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 3e87_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITIXPPXX XXXXXXXXXX QRTHFPQFDY SASIR 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.483 176.600 -0.195 0.000 0.988 146 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 146 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 147 V N 2.583 122.315 119.914 -0.304 0.000 2.607 147 V HA 0.473 4.591 4.120 -0.003 0.000 0.289 147 V C 0.394 176.058 176.094 -0.716 0.000 1.053 147 V CA -0.066 61.879 62.300 -0.593 0.000 0.996 147 V CB 1.261 32.566 31.823 -0.862 0.000 0.995 147 V HN 0.967 nan 8.190 nan 0.000 0.476 148 T N 1.097 115.268 114.554 -0.639 0.000 2.864 148 T HA 0.483 4.831 4.350 -0.003 0.000 0.289 148 T C 0.557 175.190 174.700 -0.112 0.000 1.082 148 T CA -0.796 61.102 62.100 -0.337 0.000 1.009 148 T CB 1.518 70.315 68.868 -0.118 0.000 1.234 148 T HN 0.282 nan 8.240 nan 0.000 0.526 149 M N 2.074 121.797 119.600 0.206 0.000 2.108 149 M HA -0.039 4.439 4.480 -0.003 0.000 0.261 149 M C 1.954 178.500 176.300 0.411 0.000 1.066 149 M CA 1.761 57.317 55.300 0.427 0.000 1.107 149 M CB -0.741 32.031 32.600 0.286 0.000 1.356 149 M HN 0.797 nan 8.290 nan 0.000 0.406 150 N N -1.257 117.554 118.700 0.184 0.000 2.521 150 N HA -0.118 4.621 4.740 -0.003 0.000 0.188 150 N C 0.155 175.654 175.510 -0.019 0.000 1.146 150 N CA 0.788 53.908 53.050 0.118 0.000 0.893 150 N CB -0.629 37.889 38.487 0.052 0.000 0.975 150 N HN 0.361 nan 8.380 nan 0.000 0.451 151 D N -0.209 120.095 120.400 -0.160 0.000 2.355 151 D HA 0.081 4.719 4.640 -0.003 0.000 0.218 151 D C -0.442 175.394 176.300 -0.774 0.000 1.004 151 D CA 0.433 54.111 54.000 -0.535 0.000 0.880 151 D CB 0.043 40.333 40.800 -0.851 0.000 0.911 151 D HN 0.253 nan 8.370 nan 0.000 0.528 152 F N 0.635 120.533 119.950 -0.086 0.000 2.563 152 F HA 0.283 4.808 4.527 -0.004 0.000 0.316 152 F C 0.421 176.059 175.800 -0.271 0.000 1.076 152 F CA -1.262 56.602 58.000 -0.226 0.000 0.921 152 F CB 1.521 40.283 39.000 -0.396 0.000 1.209 152 F HN -0.390 nan 8.300 nan 0.000 0.462 153 D N 1.001 121.355 120.400 -0.077 0.000 2.255 153 D HA 0.177 4.815 4.640 -0.003 0.000 0.249 153 D C -1.111 175.067 176.300 -0.203 0.000 1.078 153 D CA 0.030 54.007 54.000 -0.039 0.000 0.896 153 D CB 1.252 42.055 40.800 0.005 0.000 1.194 153 D HN 0.352 nan 8.370 nan 0.000 0.429 154 Y N 1.383 121.745 120.300 0.103 0.000 2.369 154 Y HA 0.227 4.777 4.550 -0.001 0.000 0.337 154 Y C 1.049 176.983 175.900 0.057 0.000 0.961 154 Y CA -0.473 57.674 58.100 0.078 0.000 1.186 154 Y CB 1.137 39.638 38.460 0.068 0.000 1.139 154 Y HN 0.202 nan 8.280 nan 0.000 0.494 155 L N 1.769 123.069 121.223 0.128 0.000 2.435 155 L HA 0.337 4.675 4.340 -0.003 0.000 0.195 155 L C 0.143 177.051 176.870 0.063 0.000 1.072 155 L CA 0.457 55.349 54.840 0.087 0.000 0.833 155 L CB 0.307 42.407 42.059 0.068 0.000 1.081 155 L HN 0.306 nan 8.230 nan 0.000 0.485 156 K N 0.718 121.136 120.400 0.029 0.000 2.525 156 K HA 0.383 4.702 4.320 -0.003 0.000 0.254 156 K C -1.670 174.928 176.600 -0.003 0.000 0.934 156 K CA -0.797 55.498 56.287 0.013 0.000 0.802 156 K CB 3.159 35.647 32.500 -0.020 0.000 1.295 156 K HN -0.174 nan 8.250 nan 0.000 0.433 157 L N 4.321 125.566 121.223 0.037 0.000 2.361 157 L HA 0.178 4.517 4.340 -0.003 0.000 0.278 157 L C 0.286 177.161 176.870 0.008 0.000 1.113 157 L CA 0.414 55.277 54.840 0.038 0.000 0.849 157 L CB 0.202 42.324 42.059 0.104 0.000 1.155 157 L HN 0.738 nan 8.230 nan 0.000 0.452 158 L N 4.534 125.686 121.223 -0.119 0.000 2.357 158 L HA 0.438 4.776 4.340 -0.003 0.000 0.211 158 L C 0.971 177.652 176.870 -0.315 0.000 1.075 158 L CA 0.363 55.059 54.840 -0.239 0.000 0.830 158 L CB -0.121 41.666 42.059 -0.453 0.000 0.996 158 L HN 0.778 nan 8.230 nan 0.000 0.467 159 G N 0.026 108.576 108.800 -0.416 0.000 2.718 159 G HA2 0.538 4.496 3.960 -0.003 0.000 0.295 159 G HA3 0.538 4.496 3.960 -0.003 0.000 0.295 159 G C -1.853 172.768 174.900 -0.465 0.000 1.421 159 G CA -0.314 44.329 45.100 -0.761 0.000 0.902 159 G HN -0.160 nan 8.290 nan 0.000 0.501 160 K N 0.070 120.193 120.400 -0.462 0.000 2.546 160 K HA 0.764 5.083 4.320 -0.003 0.000 0.264 160 K C -0.223 176.409 176.600 0.053 0.000 0.937 160 K CA -0.163 56.097 56.287 -0.045 0.000 0.833 160 K CB 2.254 34.848 32.500 0.156 0.000 1.378 160 K HN 1.302 nan 8.250 nan 0.000 0.432 161 G N -0.261 108.585 108.800 0.076 0.000 2.435 161 G HA2 0.114 4.072 3.960 -0.003 0.000 0.296 161 G HA3 0.114 4.072 3.960 -0.003 0.000 0.296 161 G C 0.419 175.384 174.900 0.108 0.000 1.240 161 G CA 0.074 45.231 45.100 0.095 0.000 0.872 161 G HN 0.558 nan 8.290 nan 0.000 0.480 162 T N -1.741 112.889 114.554 0.126 0.000 2.821 162 T HA 0.030 4.379 4.350 -0.003 0.000 0.267 162 T C 1.920 176.757 174.700 0.229 0.000 1.046 162 T CA 1.806 64.000 62.100 0.158 0.000 1.139 162 T CB -0.225 68.741 68.868 0.164 0.000 0.871 162 T HN 0.163 nan 8.240 nan 0.000 0.454 163 F N 2.405 122.360 119.950 0.008 0.000 2.293 163 F HA 0.425 4.952 4.527 -0.000 0.000 0.297 163 F C 1.857 177.653 175.800 -0.007 0.000 1.089 163 F CA 0.356 58.358 58.000 0.005 0.000 1.377 163 F CB -0.288 38.718 39.000 0.010 0.000 1.051 163 F HN 0.605 nan 8.300 nan 0.000 0.511 164 G N -0.745 108.145 108.800 0.151 0.000 2.564 164 G HA2 0.293 4.251 3.960 -0.003 0.000 0.139 164 G HA3 0.293 4.251 3.960 -0.003 0.000 0.139 164 G C -1.311 173.619 174.900 0.050 0.000 1.147 164 G CA -0.307 44.828 45.100 0.059 0.000 1.031 164 G HN 0.168 nan 8.290 nan 0.000 0.482 165 K N -1.352 119.067 120.400 0.030 0.000 2.579 165 K HA 0.734 5.053 4.320 -0.003 0.000 0.284 165 K C -1.816 174.787 176.600 0.006 0.000 0.990 165 K CA -0.945 55.345 56.287 0.004 0.000 0.880 165 K CB 2.273 34.778 32.500 0.007 0.000 1.488 165 K HN 0.641 nan 8.250 nan 0.000 0.425 166 V N 2.175 122.071 119.914 -0.030 0.000 2.487 166 V HA 0.522 4.641 4.120 -0.003 0.000 0.298 166 V C -0.600 175.476 176.094 -0.029 0.000 1.028 166 V CA -0.672 61.619 62.300 -0.015 0.000 0.860 166 V CB 1.278 33.082 31.823 -0.031 0.000 0.991 166 V HN 0.639 nan 8.190 nan 0.000 0.427 167 I N 4.706 125.282 120.570 0.010 0.000 2.545 167 I HA 0.380 4.549 4.170 -0.003 0.000 0.292 167 I C -0.718 175.379 176.117 -0.033 0.000 1.040 167 I CA -0.978 60.330 61.300 0.014 0.000 1.068 167 I CB 2.231 40.311 38.000 0.134 0.000 1.251 167 I HN 0.443 nan 8.210 nan 0.000 0.424 168 L N 8.337 129.491 121.223 -0.115 0.000 2.433 168 L HA 0.349 4.688 4.340 -0.003 0.000 0.275 168 L C -0.208 176.607 176.870 -0.092 0.000 1.128 168 L CA 0.319 55.033 54.840 -0.211 0.000 0.875 168 L CB 0.592 42.421 42.059 -0.384 0.000 1.171 168 L HN 0.431 nan 8.230 nan 0.000 0.463 169 V N 3.165 123.039 119.914 -0.066 0.000 3.046 169 V HA 0.698 4.817 4.120 -0.003 0.000 0.316 169 V C -0.375 175.737 176.094 0.030 0.000 1.104 169 V CA -1.092 61.162 62.300 -0.077 0.000 1.006 169 V CB 1.767 33.441 31.823 -0.248 0.000 1.058 169 V HN 0.873 nan 8.190 nan 0.000 0.440 170 R N 1.360 121.844 120.500 -0.028 0.000 2.393 170 R HA 0.415 4.754 4.340 -0.003 0.000 0.315 170 R C -0.237 176.080 176.300 0.029 0.000 0.952 170 R CA -0.418 55.577 56.100 -0.177 0.000 0.842 170 R CB 1.463 31.539 30.300 -0.372 0.000 1.163 170 R HN 1.018 nan 8.270 nan 0.000 0.450 171 E N 3.859 124.145 120.200 0.143 0.000 2.265 171 E HA -0.021 4.327 4.350 -0.003 0.000 0.272 171 E C 0.123 176.657 176.600 -0.110 0.000 1.067 171 E CA 0.069 56.509 56.400 0.066 0.000 0.900 171 E CB 0.831 30.690 29.700 0.265 0.000 1.017 171 E HN 0.556 nan 8.360 nan 0.000 0.431 172 K N 3.201 123.480 120.400 -0.202 0.000 2.063 172 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 172 K C 1.855 178.382 176.600 -0.122 0.000 1.048 172 K CA 1.461 57.657 56.287 -0.153 0.000 0.928 172 K CB -0.102 32.301 32.500 -0.161 0.000 0.713 172 K HN 0.579 nan 8.250 nan 0.000 0.442 173 A N 1.064 123.802 122.820 -0.138 0.000 1.877 173 A HA -0.175 4.144 4.320 -0.003 0.000 0.216 173 A C 2.263 179.818 177.584 -0.047 0.000 1.186 173 A CA 2.363 54.346 52.037 -0.090 0.000 0.620 173 A CB -0.851 18.090 19.000 -0.097 0.000 0.822 173 A HN 0.502 nan 8.150 nan 0.000 0.443 174 T N -5.330 109.210 114.554 -0.024 0.000 3.015 174 T HA 0.412 4.761 4.350 -0.003 0.000 0.250 174 T C 1.470 176.152 174.700 -0.030 0.000 1.057 174 T CA 1.114 63.216 62.100 0.003 0.000 1.066 174 T CB 0.195 69.102 68.868 0.065 0.000 0.959 174 T HN 1.759 nan 8.240 nan 0.000 0.488 175 G N 1.876 110.629 108.800 -0.079 0.000 2.148 175 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.254 175 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.254 175 G C 0.112 174.840 174.900 -0.288 0.000 0.981 175 G CA 0.045 45.047 45.100 -0.162 0.000 0.670 175 G HN 0.690 nan 8.290 nan 0.000 0.528 176 R N -0.971 119.411 120.500 -0.197 0.000 2.500 176 R HA 0.605 4.944 4.340 -0.003 0.000 0.277 176 R C -0.459 175.591 176.300 -0.417 0.000 1.026 176 R CA -0.612 55.348 56.100 -0.234 0.000 1.058 176 R CB 0.660 30.890 30.300 -0.117 0.000 1.078 176 R HN 0.233 nan 8.270 nan 0.000 0.509 177 Y N 0.924 121.055 120.300 -0.282 0.000 2.361 177 Y HA 0.370 4.918 4.550 -0.003 0.000 0.332 177 Y C -0.380 175.243 175.900 -0.462 0.000 1.101 177 Y CA -0.238 57.714 58.100 -0.246 0.000 1.137 177 Y CB 1.057 39.414 38.460 -0.172 0.000 1.207 177 Y HN 0.420 nan 8.280 nan 0.000 0.463 178 Y N -0.230 120.159 120.300 0.149 0.000 2.615 178 Y HA 0.690 5.239 4.550 -0.002 0.000 0.341 178 Y C -0.588 175.340 175.900 0.048 0.000 1.089 178 Y CA -1.713 56.471 58.100 0.141 0.000 1.049 178 Y CB 