HN 0.327 nan 8.310 nan 0.000 0.440 275 K N 0.919 121.316 120.400 -0.006 0.000 2.026 275 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 275 K C 2.399 178.935 176.600 -0.107 0.000 1.048 275 K CA 1.369 57.634 56.287 -0.037 0.000 0.929 275 K CB -0.124 32.320 32.500 -0.092 0.000 0.713 275 K HN 0.356 nan 8.250 nan 0.000 0.439 276 Q N 0.295 119.958 119.800 -0.229 0.000 2.119 276 Q HA -0.119 4.220 4.340 -0.000 0.000 0.201 276 Q C 2.186 177.998 176.000 -0.313 0.000 0.972 276 Q CA 1.157 56.638 55.803 -0.538 0.000 0.847 276 Q CB -0.046 28.216 28.738 -0.793 0.000 0.903 276 Q HN 0.360 nan 8.270 nan 0.000 0.433 277 L N 0.497 121.635 121.223 -0.141 0.000 2.046 277 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 277 L C 2.057 178.919 176.870 -0.014 0.000 1.077 277 L CA 1.108 55.916 54.840 -0.054 0.000 0.747 277 L CB -0.088 41.960 42.059 -0.019 0.000 0.896 277 L HN 0.299 nan 8.230 nan 0.000 0.432 278 L N -0.782 120.452 121.223 0.018 0.000 2.141 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 278 L C 2.449 179.347 176.870 0.047 0.000 1.094 278 L CA 0.822 55.695 54.840 0.056 0.000 0.763 278 L CB -0.346 41.781 42.059 0.114 0.000 0.908 278 L HN 0.302 nan 8.230 nan 0.000 0.437 279 L N -0.539 120.697 121.223 0.022 0.000 2.093 279 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 279 L C 2.611 179.543 176.870 0.104 0.000 1.085 279 L CA 1.324 56.199 54.840 0.058 0.000 0.755 279 L CB -0.908 41.177 42.059 0.045 0.000 0.904 279 L HN 0.309 nan 8.230 nan 0.000 0.435 280 G N -0.197 108.657 108.800 0.089 0.000 2.394 280 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.214 280 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.214 280 G C 1.607 176.556 174.900 0.082 0.000 1.176 280 G CA 0.293 45.473 45.100 0.134 0.000 0.786 280 G HN 0.193 nan 8.290 nan 0.000 0.533 281 L N 0.531 121.740 121.223 -0.024 0.000 2.083 281 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 281 L C 2.547 179.233 176.870 -0.307 0.000 1.083 281 L CA 1.602 56.300 54.840 -0.237 0.000 0.752 281 L CB -0.377 41.567 42.059 -0.191 0.000 0.899 281 L HN 0.266 nan 8.230 nan 0.000 0.433 282 D N -0.676 119.703 120.400 -0.036 0.000 2.117 282 D HA -0.296 4.343 4.640 -0.000 0.000 0.197 282 D C 2.115 178.484 176.300 0.114 0.000 0.987 282 D CA 1.239 55.281 54.000 0.070 0.000 0.829 282 D CB -0.123 40.742 40.800 0.110 0.000 0.961 282 D HN 0.305 nan 8.370 nan 0.000 0.460 283 Y N 0.471 120.781 120.300 0.016 0.000 2.181 283 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 283 Y C 2.186 178.119 175.900 0.055 0.000 1.146 283 Y CA 1.621 59.747 58.100 0.043 0.000 1.164 283 Y CB -0.351 38.137 38.460 0.047 0.000 0.982 283 Y HN 0.015 nan 8.280 nan 0.000 0.515 284 M N -1.070 118.498 119.600 -0.053 0.000 2.086 284 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 284 M C 2.083 178.421 176.300 0.063 0.000 1.067 284 M CA 1.716 56.967 55.300 -0.083 0.000 1.116 284 M CB -0.426 32.167 32.600 -0.012 0.000 1.348 284 M HN 0.303 nan 8.290 nan 0.000 0.407 285 H N -0.467 118.647 119.070 0.074 0.000 2.333 285 H HA 0.017 4.573 4.556 -0.000 0.000 0.302 285 H C 2.137 177.509 175.328 0.073 0.000 1.075 285 H CA 1.363 57.487 56.048 0.127 0.000 1.348 285 H CB -0.397 29.524 29.762 0.266 0.000 1.393 285 H HN 0.306 nan 8.280 nan 0.000 0.509 286 R N -0.105 120.503 120.500 0.180 0.000 2.100 286 R HA 0.042 4.382 4.340 -0.000 0.000 0.220 286 R C 2.189 178.486 176.300 -0.005 0.000 1.091 286 R CA 0.690 56.835 56.100 0.075 0.000 0.986 286 R CB 0.273 30.622 30.300 0.081 0.000 0.888 286 R HN 0.028 nan 8.270 nan 0.000 0.444 287 R N -1.101 119.354 120.500 -0.074 0.000 2.206 287 R HA 0.116 4.456 4.340 -0.000 0.000 0.198 287 R C 1.585 177.780 176.300 -0.174 0.000 0.986 287 R CA 0.781 56.800 56.100 -0.135 0.000 1.029 287 R CB 0.245 30.433 30.300 -0.188 0.000 0.966 287 R HN 0.152 nan 8.270 nan 0.000 0.487 288 C N -1.783 117.388 119.300 -0.214 0.000 2.700 288 C HA 0.445 4.904 4.460 -0.000 0.000 0.297 288 C C 1.244 176.325 174.990 0.152 0.000 1.293 288 C CA 0.191 59.167 59.018 -0.070 0.000 1.756 288 C CB 0.073 27.706 27.740 -0.179 0.000 2.210 288 C HN 0.656 nan 8.230 nan 0.000 0.553 289 G N 1.507 110.390 108.800 0.137 0.000 2.212 289 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 289 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 289 G C -0.297 174.835 174.900 0.386 0.000 1.062 289 G CA 0.025 45.306 45.100 0.301 0.000 0.815 289 G HN 0.563 nan 8.290 nan 0.000 0.497 290 I N 0.124 120.805 120.570 0.185 0.000 2.474 290 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 290 I C 0.432 176.650 176.117 0.167 0.000 1.005 290 I CA -1.187 60.133 61.300 0.034 0.000 1.113 290 I CB 1.808 39.721 38.000 -0.144 0.000 1.289 290 I HN -0.030 nan 8.210 nan 0.000 0.436 291 I N 4.803 125.430 120.570 0.094 0.000 2.378 291 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 291 I C 1.103 177.293 176.117 0.122 0.000 0.992 291 I CA -0.543 60.848 61.300 0.151 0.000 1.154 291 I CB 1.619 39.689 38.000 0.116 0.000 1.315 291 I HN 0.692 nan 8.210 nan 0.000 0.448 292 H N 5.057 124.184 119.070 0.094 0.000 2.333 292 H HA -0.142 4.414 4.556 -0.000 0.000 0.302 292 H C 1.607 176.931 175.328 -0.006 0.000 1.075 292 H CA 2.466 58.533 56.048 0.032 0.000 1.348 292 H CB 0.606 30.389 29.762 0.035 0.000 1.393 292 H HN 0.926 nan 8.280 nan 0.000 0.509 293 T N -2.035 112.616 114.554 0.162 0.000 7.679 293 T HA -0.261 4.089 4.350 -0.000 0.000 0.300 293 T C 0.195 174.935 174.700 0.066 0.000 2.098 293 T CA 1.791 63.883 62.100 -0.013 0.000 3.313 293 T CB -1.992 66.792 68.868 -0.140 0.000 1.898 293 T HN 0.476 nan 8.240 nan 0.000 1.144 294 D N 0.329 120.951 120.400 0.370 0.000 3.100 294 D HA 0.389 5.029 4.640 -0.000 0.000 0.350 294 D C -0.254 176.111 176.300 0.107 0.000 1.310 294 D CA -0.629 53.509 54.000 0.230 0.000 0.741 294 D CB -0.084 40.818 40.800 0.170 0.000 1.248 294 D HN 0.553 nan 8.370 nan 0.000 0.527 295 I N 2.464 122.969 120.570 -0.108 0.000 2.471 295 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 295 I C 0.629 176.521 176.117 -0.375 0.000 1.079 295 I CA 0.348 61.440 61.300 -0.348 0.000 1.398 295 I CB 0.200 38.061 38.000 -0.231 0.000 1.403 295 I HN 0.282 nan 8.210 nan 0.000 0.530 296 K N 6.879 127.011 120.400 -0.447 0.000 2.711 296 K HA 0.397 4.717 4.320 -0.000 0.000 0.294 296 K C -2.824 173.567 176.600 -0.348 0.000 1.037 296 K CA -1.080 54.773 56.287 -0.724 0.000 0.858 296 K CB 1.342 33.351 32.500 -0.819 0.000 1.521 296 K HN -0.013 nan 8.250 nan 0.000 0.386 297 P HA -0.220 nan 4.420 nan 0.000 0.216 297 P C 0.473 177.736 177.300 -0.062 0.000 1.150 297 P CA 1.613 64.661 63.100 -0.087 0.000 0.843 297 P CB 0.144 31.845 31.700 0.002 0.000 0.787 298 E N -0.514 119.657 120.200 -0.048 0.000 2.268 298 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 298 E C 1.309 177.888 176.600 -0.035 0.000 0.995 298 E CA 0.710 57.097 56.400 -0.022 0.000 0.836 298 E CB -0.597 29.107 29.700 0.007 0.000 0.763 298 E HN 0.283 nan 8.360 nan 0.000 0.491 299 N N -0.007 118.657 118.700 -0.061 0.000 2.268 299 N HA 0.055 4.795 4.740 -0.000 0.000 0.204 299 N C -1.003 174.470 175.510 -0.063 0.000 1.124 299 N CA 0.154 53.179 53.050 -0.042 0.000 0.838 299 N CB 1.187 39.671 38.487 -0.005 0.000 0.994 299 N HN -0.074 nan 8.380 nan 0.000 0.489 300 V N 2.240 122.113 119.914 -0.068 0.000 2.350 300 V HA 0.382 4.501 4.120 -0.000 0.000 0.285 300 V C 0.069 176.142 176.094 -0.036 0.000 1.014 300 V CA -0.686 61.581 62.300 -0.055 0.000 0.831 300 V CB 1.753 33.537 31.823 -0.064 0.000 1.000 300 V HN 0.005 nan 8.190 nan 0.000 0.433 301 L N 6.360 127.569 121.223 -0.025 0.000 2.343 301 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 301 L C 0.094 176.960 176.870 -0.007 0.000 1.056 301 L CA -0.334 54.494 54.840 -0.020 0.000 0.804 301 L CB 1.537 43.583 42.059 -0.022 0.000 1.203 301 L HN 0.754 nan 8.230 nan 0.000 0.440 302 M N 1.184 120.777 119.600 -0.012 0.000 2.948 302 M HA 0.803 5.283 4.480 -0.000 0.000 0.278 302 M C -1.726 174.567 176.300 -0.010 0.000 1.293 302 M CA -0.645 54.651 55.300 -0.006 0.000 0.777 302 M CB 2.821 35.408 32.600 -0.021 0.000 1.713 302 M HN 0.541 nan 8.290 nan 0.000 0.444 303 E N 0.766 120.961 120.200 -0.010 0.000 2.584 303 E HA 0.285 4.634 