1.729 40.264 38.460 0.124 0.000 1.296 178 Y HN 0.594 nan 8.280 nan 0.000 0.470 179 A N 2.552 125.557 122.820 0.309 0.000 2.260 179 A HA 0.646 4.965 4.320 -0.003 0.000 0.308 179 A C -0.820 176.846 177.584 0.137 0.000 1.254 179 A CA -0.537 51.611 52.037 0.185 0.000 0.874 179 A CB 0.328 19.485 19.000 0.261 0.000 1.153 179 A HN 0.769 nan 8.150 nan 0.000 0.527 180 M N 3.707 123.341 119.600 0.058 0.000 2.072 180 M HA 0.325 4.804 4.480 -0.003 0.000 0.331 180 M C -0.327 176.015 176.300 0.070 0.000 1.004 180 M CA -0.446 54.874 55.300 0.032 0.000 0.952 180 M CB 0.630 33.189 32.600 -0.068 0.000 1.511 180 M HN 0.682 nan 8.290 nan 0.000 0.422 181 K N 6.210 126.688 120.400 0.129 0.000 2.316 181 K HA 0.411 4.729 4.320 -0.003 0.000 0.289 181 K C -1.417 175.257 176.600 0.124 0.000 1.070 181 K CA -0.145 56.233 56.287 0.152 0.000 0.928 181 K CB 0.427 33.064 32.500 0.228 0.000 1.039 181 K HN 0.736 nan 8.250 nan 0.000 0.480 182 I N 7.001 127.603 120.570 0.052 0.000 2.354 182 I HA 0.241 4.410 4.170 -0.003 0.000 0.286 182 I C -0.624 175.475 176.117 -0.031 0.000 1.007 182 I CA -0.757 60.525 61.300 -0.031 0.000 1.167 182 I CB 0.978 38.953 38.000 -0.042 0.000 1.320 182 I HN 0.413 nan 8.210 nan 0.000 0.458 183 L N 6.236 127.410 121.223 -0.082 0.000 2.329 183 L HA 0.570 4.908 4.340 -0.003 0.000 0.279 183 L C 0.135 176.858 176.870 -0.244 0.000 1.014 183 L CA -0.863 53.912 54.840 -0.108 0.000 0.814 183 L CB 1.386 43.419 42.059 -0.043 0.000 1.257 183 L HN 0.506 nan 8.230 nan 0.000 0.424 184 R N 2.273 122.626 120.500 -0.244 0.000 2.248 184 R HA 0.158 4.497 4.340 -0.003 0.000 0.328 184 R C 0.617 176.721 176.300 -0.327 0.000 1.067 184 R CA -0.408 55.535 56.100 -0.260 0.000 0.924 184 R CB 1.234 31.424 30.300 -0.183 0.000 1.013 184 R HN 0.591 nan 8.270 nan 0.000 0.454 185 K N 2.036 122.227 120.400 -0.348 0.000 2.063 185 K HA -0.256 4.063 4.320 -0.003 0.000 0.208 185 K C 1.682 178.195 176.600 -0.144 0.000 1.048 185 K CA 1.557 57.651 56.287 -0.322 0.000 0.928 185 K CB 0.084 32.393 32.500 -0.319 0.000 0.713 185 K HN 0.595 nan 8.250 nan 0.000 0.442 186 E N 0.700 120.824 120.200 -0.126 0.000 2.097 186 E HA -0.215 4.133 4.350 -0.003 0.000 0.196 186 E C 1.839 178.386 176.600 -0.088 0.000 1.000 186 E CA 1.488 57.844 56.400 -0.074 0.000 0.804 186 E CB 0.144 29.806 29.700 -0.064 0.000 0.740 186 E HN 0.069 nan 8.360 nan 0.000 0.454 187 V N 0.817 120.637 119.914 -0.157 0.000 2.379 187 V HA -0.217 3.902 4.120 -0.003 0.000 0.245 187 V C 2.295 178.236 176.094 -0.256 0.000 1.044 187 V CA 1.430 63.618 62.300 -0.186 0.000 1.036 187 V CB -0.349 31.329 31.823 -0.242 0.000 0.664 187 V HN 0.321 nan 8.190 nan 0.000 0.453 188 I N -0.202 120.141 120.570 -0.378 0.000 2.226 188 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 188 I C 2.277 178.386 176.117 -0.015 0.000 1.100 188 I CA 1.799 62.917 61.300 -0.303 0.000 1.374 188 I CB -0.270 37.587 38.000 -0.238 0.000 1.057 188 I HN 0.243 nan 8.210 nan 0.000 0.413 189 I N 0.642 121.225 120.570 0.022 0.000 2.202 189 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 189 I C 2.826 178.959 176.117 0.027 0.000 1.091 189 I CA 1.224 62.551 61.300 0.045 0.000 1.368 189 I CB -0.496 37.533 38.000 0.048 0.000 1.058 189 I HN 0.148 nan 8.210 nan 0.000 0.410 190 A N 0.873 123.700 122.820 0.011 0.000 1.940 190 A HA -0.216 4.103 4.320 -0.003 0.000 0.219 190 A C 2.181 179.793 177.584 0.047 0.000 1.176 190 A CA 1.651 53.700 52.037 0.021 0.000 0.631 190 A CB -0.427 18.579 19.000 0.010 0.000 0.814 190 A HN 0.362 nan 8.150 nan 0.000 0.446 191 K N -1.084 119.357 120.400 0.069 0.000 2.444 191 K HA 0.022 4.341 4.320 -0.003 0.000 0.193 191 K C -0.086 176.595 176.600 0.135 0.000 1.024 191 K CA 0.527 56.891 56.287 0.127 0.000 1.077 191 K CB 0.103 32.737 32.500 0.225 0.000 0.833 191 K HN 0.412 nan 8.250 nan 0.000 0.517 192 D N 1.866 122.326 120.400 0.100 0.000 2.705 192 D HA -0.142 4.496 4.640 -0.003 0.000 0.240 192 D C -0.383 175.991 176.300 0.123 0.000 1.137 192 D CA 0.595 54.645 54.000 0.083 0.000 0.677 192 D CB -0.749 40.087 40.800 0.060 0.000 1.049 192 D HN 0.168 nan 8.370 nan 0.000 0.427 193 E N -0.429 119.883 120.200 0.187 0.000 2.789 193 E HA 0.145 4.493 4.350 -0.003 0.000 0.208 193 E C 1.700 178.462 176.600 0.270 0.000 0.988 193 E CA -0.084 56.496 56.400 0.300 0.000 1.092 193 E CB 0.537 30.573 29.700 0.559 0.000 1.066 193 E HN 0.288 nan 8.360 nan 0.000 0.465 194 V N 0.720 120.730 119.914 0.160 0.000 2.427 194 V HA -0.239 3.880 4.120 -0.003 0.000 0.248 194 V C 2.431 178.610 176.094 0.142 0.000 1.051 194 V CA 2.088 64.489 62.300 0.169 0.000 1.048 194 V CB -0.535 31.265 31.823 -0.038 0.000 0.666 194 V HN 0.309 nan 8.190 nan 0.000 0.456 195 A N -0.701 122.135 122.820 0.027 0.000 1.933 195 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 195 A C 1.985 179.591 177.584 0.037 0.000 1.175 195 A CA 2.130 54.152 52.037 -0.025 0.000 0.628 195 A CB -0.830 18.080 19.000 -0.150 0.000 0.814 195 A HN 0.720 nan 8.150 nan 0.000 0.444 196 H N -1.137 118.022 119.070 0.149 0.000 2.423 196 H HA -0.051 4.504 4.556 -0.003 0.000 0.297 196 H C 2.204 177.665 175.328 0.221 0.000 1.075 196 H CA 1.512 57.650 56.048 0.149 0.000 1.342 196 H CB 0.091 29.927 29.762 0.123 0.000 1.395 196 H HN 0.477 nan 8.280 nan 0.000 0.530 197 T N -0.196 114.613 114.554 0.425 0.000 2.857 197 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 197 T C 2.216 177.229 174.700 0.523 0.000 1.048 197 T CA 1.004 63.407 62.100 0.506 0.000 1.139 197 T CB -0.185 68.979 68.868 0.493 0.000 0.874 197 T HN 0.100 nan 8.240 nan 0.000 0.455 198 V N 1.629 121.781 119.914 0.397 0.000 2.453 198 V HA -0.141 3.978 4.120 -0.003 0.000 0.247 198 V C 2.778 178.997 176.094 0.209 0.000 1.048 198 V CA 1.756 64.248 62.300 0.320 0.000 1.049 198 V CB -1.118 30.834 31.823 0.216 0.000 0.672 198 V HN 0.486 nan 8.190 nan 0.000 0.457 199 T N -0.413 114.251 114.554 0.183 0.000 2.746 199 T HA -0.236 4.113 4.350 -0.003 0.000 0.267 199 T C 1.876 176.649 174.700 0.122 0.000 1.039 199 T CA 1.829 64.008 62.100 0.131 0.000 1.142 199 T CB -0.189 68.763 68.868 0.141 0.000 0.866 199 T HN 0.630 nan 8.240 nan 0.000 0.444 200 E N 0.539 120.843 120.200 0.173 0.000 2.058 200 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 200 E C 2.413 179.042 176.600 0.049 0.000 0.997 200 E CA 1.342 57.813 56.400 0.118 0.000 0.801 200 E CB -0.186 29.567 29.700 0.088 0.000 0.746 200 E HN 0.357 nan 8.360 nan 0.000 0.450 201 S N -0.128 115.662 115.700 0.150 0.000 2.368 201 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 201 S C 2.049 176.592 174.600 -0.095 0.000 1.029 201 S CA 1.423 59.655 58.200 0.052 0.000 0.988 201 S CB -0.242 62.849 63.200 -0.182 0.000 0.838 201 S HN 0.280 nan 8.310 nan 0.000 0.462 202 R N 0.240 120.712 120.500 -0.047 0.000 2.081 202 R HA -0.034 4.305 4.340 -0.003 0.000 0.235 202 R C 2.044 178.271 176.300 -0.123 0.000 1.131 202 R CA 1.688 57.741 56.100 -0.079 0.000 0.960 202 R CB -0.451 29.839 30.300 -0.016 0.000 0.856 202 R HN 0.350 nan 8.270 nan 0.000 0.436 203 V N 1.092 120.939 119.914 -0.112 0.000 2.358 203 V HA -0.225 3.894 4.120 -0.003 0.000 0.246 203 V C 2.331 178.240 176.094 -0.309 0.000 1.047 203 V CA 1.654 63.843 62.300 -0.184 0.000 1.035 203 V CB -0.388 31.339 31.823 -0.160 0.000 0.658 203 V HN 0.344 nan 8.190 nan 0.000 0.452 204 L N -0.536 120.494 121.223 -0.321 0.000 2.083 204 L HA -0.252 4.087 4.340 -0.003 0.000 0.209 204 L C 2.696 179.380 176.870 -0.310 0.000 1.083 204 L CA 1.662 56.305 54.840 -0.329 0.000 0.752 204 L CB -0.496 41.443 42.059 -0.200 0.000 0.899 204 L HN 0.396 nan 8.230 nan 0.000 0.433 205 Q N -0.387 119.174 119.800 -0.398 0.000 2.119 205 Q HA -0.133 4.206 4.340 -0.003 0.000 0.201 205 Q C 1.209 177.027 176.000 -0.303 0.000 0.972 205 Q CA 1.204 56.639 55.803 -0.613 0.000 0.847 205 Q CB 0.017 28.313 28.738 -0.738 0.000 0.903 205 Q HN 0.468 nan 8.270 nan 0.000 0.433 206 N N 0.228 118.810 118.700 -0.197 0.000 2.270 206 N HA 0.004 4.743 4.740 -0.003 0.000 0.198 206 N C -0.469 175.014 175.510 -0.046 0.000 1.117 206 N CA 0.367 53.358 53.050 -0.097 0.000 0.845 206 N CB 0.795 39.231 38.487 -0.084 0.000 0.980 206 N HN 0.201 nan 8.380 nan 0.000 0.486 207 T N -1.975 112.542 114.554 -0.062 0.000 2.856 207 T HA 0.700 5.048 4.350 -0.003 0.000 0.283 207 T C -0.264 174.464 174.700 0.046 0.000 1.008 207 T CA -0.832 61.305 62.100 0.063 0.000 0.997 207 T CB 2.296 71.158 68.868 -0.009 0.000 0.992 207 T HN -0.120 nan 8.240 nan 0.000 0.454 208 R N 1.424 121.982 120.500 0.098 0.000 2.531 208 R HA 0.452 4.790 4.340 -0.003 0.000 0.293 208 R C -1.540 174.614 176.300 -0.244 0.000 1.124 208 R CA -0.626 55.448 56.100 -0.044 0.000 0.945 208 R CB 1.117 31.409 30.300 -0.013 0.000 1.195 208 R HN 0.857 nan 8.270 nan 0.000 0.433 209 H N 3.859 122.681 119.070 -0.412 0.000 3.085 209 H HA 0.198 4.753 4.556 -0.003 0.000 0.356 209 H C -2.138 172.938 175.328 -0.419 0.000 1.178 209 H CA -1.856 53.837 56.048 -0.592 0.000 1.214 209 H CB 2.613 31.845 29.762 -0.885 0.000 1.881 209 H HN 0.296 nan 8.280 nan 0.000 0.538 210 P HA -0.127 nan 4.420 nan 0.000 0.216 210 P C 0.552 177.560 177.300 -0.487 0.000 1.150 210 P CA 1.290 63.896 63.100 -0.823 0.000 0.843 210 P CB 0.044 30.929 31.700 -1.359 0.000 0.787 211 F N -1.004 118.976 119.950 0.051 0.000 2.684 211 F HA 0.340 4.865 4.527 -0.003 0.000 0.298 211 F C 0.902 176.796 175.800 0.157 0.000 1.120 211 F CA -0.718 57.364 58.000 0.136 0.000 1.332 211 F CB -0.582 38.510 39.000 0.153 0.000 0.986 211 F HN -0.225 nan 