4.350 -0.000 0.000 0.295 303 E C -1.942 174.653 176.600 -0.008 0.000 1.109 303 E CA -0.552 55.840 56.400 -0.013 0.000 0.900 303 E CB 0.719 30.416 29.700 -0.004 0.000 1.195 303 E HN 0.853 nan 8.360 nan 0.000 0.433 304 I N 2.716 123.277 120.570 -0.016 0.000 2.598 304 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 304 I C 1.439 177.562 176.117 0.011 0.000 1.140 304 I CA -0.146 61.152 61.300 -0.003 0.000 1.420 304 I CB 0.904 38.899 38.000 -0.008 0.000 1.387 304 I HN 0.417 nan 8.210 nan 0.000 0.553 305 V N 4.287 124.215 119.914 0.023 0.000 2.492 305 V HA 0.002 4.122 4.120 -0.000 0.000 0.241 305 V C 0.418 176.524 176.094 0.019 0.000 1.041 305 V CA 1.248 63.561 62.300 0.021 0.000 1.057 305 V CB -0.324 31.516 31.823 0.028 0.000 0.711 305 V HN 0.873 nan 8.190 nan 0.000 0.468 540 P HA -0.026 nan 4.420 nan 0.000 0.217 540 P C 0.790 178.098 177.300 0.013 0.000 1.148 540 P CA 1.292 64.402 63.100 0.017 0.000 0.828 540 P CB 0.053 31.759 31.700 0.009 0.000 0.783 541 E N -1.748 118.462 120.200 0.016 0.000 2.538 541 E HA 0.114 4.464 4.350 -0.000 0.000 0.207 541 E C -0.050 176.555 176.600 0.009 0.000 1.002 541 E CA -0.156 56.245 56.400 0.002 0.000 0.952 541 E CB -0.487 29.210 29.700 -0.004 0.000 1.031 541 E HN 0.178 nan 8.360 nan 0.000 0.476 542 N N 0.791 119.524 118.700 0.055 0.000 2.735 542 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 542 N C -0.479 175.122 175.510 0.153 0.000 1.083 542 N CA 0.579 53.710 53.050 0.134 0.000 0.703 542 N CB -1.727 36.761 38.487 0.001 0.000 1.005 542 N HN 0.255 nan 8.380 nan 0.000 0.550 543 L N 1.065 122.348 121.223 0.100 0.000 2.307 543 L HA 0.621 4.960 4.340 -0.000 0.000 0.282 543 L C 1.063 177.985 176.870 0.087 0.000 1.051 543 L CA -0.686 54.201 54.840 0.078 0.000 0.804 543 L CB 1.135 43.217 42.059 0.038 0.000 1.197 543 L HN 0.152 nan 8.230 nan 0.000 0.431 544 I N 0.211 120.832 120.570 0.086 0.000 3.145 544 I HA 0.709 4.879 4.170 -0.000 0.000 0.313 544 I C -1.226 174.926 176.117 0.059 0.000 1.122 544 I CA -0.965 60.370 61.300 0.057 0.000 0.987 544 I CB 2.358 40.381 38.000 0.038 0.000 1.236 544 I HN 0.464 nan 8.210 nan 0.000 0.453 545 Q N 2.475 122.310 119.800 0.058 0.000 2.359 545 Q HA 0.712 5.052 4.340 -0.000 0.000 0.274 545 Q C -1.354 174.703 176.000 0.095 0.000 1.074 545 Q CA -0.534 55.332 55.803 0.106 0.000 0.810 545 Q CB 2.656 31.453 28.738 0.098 0.000 1.342 545 Q HN 0.720 nan 8.270 nan 0.000 0.427 546 I N -1.525 119.134 120.570 0.148 0.000 2.957 546 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 546 I C -1.281 174.932 176.117 0.161 0.000 1.063 546 I CA -0.545 60.813 61.300 0.097 0.000 1.033 546 I CB 2.255 40.272 38.000 0.028 0.000 1.230 546 I HN 0.409 nan 8.210 nan 0.000 0.447 547 K N 3.996 124.446 120.400 0.083 0.000 2.553 547 K HA 0.536 4.856 4.320 -0.000 0.000 0.250 547 K C -1.411 175.213 176.600 0.040 0.000 0.953 547 K CA -0.581 55.754 56.287 0.080 0.000 0.800 547 K CB 2.402 34.932 32.500 0.050 0.000 1.243 547 K HN 0.604 nan 8.250 nan 0.000 0.435 548 I N 2.962 123.563 120.570 0.051 0.000 2.581 548 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 548 I C 0.569 176.711 176.117 0.041 0.000 1.129 548 I CA 0.199 61.516 61.300 0.028 0.000 1.397 548 I CB 0.646 38.675 38.000 0.049 0.000 1.399 548 I HN 0.624 nan 8.210 nan 0.000 0.537 549 A N 4.666 127.498 122.820 0.020 0.000 2.261 549 A HA 0.469 4.788 4.320 -0.000 0.000 0.323 549 A C -0.018 177.578 177.584 0.021 0.000 1.107 549 A CA -0.488 51.532 52.037 -0.029 0.000 0.883 549 A CB 0.632 19.584 19.000 -0.081 0.000 1.251 549 A HN 0.769 nan 8.150 nan 0.000 0.502 550 D N -0.910 119.416 120.400 -0.124 0.000 3.478 550 D HA -0.129 4.510 4.640 -0.000 0.000 0.219 550 D C -0.134 176.080 176.300 -0.143 0.000 1.143 550 D CA 0.629 54.548 54.000 -0.135 0.000 1.047 550 D CB -0.923 39.831 40.800 -0.077 0.000 0.820 550 D HN 0.432 nan 8.370 nan 0.000 0.393 551 L N 2.151 123.277 121.223 -0.161 0.000 2.688 551 L HA 0.237 4.576 4.340 -0.000 0.000 0.234 551 L C 2.374 179.148 176.870 -0.160 0.000 1.192 551 L CA 0.360 55.079 54.840 -0.202 0.000 0.984 551 L CB -0.171 41.822 42.059 -0.111 0.000 1.232 551 L HN 0.487 nan 8.230 nan 0.000 0.465 552 G N 0.249 108.971 108.800 -0.131 0.000 2.470 552 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.220 552 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.220 552 G C 1.163 176.094 174.900 0.053 0.000 1.121 552 G CA 0.378 45.461 45.100 -0.027 0.000 0.766 552 G HN 0.394 nan 8.290 nan 0.000 0.553 553 N N 0.438 119.105 118.700 -0.055 0.000 2.204 553 N HA 0.272 5.012 4.740 -0.000 0.000 0.219 553 N C 0.720 176.204 175.510 -0.043 0.000 1.151 553 N CA 0.108 53.147 53.050 -0.019 0.000 0.867 553 N CB 0.976 39.439 38.487 -0.039 0.000 1.043 553 N HN 0.290 nan 8.380 nan 0.000 0.516 554 A N 0.887 123.642 122.820 -0.108 0.000 2.366 554 A HA 0.500 4.819 4.320 -0.000 0.000 0.249 554 A C 0.788 178.377 177.584 0.008 0.000 1.084 554 A CA -0.272 51.695 52.037 -0.117 0.000 0.794 554 A CB 0.289 19.169 19.000 -0.199 0.000 1.034 554 A HN 0.461 nan 8.150 nan 0.000 0.491 555 C N -1.761 117.485 119.300 -0.090 0.000 3.340 555 C HA 0.908 5.367 4.460 -0.000 0.000 0.333 555 C C -1.130 173.679 174.990 -0.301 0.000 1.464 555 C CA -1.393 57.505 59.018 -0.199 0.000 1.337 555 C CB -0.139 27.518 27.740 -0.139 0.000 1.740 555 C HN 0.868 nan 8.230 nan 0.000 0.450 556 W N 0.120 121.335 121.300 -0.142 0.000 2.436 556 W HA 0.537 5.197 4.660 -0.000 0.000 0.347 556 W C 1.382 177.863 176.519 -0.063 0.000 1.136 556 W CA -0.416 56.883 57.345 -0.077 0.000 1.286 556 W CB 0.347 29.692 29.460 -0.192 0.000 1.253 556 W HN 0.909 nan 8.180 nan 0.000 0.617 557 Y N 0.103 120.549 120.300 0.244 0.000 2.274 557 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 557 Y C 1.411 177.315 175.900 0.006 0.000 1.145 557 Y CA 1.830 59.997 58.100 0.112 0.000 1.203 557 Y CB -0.516 38.000 38.460 0.092 0.000 0.984 557 Y HN 0.341 nan 8.280 nan 0.000 0.533 558 D N -0.002 119.816 120.400 -0.971 0.000 2.424 558 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 558 D C -0.376 175.640 176.300 -0.474 0.000 1.150 558 D CA -0.058 53.477 54.000 -0.775 0.000 0.831 558 D CB -0.092 40.106 40.800 -1.003 0.000 0.981 558 D HN 0.661 nan 8.370 nan 0.000 0.500 559 E N 0.484 120.488 120.200 -0.326 0.000 2.640 559 E HA 0.084 4.434 4.350 -0.000 0.000 0.360 559 E C -1.172 175.287 176.600 -0.235 0.000 1.014 559 E CA -0.531 55.706 56.400 -0.273 0.000 0.757 559 E CB 0.392 29.960 29.700 -0.219 0.000 1.565 559 E HN -0.007 nan 8.360 nan 0.000 0.381 560 H N 1.696 120.564 119.070 -0.336 0.000 2.546 560 H HA 0.179 4.735 4.556 -0.000 0.000 0.365 560 H C 0.151 175.351 175.328 -0.213 0.000 1.220 560 H CA 0.067 55.953 56.048 -0.271 0.000 1.386 560 H CB 0.555 30.158 29.762 -0.265 0.000 1.510 560 H HN 0.567 nan 8.280 nan 0.000 0.591 561 Y N -1.129 119.318 120.300 0.245 0.000 2.483 561 Y HA 0.145 4.695 4.550 -0.000 0.000 0.258 561 Y C 0.992 176.977 175.900 0.142 0.000 1.083 561 Y CA 0.342 58.534 58.100 0.153 0.000 1.283 561 Y CB 1.384 39.915 38.460 0.119 0.000 1.178 561 Y HN 0.550 nan 8.280 nan 0.000 0.515 562 T N -1.210 113.553 114.554 0.348 0.000 2.827 562 T HA 0.177 4.527 4.350 -0.000 0.000 0.328 562 T C -0.745 174.170 174.700 0.357 0.000 1.598 562 T CA -0.664 61.598 62.100 0.271 0.000 1.043 562 T CB 0.898 69.877 68.868 0.185 0.000 1.447 562 T HN -0.038 nan 8.240 nan 0.000 0.491 563 N N 1.021 119.905 118.700 0.307 0.000 2.280 563 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 563 N C 0.028 175.634 175.510 0.160 0.000 1.109 563 N CA 0.048 53.329 53.050 0.384 0.000 0.855 563 N CB 0.630 39.339 38.487 0.370 0.000 0.974 563 N HN 0.393 nan 8.380 nan 0.000 0.482 564 S N 1.913 117.674 115.700 0.103 0.000 3.940 564 S HA 0.295 4.765 4.470 -0.000 0.000 0.210 564 S C 0.640 175.219 174.600 -0.035 0.000 1.419 564 S CA -0.526 57.692 58.200 0.031 0.000 0.912 564 S CB -0.520 62.707 63.200 0.045 0.000 1.489 564 S HN 0.261 nan 8.310 nan 0.000 0.469 565 I N -1.123 119.355 120.570 -0.153 0.000 3.100 565 I HA 0.630 4.799 4.170 -0.000 0.000 0.312 565 I C -0.479 175.524 176.117 -0.190 0.000 1.063 565 I CA -1.142 60.027 61.300 -0.219 0.000 1.031 565 I CB 0.890 38.603 38.000 -0.478 0.000 1.243 565 I HN 0.328 nan 8.210 nan 0.000 0.483 566 Q N -0.001 119.721 119.800 -0.129 0.000 3.197 566 Q HA -0.105 4.235 4.340 -0.000 0.000 0.025 566 Q C -0.936 175.084 176.000 0.034 0.000 1.701 566 Q CA 0.545 56.325 55.803 -0.037 0.000 0.234 566 Q CB -0.932 27.763 28.738 -0.071 0.000 1.166 566 Q HN 0.866 nan 8.270 nan 0.000 0.321 567 T N 0.685 115.318 114.554 0.131 0.000 2.875 567 T HA 0.318 4.668 4.350 -0.000 0.000 0.284 567 T C 0.987 175.791 174.700 0.173 0.000 0.995 567 T CA -0.295 61.906 62.100 0.168 0.000 1.060 567 T CB 1.568 70.587 68.868 0.252 0.000 0.967 567 T HN 0.611 nan 8.240 nan 0.000 0.476 568 R N 2.211 122.755 120.500 0.073 0.000 2.335 568 R HA -0.284 4.056 4.340 -0.000 0.000 0.219 568 R C 1.830 178.113 176.300 -0.028 0.000 1.088 568 R CA 2.550 58.656 56.100 0.010 0.000 0.828 568 R CB -0.757 29.496 30.300 -0.077 0.000 0.902 568 R HN 0.727 nan 8.270 nan 0.000 0.409 569 E N -1.342 118.680 120.200 -0.297 0.000 2.171 569 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 569 E C 1.414 177.803 176.600 -0.352 0.000 0.997 569 E CA 1.875 57.944 56.400 -0.552 0.000 0.810 569 E CB -0.208 28.797 29.700 -1.157 0.000 0.738 569 E HN 0.653 nan 8.360 nan 0.000 0.467 570 Y N -0.627 119.781 120.300 0.180 0.000 2.571 570 Y HA 0.261 4.811 4.550 -0.000 0.000 0.275 570 Y C 0.569 176.635 175.900 0.276 0.000 1.179 570 Y CA -0.518 57.744 58.100 0.270 0.000 1.242 570 Y CB 0.058 38.622 38.460 0.174 0.000 1.126 570 Y HN -0.205 nan 8.280 nan 0.000 0.524 571 R N 2.036 122.694 120.500 0.262 0.000 2.340 571 R HA 0.260 4.599 4.340 -0.000 0.000 0.300 571 R C 0.276 176.374 176.300 -0.337 0.000 1.069 571 R CA -0.096 56.000 56.100 -0.006 0.000 0.984 571 R CB 0.550 30.811 30.300 -0.064 0.000 1.003 571 R HN 0.275 nan 8.270 nan 0.000 0.459 572 S N 4.848 120.185 115.700 -0.605 0.000 2.592 572 S HA 0.207 4.676 4.470 -0.000 0.000 0.271 572 S C -1.598 172.394 174.600 -1.013 0.000 1.326 572 S CA -1.210 56.215 58.200 -1.292 0.000 1.024 572 S CB 1.402 64.147 63.200 -0.758 0.000 0.921 572 S HN 0.577 nan 8.310 nan 0.000 0.527 573 P HA -0.139 nan 4.420 nan 0.000 0.216 573 P C 0.786 177.846 177.300 -0.401 0.000 1.150 573 P CA 1.354 64.025 63.100 -0.714 0.000 0.837 573 P CB -0.028 31.288 31.700 -0.641 0.000 0.786 574 E N 0.163 120.174 120.200 -0.315 0.000 2.085 574 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 574 E C 2.203 178.750 176.600 -0.089 0.000 0.994 574 E CA 1.021 57.351 56.400 -0.117 0.000 0.801 574 E CB -1.530 28.181 29.700 0.018 0.000 0.743 574 E HN 0.084 nan 8.360 nan 0.000 0.453 575 V N 0.661 120.461 119.914 -0.190 0.000 2.307 575 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 575 V C 2.121 178.161 176.094 -0.090 0.000 1.045 575 V CA 1.224 63.419 62.300 -0.175 0.000 1.024 575 V CB -0.443 31.164 31.823 -0.359 0.000 0.651 575 V HN 0.191 nan 8.190 nan 0.000 0.449 576 L N -0.808 120.288 121.223 -0.212 0.000 2.042 576 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 576 L C 2.081 178.968 176.870 0.029 0.000 1.076 576 L CA 1.825 56.550 54.840 -0.191 0.000 0.749 576 L CB -0.939 40.844 42.059 -0.460 0.000 0.893 576 L HN 0.258 nan 8.230 nan 0.000 0.432 577 L N -0.602 120.621 121.223 0.001 0.000 2.554 577 L HA 0.214 4.553 4.340 -0.000 0.000 0.226 577 L C 1.534 178.458 176.870 0.089 0.000 1.137 577 L CA 0.992 55.917 54.840 0.142 0.000 0.863 577 L CB -0.752 41.317 42.059 0.017 0.000 0.985 577 L HN 0.452 nan 8.230 nan 0.000 0.451 578 G N -1.118 107.689 108.800 0.012 0.000 2.147 578 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 578 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 578 G C 0.501 175.257 174.900 -0.240 0.000 1.005 578 G CA 0.298 45.178 45.100 -0.367 0.000 0.713 578 G HN 0.674 nan 8.290 nan 0.000 0.515 579 A N -0.287 122.479 122.820 -0.091 0.000 2.242 579 A HA 0.915 5.235 4.320 -0.000 0.000 0.304 579 A C -1.653 175.960 177.584 0.049 0.000 1.100 579 A CA -1.209 50.778 52.037 -0.084 0.000 0.860 579 A CB 0.649 19.572 19.000 -0.129 0.000 1.168 579 A HN 0.185 nan 8.150 nan 0.000 0.503 580 P HA 0.273 nan 4.420 nan 0.000 0.272 580 P C -0.745 176.682 177.300 0.211 0.000 1.230 580 P CA 0.068 63.205 63.100 0.063 0.000 0.788 580 P CB 0.399 32.147 31.700 0.080 0.000 0.949 581 W N -0.534 120.828 121.300 0.103 0.000 3.074 581 W HA 0.740 5.400 4.660 -0.001 0.000 0.332 581 W C -0.969 175.583 176.519 0.055 0.000 1.253 581 W CA -0.895 56.473 57.345 0.039 0.000 1.180 581 W CB 0.991 30.413 29.460 -0.064 0.000 1.445 581 W HN 0.620 nan 8.180 nan 0.000 0.573 582 G N -0.409 108.525 108.800 0.222 0.000 3.003 582 G HA2 0.310 4.270 3.960 -0.000 0.000 0.243 582 G HA3 0.310 4.270 3.960 -0.000 0.000 0.243 582 G C 0.028 174.870 174.900 -0.097 0.000 1.176 582 G CA 0.188 45.306 45.100 0.030 0.000 0.812 582 G HN 0.641 nan 8.290 nan 0.000 0.584 583 C N 0.697 119.766 119.300 -0.385 0.000 2.403 583 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 583 C C 3.100 177.498 174.990 -0.988 0.000 1.248 583 C CA 1.383 59.942 59.018 -0.765 0.000 1.762 583 C CB -1.299 25.907 27.740 -0.889 0.000 2.014 583 C HN 0.856 nan 8.230 nan 0.000 0.486 584 G N 0.502 108.437 108.800 -1.441 0.000 2.462 584 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.220 584 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.220 584 G C 1.817 176.537 174.900 -0.300 0.000 1.121 584 G CA 1.018 45.457 45.100 -1.103 0.000 0.758 584 G HN 0.649 nan 8.290 nan 0.000 0.559 585 A N 1.108 123.806 122.820 -0.204 0.000 1.978 585 A HA -0.110 4.209 4.320 -0.000 0.000 0.220 585 A C 2.071 179.669 177.584 0.024 0.000 1.170 585 A CA 2.088 54.080 52.037 -0.076 0.000 0.636 585 A CB -0.330 18.572 19.000 -0.163 0.000 0.810 585 A HN 0.302 nan 8.150 nan 0.000 0.448 586 D N -0.023 120.390 120.400 0.021 0.000 2.178 586 D HA -0.100 4.539 4.640 -0.000 0.000 0.202 586 D C 1.840 178.241 176.300 0.169 0.000 0.974 586 D CA 0.826 54.902 54.000 0.128 0.000 0.841 586 D CB -0.221 40.732 40.800 0.255 0.000 0.953 586 D HN 0.370 nan 8.370 nan 0.000 0.478 587 I N 0.388 121.067 120.570 0.182 0.000 2.226 587 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 587 I C 2.378 178.606 176.117 0.185 0.000 1.100 587 I CA 0.687 62.108 61.300 0.202 0.000 1.374 587 I CB -1.235 36.932 38.000 0.278 0.000 1.057 587 I HN 0.265 nan 8.210 nan 0.000 0.413 588 W N 2.316 123.645 121.300 0.048 0.000 2.355 588 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 588 W C 2.525 179.104 176.519 0.100 0.000 1.206 588 W CA 1.813 59.194 57.345 0.059 0.000 1.284 588 W CB -0.405 29.070 29.460 0.026 0.000 1.145 588 W HN 0.103 nan 8.180 nan 0.000 0.502 589 S N 0.548 116.481 115.700 0.388 0.000 2.370 589 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 589 S C 1.690 176.407 174.600 0.195 0.000 1.033 589 S CA 2.263 60.667 58.200 0.340 0.000 1.011 589 S CB -0.826 62.508 63.200 0.223 0.000 0.852 589 S HN 0.268 nan 8.310 nan 0.000 0.457 590 T N 2.349 116.964 114.554 0.101 0.000 2.720 590 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 590 T C 2.137 176.846 174.700 0.014 0.000 1.037 590 T CA 1.253 63.379 62.100 0.044 0.000 1.144 590 T CB -0.491 68.397 68.868 0.034 0.000 0.864 590 T HN 0.486 nan 8.240 nan 0.000 0.444 591 A N 0.634 123.416 122.820 -0.064 0.000 1.898 591 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 591 A C 2.708 180.245 177.584 -0.079 0.000 1.181 591 A CA 1.493 53.436 52.037 -0.156 0.000 0.620 591 A CB -1.281 17.534 19.000 -0.308 0.000 0.819 591 A HN 0.642 nan 8.150 nan 0.000 0.442 592 C N -1.119 118.157 119.300 -0.040 0.000 2.429 592 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 592 C C 2.519 177.669 174.990 0.266 0.000 1.262 592 C CA 1.070 60.131 59.018 0.073 0.000 1.733 592 C CB -1.481 26.365 27.740 0.176 0.000 2.010 592 C HN 0.683 nan 8.230 nan 0.000 0.483 593 L N 1.405 122.829 121.223 0.336 0.000 1.989 593 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 593 L C 2.256 179.221 176.870 0.159 0.000 1.071 593 L CA 1.903 56.911 54.840 0.281 0.000 0.749 593 L CB -0.930 41.193 42.059 0.107 0.000 0.890 593 L HN 0.339 nan 8.230 nan 0.000 0.431 594 I N -1.211 119.425 120.570 0.110 0.000 2.163 594 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 594 I C 2.438 178.581 176.117 0.044 0.000 1.085 594 I CA 1.831 63.188 