8.300 nan 0.000 0.524 212 L N -0.073 121.303 121.223 0.255 0.000 2.346 212 L HA 0.486 4.825 4.340 -0.003 0.000 0.274 212 L C 0.316 177.309 176.870 0.205 0.000 1.007 212 L CA -0.796 54.199 54.840 0.257 0.000 0.818 212 L CB 1.931 44.108 42.059 0.197 0.000 1.284 212 L HN -0.134 nan 8.230 nan 0.000 0.424 213 T N 1.912 116.632 114.554 0.277 0.000 2.916 213 T HA 0.342 4.691 4.350 -0.003 0.000 0.303 213 T C 0.234 175.029 174.700 0.159 0.000 1.025 213 T CA -0.338 61.892 62.100 0.217 0.000 1.142 213 T CB 1.025 70.036 68.868 0.239 0.000 0.947 213 T HN 0.642 nan 8.240 nan 0.000 0.544 214 A N 3.089 125.984 122.820 0.126 0.000 2.290 214 A HA 0.628 4.947 4.320 -0.003 0.000 0.310 214 A C -0.317 177.335 177.584 0.113 0.000 1.202 214 A CA -0.721 51.370 52.037 0.090 0.000 0.837 214 A CB 0.415 19.464 19.000 0.081 0.000 1.139 214 A HN 0.724 nan 8.150 nan 0.000 0.509 215 L N 2.013 123.290 121.223 0.090 0.000 2.319 215 L HA 0.446 4.785 4.340 -0.003 0.000 0.280 215 L C 1.056 178.002 176.870 0.125 0.000 1.099 215 L CA 0.180 55.096 54.840 0.127 0.000 0.828 215 L CB 0.984 43.107 42.059 0.107 0.000 1.150 215 L HN 0.862 nan 8.230 nan 0.000 0.442 216 K N 4.243 124.654 120.400 0.019 0.000 2.108 216 K HA 0.154 4.472 4.320 -0.003 0.000 0.204 216 K C -0.795 175.580 176.600 -0.375 0.000 1.036 216 K CA 1.171 57.295 56.287 -0.272 0.000 0.965 216 K CB 0.104 32.274 32.500 -0.550 0.000 0.804 216 K HN 0.509 nan 8.250 nan 0.000 0.454 217 Y N -0.542 119.836 120.300 0.130 0.000 2.442 217 Y HA 0.640 5.189 4.550 -0.002 0.000 0.344 217 Y C -0.938 175.102 175.900 0.234 0.000 0.976 217 Y CA -1.556 56.667 58.100 0.206 0.000 1.040 217 Y CB 2.163 40.787 38.460 0.274 0.000 1.228 217 Y HN 0.081 nan 8.280 nan 0.000 0.451 218 A N 4.658 127.707 122.820 0.383 0.000 2.273 218 A HA 0.827 5.146 4.320 -0.003 0.000 0.315 218 A C -1.186 176.577 177.584 0.298 0.000 1.256 218 A CA -0.463 51.625 52.037 0.085 0.000 0.851 218 A CB -0.215 18.628 19.000 -0.261 0.000 1.172 218 A HN 0.675 nan 8.150 nan 0.000 0.508 219 F N 0.635 120.707 119.950 0.203 0.000 2.692 219 F HA 0.830 5.355 4.527 -0.004 0.000 0.320 219 F C -0.709 175.154 175.800 0.105 0.000 1.123 219 F CA -0.985 57.127 58.000 0.186 0.000 0.961 219 F CB 1.382 40.442 39.000 0.101 0.000 1.383 219 F HN 0.655 nan 8.300 nan 0.000 0.483 220 Q N 0.435 120.359 119.800 0.207 0.000 2.418 220 Q HA 0.648 4.986 4.340 -0.003 0.000 0.282 220 Q C -1.453 174.603 176.000 0.092 0.000 1.044 220 Q CA -0.826 54.923 55.803 -0.090 0.000 0.813 220 Q CB 2.504 31.061 28.738 -0.303 0.000 1.428 220 Q HN 0.974 nan 8.270 nan 0.000 0.402 221 T N -2.981 111.554 114.554 -0.033 0.000 2.819 221 T HA 0.261 4.609 4.350 -0.003 0.000 0.271 221 T C 1.234 175.906 174.700 -0.046 0.000 0.986 221 T CA 0.139 62.252 62.100 0.023 0.000 0.989 221 T CB 0.330 69.199 68.868 0.003 0.000 1.396 221 T HN 0.851 nan 8.240 nan 0.000 0.597 222 H N 0.711 119.780 119.070 -0.001 0.000 2.421 222 H HA -0.029 4.528 4.556 0.000 0.000 0.298 222 H C 0.528 175.833 175.328 -0.038 0.000 1.087 222 H CA 1.928 57.974 56.048 -0.003 0.000 1.330 222 H CB -0.313 29.454 29.762 0.007 0.000 1.388 222 H HN 0.767 nan 8.280 nan 0.000 0.526 223 D N -0.785 119.232 120.400 -0.638 0.000 2.539 223 D HA 0.191 4.829 4.640 -0.003 0.000 0.232 223 D C 0.281 176.340 176.300 -0.403 0.000 1.256 223 D CA -0.416 53.317 54.000 -0.445 0.000 0.810 223 D CB 0.385 40.920 40.800 -0.442 0.000 1.090 223 D HN 0.193 nan 8.370 nan 0.000 0.519 224 R N 0.087 120.336 120.500 -0.418 0.000 2.744 224 R HA 0.669 5.008 4.340 -0.003 0.000 0.279 224 R C -1.024 174.971 176.300 -0.508 0.000 0.977 224 R CA -0.825 55.036 56.100 -0.398 0.000 0.906 224 R CB 2.467 32.590 30.300 -0.295 0.000 1.197 224 R HN -0.060 nan 8.270 nan 0.000 0.463 225 L N 1.724 122.599 121.223 -0.581 0.000 2.322 225 L HA 0.545 4.884 4.340 -0.003 0.000 0.281 225 L C -0.839 175.700 176.870 -0.551 0.000 1.014 225 L CA -0.833 53.553 54.840 -0.757 0.000 0.815 225 L CB 1.961 43.417 42.059 -1.005 0.000 1.247 225 L HN 0.605 nan 8.230 nan 0.000 0.421 226 C N 3.121 122.016 119.300 -0.674 0.000 2.340 226 C HA 0.522 4.981 4.460 -0.003 0.000 0.323 226 C C -0.291 174.358 174.990 -0.568 0.000 1.260 226 C CA -0.828 57.776 59.018 -0.691 0.000 1.464 226 C CB 0.347 27.286 27.740 -1.335 0.000 2.156 226 C HN 0.471 nan 8.230 nan 0.000 0.476 227 F N 2.646 122.549 119.950 -0.080 0.000 2.361 227 F HA 0.428 4.954 4.527 -0.002 0.000 0.364 227 F C 0.319 176.116 175.800 -0.004 0.000 1.120 227 F CA -0.529 57.470 58.000 -0.003 0.000 1.102 227 F CB 1.011 40.038 39.000 0.044 0.000 1.183 227 F HN 0.243 nan 8.300 nan 0.000 0.476 228 V N 5.811 125.835 119.914 0.183 0.000 2.406 228 V HA 0.423 4.541 4.120 -0.003 0.000 0.272 228 V C 0.121 176.281 176.094 0.111 0.000 1.043 228 V CA -0.331 62.026 62.300 0.094 0.000 0.915 228 V CB 0.910 32.782 31.823 0.081 0.000 0.988 228 V HN 0.716 nan 8.190 nan 0.000 0.466 229 M N 3.616 123.324 119.600 0.179 0.000 2.619 229 M HA 0.492 4.971 4.480 -0.003 0.000 0.297 229 M C -0.187 176.354 176.300 0.401 0.000 1.229 229 M CA -0.773 54.669 55.300 0.238 0.000 0.860 229 M CB 2.468 35.196 32.600 0.212 0.000 1.741 229 M HN 0.758 nan 8.290 nan 0.000 0.462 230 E N 1.093 121.518 120.200 0.374 0.000 2.452 230 E HA -0.047 4.301 4.350 -0.003 0.000 0.261 230 E C -1.435 175.364 176.600 0.331 0.000 0.987 230 E CA -0.063 56.560 56.400 0.371 0.000 0.926 230 E CB 0.511 30.356 29.700 0.241 0.000 0.934 230 E HN 0.550 nan 8.360 nan 0.000 0.452 231 Y N 2.735 123.125 120.300 0.151 0.000 2.452 231 Y HA 0.343 4.892 4.550 -0.002 0.000 0.348 231 Y C -0.446 175.544 175.900 0.151 0.000 0.985 231 Y CA -1.192 56.992 58.100 0.139 0.000 1.214 231 Y CB 0.452 38.972 38.460 0.100 0.000 1.136 231 Y HN 0.634 nan 8.280 nan 0.000 0.523 232 A N 5.532 128.275 122.820 -0.128 0.000 2.415 232 A HA 0.219 4.537 4.320 -0.003 0.000 0.309 232 A C 0.434 177.754 177.584 -0.441 0.000 1.356 232 A CA -0.584 51.347 52.037 -0.177 0.000 0.998 232 A CB -0.498 18.514 19.000 0.020 0.000 1.145 232 A HN 0.930 nan 8.150 nan 0.000 0.545 233 N N 2.346 120.709 118.700 -0.563 0.000 2.494 233 N HA -0.023 4.716 4.740 -0.003 0.000 0.182 233 N C 1.574 177.081 175.510 -0.005 0.000 1.076 233 N CA 1.145 53.949 53.050 -0.410 0.000 0.908 233 N CB 0.115 38.507 38.487 -0.159 0.000 0.967 233 N HN 0.646 nan 8.380 nan 0.000 0.449 234 G N -0.444 108.322 108.800 -0.057 0.000 2.598 234 G HA2 0.325 4.284 3.960 -0.003 0.000 0.215 234 G HA3 0.325 4.284 3.960 -0.003 0.000 0.215 234 G C 0.776 175.592 174.900 -0.140 0.000 1.131 234 G CA 0.319 45.376 45.100 -0.072 0.000 0.785 234 G HN 0.593 nan 8.290 nan 0.000 0.539 235 G N -0.353 108.234 108.800 -0.355 0.000 2.760 235 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.246 235 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.246 235 G C -0.386 174.353 174.900 -0.268 0.000 1.359 235 G CA -0.353 44.281 45.100 -0.778 0.000 0.861 235 G HN 0.479 nan 8.290 nan 0.000 0.541 236 E N -0.689 119.383 120.200 -0.213 0.000 2.373 236 E HA 0.368 4.716 4.350 -0.003 0.000 0.263 236 E C 1.267 177.942 176.600 0.126 0.000 1.073 236 E CA -0.766 55.656 56.400 0.036 0.000 0.894 236 E CB 1.091 30.888 29.700 0.162 0.000 1.008 236 E HN 0.363 nan 8.360 nan 0.000 0.420 237 L N 2.145 123.445 121.223 0.129 0.000 2.201 237 L HA -0.119 4.220 4.340 -0.003 0.000 0.212 237 L C 1.660 178.649 176.870 0.198 0.000 1.105 237 L CA 1.328 56.254 54.840 0.143 0.000 0.775 237 L CB -0.476 41.587 42.059 0.008 0.000 0.913 237 L HN 0.638 nan 8.230 nan 0.000 0.440 238 F N -0.963 119.021 119.950 0.057 0.000 2.171 238 F HA -0.288 4.237 4.527 -0.002 0.000 0.300 238 F C 2.289 178.112 175.800 0.039 0.000 1.090 238 F CA 1.442 59.468 58.000 0.042 0.000 1.293 238 F CB -0.559 38.476 39.000 0.059 0.000 1.013 238 F HN 0.170 nan 8.300 nan 0.000 0.486 239 F N 0.340 120.182 119.950 -0.180 0.000 2.102 239 F HA -0.236 4.290 4.527 -0.003 0.000 0.298 239 F C 2.721 178.308 175.800 -0.355 0.000 1.105 239 F CA 2.182 59.979 58.000 -0.338 0.000 1.239 239 F CB -0.662 38.130 39.000 -0.347 0.000 0.991 239 F HN 0.008 nan 8.300 nan 0.000 0.474 240 H N -0.592 118.511 119.070 0.054 0.000 2.395 240 H HA -0.071 4.483 4.556 -0.002 0.000 0.299 240 H C 2.177 177.469 175.328 -0.059 0.000 1.070 240 H CA 1.563 57.601 56.048 -0.018 0.000 1.356 240 H CB -0.557 29.194 29.762 -0.018 0.000 1.401 240 H HN 0.322 nan 8.280 nan 0.000 0.524 241 L N 0.695 121.905 121.223 -0.022 0.000 2.156 241 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 241 L C 2.247 178.908 176.870 -0.348 0.000 1.095 241 L CA 1.060 55.683 54.840 -0.363 0.000 0.770 241 L CB -0.365 41.403 42.059 -0.485 0.000 0.914 241 L HN -0.019 nan 8.230 nan 0.000 0.439 242 S N -0.534 114.913 115.700 -0.422 0.000 2.383 242 S HA -0.176 4.293 4.470 -0.003 0.000 0.227 242 S C 2.057 176.437 174.600 -0.367 0.000 1.026 242 S CA 1.303 59.226 58.200 -0.461 0.000 0.981 242 S CB -0.338 62.443 63.200 -0.697 0.000 0.818 242 S HN 0.469 nan 8.310 nan 0.000 0.472 243 R N 1.294 121.562 120.500 -0.386 0.000 2.066 243 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 243 R C 1.522 177.727 176.300 -0.158 0.000 1.131 243 R CA 1.420 57.341 56.100 -0.299 0.000 0.955 243 R CB -0.065 30.033 30.300 -0.338 0.000 0.851 243 R HN 0.407 nan 8.270 nan 0.000 0.432 244 E N -0.608 119.530 120.200 -0.104 0.000 2.472 244 E HA 0.045 4.393 4.350 -0.003 0.000 0.196 244 E C 0.324 176.875 176.600 -0.082 0.000 1.033 244 E CA -0.219 56.162 56.400 -0.031 0.000 0.886 244 E CB 0.554 30.322 29.700 0.114 0.000 0.944 