61.300 0.094 0.000 1.347 594 I CB -0.507 37.566 38.000 0.122 0.000 1.044 594 I HN 0.321 nan 8.210 nan 0.000 0.408 595 F N 1.703 121.587 119.950 -0.111 0.000 2.126 595 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 595 F C 2.564 178.261 175.800 -0.170 0.000 1.096 595 F CA 2.069 59.947 58.000 -0.204 0.000 1.255 595 F CB -0.214 38.626 39.000 -0.267 0.000 0.997 595 F HN 0.045 nan 8.300 nan 0.000 0.479 596 E N 0.284 120.559 120.200 0.126 0.000 2.110 596 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 596 E C 2.220 178.764 176.600 -0.094 0.000 0.988 596 E CA 1.435 57.859 56.400 0.041 0.000 0.804 596 E CB -0.245 29.548 29.700 0.156 0.000 0.745 596 E HN 0.520 nan 8.360 nan 0.000 0.458 597 L N 0.377 121.563 121.223 -0.063 0.000 2.201 597 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 597 L C 2.286 179.078 176.870 -0.130 0.000 1.105 597 L CA 0.620 55.412 54.840 -0.080 0.000 0.775 597 L CB -0.188 41.858 42.059 -0.022 0.000 0.913 597 L HN 0.214 nan 8.230 nan 0.000 0.440 598 I N -0.626 119.822 120.570 -0.202 0.000 2.480 598 I HA -0.161 4.008 4.170 -0.000 0.000 0.251 598 I C 2.515 178.450 176.117 -0.304 0.000 1.124 598 I CA 1.635 62.799 61.300 -0.227 0.000 1.444 598 I CB -0.231 37.566 38.000 -0.338 0.000 1.098 598 I HN 0.345 nan 8.210 nan 0.000 0.428 599 T N -3.154 111.079 114.554 -0.536 0.000 3.023 599 T HA 0.310 4.660 4.350 -0.000 0.000 0.249 599 T C 1.627 176.202 174.700 -0.208 0.000 1.050 599 T CA 0.635 62.398 62.100 -0.561 0.000 1.088 599 T CB 0.796 68.926 68.868 -1.230 0.000 0.946 599 T HN 0.430 nan 8.240 nan 0.000 0.480 600 G N 1.263 109.957 108.800 -0.176 0.000 2.176 600 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.232 600 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.232 600 G C -0.464 174.418 174.900 -0.030 0.000 0.986 600 G CA 0.109 45.164 45.100 -0.075 0.000 0.643 600 G HN 0.620 nan 8.290 nan 0.000 0.522 601 D N -0.375 120.006 120.400 -0.032 0.000 2.350 601 D HA 0.605 5.244 4.640 -0.000 0.000 0.238 601 D C 0.264 176.620 176.300 0.094 0.000 0.989 601 D CA -0.596 53.422 54.000 0.030 0.000 0.921 601 D CB 0.931 41.861 40.800 0.215 0.000 1.297 601 D HN 0.070 nan 8.370 nan 0.000 0.490 602 F N 0.847 120.874 119.950 0.130 0.000 2.506 602 F HA -0.030 4.497 4.527 -0.000 0.000 0.351 602 F C 1.702 177.459 175.800 -0.072 0.000 1.136 602 F CA -0.719 57.294 58.000 0.021 0.000 1.298 602 F CB 0.752 39.719 39.000 -0.055 0.000 1.145 602 F HN 0.208 nan 8.300 nan 0.000 0.593 603 L N 2.742 123.902 121.223 -0.105 0.000 2.044 603 L HA 0.070 4.409 4.340 -0.000 0.000 0.205 603 L C -0.174 176.161 176.870 -0.891 0.000 1.075 603 L CA 1.716 56.030 54.840 -0.877 0.000 0.747 603 L CB -0.378 40.962 42.059 -1.197 0.000 0.903 603 L HN 0.342 nan 8.230 nan 0.000 0.435 604 F N -0.147 119.707 119.950 -0.161 0.000 2.460 604 F HA 0.433 4.960 4.527 -0.000 0.000 0.341 604 F C 0.004 175.636 175.800 -0.279 0.000 1.130 604 F CA -0.736 57.144 58.000 -0.199 0.000 0.962 604 F CB 1.198 40.062 39.000 -0.226 0.000 1.171 604 F HN -0.158 nan 8.300 nan 0.000 0.436 605 E N 5.235 125.418 120.200 -0.028 0.000 2.546 605 E HA 0.386 4.736 4.350 -0.000 0.000 0.227 605 E C -2.723 173.820 176.600 -0.095 0.000 1.009 605 E CA -2.836 53.516 56.400 -0.079 0.000 0.813 605 E CB 0.524 30.290 29.700 0.109 0.000 1.269 605 E HN 0.136 nan 8.360 nan 0.000 0.432 606 P HA 0.027 nan 4.420 nan 0.000 0.262 606 P C -0.795 176.487 177.300 -0.030 0.000 1.182 606 P CA 0.335 63.357 63.100 -0.130 0.000 0.761 606 P CB 0.542 32.120 31.700 -0.204 0.000 0.795 607 D N 2.339 122.772 120.400 0.056 0.000 2.457 607 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 607 D C -0.678 175.759 176.300 0.228 0.000 1.041 607 D CA -0.570 53.493 54.000 0.107 0.000 0.861 607 D CB 1.806 42.680 40.800 0.123 0.000 1.394 607 D HN 0.432 nan 8.370 nan 0.000 0.473 608 E N 1.425 121.671 120.200 0.077 0.000 2.212 608 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 608 E C -0.378 175.934 176.600 -0.480 0.000 0.956 608 E CA -1.160 55.180 56.400 -0.099 0.000 0.825 608 E CB 2.040 31.665 29.700 -0.124 0.000 1.167 608 E HN 0.368 nan 8.360 nan 0.000 0.400 609 G N 0.029 108.133 108.800 -1.159 0.000 3.105 609 G HA2 0.191 4.151 3.960 -0.000 0.000 0.277 609 G HA3 0.191 4.151 3.960 -0.000 0.000 0.277 609 G C -0.031 174.403 174.900 -0.777 0.000 1.375 609 G CA -0.526 43.875 45.100 -1.164 0.000 0.962 609 G HN 0.626 nan 8.290 nan 0.000 0.541 610 H N -0.410 118.451 119.070 -0.348 0.000 2.535 610 H HA 0.038 4.593 4.556 -0.000 0.000 0.273 610 H C 2.127 177.365 175.328 -0.150 0.000 0.983 610 H CA 1.573 57.508 56.048 -0.188 0.000 1.238 610 H CB 0.500 30.198 29.762 -0.107 0.000 1.412 610 H HN 0.408 nan 8.280 nan 0.000 0.562 611 S N -0.757 114.900 115.700 -0.072 0.000 2.603 611 S HA 0.101 4.571 4.470 -0.000 0.000 0.232 611 S C 0.027 174.677 174.600 0.083 0.000 1.016 611 S CA -0.652 57.566 58.200 0.030 0.000 0.976 611 S CB -0.093 63.169 63.200 0.103 0.000 0.921 611 S HN 0.349 nan 8.310 nan 0.000 0.516 612 Y N 0.316 120.617 120.300 0.001 0.000 2.534 612 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 612 Y C -0.327 175.568 175.900 -0.008 0.000 1.031 612 Y CA -1.113 56.985 58.100 -0.004 0.000 1.022 612 Y CB 0.480 38.935 38.460 -0.008 0.000 1.292 612 Y HN 0.078 nan 8.280 nan 0.000 0.459 613 T N -1.214 113.447 114.554 0.178 0.000 2.824 613 T HA 0.301 4.651 4.350 -0.000 0.000 0.277 613 T C 0.822 175.638 174.700 0.193 0.000 0.975 613 T CA -0.542 61.621 62.100 0.106 0.000 0.966 613 T CB 1.656 70.582 68.868 0.096 0.000 1.054 613 T HN 0.900 nan 8.240 nan 0.000 0.533 614 K N -0.090 120.376 120.400 0.109 0.000 2.057 614 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 614 K C 1.689 178.356 176.600 0.112 0.000 1.049 614 K CA 1.603 57.953 56.287 0.105 0.000 0.931 614 K CB -0.204 32.324 32.500 0.046 0.000 0.714 614 K HN 0.573 nan 8.250 nan 0.000 0.440 615 D N 0.935 121.401 120.400 0.109 0.000 2.117 615 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 615 D C 1.504 177.764 176.300 -0.067 0.000 0.987 615 D CA 1.052 55.069 54.000 0.027 0.000 0.829 615 D CB -0.261 40.616 40.800 0.128 0.000 0.961 615 D HN 0.193 nan 8.370 nan 0.000 0.460 616 D N 0.588 121.040 120.400 0.087 0.000 2.106 616 D HA -0.174 4.465 4.640 -0.000 0.000 0.191 616 D C 1.689 177.961 176.300 -0.046 0.000 0.997 616 D CA 1.107 55.129 54.000 0.036 0.000 0.834 616 D CB -0.421 40.467 40.800 0.147 0.000 0.956 616 D HN 0.169 nan 8.370 nan 0.000 0.448 617 D N -0.601 119.810 120.400 0.017 0.000 2.117 617 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 617 D C 1.964 178.270 176.300 0.009 0.000 0.987 617 D CA 1.050 55.016 54.000 -0.056 0.000 0.829 617 D CB -0.112 40.694 40.800 0.010 0.000 0.961 617 D HN 0.157 nan 8.370 nan 0.000 0.460 618 H N 0.401 119.416 119.070 -0.093 0.000 2.319 618 H HA -0.055 4.500 4.556 -0.000 0.000 0.299 618 H C 2.261 177.472 175.328 -0.195 0.000 1.092 618 H CA 1.353 57.323 56.048 -0.130 0.000 1.302 618 H CB -0.569 29.091 29.762 -0.169 0.000 1.373 618 H HN 0.252 nan 8.280 nan 0.000 0.497 619 I N 0.198 120.684 120.570 -0.139 0.000 2.286 619 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 619 I C 2.780 178.848 176.117 -0.081 0.000 1.115 619 I CA 0.923 62.089 61.300 -0.223 0.000 1.392 619 I CB -0.406 37.362 38.000 -0.386 0.000 1.065 619 I HN 0.254 nan 8.210 nan 0.000 0.418 620 A N 0.325 123.105 122.820 -0.066 0.000 1.902 620 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 620 A C 2.248 179.863 177.584 0.053 0.000 1.181 620 A CA 1.444 53.462 52.037 -0.032 0.000 0.623 620 A CB -0.563 18.380 19.000 -0.095 0.000 0.818 620 A HN 0.455 nan 8.150 nan 0.000 0.443 621 Q N -0.671 119.190 119.800 0.102 0.000 2.167 621 Q HA -0.066 4.273 4.340 -0.000 0.000 0.202 621 Q C 1.973 178.180 176.000 0.344 0.000 0.970 621 Q CA 1.236 57.177 55.803 0.231 0.000 0.855 621 Q CB -0.275 28.656 28.738 0.322 0.000 0.911 621 Q HN 0.747 nan 8.270 nan 0.000 0.438 622 I N 0.422 121.111 120.570 0.198 0.000 2.163 622 I HA -0.279 3.890 4.170 -0.000 0.000 0.240 622 I C 2.170 178.429 176.117 0.237 0.000 1.081 622 I CA 1.107 62.512 61.300 0.175 0.000 1.353 622 I CB -0.190 37.770 38.000 -0.067 0.000 1.054 622 I HN 0.184 nan 8.210 nan 0.000 0.407 623 I N 