244 E HN 0.207 nan 8.360 nan 0.000 0.492 245 R N -1.156 119.246 120.500 -0.164 0.000 1.680 245 R HA -0.181 4.158 4.340 -0.003 0.000 0.092 245 R C 0.231 176.398 176.300 -0.221 0.000 0.930 245 R CA 1.546 57.541 56.100 -0.175 0.000 1.943 245 R CB -1.758 28.473 30.300 -0.116 0.000 0.490 245 R HN 0.263 nan 8.270 nan 0.000 0.707 246 V N 0.835 120.636 119.914 -0.189 0.000 3.087 246 V HA 0.682 4.801 4.120 -0.003 0.000 0.306 246 V C -1.233 174.835 176.094 -0.044 0.000 1.187 246 V CA -0.888 61.289 62.300 -0.205 0.000 0.999 246 V CB 2.096 33.853 31.823 -0.109 0.000 1.049 246 V HN 0.090 nan 8.190 nan 0.000 0.431 247 F N 2.058 122.002 119.950 -0.009 0.000 2.440 247 F HA 0.675 5.200 4.527 -0.003 0.000 0.328 247 F C 1.059 176.859 175.800 -0.001 0.000 1.070 247 F CA -0.573 57.433 58.000 0.010 0.000 1.011 247 F CB 1.460 40.502 39.000 0.069 0.000 1.226 247 F HN 0.676 nan 8.300 nan 0.000 0.491 248 T N -2.279 112.395 114.554 0.201 0.000 2.813 248 T HA 0.143 4.492 4.350 -0.003 0.000 0.297 248 T C 0.903 175.671 174.700 0.114 0.000 1.036 248 T CA -0.467 61.689 62.100 0.094 0.000 1.044 248 T CB 0.624 69.508 68.868 0.027 0.000 0.993 248 T HN 0.648 nan 8.240 nan 0.000 0.535 249 E N 0.550 120.801 120.200 0.084 0.000 2.153 249 E HA -0.155 4.194 4.350 -0.003 0.000 0.194 249 E C 2.010 178.667 176.600 0.096 0.000 0.988 249 E CA 1.249 57.734 56.400 0.142 0.000 0.811 249 E CB -0.041 29.740 29.700 0.135 0.000 0.746 249 E HN 0.725 nan 8.360 nan 0.000 0.466 250 E N 0.650 120.847 120.200 -0.005 0.000 2.072 250 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 250 E C 1.977 178.542 176.600 -0.059 0.000 0.985 250 E CA 0.900 57.258 56.400 -0.069 0.000 0.801 250 E CB -0.098 29.544 29.700 -0.097 0.000 0.750 250 E HN 0.083 nan 8.360 nan 0.000 0.452 251 R N 0.266 120.721 120.500 -0.074 0.000 2.092 251 R HA -0.010 4.328 4.340 -0.003 0.000 0.231 251 R C 2.113 178.365 176.300 -0.080 0.000 1.119 251 R CA 1.238 57.216 56.100 -0.203 0.000 0.970 251 R CB -0.206 29.916 30.300 -0.297 0.000 0.864 251 R HN 0.207 nan 8.270 nan 0.000 0.440 252 A N 1.046 123.969 122.820 0.173 0.000 1.933 252 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 252 A C 2.161 179.950 177.584 0.342 0.000 1.175 252 A CA 1.478 53.722 52.037 0.346 0.000 0.628 252 A CB -0.549 18.650 19.000 0.332 0.000 0.814 252 A HN 0.423 nan 8.150 nan 0.000 0.444 253 R N -1.502 119.183 120.500 0.309 0.000 2.096 253 R HA -0.156 4.183 4.340 -0.003 0.000 0.235 253 R C 1.914 178.381 176.300 0.278 0.000 1.127 253 R CA 1.840 58.144 56.100 0.341 0.000 0.968 253 R CB -0.496 29.780 30.300 -0.040 0.000 0.861 253 R HN 0.497 nan 8.270 nan 0.000 0.440 254 F N 0.354 120.271 119.950 -0.054 0.000 2.051 254 F HA -0.242 4.283 4.527 -0.003 0.000 0.296 254 F C 1.473 177.215 175.800 -0.096 0.000 1.122 254 F CA 1.585 59.478 58.000 -0.178 0.000 1.201 254 F CB -0.530 38.220 39.000 -0.416 0.000 0.978 254 F HN -0.006 nan 8.300 nan 0.000 0.472 255 Y N 0.831 121.160 120.300 0.049 0.000 2.181 255 Y HA -0.022 4.526 4.550 -0.002 0.000 0.288 255 Y C 2.785 178.671 175.900 -0.024 0.000 1.146 255 Y CA 0.908 58.965 58.100 -0.070 0.000 1.164 255 Y CB -1.550 36.982 38.460 0.119 0.000 0.982 255 Y HN 0.171 nan 8.280 nan 0.000 0.515 256 G N -0.412 108.579 108.800 0.319 0.000 2.440 256 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.218 256 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.218 256 G C 1.964 177.055 174.900 0.318 0.000 1.154 256 G CA 1.221 46.556 45.100 0.391 0.000 0.767 256 G HN 0.483 nan 8.290 nan 0.000 0.552 257 A N 0.874 123.847 122.820 0.255 0.000 1.877 257 A HA -0.030 4.289 4.320 -0.003 0.000 0.216 257 A C 2.177 179.804 177.584 0.072 0.000 1.186 257 A CA 1.876 53.963 52.037 0.084 0.000 0.620 257 A CB -0.395 18.465 19.000 -0.234 0.000 0.822 257 A HN 0.453 nan 8.150 nan 0.000 0.443 258 E N -0.504 119.558 120.200 -0.230 0.000 2.150 258 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 258 E C 1.842 178.370 176.600 -0.120 0.000 0.985 258 E CA 1.074 57.190 56.400 -0.473 0.000 0.814 258 E CB -0.257 28.712 29.700 -1.218 0.000 0.752 258 E HN 0.727 nan 8.360 nan 0.000 0.466 259 I N 0.525 121.082 120.570 -0.022 0.000 2.286 259 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 259 I C 2.322 178.504 176.117 0.107 0.000 1.104 259 I CA 0.589 61.917 61.300 0.046 0.000 1.397 259 I CB -0.103 37.936 38.000 0.065 0.000 1.072 259 I HN -0.056 nan 8.210 nan 0.000 0.417 260 V N -0.055 119.969 119.914 0.185 0.000 2.407 260 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 260 V C 2.611 178.812 176.094 0.178 0.000 1.055 260 V CA 2.212 64.647 62.300 0.225 0.000 1.049 260 V CB -0.623 31.231 31.823 0.051 0.000 0.662 260 V HN 0.474 nan 8.190 nan 0.000 0.455 261 S N -0.117 115.741 115.700 0.264 0.000 2.368 261 S HA -0.182 4.286 4.470 -0.003 0.000 0.225 261 S C 2.135 176.846 174.600 0.185 0.000 1.030 261 S CA 1.653 60.052 58.200 0.332 0.000 0.999 261 S CB -0.305 63.237 63.200 0.571 0.000 0.844 261 S HN 0.614 nan 8.310 nan 0.000 0.459 262 A N 1.186 124.098 122.820 0.153 0.000 1.898 262 A HA 0.097 4.415 4.320 -0.003 0.000 0.216 262 A C 2.229 179.741 177.584 -0.120 0.000 1.181 262 A CA 1.325 53.287 52.037 -0.124 0.000 0.620 262 A CB -0.741 18.287 19.000 0.046 0.000 0.819 262 A HN 0.571 nan 8.150 nan 0.000 0.442 263 L N -0.927 120.228 121.223 -0.113 0.000 2.109 263 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 263 L C 2.638 179.346 176.870 -0.270 0.000 1.086 263 L CA 1.550 56.201 54.840 -0.315 0.000 0.760 263 L CB -0.401 41.281 42.059 -0.628 0.000 0.910 263 L HN 0.577 nan 8.230 nan 0.000 0.437 264 E N -0.273 119.918 120.200 -0.016 0.000 2.085 264 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 264 E C 2.171 178.813 176.600 0.070 0.000 0.994 264 E CA 1.546 57.987 56.400 0.069 0.000 0.801 264 E CB -0.154 29.594 29.700 0.079 0.000 0.743 264 E HN 0.442 nan 8.360 nan 0.000 0.453 265 Y N 1.207 121.448 120.300 -0.099 0.000 2.097 265 Y HA -0.225 4.323 4.550 -0.003 0.000 0.282 265 Y C 2.037 177.905 175.900 -0.054 0.000 1.152 265 Y CA 1.835 59.865 58.100 -0.116 0.000 1.136 265 Y CB -0.399 37.837 38.460 -0.375 0.000 0.975 265 Y HN 0.016 nan 8.280 nan 0.000 0.498 266 L N -0.767 120.414 121.223 -0.071 0.000 2.046 266 L HA -0.287 4.052 4.340 -0.003 0.000 0.208 266 L C 2.513 179.406 176.870 0.037 0.000 1.077 266 L CA 1.774 56.579 54.840 -0.059 0.000 0.747 266 L CB -0.787 41.331 42.059 0.097 0.000 0.896 266 L HN 0.412 nan 8.230 nan 0.000 0.432 267 H N -0.947 118.077 119.070 -0.078 0.000 2.389 267 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 267 H C 2.543 177.844 175.328 -0.046 0.000 1.081 267 H CA 1.251 57.279 56.048 -0.033 0.000 1.345 267 H CB 0.199 29.988 29.762 0.045 0.000 1.393 267 H HN 0.424 nan 8.280 nan 0.000 0.520 268 S N 0.945 116.678 115.700 0.055 0.000 2.447 268 S HA -0.066 4.402 4.470 -0.003 0.000 0.233 268 S C 1.736 176.279 174.600 -0.095 0.000 1.006 268 S CA 0.589 58.778 58.200 -0.018 0.000 0.957 268 S CB 0.002 63.187 63.200 -0.025 0.000 0.773 268 S HN 0.287 nan 8.310 nan 0.000 0.507 269 R N 1.197 121.590 120.500 -0.177 0.000 2.356 269 R HA 0.152 4.490 4.340 -0.003 0.000 0.234 269 R C -0.533 175.697 176.300 -0.116 0.000 0.929 269 R CA 0.371 56.354 56.100 -0.196 0.000 1.084 269 R CB -0.659 29.432 30.300 -0.348 0.000 1.105 269 R HN 0.342 nan 8.270 nan 0.000 0.515 270 D N 0.298 120.650 120.400 -0.080 0.000 2.772 270 D HA -0.124 4.515 4.640 -0.003 0.000 0.233 270 D C -0.674 175.583 176.300 -0.072 0.000 1.143 270 D CA 0.752 54.708 54.000 -0.074 0.000 0.700 270 D CB -1.457 39.306 40.800 -0.062 0.000 1.076 270 D HN 0.006 nan 8.370 nan 0.000 0.430 271 V N 0.472 120.353 119.914 -0.056 0.000 2.448 271 V HA 0.437 4.555 4.120 -0.003 0.000 0.295 271 V C 0.585 176.687 176.094 0.013 0.000 1.025 271 V CA -0.883 61.410 62.300 -0.011 0.000 0.859 271 V CB 2.369 34.201 31.823 0.016 0.000 0.988 271 V HN -0.048 nan 8.190 nan 0.000 0.431 272 V N 5.067 124.979 119.914 -0.003 0.000 2.370 272 V HA 0.212 4.330 4.120 -0.003 0.000 0.279 272 V C 0.511 176.681 176.094 0.127 0.000 1.029 272 V CA -0.277 62.032 62.300 0.013 0.000 0.870 272 V CB 1.065 32.857 31.823 -0.051 0.000 0.984 272 V HN 0.885 nan 8.190 nan 0.000 0.451 273 Y N 4.746 125.078 120.300 0.053 0.000 2.184 273 Y HA -0.017 4.531 4.550 -0.002 0.000 0.290 273 Y C 1.908 177.801 175.900 -0.013 0.000 1.129 273 Y CA 1.377 59.501 58.100 0.039 0.000 1.144 273 Y CB 0.045 38.513 38.460 0.014 0.000 0.995 273 Y HN 0.675 nan 8.280 nan 0.000 0.513 274 R N -0.345 120.095 120.500 -0.099 0.000 3.994 274 R HA -0.239 4.099 4.340 -0.003 0.000 0.403 274 R C -0.485 175.620 176.300 -0.325 0.000 1.126 274 R CA 1.139 57.138 56.100 -0.168 0.000 1.143 274 R CB -1.952 28.281 30.300 -0.112 0.000 1.695 274 R HN 0.389 nan 8.270 nan 0.000 0.555 275 D N 0.045 120.107 120.400 -0.564 0.000 2.914 275 D HA 0.167 4.806 4.640 -0.003 0.000 0.349 275 D C -0.244 175.926 176.300 -0.217 0.000 1.540 275 D CA -0.304 53.401 54.000 -0.491 0.000 0.778 275 D CB 0.360 40.772 40.800 -0.648 0.000 1.213 275 D HN 0.035 nan 8.370 nan 0.000 0.451 276 I N 2.566 123.167 120.570 0.051 0.000 2.742 276 I HA 0.050 4.218 4.170 -0.003 0.000 0.287 276 I C 0.731 176.666 176.117 -0.303 0.000 1.186 276 I CA 0.933 62.275 61.300 0.070 0.000 1.417 276 I CB -0.434 37.622 38.000 0.093 0.000 1.377 276 I HN 0.231 nan 8.210 nan 0.000 0.556 277 K N 4.695 124.882 120.400 -0.354 0.000 2.658 277 K HA 0.346 4.664 4.320 -0.003 0.000 0.293 277 K C -0.183 176.282 176.600 -0.225 0.000 1.026 277 K CA -0.913 54.969 56.287 -0.675 0.000 0.871 277 K CB 0.751 32.495 32.500 -1.260 0.000 1.524 277 K HN 0.153 nan 8.250 nan 0.000 0.400 278 L N 0.584 121.771 121.223 -0.060 0.000 2.131 278 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 278 L C 1.623 178.531 176.870 0.063 0.000 1.092 278 L CA 1.586 56.476 54.840 0.084 0.000 0.759 278 L CB -0.418 41.798 42.059 0.262 0.000 0.903 278 L HN 0.717 nan 8.230 nan 0.000 0.435 279 E N -0.264 119.898 120.200 -0.063 0.000 2.208 279 E HA -0.109 4.240 4.350 -0.003 0.000 0.193 279 E C 1.478 178.051 176.600 -0.045 0.000 0.988 279 E CA 0.569 56.934 56.400 -0.059 0.000 0.828 279 E CB -0.023 29.559 29.700 -0.197 0.000 0.763 279 E HN 0.351 nan 8.360 nan 0.000 0.478 280 N N -0.093 118.554 118.700 -0.088 0.000 2.336 280 N HA 0.082 4.820 4.740 -0.003 0.000 0.189 280 N C -0.556 174.914 175.510 -0.067 0.000 1.113 280 N CA 0.280 53.281 53.050 -0.081 0.000 0.858 280 N CB 0.453 38.893 38.487 -0.078 0.000 0.970 280 N HN 0.122 nan 8.380 nan 0.000 0.471 281 L N 1.206 122.404 121.223 -0.041 0.000 2.277 281 L HA 0.425 4.763 4.340 -0.003 0.000 0.284 281 L C 0.030 176.893 176.870 -0.012 0.000 1.028 281 L CA -0.122 54.694 54.840 -0.039 0.000 0.835 281 L CB 0.950 42.982 42.059 -0.046 0.000 1.215 281 L HN -0.174 nan 8.230 nan 0.000 0.425 282 M N 3.663 123.266 119.600 0.004 0.000 2.654 282 M HA 0.574 5.052 4.480 -0.003 0.000 0.310 282 M C -0.666 175.649 176.300 0.026 0.000 1.211 282 M CA -0.735 54.580 55.300 0.025 0.000 0.947 282 M CB 2.495 35.132 32.600 0.062 0.000 1.647 282 M HN 0.387 nan 8.290 nan 0.000 0.481 283 L N 1.381 122.618 121.223 0.024 0.000 2.346 283 L HA 0.354 4.692 4.340 -0.003 0.000 0.276 283 L C -0.307 176.590 176.870 0.045 0.000 1.006 283 L CA -0.987 53.882 54.840 0.049 0.000 0.817 283 L CB 1.679 43.756 42.059 0.029 0.000 1.272 283 L HN 0.687 nan 8.230 nan 0.000 0.421 284 D N 2.174 122.629 120.400 0.092 0.000 2.433 284 D HA 0.043 4.681 4.640 -0.003 0.000 0.255 284 D C 0.918 177.237 176.300 0.033 0.000 1.226 284 D CA -0.626 53.414 54.000 0.067 0.000 1.015 284 D CB 0.653 41.529 40.800 0.128 0.000 1.091 284 D HN 0.558 nan 8.370 nan 0.000 0.527 285 K N -0.493 119.918 120.400 0.019 0.000 2.211 285 K HA -0.193 4.126 4.320 -0.003 0.000 0.204 285 K C 0.273 176.866 176.600 -0.013 0.000 1.047 285 K CA 1.389 57.678 56.287 0.003 0.000 0.935 285 K CB -0.239 32.272 32.500 0.018 0.000 0.728 285 K HN 0.279 nan 8.250 nan 0.000 0.452 286 D N 0.215 120.635 120.400 0.035 0.000 2.348 286 D HA 0.046 4.684 4.640 -0.003 0.000 0.211 286 D C 1.012 177.248 176.300 -0.107 0.000 0.998 286 D CA 1.078 55.084 54.000 0.009 0.000 0.873 286 D CB 0.667 41.569 40.800 0.170 0.000 0.925 286 D HN 0.565 nan 8.370 nan 0.000 0.524 287 G N 0.931 109.700 108.800 -0.052 0.000 2.131 287 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.223 287 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.223 287 G C 0.141 175.089 174.900 0.081 0.000 0.990 287 G CA -0.369 44.707 45.100 -0.041 0.000 0.671 287 G HN 0.352 nan 8.290 nan 0.000 0.521 288 H N -0.125 119.096 119.070 0.251 0.000 2.505 288 H HA 0.397 4.951 4.556 -0.003 0.000 0.351 288 H C 1.005 176.447 175.328 0.190 0.000 1.151 288 H CA -0.361 55.861 56.048 0.289 0.000 1.339 288 H CB 1.066 31.027 29.762 0.332 0.000 1.483 288 H HN 0.048 nan 8.280 nan 0.000 0.558 289 I N 2.278 122.947 120.570 0.165 0.000 2.692 289 I HA -0.042 4.126 4.170 -0.003 0.000 0.284 289 I C 0.547 176.784 176.117 0.200 0.000 1.159 289 I CA 0.344 61.688 61.300 0.073 0.000 1.423 289 I CB 0.249 38.179 38.000 -0.115 0.000 1.380 289 I HN 0.252 nan 8.210 nan 0.000 0.580 290 K N 7.362 127.846 120.400 0.140 0.000 2.640 290 K HA 0.480 4.798 4.320 -0.003 0.000 0.245 290 K C -0.647 175.996 176.600 0.072 0.000 0.962 290 K CA -0.585 55.796 56.287 0.156 0.000 0.896 290 K CB 1.947 34.536 32.500 0.148 0.000 1.147 290 K HN 0.437 nan 8.250 nan 0.000 0.445 291 I N 2.862 123.462 120.570 0.050 0.000 2.556 291 I HA 0.063 4.231 4.170 -0.003 0.000 0.284 291 I C 1.034 177.057 176.117 -0.157 0.000 1.114 291 I CA 0.300 61.526 61.300 -0.123 0.000 1.418 291 I CB 0.778 38.607 38.000 -0.285 0.000 1.394 291 I HN 0.550 nan 8.210 nan 0.000 0.552 292 T N 0.886 115.283 114.554 -0.262 0.000 2.916 292 T HA 0.387 4.736 4.350 -0.003 0.000 0.292 292 T C -0.519 173.912 174.700 -0.448 0.000 1.064 292 T CA -0.781 61.159 62.100 -0.266 0.000 1.011 292 T CB 1.981 70.809 68.868 -0.065 0.000 1.152 292 T HN 0.673 nan 8.240 nan 0.000 0.510 293 D N 0.139 120.314 120.400 -0.376 0.000 4.465 293 D HA -0.153 4.486 4.640 -0.003 0.000 0.244 293 D C -0.983 175.082 176.300 -0.393 0.000 1.062 293 D CA 0.241 54.061 54.000 -0.299 0.000 1.227 293 D CB -1.002 39.664 40.800 -0.225 0.000 0.829 293 D HN 0.610 nan 8.370 nan 0.000 0.402 294 F N 0.613 120.548 119.950 -0.025 0.000 2.837 294 F HA 0.353 4.879 4.527 -0.003 0.000 0.298 294 F C 2.082 177.835 175.800 -0.079 0.000 1.161 294 F CA 0.055 58.066 58.000 0.019 0.000 1.353 294 F CB 0.789 39.821 39.000 0.054 0.000 0.951 294 F HN 0.334 nan 8.300 nan 0.000 0.508 295 G N 0.102 108.870 108.800 -0.053 0.000 2.421 295 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.217 295 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.217 295 G C 1.285 176.096 174.900 -0.149 0.000 1.143 295 G CA 0.408 45.471 45.100 -0.062 0.000 0.784 295 G HN 0.395 nan 8.290 nan 0.000 0.541 296 L N 0.818 121.878 121.223 -0.272 0.000 2.741 296 L HA 0.283 4.622 4.340 -0.003 0.000 0.237 296 L C 0.430 177.211 176.870 -0.148 0.000 1.178 296 L CA -0.908 53.741 54.840 -0.319 0.000 0.973 296 L CB 0.126 41.940 42.059 -0.408 0.000 1.255 296 L HN 0.062 nan 8.230 nan 0.000 0.498 297 C N 0.919 120.199 119.300 -0.034 0.000 2.689 297 C HA 0.192 4.650 4.460 -0.003 0.000 0.409 297 C C 0.799 175.833 174.990 0.074 0.000 1.293 297 C CA -0.095 58.956 59.018 0.055 0.000 2.136 297 C CB 0.439 28.278 27.740 0.166 0.000 2.719 297 C HN 0.245 nan 8.230 nan 0.000 0.644 298 K N 1.945 122.376 120.400 0.053 0.000 2.345 298 K HA 0.441 4.760 4.320 -0.003 0.000 0.255 298 K C -0.553 176.052 176.600 0.009 0.000 0.934 298 K CA -0.095 56.210 56.287 0.031 0.000 0.801 298 K CB 0.875 33.378 32.500 0.006 0.000 1.137 298 K HN 0.732 nan 8.250 nan 0.000 0.424 299 E N 1.066 121.267 120.200 0.000 0.000 2.239 299 E HA 0.475 4.823 4.350 -0.003 0.000 0.261 299 E C 0.115 176.696 176.600 -0.032 0.000 1.016 299 E CA -0.442 55.948 56.400 -0.017 0.000 0.882 299 E CB 1.160 30.852 29.700 -0.013 0.000 1.190 299 E HN 0.762 nan 8.360 nan 0.000 0.415 300 G N 1.124 109.901 108.800 -0.039 0.000 2.160 300 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.251 300 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.251 300 G C -0.032 174.837 174.900 -0.052 0.000 1.008 300 G CA -0.251 44.824 45.100 -0.042 0.000 0.724 300 G HN 0.289 nan 8.290 nan 0.000 0.514 301 I N 2.635 123.166 120.570 -0.064 0.000 2.313 301 I HA 0.306 4.474 4.170 -0.003 0.000 0.286 301 I C 1.253 177.321 176.117 -0.081 0.000 1.091 301 I CA -0.324 60.928 61.300 -0.080 0.000 1.216 301 I CB -0.195 37.744 38.000 -0.103 0.000 1.434 301 I HN 0.335 nan 8.210 nan 0.000 0.487 302 S N 3.927 119.592 115.700 -0.059 0.000 2.607 302 S HA 0.308 4.776 4.470 -0.003 0.000 0.272 302 S C -0.103 174.476 174.600 -0.036 0.000 1.166 302 S CA -0.798 57.376 58.200 -0.044 0.000 1.021 302 S CB 0.457 63.639 63.200 -0.031 0.000 1.113 302 S HN 0.474 nan 8.310 nan 0.000 0.531 303 D N 0.997 121.388 120.400 -0.015 0.000 2.455 303 D HA 0.418 5.056 4.640 -0.003 0.000 0.265 303 D C 1.269 177.566 176.300 -0.005 0.000 1.284 303 D CA 1.745 55.745 54.000 0.000 0.000 0.944 303 D CB -0.604 40.202 40.800 0.010 0.000 1.121 303 D HN 1.003 nan 8.370 nan 0.000 0.525 304 G N 1.611 110.409 108.800 -0.003 0.000 2.176 304 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.253 304 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.253 304 G C 0.569 175.455 174.900 -0.025 0.000 0.979 304 G CA -0.035 45.062 45.100 -0.004 0.000 0.641 304 G HN 0.858 nan 8.290 nan 0.000 0.530 305 A N 0.245 123.041 122.820 -0.040 0.000 2.407 305 A HA 0.737 5.055 4.320 -0.003 0.000 0.248 305 A C 0.873 178.406 177.584 -0.085 0.000 1.082 305 A CA 1.360 53.361 52.037 -0.060 0.000 0.785 305 A CB 0.356 19.318 19.000 -0.063 0.000 1.020 305 A HN 1.824 nan 8.150 nan 0.000 0.489 306 T N -0.657 113.830 114.554 -0.112 0.000 2.926 306 T HA 0.783 5.132 4.350 -0.003 0.000 0.289 306 T C -0.294 174.245 174.700 -0.269 0.000 1.054 306 T CA -0.729 61.262 62.100 -0.181 0.000 1.015 306 T CB 1.150 69.929 68.868 -0.149 0.000 1.167 306 T HN 0.541 nan 8.240 nan 0.000 0.526 307 M N 0.835 120.129 119.600 -0.510 0.000 2.591 307 M HA 0.553 5.032 4.480 -0.003 0.000 0.306 307 M C -0.418 175.478 176.300 -0.674 0.000 1.190 307 M CA -0.798 54.146 55.300 -0.593 0.000 0.889 307 M CB 2.792 34.970 32.600 -0.704 0.000 1.728 307 M HN 0.603 nan 8.290 nan 0.000 0.458 311 C N 2.690 121.779 119.300 -0.352 0.000 3.311 311 C HA 1.068 5.526 4.460 -0.003 0.000 0.325 311 C C 0.123 174.887 174.990 -0.376 0.000 1.352 311 C CA 0.111 58.908 59.018 -0.367 0.000 1.308 311 C CB 1.277 28.910 27.740 -0.179 0.000 1.619 311 C HN 1.940 nan 8.230 nan 0.000 0.469 312 G N 0.805 109.401 108.800 -0.340 0.000 2.233 312 G HA2 0.452 4.410 3.960 -0.003 0.000 0.162 312 G HA3 0.452 4.410 3.960 -0.003 0.000 0.162 312 G C -0.855 173.904 174.900 -0.235 0.000 1.327 312 G CA 0.196 45.129 45.100 -0.279 0.000 1.187 312 G HN 1.431 nan 8.290 nan 0.000 0.479 313 T N 2.602 117.075 114.554 -0.135 