0.622 121.307 120.570 0.193 0.000 2.163 623 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 623 I C 2.394 178.750 176.117 0.397 0.000 1.085 623 I CA 1.616 63.077 61.300 0.269 0.000 1.347 623 I CB -0.508 37.645 38.000 0.255 0.000 1.044 623 I HN 0.270 nan 8.210 nan 0.000 0.408 624 E N 0.447 120.831 120.200 0.307 0.000 2.160 624 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 624 E C 2.067 178.904 176.600 0.394 0.000 0.991 624 E CA 1.215 57.813 56.400 0.329 0.000 0.810 624 E CB -0.062 29.739 29.700 0.169 0.000 0.742 624 E HN 0.355 nan 8.360 nan 0.000 0.466 625 L N -0.300 121.107 121.223 0.307 0.000 2.168 625 L HA 0.021 4.360 4.340 -0.000 0.000 0.203 625 L C 1.606 178.573 176.870 0.162 0.000 1.078 625 L CA 1.286 56.251 54.840 0.207 0.000 0.780 625 L CB 0.325 42.483 42.059 0.165 0.000 0.939 625 L HN 0.023 nan 8.230 nan 0.000 0.451 626 L N -0.704 120.635 121.223 0.194 0.000 2.766 626 L HA 0.530 4.870 4.340 -0.000 0.000 0.242 626 L C 0.777 177.690 176.870 0.072 0.000 1.136 626 L CA 0.069 54.983 54.840 0.124 0.000 0.933 626 L CB -0.139 42.021 42.059 0.168 0.000 1.241 626 L HN 0.329 nan 8.230 nan 0.000 0.522 627 G N 0.440 109.295 108.800 0.092 0.000 2.710 627 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.668 627 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.668 627 G C -0.584 174.371 174.900 0.092 0.000 1.320 627 G CA -1.003 44.061 45.100 -0.060 0.000 0.860 627 G HN 0.019 nan 8.290 nan 0.000 0.538 628 E N -0.413 119.821 120.200 0.058 0.000 2.436 628 E HA 0.201 4.551 4.350 -0.000 0.000 0.262 628 E C 1.107 177.747 176.600 0.066 0.000 1.063 628 E CA 0.011 56.480 56.400 0.115 0.000 0.944 628 E CB 0.375 30.124 29.700 0.081 0.000 0.950 628 E HN 0.505 nan 8.360 nan 0.000 0.444 629 L N 3.268 124.528 121.223 0.061 0.000 2.439 629 L HA 0.168 4.508 4.340 -0.000 0.000 0.269 629 L C -1.867 174.987 176.870 -0.027 0.000 1.179 629 L CA -1.779 53.067 54.840 0.010 0.000 0.828 629 L CB -0.152 41.893 42.059 -0.023 0.000 1.106 629 L HN 0.189 nan 8.230 nan 0.000 0.467 630 P HA 0.055 nan 4.420 nan 0.000 0.271 630 P C 0.513 177.805 177.300 -0.013 0.000 1.216 630 P CA -0.339 62.765 63.100 0.008 0.000 0.771 630 P CB 0.981 32.712 31.700 0.052 0.000 0.864 631 S N 2.188 117.876 115.700 -0.019 0.000 2.402 631 S HA -0.311 4.159 4.470 -0.000 0.000 0.233 631 S C 1.859 176.441 174.600 -0.029 0.000 1.030 631 S CA 1.086 59.259 58.200 -0.046 0.000 1.003 631 S CB -1.556 61.626 63.200 -0.031 0.000 0.813 631 S HN 0.532 nan 8.310 nan 0.000 0.477 632 Y N 2.217 122.469 120.300 -0.080 0.000 2.193 632 Y HA -0.082 4.467 4.550 -0.000 0.000 0.285 632 Y C 1.978 177.833 175.900 -0.076 0.000 1.166 632 Y CA 1.495 59.548 58.100 -0.078 0.000 1.181 632 Y CB -0.416 37.991 38.460 -0.089 0.000 0.976 632 Y HN 0.254 nan 8.280 nan 0.000 0.520 633 L N -0.787 120.343 121.223 -0.156 0.000 2.072 633 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 633 L C 2.349 179.086 176.870 -0.222 0.000 1.079 633 L CA 0.996 55.705 54.840 -0.219 0.000 0.752 633 L CB -0.441 41.569 42.059 -0.080 0.000 0.906 633 L HN 0.284 nan 8.230 nan 0.000 0.436 634 L N -0.856 120.245 121.223 -0.203 0.000 2.093 634 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 634 L C 2.717 179.482 176.870 -0.176 0.000 1.085 634 L CA 1.055 55.765 54.840 -0.216 0.000 0.755 634 L CB -0.453 41.428 42.059 -0.298 0.000 0.904 634 L HN 0.168 nan 8.230 nan 0.000 0.435 635 R N 0.439 120.825 120.500 -0.189 0.000 2.062 635 R HA -0.101 4.238 4.340 -0.000 0.000 0.231 635 R C 1.767 177.950 176.300 -0.195 0.000 1.136 635 R CA 1.800 57.801 56.100 -0.165 0.000 0.948 635 R CB -0.313 29.900 30.300 -0.146 0.000 0.845 635 R HN 0.327 nan 8.270 nan 0.000 0.430 636 N N -0.375 118.137 118.700 -0.314 0.000 2.461 636 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 636 N C 0.093 175.461 175.510 -0.236 0.000 1.134 636 N CA 0.502 53.371 53.050 -0.301 0.000 0.878 636 N CB 0.579 38.778 38.487 -0.481 0.000 0.972 636 N HN 0.165 nan 8.380 nan 0.000 0.456 637 G N 0.413 109.092 108.800 -0.201 0.000 2.360 637 G HA2 0.050 4.010 3.960 -0.000 0.000 0.279 637 G HA3 0.050 4.010 3.960 -0.000 0.000 0.279 637 G C 0.541 175.353 174.900 -0.147 0.000 1.189 637 G CA -0.435 44.573 45.100 -0.153 0.000 0.941 637 G HN 0.166 nan 8.290 nan 0.000 0.445 638 K N 1.831 122.060 120.400 -0.286 0.000 2.283 638 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 638 K C 0.675 177.197 176.600 -0.130 0.000 1.048 638 K CA 1.112 57.225 56.287 -0.291 0.000 0.948 638 K CB 0.110 32.323 32.500 -0.479 0.000 0.742 638 K HN 0.802 nan 8.250 nan 0.000 0.458 639 Y N -0.449 119.893 120.300 0.070 0.000 2.458 639 Y HA 0.064 4.614 4.550 -0.000 0.000 0.256 639 Y C 2.010 177.984 175.900 0.124 0.000 1.159 639 Y CA -0.548 57.592 58.100 0.067 0.000 1.261 639 Y CB 0.303 38.870 38.460 0.178 0.000 1.119 639 Y HN -0.029 nan 8.280 nan 0.000 0.524 640 T N 0.475 115.206 114.554 0.295 0.000 2.649 640 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 640 T C 2.003 176.900 174.700 0.328 0.000 1.036 640 T CA 1.552 63.865 62.100 0.355 0.000 1.157 640 T CB -0.168 68.783 68.868 0.138 0.000 0.861 640 T HN 0.319 nan 8.240 nan 0.000 0.445 641 R N 0.670 121.261 120.500 0.152 0.000 2.127 641 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 641 R C 2.621 178.917 176.300 -0.007 0.000 1.134 641 R CA 1.391 57.542 56.100 0.085 0.000 0.975 641 R CB -1.284 29.039 30.300 0.039 0.000 0.865 641 R HN 0.420 nan 8.270 nan 0.000 0.447 642 T N 0.616 115.075 114.554 -0.158 0.000 2.867 642 T HA -0.062 4.287 4.350 -0.000 0.000 0.268 642 T C 1.483 175.871 174.700 -0.520 0.000 1.057 642 T CA 1.259 63.099 62.100 -0.432 0.000 1.136 642 T CB -0.135 68.267 68.868 -0.776 0.000 0.874 642 T HN 0.209 nan 8.240 nan 0.000 0.466 643 F N -0.894 119.071 119.950 0.026 0.000 2.437 643 F HA 0.365 4.892 4.527 -0.000 0.000 0.288 643 F C 0.368 175.955 175.800 -0.355 0.000 1.085 643 F CA -0.411 57.481 58.000 -0.180 0.000 1.430 643 F CB 0.237 39.090 39.000 -0.246 0.000 1.120 643 F HN 0.011 nan 8.300 nan 0.000 0.556 644 F N 1.170 121.219 119.950 0.165 0.000 2.480 644 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 644 F C 0.227 176.057 175.800 0.051 0.000 1.091 644 F CA -1.648 56.411 58.000 0.099 0.000 0.972 644 F CB 0.611 39.665 39.000 0.090 0.000 1.150 644 F HN -0.145 nan 8.300 nan 0.000 0.467 645 N N -0.448 118.373 118.700 0.202 0.000 2.476 645 N HA 0.281 5.021 4.740 -0.000 0.000 0.287 645 N C 0.679 176.256 175.510 0.112 0.000 1.262 645 N CA -0.418 52.702 53.050 0.117 0.000 0.980 645 N CB -0.096 38.436 38.487 0.074 0.000 1.163 645 N HN 0.419 nan 8.380 nan 0.000 0.592 646 S N -0.770 114.972 115.700 0.070 0.000 2.392 646 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 646 S C 2.394 177.028 174.600 0.057 0.000 1.041 646 S CA 2.596 60.828 58.200 0.053 0.000 1.100 646 S CB -1.255 61.967 63.200 0.036 0.000 1.029 646 S HN 0.787 nan 8.310 nan 0.000 0.424 647 R N 0.720 121.255 120.500 0.058 0.000 2.185 647 R HA 0.048 4.388 4.340 -0.000 0.000 0.247 647 R C 1.964 178.309 176.300 0.074 0.000 1.159 647 R CA 2.314 58.448 56.100 0.058 0.000 0.988 647 R CB -1.859 28.475 30.300 0.057 0.000 0.871 647 R HN 1.323 nan 8.270 nan 0.000 0.458 648 G N -2.501 106.367 108.800 0.113 0.000 2.148 648 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.203 648 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.203 648 G C -0.094 174.973 174.900 0.279 0.000 0.993 648 G CA 0.107 45.293 45.100 0.143 0.000 0.661 648 G HN 0.441 nan 8.290 nan 0.000 0.518 649 L N -0.059 121.316 121.223 0.253 0.000 2.416 649 L HA 0.761 5.100 4.340 -0.000 0.000 0.262 649 L C 0.796 177.785 176.870 0.199 0.000 1.093 649 L CA -1.176 53.812 54.840 0.247 0.000 0.801 649 L CB 0.702 42.834 42.059 0.121 0.000 1.191 649 L HN 0.083 nan 8.230 nan 0.000 0.459 650 L N 1.863 123.105 121.223 0.031 0.000 2.433 650 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 650 L C 1.594 178.404 176.870 -0.099 0.000 1.128 650 L CA 0.527 55.221 54.840 -0.243 0.000 0.875 650 L CB 0.132 42.054 42.059 -0.228 0.000 1.171 650 L HN 0.662 nan 8.230 nan 0.000 0.463 651 R N 2.473 122.920 120.500 -0.088 0.000 2.081 651 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 651 R C 0.547 176.841 