0.000 2.848 313 T HA 0.596 4.944 4.350 -0.003 0.000 0.285 313 T C -1.726 173.001 174.700 0.046 0.000 0.995 313 T CA -0.656 61.418 62.100 -0.043 0.000 0.970 313 T CB 2.667 71.542 68.868 0.011 0.000 0.976 313 T HN 0.225 nan 8.240 nan 0.000 0.441 314 P HA -0.163 nan 4.420 nan 0.000 0.217 314 P C 1.098 178.492 177.300 0.158 0.000 1.158 314 P CA 1.306 64.425 63.100 0.032 0.000 0.887 314 P CB 0.282 31.782 31.700 -0.333 0.000 0.792 315 E N -2.581 117.715 120.200 0.160 0.000 2.268 315 E HA -0.130 4.219 4.350 -0.003 0.000 0.195 315 E C 1.128 177.749 176.600 0.035 0.000 0.995 315 E CA 0.954 57.421 56.400 0.112 0.000 0.836 315 E CB -0.595 29.148 29.700 0.072 0.000 0.763 315 E HN 0.473 nan 8.360 nan 0.000 0.491 316 Y N -0.455 119.942 120.300 0.162 0.000 2.467 316 Y HA 0.258 4.807 4.550 -0.003 0.000 0.250 316 Y C 0.230 176.287 175.900 0.261 0.000 1.155 316 Y CA -0.412 57.820 58.100 0.219 0.000 1.249 316 Y CB 0.358 38.888 38.460 0.117 0.000 1.146 316 Y HN -0.121 nan 8.280 nan 0.000 0.524 317 L N 1.196 122.556 121.223 0.229 0.000 2.499 317 L HA 0.195 4.533 4.340 -0.003 0.000 0.273 317 L C 0.761 177.511 176.870 -0.202 0.000 1.195 317 L CA -0.487 54.343 54.840 -0.018 0.000 0.882 317 L CB 0.374 42.347 42.059 -0.143 0.000 1.133 317 L HN 0.135 nan 8.230 nan 0.000 0.483 318 A N 5.640 128.144 122.820 -0.526 0.000 2.407 318 A HA 0.325 4.644 4.320 -0.003 0.000 0.248 318 A C -1.528 175.546 177.584 -0.850 0.000 1.082 318 A CA -1.198 50.111 52.037 -1.213 0.000 0.785 318 A CB 0.167 18.691 19.000 -0.794 0.000 1.020 318 A HN 0.604 nan 8.150 nan 0.000 0.489 319 P HA -0.238 nan 4.420 nan 0.000 0.216 319 P C 1.357 178.431 177.300 -0.375 0.000 1.153 319 P CA 1.779 64.542 63.100 -0.562 0.000 0.858 319 P CB 0.101 31.490 31.700 -0.518 0.000 0.789 320 E N -0.194 119.800 120.200 -0.344 0.000 2.153 320 E HA -0.103 4.245 4.350 -0.003 0.000 0.194 320 E C 1.767 178.246 176.600 -0.201 0.000 0.988 320 E CA 1.276 57.555 56.400 -0.202 0.000 0.811 320 E CB -1.360 28.274 29.700 -0.109 0.000 0.746 320 E HN 0.113 nan 8.360 nan 0.000 0.466 321 V N 1.585 121.296 119.914 -0.338 0.000 2.626 321 V HA -0.160 3.959 4.120 -0.003 0.000 0.252 321 V C 2.413 178.396 176.094 -0.184 0.000 1.067 321 V CA 1.123 63.215 62.300 -0.346 0.000 1.081 321 V CB -0.523 30.977 31.823 -0.540 0.000 0.686 321 V HN 0.204 nan 8.190 nan 0.000 0.468 322 L N -0.466 120.603 121.223 -0.258 0.000 2.599 322 L HA 0.120 4.459 4.340 -0.003 0.000 0.230 322 L C 0.841 177.551 176.870 -0.267 0.000 1.141 322 L CA 0.474 55.130 54.840 -0.306 0.000 0.877 322 L CB -0.240 41.622 42.059 -0.328 0.000 1.009 322 L HN 0.410 nan 8.230 nan 0.000 0.447 323 E N -0.724 119.355 120.200 -0.202 0.000 2.243 323 E HA 0.221 4.569 4.350 -0.003 0.000 0.260 323 E C -0.733 175.788 176.600 -0.132 0.000 0.985 323 E CA -1.023 55.285 56.400 -0.153 0.000 0.858 323 E CB 1.130 30.763 29.700 -0.112 0.000 1.210 323 E HN -0.044 nan 8.360 nan 0.000 0.411 324 D N 1.078 121.413 120.400 -0.109 0.000 2.363 324 D HA 0.034 4.673 4.640 -0.003 0.000 0.240 324 D C 0.622 176.898 176.300 -0.039 0.000 1.236 324 D CA 0.314 54.263 54.000 -0.085 0.000 0.927 324 D CB 0.321 41.076 40.800 -0.075 0.000 1.150 324 D HN 0.366 nan 8.370 nan 0.000 0.458 325 N N -0.130 118.554 118.700 -0.026 0.000 3.558 325 N HA -0.183 4.556 4.740 -0.003 0.000 0.226 325 N C -1.109 174.417 175.510 0.026 0.000 0.886 325 N CA 1.044 54.089 53.050 -0.010 0.000 0.948 325 N CB -0.699 37.777 38.487 -0.017 0.000 0.896 325 N HN 0.586 nan 8.380 nan 0.000 0.604 326 D N -0.587 119.815 120.400 0.004 0.000 2.437 326 D HA 0.582 5.220 4.640 -0.003 0.000 0.259 326 D C -0.125 176.203 176.300 0.046 0.000 1.118 326 D CA -0.033 53.941 54.000 -0.043 0.000 1.017 326 D CB 0.541 41.272 40.800 -0.115 0.000 1.120 326 D HN 0.610 nan 8.370 nan 0.000 0.541 327 Y N -3.581 116.702 120.300 -0.029 0.000 2.597 327 Y HA 0.690 5.238 4.550 -0.003 0.000 0.340 327 Y C -0.086 175.800 175.900 -0.024 0.000 1.097 327 Y CA -1.388 56.694 58.100 -0.030 0.000 1.037 327 Y CB 1.098 39.533 38.460 -0.042 0.000 1.305 327 Y HN 0.549 nan 8.280 nan 0.000 0.463 328 G N 0.752 109.647 108.800 0.159 0.000 2.568 328 G HA2 0.392 4.350 3.960 -0.003 0.000 0.293 328 G HA3 0.392 4.350 3.960 -0.003 0.000 0.293 328 G C 0.133 175.111 174.900 0.131 0.000 1.347 328 G CA -1.017 44.129 45.100 0.077 0.000 1.039 328 G HN 0.964 nan 8.290 nan 0.000 0.523 329 R N -1.246 119.279 120.500 0.042 0.000 2.316 329 R HA 0.173 4.512 4.340 -0.003 0.000 0.202 329 R C 1.881 178.239 176.300 0.097 0.000 1.029 329 R CA 1.100 57.181 56.100 -0.031 0.000 1.018 329 R CB -0.260 29.872 30.300 -0.281 0.000 0.888 329 R HN 0.326 nan 8.270 nan 0.000 0.471 330 A N 1.931 124.879 122.820 0.213 0.000 2.121 330 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 330 A C 2.300 180.054 177.584 0.285 0.000 1.154 330 A CA 1.172 53.422 52.037 0.355 0.000 0.679 330 A CB -0.446 18.750 19.000 0.327 0.000 0.795 330 A HN 0.334 nan 8.150 nan 0.000 0.458 331 V N -2.044 117.977 119.914 0.179 0.000 2.568 331 V HA -0.237 3.881 4.120 -0.003 0.000 0.253 331 V C 1.605 177.797 176.094 0.164 0.000 1.072 331 V CA 2.414 64.795 62.300 0.135 0.000 1.084 331 V CB -0.796 31.029 31.823 0.004 0.000 0.676 331 V HN 0.393 nan 8.190 nan 0.000 0.469 332 D N -0.100 120.326 120.400 0.043 0.000 2.178 332 D HA -0.107 4.532 4.640 -0.003 0.000 0.202 332 D C 1.773 177.989 176.300 -0.139 0.000 0.974 332 D CA 1.699 55.636 54.000 -0.105 0.000 0.841 332 D CB -0.308 40.333 40.800 -0.266 0.000 0.953 332 D HN 0.768 nan 8.370 nan 0.000 0.478 333 W N 0.132 121.573 121.300 0.235 0.000 2.518 333 W HA 0.010 4.669 4.660 -0.002 0.000 0.273 333 W C 2.311 178.957 176.519 0.211 0.000 1.247 333 W CA -0.554 56.899 57.345 0.180 0.000 1.288 333 W CB -0.354 29.201 29.460 0.157 0.000 1.107 333 W HN 0.025 nan 8.180 nan 0.000 0.586 334 W N 1.608 123.072 121.300 0.272 0.000 2.355 334 W HA -0.138 4.521 4.660 -0.003 0.000 0.309 334 W C 1.916 178.549 176.519 0.191 0.000 1.206 334 W CA 2.323 59.787 57.345 0.198 0.000 1.284 334 W CB -0.979 28.564 29.460 0.138 0.000 1.145 334 W HN -0.029 nan 8.180 nan 0.000 0.502 335 G N 1.684 110.710 108.800 0.376 0.000 2.446 335 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 335 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 335 G C 1.410 176.430 174.900 0.200 0.000 1.168 335 G CA 1.248 46.526 45.100 0.296 0.000 0.771 335 G HN 0.298 nan 8.290 nan 0.000 0.551 336 L N 1.753 123.086 121.223 0.182 0.000 2.043 336 L HA 0.027 4.366 4.340 -0.003 0.000 0.212 336 L C 2.754 179.712 176.870 0.146 0.000 1.075 336 L CA 2.567 57.524 54.840 0.195 0.000 0.752 336 L CB -1.048 41.201 42.059 0.317 0.000 0.891 336 L HN 0.169 nan 8.230 nan 0.000 0.432 337 G N -1.258 107.587 108.800 0.074 0.000 2.418 337 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 337 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 337 G C 1.511 176.357 174.900 -0.089 0.000 1.158 337 G CA 1.077 46.146 45.100 -0.052 0.000 0.771 337 G HN 0.365 nan 8.290 nan 0.000 0.545 338 V N 1.156 120.987 119.914 -0.138 0.000 2.358 338 V HA -0.178 3.941 4.120 -0.003 0.000 0.246 338 V C 3.181 179.329 176.094 0.091 0.000 1.047 338 V CA 1.770 64.004 62.300 -0.109 0.000 1.035 338 V CB -0.340 31.407 31.823 -0.127 0.000 0.658 338 V HN 0.413 nan 8.190 nan 0.000 0.452 339 V N -2.632 117.408 119.914 0.209 0.000 2.427 339 V HA -0.217 3.902 4.120 -0.003 0.000 0.248 339 V C 2.340 178.528 176.094 0.155 0.000 1.051 339 V CA 1.745 64.180 62.300 0.225 0.000 1.048 339 V CB -0.771 31.182 31.823 0.216 0.000 0.666 339 V HN 0.356 nan 8.190 nan 0.000 0.456 340 M N -0.574 119.105 119.600 0.131 0.000 2.159 340 M HA -0.101 4.377 4.480 -0.003 0.000 0.263 340 M C 2.329 178.653 176.300 0.040 0.000 1.063 340 M CA 2.174 57.525 55.300 0.085 0.000 1.110 340 M CB -1.228 31.388 32.600 0.027 0.000 1.374 340 M HN 0.605 nan 8.290 nan 0.000 0.411 341 Y N 1.523 121.785 120.300 -0.062 0.000 2.181 341 Y HA -0.224 4.324 4.550 -0.003 0.000 0.288 341 Y C 2.223 178.077 175.900 -0.076 0.000 1.146 341 Y CA 1.959 60.011 58.100 -0.080 0.000 1.164 341 Y CB -0.168 38.205 38.460 -0.145 0.000 0.982 341 Y HN 0.333 nan 8.280 nan 0.000 0.515 342 E N -0.414 119.858 120.200 0.119 0.000 2.051 342 E HA -0.254 4.094 4.350 -0.003 0.000 0.192 342 E C 2.213 178.748 176.600 -0.109 0.000 0.991 342 E CA 1.700 58.112 56.400 0.020 0.000 0.799 342 E CB -0.249 29.484 29.700 0.054 0.000 0.748 342 E HN 0.546 nan 8.360 nan 0.000 0.449 343 M N -0.309 119.249 119.600 -0.070 0.000 2.159 343 M HA -0.155 4.324 4.480 -0.003 0.000 0.263 343 M C 2.229 178.476 176.300 -0.089 0.000 1.063 343 M CA 1.475 56.706 55.300 -0.115 0.000 1.110 343 M CB -0.086 32.631 32.600 0.195 0.000 1.374 343 M HN 0.168 nan 8.290 nan 0.000 0.411 344 M N -1.827 117.719 119.600 -0.089 0.000 2.466 344 M HA -0.033 4.445 4.480 -0.003 0.000 0.265 344 M C 1.583 177.765 176.300 -0.198 0.000 1.122 344 M CA 0.630 55.868 55.300 -0.103 0.000 1.157 344 M CB 0.290 32.824 32.600 -0.110 0.000 1.352 344 M HN 0.330 nan 8.290 nan 0.000 0.464 345 C N -0.028 119.071 119.300 -0.336 0.000 3.070 345 C HA 0.396 4.855 4.460 -0.003 0.000 0.280 345 C C 1.625 176.479 174.990 -0.226 0.000 1.264 345 C CA 0.019 58.811 59.018 -0.377 0.000 1.690 345 C CB -0.613 26.622 27.740 -0.842 0.000 2.049 345 C HN 0.812 nan 8.230 nan 0.000 0.636 346 G N 2.231 110.916 108.800 -0.193 0.000 2.179 346 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.257 346 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.257 346 G C -0.003 174.834 174.900 -0.104 0.000 1.010 346 G CA 0.736 45.742 45.100 -0.157 0.000 0.736 346 G HN 0.825 nan 8.290 nan 0.000 0.513 347 R N -2.019 118.451 120.500 -0.050 0.000 2.728 347 R HA 0.679 5.017 4.340 -0.003 0.000 0.274 347 R C -0.562 175.787 176.300 0.082 0.000 1.030 347 R CA -1.342 54.755 56.100 -0.004 0.000 0.876 347 R CB 0.632 30.934 30.300 0.005 0.000 1.259 347 R HN 0.140 nan 8.270 nan 0.000 0.468 348 L N 1.955 123.171 121.223 -0.012 0.000 2.456 348 L HA 0.218 4.557 4.340 -0.003 0.000 0.272 348 L C -1.211 175.522 176.870 -0.228 0.000 1.189 348 L CA -1.721 53.064 54.840 -0.093 0.000 0.846 348 L CB 0.843 42.841 42.059 -0.102 0.000 1.111 348 L HN 0.627 nan 8.230 nan 0.000 0.475 349 P HA -0.101 nan 4.420 nan 0.000 0.221 349 P C -0.353 176.230 177.300 -1.195 0.000 1.150 349 P CA 1.286 63.544 63.100 -1.404 0.000 0.800 349 P CB 0.169 30.688 31.700 -1.967 0.000 0.787 350 F N -1.244 118.604 119.950 -0.171 0.000 2.561 350 F HA 0.521 5.047 4.527 -0.003 0.000 0.313 350 F C -0.461 175.379 175.800 0.066 0.000 1.126 350 F CA -1.237 56.737 58.000 -0.045 0.000 0.918 350 F CB 1.418 40.408 39.000 -0.017 0.000 1.199 350 F HN -0.254 nan 8.300 nan 0.000 0.444 351 Y N 3.133 123.486 120.300 0.089 0.000 2.441 351 Y HA 0.555 5.103 4.550 -0.003 0.000 0.334 351 Y C -1.549 174.369 175.900 0.031 0.000 1.061 351 Y CA -0.984 57.142 58.100 0.043 0.000 1.032 351 Y CB 1.676 40.142 38.460 0.010 0.000 1.266 351 Y HN 0.716 nan 8.280 nan 0.000 0.441 352 N N 3.986 122.193 118.700 -0.821 0.000 2.446 352 N HA 0.090 4.828 4.740 -0.003 0.000 0.272 352 N C -0.128 174.864 175.510 -0.862 0.000 1.127 352 N CA -0.201 52.414 53.050 -0.725 0.000 0.896 352 N CB 2.182 40.483 38.487 -0.309 0.000 1.658 352 N HN 0.955 nan 8.380 nan 0.000 0.483 353 Q N 0.641 120.074 119.800 -0.612 0.000 2.230 353 Q HA -0.035 4.303 4.340 -0.003 0.000 0.202 353 Q C -0.265 175.555 176.000 -0.299 0.000 0.963 353 Q CA 1.048 56.640 55.803 -0.353 0.000 0.866 353 Q CB 0.050 28.706 28.738 -0.136 0.000 0.931 353 Q HN 0.395 nan 8.270 nan 0.000 0.452 354 D N 0.450 120.690 120.400 -0.266 0.000 2.338 354 D HA 0.031 4.670 4.640 -0.003 0.000 0.255 354 D C 0.109 176.260 176.300 -0.249 0.000 1.237 354 D CA 0.010 53.867 54.000 -0.238 0.000 0.883 354 D CB 0.545 41.246 40.800 -0.164 0.000 1.087 354 D HN 0.292 nan 8.370 nan 0.000 0.485 355 H N 2.213 121.062 119.070 -0.368 0.000 2.421 355 H HA -0.121 4.433 4.556 -0.003 0.000 0.298 355 H C 1.560 176.429 175.328 -0.765 0.000 1.087 355 H CA 0.916 56.533 56.048 -0.718 0.000 1.330 355 H CB 0.560 29.930 29.762 -0.653 0.000 1.388 355 H HN 0.578 nan 8.280 nan 0.000 0.526 356 E N 0.903 120.979 120.200 -0.207 0.000 2.070 356 E HA -0.215 4.134 4.350 -0.003 0.000 0.197 356 E C 2.170 178.710 176.600 -0.100 0.000 1.004 356 E CA 0.984 57.336 56.400 -0.081 0.000 0.805 356 E CB 0.223 29.901 29.700 -0.036 0.000 0.744 356 E HN 0.338 nan 8.360 nan 0.000 0.451 357 R N 0.132 120.550 120.500 -0.136 0.000 2.090 357 R HA -0.101 4.237 4.340 -0.003 0.000 0.228 357 R C 2.510 178.731 176.300 -0.133 0.000 1.110 357 R CA 0.573 56.605 56.100 -0.112 0.000 0.973 357 R CB -0.834 29.399 30.300 -0.112 0.000 0.869 357 R HN 0.268 nan 8.270 nan 0.000 0.440 358 L N 0.549 121.634 121.223 -0.230 0.000 1.989 358 L HA -0.109 4.229 4.340 -0.003 0.000 0.211 358 L C 2.057 178.869 176.870 -0.097 0.000 1.071 358 L CA 1.748 56.458 54.840 -0.217 0.000 0.749 358 L CB -0.711 41.140 42.059 -0.347 0.000 0.890 358 L HN 0.041 nan 8.230 nan 0.000 0.431 359 F N -0.372 119.541 119.950 -0.062 0.000 2.234 359 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 359 F C 2.570 178.290 175.800 -0.132 0.000 1.087 359 F CA 0.954 58.897 58.000 -0.096 0.000 1.340 359 F CB -0.266 38.700 39.000 -0.056 0.000 1.031 359 F HN 0.280 nan 8.300 nan 0.000 0.500 360 E N 1.154 121.386 120.200 0.054 0.000 2.106 360 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 360 E C 2.201 178.750 176.600 -0.086 0.000 0.984 360 E CA 0.820 57.209 56.400 -0.020 0.000 0.806 360 E CB -0.072 29.616 29.700 -0.020 0.000 0.750 360 E HN 0.425 nan 8.360 nan 0.000 0.458 361 L N 0.494 121.654 121.223 -0.105 0.000 2.017 361 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 361 L C 2.521 179.042 176.870 -0.581 0.000 1.073 361 L CA 0.978 55.713 54.840 -0.176 0.000 0.745 361 L CB -0.345 41.703 42.059 -0.018 0.000 0.894 361 L HN 0.221 nan 8.230 nan 0.000 0.432 362 I N -0.431 119.784 120.570 -0.593 0.000 2.208 362 I HA -0.330 3.839 4.170 -0.003 0.000 0.245 362 I C 2.381 178.206 176.117 -0.487 0.000 1.097 362 I CA 1.474 62.315 61.300 -0.766 0.000 1.363 362 I CB -0.185 37.660 38.000 -0.260 0.000 1.051 362 I HN 0.215 nan 8.210 nan 0.000 0.413 363 L N -0.749 120.303 121.223 -0.285 0.000 2.095 363 L HA -0.126 4.212 4.340 -0.003 0.000 0.204 363 L C 2.299 179.081 176.870 -0.146 0.000 1.080 363 L CA 0.946 55.668 54.840 -0.197 0.000 0.759 363 L CB -0.193 41.785 42.059 -0.135 0.000 0.914 363 L HN 0.255 nan 8.230 nan 0.000 0.439 364 M N -1.586 117.934 119.600 -0.133 0.000 2.567 364 M HA 0.147 4.626 4.480 -0.003 0.000 0.261 364 M C 0.612 176.891 176.300 -0.034 0.000 1.180 364 M CA 0.274 55.534 55.300 -0.067 0.000 1.143 364 M CB -0.568 32.004 32.600 -0.047 0.000 1.319 364 M HN -0.064 nan 8.290 nan 0.000 0.490 365 E N 2.297 122.466 120.200 -0.052 0.000 2.301 365 E HA 0.164 4.512 4.350 -0.003 0.000 0.275 365 E C -0.672 176.034 176.600 0.178 0.000 1.030 365 E CA 0.011 56.454 56.400 0.071 0.000 0.852 365 E CB 0.888 30.677 29.700 0.148 0.000 1.060 365 E HN 0.153 nan 8.360 nan 0.000 0.401 366 E N 4.234 124.515 120.200 0.136 0.000 2.229 366 E HA 0.198 4.546 4.350 -0.003 0.000 0.283 366 E C 0.037 176.668 176.600 0.052 0.000 1.030 366 E CA -0.587 55.876 56.400 0.105 0.000 0.836 366 E CB 0.463 30.192 29.700 0.047 0.000 1.068 366 E HN 0.599 nan 8.360 nan 0.000 0.401 367 I N 1.306 121.853 120.570 -0.037 0.000 2.836 367 I HA 0.252 4.420 4.170 -0.003 0.000 0.285 367 I C -0.119 175.728 176.117 -0.450 0.000 1.174 367 I CA -0.363 60.725 61.300 -0.353 0.000 1.405 367 I CB 0.592 38.264 38.000 -0.546 0.000 1.385 367 I HN 0.419 nan 8.210 nan 0.000 0.594 368 R N 3.442 123.652 120.500 -0.483 0.000 2.854 368 R HA 0.721 5.059 4.340 -0.003 0.000 0.271 368 R C -1.580 174.441 176.300 -0.464 0.000 0.996 368 R CA -0.637 55.229 56.100 -0.389 0.000 0.961 368 R CB 1.988 32.202 30.300 -0.142 0.000 1.182 368 R HN 0.487 nan 8.270 nan 0.000 0.479 369 F N 0.506 120.491 119.950 0.058 0.000 2.563 369 F HA 0.430 4.956 4.527 -0.003 0.000 0.316 369 F C -1.880 173.905 175.800 -0.025 0.000 1.076 369 F CA -2.780 55.223 58.000 0.005 0.000 0.921 369 F CB 0.931 39.927 39.000 -0.006 0.000 1.209 369 F HN 0.267 nan 8.300 nan 0.000 0.462 370 P HA 0.228 nan 4.420 nan 0.000 0.266 370 P C 0.655 177.996 177.300 0.068 0.000 1.195 370 P CA -0.190 62.944 63.100 0.057 0.000 0.768 370 P CB 0.776 32.476 31.700 -0.000 0.000 0.838 371 R N 0.829 121.356 120.500 0.046 0.000 2.117 371 R HA -0.122 4.216 4.340 -0.003 0.000 0.243 371 R C 1.736 178.047 176.300 0.018 0.000 1.143 371 R CA 2.082 58.205 56.100 0.039 0.000 0.968 371 R CB -0.922 29.394 30.300 0.026 0.000 0.863 371 R HN 0.668 nan 8.270 nan 0.000 0.444 372 T N -1.339 113.218 114.554 0.005 0.000 3.148 372 T HA 0.081 4.429 4.350 -0.003 0.000 0.253 372 T C 0.729 175.417 174.700 -0.019 0.000 1.134 372 T CA -0.250 61.846 62.100 -0.007 0.000 1.051 372 T CB -0.039 68.823 68.868 -0.009 0.000 0.959 372 T HN -0.064 nan 8.240 nan 0.000 0.525 373 L N 4.056 125.262 121.223 -0.028 0.000 2.490 373 L HA 0.277 4.615 4.340 -0.003 0.000 0.274 373 L C 0.740 177.569 176.870 -0.068 0.000 1.201 373 L CA -0.014 54.790 54.840 -0.060 0.000 0.869 373 L CB 0.464 42.463 42.059 -0.101 0.000 1.123 373 L HN 0.460 nan 8.230 nan 0.000 0.484 374 S N 4.515 120.184 115.700 -0.050 0.000 2.568 374 S HA 0.221 4.690 4.470 -0.003 0.000 0.282 374 S C -1.739 172.824 174.600 -0.061 0.000 1.338 374 S CA -0.696 57.484 58.200 -0.032 0.000 1.045 374 S CB 0.505 63.709 63.200 0.008 0.000 0.873 374 S HN 0.630 nan 8.310 nan 0.000 0.516 375 P HA -0.196 nan 4.420 nan 0.000 0.216 375 P C 1.714 178.999 177.300 -0.026 0.000 1.153 375 P CA 1.573 64.645 63.100 -0.047 0.000 0.858 375 P CB -0.071 31.616 31.700 -0.021 0.000 0.789 376 E N 0.118 120.340 120.200 0.038 0.000 2.106 376 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 376 E C 1.903 178.604 176.600 0.168 0.000 0.984 376 E CA 1.631 58.122 56.400 0.152 0.000 0.806 376 E CB -1.182 28.622 29.700 0.174 0.000 0.750 376 E HN 0.147 nan 8.360 nan 0.000 0.458 377 A N 1.950 124.814 122.820 0.074 0.000 1.898 377 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 377 A C 2.214 179.551 177.584 -0.413 0.000 1.181 377 A CA 1.615 53.523 52.037 -0.215 0.000 0.620 377 A CB -0.369 18.560 19.000 -0.118 0.000 0.819 377 A HN 0.196 nan 8.150 nan 0.000 0.442 378 K N -0.371 119.745 120.400 -0.474 0.000 2.057 378 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 378 K C 2.456 178.751 176.600 -0.509 0.000 1.049 378 K CA 1.467 57.208 56.287 -0.910 0.000 0.931 378 K CB -0.239 31.805 32.500 -0.760 0.000 0.714 378 K HN 0.461 nan 8.250 nan 0.000 0.440 379 S N 1.091 116.678 115.700 -0.188 0.000 2.368 379 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 379 S C 1.947 176.518 174.600 -0.048 0.000 1.030 379 S CA 0.899 59.111 58.200 0.020 0.000 0.999 379 S CB -0.171 63.145 63.200 0.194 0.000 0.844 379 S HN 0.240 nan 8.310 nan 0.000 0.459 380 L N 1.568 122.627 121.223 -0.274 0.000 1.994 380 L HA 0.081 4.419 4.340 -0.003 