176.300 -0.009 0.000 1.131 651 R CA 1.704 57.790 56.100 -0.022 0.000 0.960 651 R CB -0.276 30.017 30.300 -0.011 0.000 0.856 651 R HN 0.614 nan 8.270 nan 0.000 0.436 652 N N 0.193 118.890 118.700 -0.006 0.000 2.280 652 N HA 0.153 4.893 4.740 -0.000 0.000 0.192 652 N C -0.445 175.078 175.510 0.023 0.000 1.109 652 N CA 0.239 53.311 53.050 0.038 0.000 0.855 652 N CB 0.799 39.342 38.487 0.092 0.000 0.974 652 N HN 0.156 nan 8.380 nan 0.000 0.482 653 I N 0.528 121.074 120.570 -0.040 0.000 2.406 653 I HA 0.220 4.389 4.170 -0.000 0.000 0.290 653 I C 0.935 177.013 176.117 -0.066 0.000 0.999 653 I CA -0.105 61.143 61.300 -0.086 0.000 1.124 653 I CB 1.929 39.846 38.000 -0.139 0.000 1.289 653 I HN -0.166 nan 8.210 nan 0.000 0.441 654 S N 4.960 120.622 115.700 -0.063 0.000 2.291 654 S HA 0.137 4.607 4.470 -0.000 0.000 0.185 654 S C 0.667 175.222 174.600 -0.075 0.000 0.996 654 S CA 0.156 58.326 58.200 -0.050 0.000 0.997 654 S CB 0.015 63.194 63.200 -0.035 0.000 0.899 654 S HN 0.498 nan 8.310 nan 0.000 0.493 655 K N 1.711 122.058 120.400 -0.088 0.000 2.472 655 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 655 K C -0.945 175.563 176.600 -0.154 0.000 1.028 655 K CA 0.523 56.740 56.287 -0.115 0.000 1.045 655 K CB 0.027 32.462 32.500 -0.108 0.000 0.902 655 K HN 0.291 nan 8.250 nan 0.000 0.478 656 L N 4.942 126.035 121.223 -0.216 0.000 2.551 656 L HA 0.201 4.540 4.340 -0.000 0.000 0.248 656 L C -0.449 176.080 176.870 -0.568 0.000 1.509 656 L CA -0.387 54.264 54.840 -0.316 0.000 0.842 656 L CB 0.791 42.682 42.059 -0.281 0.000 1.087 656 L HN 0.393 nan 8.230 nan 0.000 0.512 657 K N 1.502 121.679 120.400 -0.372 0.000 2.339 657 K HA 0.332 4.652 4.320 -0.000 0.000 0.286 657 K C -0.592 175.848 176.600 -0.267 0.000 1.050 657 K CA -0.117 55.966 56.287 -0.340 0.000 0.956 657 K CB 0.850 33.241 32.500 -0.182 0.000 0.990 657 K HN 0.101 nan 8.250 nan 0.000 0.475 658 F N 2.206 122.204 119.950 0.080 0.000 2.427 658 F HA 0.144 4.671 4.527 -0.000 0.000 0.352 658 F C 0.220 176.159 175.800 0.232 0.000 1.100 658 F CA -0.546 57.535 58.000 0.134 0.000 1.191 658 F CB 0.580 39.642 39.000 0.102 0.000 1.128 658 F HN 0.509 nan 8.300 nan 0.000 0.533 659 W N 7.484 128.908 121.300 0.208 0.000 2.538 659 W HA 0.428 5.088 4.660 -0.000 0.000 0.291 659 W C -2.893 173.681 176.519 0.091 0.000 1.020 659 W CA -3.442 53.972 57.345 0.115 0.000 1.375 659 W CB 0.613 30.114 29.460 0.068 0.000 1.247 659 W HN 0.242 nan 8.180 nan 0.000 0.377 660 P HA -0.115 nan 4.420 nan 0.000 0.267 660 P C 1.149 178.324 177.300 -0.208 0.000 1.201 660 P CA 0.007 63.093 63.100 -0.024 0.000 0.775 660 P CB 0.803 32.510 31.700 0.012 0.000 0.854 661 L N 2.968 124.081 121.223 -0.184 0.000 2.013 661 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 661 L C 2.072 178.816 176.870 -0.210 0.000 1.073 661 L CA 1.983 56.685 54.840 -0.230 0.000 0.753 661 L CB -1.209 40.733 42.059 -0.195 0.000 0.890 661 L HN 0.488 nan 8.230 nan 0.000 0.432 662 E N -0.818 119.291 120.200 -0.153 0.000 2.058 662 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 662 E C 1.722 178.258 176.600 -0.106 0.000 0.997 662 E CA 1.656 57.987 56.400 -0.115 0.000 0.801 662 E CB -0.090 29.572 29.700 -0.064 0.000 0.746 662 E HN 0.602 nan 8.360 nan 0.000 0.450 663 D N -0.007 120.318 120.400 -0.126 0.000 2.178 663 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 663 D C 2.094 178.227 176.300 -0.278 0.000 0.980 663 D CA 0.765 54.715 54.000 -0.085 0.000 0.842 663 D CB -0.113 40.721 40.800 0.057 0.000 0.948 663 D HN 0.131 nan 8.370 nan 0.000 0.472 664 V N 1.317 120.843 119.914 -0.646 0.000 2.261 664 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 664 V C 2.696 178.720 176.094 -0.116 0.000 1.047 664 V CA 1.226 63.058 62.300 -0.780 0.000 1.015 664 V CB -0.534 30.884 31.823 -0.675 0.000 0.642 664 V HN 0.161 nan 8.190 nan 0.000 0.446 665 L N -0.629 120.590 121.223 -0.006 0.000 2.083 665 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 665 L C 2.607 179.637 176.870 0.267 0.000 1.083 665 L CA 1.897 56.811 54.840 0.124 0.000 0.752 665 L CB -0.896 41.008 42.059 -0.258 0.000 0.899 665 L HN 0.329 nan 8.230 nan 0.000 0.433 666 T N -0.604 114.029 114.554 0.132 0.000 2.698 666 T HA -0.129 4.221 4.350 -0.000 0.000 0.260 666 T C 1.751 176.543 174.700 0.154 0.000 1.044 666 T CA 1.438 63.632 62.100 0.157 0.000 1.149 666 T CB -0.012 68.918 68.868 0.102 0.000 0.864 666 T HN 0.407 nan 8.240 nan 0.000 0.419 667 E N 0.447 120.740 120.200 0.156 0.000 2.170 667 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 667 E C 2.151 178.845 176.600 0.157 0.000 0.981 667 E CA 0.646 57.162 56.400 0.194 0.000 0.830 667 E CB 0.091 29.991 29.700 0.334 0.000 0.775 667 E HN 0.319 nan 8.360 nan 0.000 0.470 668 K N 0.004 120.461 120.400 0.095 0.000 2.244 668 K HA 0.012 4.331 4.320 -0.000 0.000 0.200 668 K C 0.979 177.363 176.600 -0.360 0.000 1.052 668 K CA 0.504 56.717 56.287 -0.123 0.000 0.980 668 K CB 0.298 32.655 32.500 -0.237 0.000 0.838 668 K HN 0.089 nan 8.250 nan 0.000 0.481 669 Y N 1.057 121.452 120.300 0.159 0.000 2.458 669 Y HA 0.203 4.753 4.550 -0.000 0.000 0.256 669 Y C -0.139 175.835 175.900 0.123 0.000 1.159 669 Y CA -0.401 57.818 58.100 0.198 0.000 1.261 669 Y CB 0.925 39.608 38.460 0.373 0.000 1.119 669 Y HN -0.100 nan 8.280 nan 0.000 0.524 670 K N -0.674 119.843 120.400 0.195 0.000 3.129 670 K HA -0.214 4.106 4.320 -0.000 0.000 0.273 670 K C -0.891 175.723 176.600 0.024 0.000 1.123 670 K CA 0.515 56.848 56.287 0.078 0.000 0.800 670 K CB -2.681 29.813 32.500 -0.010 0.000 1.238 670 K HN 0.272 nan 8.250 nan 0.000 0.492 671 F N 1.226 121.210 119.950 0.056 0.000 2.382 671 F HA 0.190 4.717 4.527 -0.000 0.000 0.331 671 F C 1.709 177.525 175.800 0.027 0.000 1.121 671 F CA -0.099 57.920 58.000 0.032 0.000 1.183 671 F CB 0.692 39.699 39.000 0.012 0.000 1.207 671 F HN 0.078 nan 8.300 nan 0.000 0.555 672 S N 1.512 117.327 115.700 0.191 0.000 2.593 672 S HA 0.140 4.610 4.470 -0.000 0.000 0.269 672 S C 1.221 175.894 174.600 0.122 0.000 1.334 672 S CA -0.743 57.529 58.200 0.120 0.000 1.015 672 S CB 1.025 64.276 63.200 0.085 0.000 0.912 672 S HN 0.805 nan 8.310 nan 0.000 0.541 673 K N 0.679 121.129 120.400 0.084 0.000 2.074 673 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 673 K C 1.029 177.664 176.600 0.058 0.000 1.048 673 K CA 2.084 58.410 56.287 0.065 0.000 0.926 673 K CB -0.360 32.171 32.500 0.052 0.000 0.713 673 K HN 0.710 nan 8.250 nan 0.000 0.444 674 D N 0.050 120.489 120.400 0.064 0.000 2.162 674 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 674 D C 1.770 178.115 176.300 0.076 0.000 0.967 674 D CA 0.927 54.965 54.000 0.063 0.000 0.840 674 D CB 0.109 40.946 40.800 0.062 0.000 0.972 674 D HN 0.431 nan 8.370 nan 0.000 0.482 675 E N 0.592 120.855 120.200 0.106 0.000 2.152 675 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 675 E C 1.956 178.582 176.600 0.044 0.000 0.983 675 E CA 0.633 57.117 56.400 0.140 0.000 0.818 675 E CB 0.156 30.001 29.700 0.242 0.000 0.758 675 E HN 0.117 nan 8.360 nan 0.000 0.467 676 A N 0.962 123.805 122.820 0.037 0.000 1.968 676 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 676 A C 1.985 179.501 177.584 -0.113 0.000 1.169 676 A CA 1.018 53.000 52.037 -0.092 0.000 0.638 676 A CB -0.172 18.824 19.000 -0.008 0.000 0.812 676 A HN 0.062 nan 8.150 nan 0.000 0.446 677 K N -0.599 119.777 120.400 -0.038 0.000 2.057 677 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 677 K C 2.081 178.667 176.600 -0.023 0.000 1.050 677 K CA 1.447 57.719 56.287 -0.025 0.000 0.935 677 K CB -0.078 32.430 32.500 0.014 0.000 0.715 677 K HN 0.664 nan 8.250 nan 0.000 0.439 678 E N 0.921 121.114 120.200 -0.012 0.000 2.047 678 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 678 E C 1.985 178.475 176.600 -0.183 0.000 0.987 678 E CA 0.852 57.270 56.400 0.029 0.000 0.799 678 E CB 0.052 29.825 29.700 0.122 0.000 0.752 678 E HN 0.204 nan 8.360 nan 0.000 0.449 679 I N 0.405 120.705 120.570 -0.449 0.000 2.179 679 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 679 I C 2.692 178.573 176.117 -0.392 0.000 1.088 679 I CA 1.072 61.922 61.300 -0.750 0.000 1.357 679 I CB -0.391 37.120 38.000 -0.816 0.000 1.051 679 I HN 0.153 nan 8.210 nan 0.000 0.409 680 S N 0.634 116.178 115.700 -0.261 0.000 2.370 680 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 680 S C 1.686 176.232 174.600 -0.090 0.000 1.033 680 S CA 1.823 59.921 58.200 -0.171 0.000 1.011 680 S CB -0.303 62.820 63.200 -0.129 0.000 0.852 680 S HN 0.375 nan 8.310 nan 0.000 0.457 681 D N -0.014 120.386 120.400 -0.001 0.000 2.264 681 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 681 D C 1.415 177.846 176.300 0.220 0.000 0.966 681 D CA 0.587 54.677 54.000 0.150 0.000 0.864 681 D CB -0.308 40.672 40.800 0.299 0.000 0.933 681 D HN 0.484 nan 8.370 nan 0.000 0.499 682 F N 1.128 120.921 119.950 -0.262 0.000 2.118 682 F HA 0.010 4.537 4.527 -0.000 0.000 0.293 682 F C 2.028 177.671 175.800 -0.261 0.000 1.102 682 F CA 0.956 58.615 58.000 -0.568 0.000 1.247 682 F CB -0.420 38.128 39.000 -0.755 0.000 1.017 682 F HN -0.159 nan 8.300 nan 0.000 0.475 683 L N -0.890 120.085 121.223 -0.412 0.000 2.131 683 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 683 L C 2.461 179.173 176.870 -0.264 0.000 1.087 683 L CA 1.051 55.635 54.840 -0.427 0.000 0.767 683 L CB -1.043 40.825 42.059 -0.319 0.000 0.917 683 L HN 0.016 nan 8.230 nan 0.000 0.441 684 S N 0.334 115.934 115.700 -0.167 0.000 2.374 684 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 684 S C -0.448 174.125 174.600 -0.045 0.000 1.037 684 S CA 1.689 59.828 58.200 -0.101 0.000 1.024 684 S CB -1.093 62.066 63.200 -0.068 0.000 0.861 684 S HN 0.302 nan 8.310 nan 0.000 0.456 685 P HA 0.024 nan 4.420 nan 0.000 0.221 685 P C 1.257 178.596 177.300 0.065 0.000 1.150 685 P CA 0.977 64.121 63.100 0.074 0.000 0.800 685 P CB -0.070 31.747 31.700 0.195 0.000 0.787 686 M N -1.838 117.743 119.600 -0.032 0.000 2.419 686 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 686 M C 1.259 177.558 176.300 -0.001 0.000 1.082 686 M CA 1.277 56.566 55.300 -0.017 0.000 1.119 686 M CB -0.397 32.106 32.600 -0.162 0.000 1.398 686 M HN -0.078 nan 8.290 nan 0.000 0.453 687 L N 0.203 121.374 121.223 -0.085 0.000 2.685 687 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 687 L C 0.693 177.668 176.870 0.176 0.000 1.173 687 L CA -0.438 54.317 54.840 -0.142 0.000 0.961 687 L CB -0.341 41.530 42.059 -0.312 0.000 1.217 687 L HN 0.168 nan 8.230 nan 0.000 0.478 688 Q N 1.267 121.185 119.800 0.196 0.000 2.247 688 Q HA -0.032 4.308 4.340 -0.000 0.000 0.288 688 Q C 0.855 177.023 176.000 0.280 0.000 1.079 688 Q CA 0.664 56.586 55.803 0.198 0.000 0.932 688 Q CB 0.753 29.591 28.738 0.168 0.000 1.133 688 Q HN 0.352 nan 8.270 nan 0.000 0.377 689 L N 2.036 123.395 121.223 0.226 0.000 2.083 689 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 689 L C 0.912 177.847 176.870 0.108 0.000 1.083 689 L CA 0.767 55.710 54.840 0.172 0.000 0.752 689 L CB -0.220 41.912 42.059 0.121 0.000 0.899 689 L HN 0.675 nan 8.230 nan 0.000 0.433 690 D N 1.014 121.470 120.400 0.095 0.000 2.352 690 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 690 D C -1.495 174.845 176.300 0.068 0.000 1.224 690 D CA -2.046 51.988 54.000 0.058 0.000 0.879 690 D CB 1.387 42.174 40.800 -0.021 0.000 1.057 690 D HN -0.009 nan 8.370 nan 0.000 0.491 691 P HA -0.145 nan 4.420 nan 0.000 0.221 691 P C 1.017 178.440 177.300 0.205 0.000 1.145 691 P CA 0.781 63.974 63.100 0.155 0.000 0.795 691 P CB 0.377 32.182 31.700 0.175 0.000 0.775 692 R N 0.166 120.608 120.500 -0.096 0.000 2.148 692 R HA 0.006 4.346 4.340 -0.000 0.000 0.227 692 R C 2.118 178.444 176.300 0.044 0.000 1.103 692 R CA 0.977 56.936 56.100 -0.234 0.000 0.983 692 R CB -0.246 29.530 30.300 -0.874 0.000 0.874 692 R HN 0.265 nan 8.270 nan 0.000 0.451 693 K N 0.186 120.616 120.400 0.051 0.000 2.353 693 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 693 K C 0.385 177.091 176.600 0.176 0.000 1.031 693 K CA -0.255 56.077 56.287 0.075 0.000 1.079 693 K CB 0.480 32.988 32.500 0.014 0.000 0.857 693 K HN -0.030 nan 8.250 nan 0.000 0.535 694 R N 1.717 122.413 120.500 0.326 0.000 2.522 694 R HA 0.069 4.408 4.340 -0.000 0.000 0.284 694 R C -0.460 176.091 176.300 0.419 0.000 1.032 694 R CA -0.137 56.201 56.100 0.396 0.000 1.049 694 R CB 0.440 31.023 30.300 0.472 0.000 0.956 694 R HN 0.044 nan 8.270 nan 0.000 0.422 695 A N 4.562 127.546 122.820 0.273 0.000 2.462 695 A HA 0.049 4.369 4.320 -0.000 0.000 0.243 695 A C -0.206 177.527 177.584 0.248 0.000 1.076 695 A CA -0.260 51.882 52.037 0.175 0.000 0.773 695 A CB 0.158 19.259 19.000 0.169 0.000 1.010 695 A HN 0.896 nan 8.150 nan 0.000 0.493 696 D N 1.298 121.703 120.400 0.009 0.000 2.312 696 D HA 0.405 5.045 4.640 -0.000 0.000 0.248 696 D C 0.965 177.375 176.300 0.182 0.000 1.086 696 D CA 0.114 54.166 54.000 0.087 0.000 0.948 696 D CB 1.549 42.139 40.800 -0.351 0.000 1.162 696 D HN 0.391 nan 8.370 nan 0.000 0.446 697 A N 2.007 124.995 122.820 0.280 0.000 1.902 697 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 697 A C 2.115 179.776 177.584 0.128 0.000 1.181 697 A CA 2.048 54.196 52.037 0.185 0.000 0.623 697 A CB -1.391 17.709 19.000 0.167 0.000 0.818 697 A HN 0.751 nan 8.150 nan 0.000 0.443 698 G N -0.426 108.441 108.800 0.111 0.000 2.491 698 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 698 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 698 G C 1.579 176.513 174.900 0.056 0.000 1.180 698 G CA 1.418 46.563 45.100 0.076 0.000 0.774 698 G HN 0.766 nan 8.290 nan 0.000 0.562 699 G N 0.597 109.418 108.800 0.036 0.000 2.422 699 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 699 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 699 G C 1.793 176.714 174.900 0.035 0.000 1.146 699 G CA 0.688 45.797 45.100 0.015 0.000 0.769 699 G HN 0.434 nan 8.290 nan 0.000 0.547 700 L N 0.439 121.717 121.223 0.092 0.000 2.275 700 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 700 L C 2.867 179.891 176.870 0.257 0.000 1.119 700 L CA -0.035 54.918 54.840 0.188 0.000 0.790 700 L CB -0.269 41.895 42.059 0.175 0.000 0.919 700 L HN 0.065 nan 8.230 nan 0.000 0.443 701 V N 0.259 120.268 119.914 0.158 0.000 2.392 701 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 701 V C 1.756 177.900 176.094 0.082 0.000 1.059 701 V CA 1.718 64.089 62.300 0.120 0.000 1.051 701 V CB -0.587 31.278 31.823 0.070 0.000 0.658 701 V HN 0.581 nan 8.190 nan 0.000 0.455 702 N N -0.952 117.779 118.700 0.052 0.000 2.501 702 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 702 N C 0.692 176.188 175.510 -0.022 0.000 1.213 702 N CA 0.207 53.256 53.050 -0.002 0.000 0.864 702 N CB -0.456 38.010 38.487 -0.035 0.000 0.999 702 N HN 0.575 nan 8.380 nan 0.000 0.454 703 H N 2.565 121.620 119.070 -0.026 0.000 2.815 703 H HA 0.044 4.600 4.556 -0.000 0.000 0.350 703 H C -1.227 174.076 175.328 -0.042 0.000 1.080 703 H CA -1.018 55.013 56.048 -0.030 0.000 1.433 703 H CB 1.541 31.384 29.762 0.135 0.000 1.432 703 H HN -0.016 nan 8.280 nan 0.000 0.592 704 P HA -0.175 nan 4.420 nan 0.000 0.219 704 P C 1.519 178.897 177.300 0.131 0.000 1.146 704 P CA 1.020 64.093 63.100 -0.045 0.000 0.808 704 P CB -0.148 31.491 31.700 -0.102 0.000 0.779 705 W N 0.900 122.304 121.300 0.173 0.000 2.525 705 W HA -0.021 4.639 4.660 -0.000 0.000 0.259 705 W C 1.591 177.969 176.519 -0.234 0.000 1.253 705 W CA 1.050 58.343 57.345 -0.088 0.000 1.262 705 W CB -0.569 28.708 29.460 -0.304 0.000 1.122 705 W HN -0.182 nan 8.180 nan 0.000 0.607 706 L N 0.708 121.795 121.223 -0.226 0.000 2.640 706 L HA 0.109 4.448 4.340 -0.000 0.000 0.230 706 L C 1.976 178.717 176.870 -0.216 0.000 1.123 706 L CA 0.095 54.733 54.840 -0.336 0.000 0.900 706 L CB -0.486 41.431 42.059 -0.236 0.000 1.146 706 L HN -0.261 nan 8.230 nan 0.000 0.484 707 K N 1.547 121.856 120.400 -0.151 0.000 2.362 707 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 707 K C 1.109 177.631 176.600 -0.130 0.000 1.046 707 K CA 1.347 57.567 56.287 -0.112 0.000 0.952 707 K CB -0.043 32.411 32.500 -0.076 0.000 0.753 707 K HN 0.361 nan 8.250 nan 0.000 0.466 708 D N -1.156 119.135 120.400 -0.182 0.000 2.501 708 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 708 D C -0.691 175.483 176.300 -0.210 0.000 1.198 708 D CA -0.263 53.634 54.000 -0.172 0.000 0.830 708 D CB -0.421 40.281 40.800 -0.162 0.000 1.014 708 D HN -0.161 nan 8.370 nan 0.000 0.496 709 T N 1.896 116.315 114.554 -0.226 0.000 2.829 709 T HA 0.107 4.457 4.350 -0.000 0.000 0.293 709 T C 0.916 175.522 174.700 -0.158 0.000 0.970 709 T CA -0.306 61.656 62.100 -0.229 0.000 1.168 709 T CB 0.504 69.243 68.868 -0.214 0.000 0.911 709 T HN 0.160 nan 8.240 nan 0.000 0.535 710 L N 3.162 124.292 121.223 -0.155 0.000 2.578 710 L HA 0.165 4.504 4.340 -0.000 0.000 0.279 710 L C 1.778 178.603 176.870 -0.074 0.000 1.227 710 L CA 0.463 55.237 54.840 -0.110 0.000 0.900 710 L CB -0.291 41.701 42.059 -0.112 0.000 1.144 710 L HN 1.047 nan 8.230 nan 0.000 0.496 711 G N 3.380 112.147 108.800 -0.055 0.000 2.257 711 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 711 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 711 G C 0.582 175.463 174.900 -0.031 0.000 0.984 711 G CA 0.820 45.901 45.100 -0.033 0.000 0.626 711 G HN 0.636 nan 8.290 nan 0.000 0.540 712 M N -0.501 119.068 119.600 -0.051 0.000 2.625 712 M HA 0.332 4.812 4.480 -0.000 0.000 0.396 712 M C 1.275 177.539 176.300 -0.060 0.000 1.174 712 M CA 0.027 55.299 55.300 -0.047 0.000 0.898 712 M CB 0.779 33.347 32.600 -0.053 0.000 1.450 712 M HN 0.088 nan 8.290 nan 0.000 0.522 713 E N 2.091 122.251 120.200 -0.067 0.000 2.068 713 E HA -0.209 4.141 4.350 -0.000 0.000 0.207 713 E C 1.306 177.872 176.600 -0.056 0.000 1.032 713 E CA 1.755 58.112 56.400 -0.072 0.000 0.839 713 E CB 0.013 29.673 29.700 -0.068 0.000 0.758 713 E HN 0.429 nan 8.360 nan 0.000 0.457 714 E N 0.235 120.411 120.200 -0.041 0.000 2.403 714 E HA 0.101 4.450 4.350 -0.000 0.000 0.188 714 E C 0.215 176.800 176.600 -0.024 0.000 1.056 714 E CA -0.000 56.380 56.400 -0.032 0.000 0.892 714 E CB -0.139 29.545 29.700 -0.026 0.000 1.049 714 E HN 0.341 nan 8.360 nan 0.000 0.465 715 I N 2.854 123.408 120.570 -0.025 0.000 2.529 715 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 715 I C 0.873 176.983 176.117 -0.012 0.000 1.082 715 I CA 0.108 61.400 61.300 -0.014 0.000 1.406 715 I CB 0.440 38.434 38.000 -0.010 0.000 1.405 715 I HN 0.030 nan 8.210 nan 0.000 0.548 716 R N 3.847 124.346 120.500 -0.002 0.000 2.747 716 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 716 R C -2.149 174.159 176.300 0.013 0.000 1.032 716 R CA -0.889 55.212 56.100 0.002 0.000 0.896 716 R CB 1.525 31.821 30.300 -0.007 0.000 1.253 716 R HN 0.218 nan 8.270 nan 0.000 0.461 717 V N 2.276 122.199 119.914 0.017 0.000 2.304 717 V HA 0.258 4.378 4.120 -0.000 0.000 0.278 717 V C -1.881 174.222 176.094 0.014 0.000 1.018 717 V CA -1.793 60.522 62.300 0.024 0.000 0.814 717 V CB 1.319 33.164 31.823 0.037 0.000 1.021 717 V HN 0.706 nan 8.190 nan 0.000 0.440 718 P HA -0.149 nan 4.420 nan 0.000 0.214 718 P C 0.920 178.223 177.300 0.006 0.000 1.163 718 P CA 1.252 64.356 63.100 0.007 0.000 0.883 718 P CB 0.125 31.830 31.700 0.008 0.000 0.788 719 D N -1.376 119.030 120.400 0.011 0.000 2.332 719 D HA -0.027 4.613 4.640 -0.000 0.000 0.244 719 D C 0.260 176.560 176.300 0.001 0.000 1.136 719 D CA 0.438 54.442 54.000 0.007 0.000 0.884 719 D CB -0.371 40.436 40.800 0.012 0.000 0.906 719 D HN 0.051 nan 8.370 nan 0.000 0.520 720 R N 0.838 121.338 120.500 0.000 0.000 2.575 720 R HA 0.307 4.647 4.340 -0.000 0.000 0.293 720 R C -0.248 176.045 176.300 -0.012 0.000 0.983 720 R CA -0.531 55.564 56.100 -0.008 0.000 0.887 720 R CB 1.611 31.910 30.300 -0.001 0.000 1.184 720 R HN 0.068 nan 8.270 nan 0.000 0.445 721 E N 2.248 122.438 120.200 -0.015 0.000 2.259 721 E HA 0.111 4.461 4.350 -0.000 0.000 0.281 721 E C 0.032 176.621 176.600 -0.018 0.000 1.027 721 E CA -1.027 55.367 56.400 -0.010 0.000 0.838 721 E CB 1.565 31.268 29.700 0.005 0.000 1.066 721 E HN 0.276 nan 8.360 nan 0.000 0.401 722 L N 3.926 125.116 121.223 -0.056 0.000 2.499 722 L HA -0.093 4.246 4.340 -0.000 0.000 0.273 722 L C -0.011 176.808 176.870 -0.084 0.000 1.195 722 L CA 0.790 55.525 54.840 -0.175 0.000 0.882 722 L CB -0.577 41.282 42.059 -0.333 0.000 1.133 722 L HN 0.652 nan 8.230 nan 0.000 0.483 723 Y N 1.108 121.454 120.300 0.076 0.000 4.936 723 Y HA -0.235 4.315 4.550 -0.000 0.000 0.266 723 Y C 1.303 177.215 175.900 0.020 0.000 0.909 723 Y CA 0.278 58.414 58.100 0.061 0.000 1.828 723 Y CB -1.874 36.618 38.460 0.054 0.000 1.283 723 Y HN 0.857 nan 8.280 nan 0.000 0.511 724 G N 1.201 110.068 108.800 0.111 0.000 2.491 724 G HA2 0.324 4.284 3.960 -0.000 0.000 0.238 724 G HA3 0.324 4.284 3.960 -0.000 0.000 0.238 724 G C 0.124 175.007 174.900 -0.028 0.000 1.277 724 G CA 0.474 45.592 45.100 0.029 0.000 0.851 724 G HN 0.251 nan 8.290 nan 0.000 0.573 725 S N 0.052 115.710 115.700 -0.070 0.000 2.592 725 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 725 S C 1.578 175.925 174.600 -0.423 0.000 1.326 725 S CA 0.110 58.218 58.200 -0.152 0.000 1.024 725 S CB 1.117 64.267 63.200 -0.082 0.000 0.921 725 S HN 0.894 nan 8.310 nan 0.000 0.527 726 G N 1.284 109.505 108.800 -0.965 0.000 2.985 726 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.209 726 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.209 726 G C 1.362 175.515 174.900 -1.245 0.000 1.165 726 G CA 0.425 44.446 45.100 -1.799 0.000 0.776 726 G HN 0.939 nan 8.290 nan 0.000 0.541 727 S N 1.587 116.941 115.700 -0.576 0.000 2.493 727 S HA -0.163 4.307 4.470 -0.000 0.000 0.243 727 S C 1.595 176.217 174.600 0.037 0.000 0.991 727 S CA 1.454 59.697 58.200 0.070 0.000 0.957 727 S CB -0.185 63.186 63.200 0.284 0.000 0.756 727 S HN 0.520 nan 8.310 nan 0.000 0.521 728 D N 0.547 120.891 120.400 -0.093 0.000 2.339 728 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 728 D C 0.275 176.543 176.300 -0.054 0.000 1.050 728 D CA -0.270 53.700 54.000 -0.051 0.000 0.856 728 D CB -0.269 40.494 40.800 -0.062 0.000 0.922 728 D HN 0.467 nan 8.370 nan 0.000 0.518 729 I N 1.597 122.136 120.570 -0.052 0.000 2.321 729 I HA 0.207 4.376 4.170 -0.000 0.000 0.291 729 I C -2.261 173.883 176.117 0.044 0.000 0.998 729 I CA -2.414 58.892 61.300 0.009 0.000 1.227 729 I CB 1.564 39.619 38.000 0.092 0.000 1.368 729 I HN -0.392 nan 8.210 nan 0.000 0.466 730 P HA -0.024 nan 4.420 nan 0.000 0.260 730 P C 0.588 177.900 177.300 0.020 0.000 1.172 730 P CA 0.654 63.697 63.100 -0.096 0.000 0.760 730 P CB 0.306 31.795 31.700 -0.351 0.000 0.773 731 G N 2.958 111.772 108.800 0.023 0.000 2.246 731 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 731 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 731 G C 0.706 175.596 174.900 -0.017 0.000 1.055 731 G CA -0.003 45.104 45.100 0.011 0.000 0.851 731 G HN 0.633 nan 8.290 nan 0.000 0.500 732 W N -0.195 120.964 121.300 -0.235 0.000 2.476 732 W HA 0.136 4.796 4.660 -0.000 0.000 0.281 732 W C 1.441 177.985 176.519 0.041 0.000 1.230 732 W CA 1.684 58.977 57.345 -0.087 0.000 1.287 732 W CB 0.011 29.474 29.460 0.005 0.000 1.108 732 W HN 0.707 nan 8.180 nan 0.000 0.567 733 F N 0.680 120.663 119.950 0.055 0.000 2.838 733 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 733 F C -0.635 175.191 175.800 0.043 0.000 1.116 733 F CA -0.514 57.497 58.000 0.018 0.000 1.155 733 F CB -0.669 38.395 39.000 0.107 0.000 1.106 733 F HN -0.110 nan 8.300 nan 0.000 0.538 734 E N -0.373 119.739 120.200 -0.146 0.000 2.388 734 E HA 0.162 4.512 4.350 -0.000 0.000 0.281 734 E C -1.532 174.906 176.600 -0.270 0.000 1.046 734 E CA -0.977 55.340 56.400 -0.139 0.000 0.825 734 E CB 1.166 30.851 29.700 -0.024 0.000 1.243 734 E HN 0.210 nan 8.360 nan 0.000 0.438 735 E N 1.741 121.668 120.200 -0.454 0.000 2.366 735 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 735 E C -0.719 175.655 176.600 -0.375 0.000 1.015 735 E CA -0.412 55.585 56.400 -0.671 0.000 0.906 735 E CB 0.992 29.994 29.700 -1.162 0.000 0.979 735 E HN 0.353 nan 8.360 nan 0.000 0.443 736 V N 6.836 126.590 119.914 -0.267 0.000 2.455 736 V HA 0.109 4.229 4.120 -0.000 0.000 0.273 736 V C 0.730 176.701 176.094 -0.205 0.000 1.045 736 V CA -0.239 61.966 62.300 -0.158 0.000 0.976 736 V CB 0.466 32.302 31.823 0.021 0.000 0.993 736 V HN 0.639 nan 8.190 nan 0.000 0.475 737 R N 0.000 120.404 120.500 -0.159 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 737 R CA 0.000 56.010 56.100 -0.149 0.000 0.921 737 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535