0.000 0.208 380 L C 2.213 178.893 176.870 -0.315 0.000 1.071 380 L CA 1.762 56.229 54.840 -0.620 0.000 0.745 380 L CB -0.652 40.962 42.059 -0.742 0.000 0.892 380 L HN 0.386 nan 8.230 nan 0.000 0.431 381 L N -0.618 120.461 121.223 -0.240 0.000 2.046 381 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 381 L C 2.689 179.624 176.870 0.108 0.000 1.077 381 L CA 1.171 55.994 54.840 -0.027 0.000 0.747 381 L CB -0.999 41.145 42.059 0.143 0.000 0.896 381 L HN 0.395 nan 8.230 nan 0.000 0.432 382 A N 0.335 123.257 122.820 0.171 0.000 1.933 382 A HA -0.125 4.194 4.320 -0.003 0.000 0.218 382 A C 2.393 180.054 177.584 0.128 0.000 1.175 382 A CA 1.777 53.953 52.037 0.231 0.000 0.628 382 A CB -1.158 17.990 19.000 0.246 0.000 0.814 382 A HN 0.451 nan 8.150 nan 0.000 0.444 383 G N -0.311 108.524 108.800 0.058 0.000 2.404 383 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.215 383 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.215 383 G C 1.545 176.488 174.900 0.071 0.000 1.174 383 G CA 0.936 46.070 45.100 0.057 0.000 0.780 383 G HN 0.420 nan 8.290 nan 0.000 0.537 384 L N -0.171 121.069 121.223 0.028 0.000 2.093 384 L HA 0.120 4.458 4.340 -0.003 0.000 0.208 384 L C 1.912 178.836 176.870 0.089 0.000 1.085 384 L CA 0.545 55.433 54.840 0.080 0.000 0.755 384 L CB -0.160 41.922 42.059 0.038 0.000 0.904 384 L HN 0.136 nan 8.230 nan 0.000 0.435 385 L N -0.300 120.916 121.223 -0.012 0.000 2.912 385 L HA 0.127 4.465 4.340 -0.003 0.000 0.240 385 L C 0.186 177.223 176.870 0.278 0.000 1.262 385 L CA -0.317 54.431 54.840 -0.154 0.000 1.058 385 L CB -0.135 41.687 42.059 -0.397 0.000 1.383 385 L HN -0.058 nan 8.230 nan 0.000 0.512 386 K N 1.002 121.594 120.400 0.320 0.000 2.379 386 K HA 0.059 4.378 4.320 -0.003 0.000 0.284 386 K C 1.082 177.922 176.600 0.400 0.000 1.044 386 K CA 0.217 56.688 56.287 0.306 0.000 0.974 386 K CB 0.712 33.338 32.500 0.210 0.000 0.962 386 K HN 0.035 nan 8.250 nan 0.000 0.474 387 K N 1.227 121.812 120.400 0.308 0.000 2.097 387 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 387 K C 0.185 176.811 176.600 0.044 0.000 1.050 387 K CA 0.885 57.262 56.287 0.150 0.000 0.938 387 K CB 0.038 32.582 32.500 0.073 0.000 0.718 387 K HN 0.578 nan 8.250 nan 0.000 0.442 388 D N 1.336 121.783 120.400 0.079 0.000 2.339 388 D HA 0.014 4.652 4.640 -0.003 0.000 0.256 388 D C -1.608 174.749 176.300 0.094 0.000 1.214 388 D CA -2.281 51.755 54.000 0.059 0.000 0.877 388 D CB 1.300 42.135 40.800 0.058 0.000 1.111 388 D HN -0.066 nan 8.370 nan 0.000 0.478 389 P HA -0.141 nan 4.420 nan 0.000 0.220 389 P C 0.866 178.238 177.300 0.120 0.000 1.148 389 P CA 0.990 64.163 63.100 0.123 0.000 0.803 389 P CB 0.419 32.180 31.700 0.101 0.000 0.782 390 K N -0.132 120.320 120.400 0.087 0.000 2.148 390 K HA -0.097 4.221 4.320 -0.003 0.000 0.204 390 K C 2.103 178.749 176.600 0.077 0.000 1.050 390 K CA 1.148 57.480 56.287 0.075 0.000 0.942 390 K CB -0.156 32.377 32.500 0.054 0.000 0.724 390 K HN 0.296 nan 8.250 nan 0.000 0.446 391 Q N 0.201 120.052 119.800 0.084 0.000 2.319 391 Q HA 0.062 4.400 4.340 -0.003 0.000 0.202 391 Q C 0.185 176.248 176.000 0.105 0.000 0.896 391 Q CA -0.188 55.666 55.803 0.085 0.000 0.942 391 Q CB 0.603 29.389 28.738 0.080 0.000 1.083 391 Q HN 0.134 nan 8.270 nan 0.000 0.510 392 R N 1.274 121.852 120.500 0.130 0.000 2.490 392 R HA 0.169 4.507 4.340 -0.003 0.000 0.278 392 R C -0.544 175.819 176.300 0.106 0.000 1.069 392 R CA -0.483 55.712 56.100 0.158 0.000 1.080 392 R CB 0.508 30.949 30.300 0.236 0.000 1.030 392 R HN 0.017 nan 8.270 nan 0.000 0.491 393 L N 4.477 125.746 121.223 0.077 0.000 2.477 393 L HA 0.163 4.502 4.340 -0.003 0.000 0.272 393 L C 0.996 177.778 176.870 -0.145 0.000 1.157 393 L CA 1.967 56.798 54.840 -0.015 0.000 0.889 393 L CB 0.817 42.861 42.059 -0.026 0.000 1.158 393 L HN 0.990 nan 8.230 nan 0.000 0.473 394 G N 2.866 111.507 108.800 -0.266 0.000 2.194 394 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.236 394 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.236 394 G C 0.834 175.685 174.900 -0.082 0.000 0.987 394 G CA 0.225 44.987 45.100 -0.563 0.000 0.635 394 G HN 1.170 nan 8.290 nan 0.000 0.520 395 G N 0.503 109.346 108.800 0.071 0.000 2.880 395 G HA2 0.490 4.449 3.960 -0.003 0.000 0.209 395 G HA3 0.490 4.449 3.960 -0.003 0.000 0.209 395 G C 1.025 175.992 174.900 0.111 0.000 1.157 395 G CA 1.165 46.366 45.100 0.168 0.000 0.779 395 G HN 1.186 nan 8.290 nan 0.000 0.539 396 G N 0.353 109.188 108.800 0.059 0.000 2.563 396 G HA2 0.421 4.380 3.960 -0.003 0.000 0.283 396 G HA3 0.421 4.380 3.960 -0.003 0.000 0.283 396 G C -1.019 173.913 174.900 0.052 0.000 1.309 396 G CA -0.667 44.461 45.100 0.045 0.000 1.022 396 G HN -0.030 nan 8.290 nan 0.000 0.501 397 P HA -0.068 nan 4.420 nan 0.000 0.218 397 P C 2.034 179.357 177.300 0.038 0.000 1.149 397 P CA 1.734 64.857 63.100 0.039 0.000 0.817 397 P CB 0.141 31.857 31.700 0.026 0.000 0.785 398 S N -2.353 113.358 115.700 0.018 0.000 2.562 398 S HA -0.023 4.445 4.470 -0.003 0.000 0.221 398 S C 0.950 175.549 174.600 -0.001 0.000 0.975 398 S CA 0.680 58.880 58.200 0.001 0.000 0.918 398 S CB -0.988 62.197 63.200 -0.025 0.000 0.772 398 S HN 0.116 nan 8.310 nan 0.000 0.531 399 D N 1.742 122.157 120.400 0.025 0.000 4.100 399 D HA -0.349 4.290 4.640 -0.003 0.000 0.138 399 D C 1.301 177.503 176.300 -0.162 0.000 0.819 399 D CA 2.133 56.189 54.000 0.093 0.000 1.117 399 D CB -1.558 39.409 40.800 0.278 0.000 0.537 399 D HN 0.555 nan 8.370 nan 0.000 0.539 400 A N -0.487 122.282 122.820 -0.084 0.000 2.070 400 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 400 A C 1.900 179.218 177.584 -0.442 0.000 1.159 400 A CA 2.145 53.950 52.037 -0.386 0.000 0.656 400 A CB -0.403 18.564 19.000 -0.054 0.000 0.800 400 A HN 0.380 nan 8.150 nan 0.000 0.453 401 K N 0.212 120.446 120.400 -0.276 0.000 2.044 401 K HA -0.205 4.113 4.320 -0.003 0.000 0.210 401 K C 1.760 178.213 176.600 -0.245 0.000 1.049 401 K CA 1.807 57.943 56.287 -0.251 0.000 0.927 401 K CB -0.440 31.978 32.500 -0.136 0.000 0.713 401 K HN 0.718 nan 8.250 nan 0.000 0.443 402 E N 0.478 120.545 120.200 -0.222 0.000 2.097 402 E HA -0.165 4.183 4.350 -0.003 0.000 0.196 402 E C 2.111 178.616 176.600 -0.159 0.000 1.000 402 E CA 1.438 57.742 56.400 -0.160 0.000 0.804 402 E CB -0.129 29.477 29.700 -0.156 0.000 0.740 402 E HN 0.042 nan 8.360 nan 0.000 0.454 403 V N 1.127 120.833 119.914 -0.348 0.000 2.358 403 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 403 V C 2.299 178.289 176.094 -0.173 0.000 1.047 403 V CA 1.621 63.748 62.300 -0.288 0.000 1.035 403 V CB -0.423 31.028 31.823 -0.620 0.000 0.658 403 V HN 0.280 nan 8.190 nan 0.000 0.452 404 M N -0.371 118.929 119.600 -0.499 0.000 2.213 404 M HA -0.170 4.308 4.480 -0.003 0.000 0.263 404 M C 1.887 178.159 176.300 -0.046 0.000 1.062 404 M CA 1.681 56.535 55.300 -0.743 0.000 1.105 404 M CB -0.364 31.368 32.600 -1.445 0.000 1.385 404 M HN 0.364 nan 8.290 nan 0.000 0.417 405 E N -1.014 119.180 120.200 -0.010 0.000 2.489 405 E HA -0.014 4.335 4.350 -0.003 0.000 0.193 405 E C 0.456 177.170 176.600 0.189 0.000 1.057 405 E CA -0.182 56.283 56.400 0.107 0.000 0.866 405 E CB 0.062 29.775 29.700 0.022 0.000 0.916 405 E HN 0.357 nan 8.360 nan 0.000 0.500 406 H N 1.667 120.857 119.070 0.200 0.000 2.815 406 H HA 0.023 4.578 4.556 -0.002 0.000 0.350 406 H C 1.367 176.845 175.328 0.250 0.000 1.080 406 H CA 0.436 56.612 56.048 0.214 0.000 1.433 406 H CB 0.749 30.657 29.762 0.243 0.000 1.432 406 H HN 0.136 nan 8.280 nan 0.000 0.592 407 R N 3.533 123.891 120.500 -0.237 0.000 2.200 407 R HA -0.188 4.151 4.340 -0.003 0.000 0.234 407 R C 1.710 178.077 176.300 0.112 0.000 1.127 407 R CA 1.519 57.583 56.100 -0.061 0.000 0.989 407 R CB -0.613 29.581 30.300 -0.178 0.000 0.869 407 R HN 0.500 nan 8.270 nan 0.000 0.459 408 F N 1.548 121.607 119.950 0.182 0.000 2.171 408 F HA -0.052 4.474 4.527 -0.003 0.000 0.300 408 F C 0.988 176.667 175.800 -0.201 0.000 1.090 408 F CA 1.214 59.179 58.000 -0.058 0.000 1.293 408 F CB -0.014 38.854 39.000 -0.220 0.000 1.013 408 F HN -0.092 nan 8.300 nan 0.000 0.486 409 F N -0.304 119.806 119.950 0.267 0.000 2.660 409 F HA 0.134 4.659 4.527 -0.003 0.000 0.297 409 F C 1.537 177.387 175.800 0.084 0.000 1.132 409 F CA -0.407 57.687 58.000 0.157 0.000 1.372 409 F CB -0.258 39.055 39.000 0.521 0.000 1.003 409 F HN -0.025 nan 8.300 nan 0.000 0.524 410 L N 0.909 122.212 121.223 0.133 0.000 2.043 410 L HA -0.254 4.085 4.340 -0.003 0.000 0.212 410 L C 2.462 179.347 176.870 0.026 0.000 1.075 410 L CA 2.321 57.208 54.840 0.079 0.000 0.752 410 L CB -0.846 41.219 42.059 0.009 0.000 0.891 410 L HN 0.219 nan 8.230 nan 0.000 0.432 411 S N -1.318 114.356 115.700 -0.043 0.000 2.561 411 S HA 0.112 4.580 4.470 -0.003 0.000 0.225 411 S C 0.788 175.327 174.600 -0.102 0.000 0.977 411 S CA -0.224 57.930 58.200 -0.076 0.000 0.926 411 S CB -0.656 62.475 63.200 -0.116 0.000 0.769 411 S HN 0.223 nan 8.310 nan 0.000 0.533 412 I N 3.447 123.937 120.570 -0.133 0.000 2.331 412 I HA 0.347 4.515 4.170 -0.003 0.000 0.292 412 I C -0.030 175.861 176.117 -0.377 0.000 0.998 412 I CA -0.671 60.417 61.300 -0.353 0.000 1.267 412 I CB 0.694 38.268 38.000 -0.710 0.000 1.386 412 I HN 0.174 nan 8.210 nan 0.000 0.476 413 N N 5.571 124.099 118.700 -0.286 0.000 2.414 413 N HA 0.092 4.830 4.740 -0.003 0.000 0.256 413 N C 0.335 175.729 175.510 -0.194 0.000 1.029 413 N CA -0.217 52.745 53.050 -0.147 0.000 0.948 413 N CB 0.694 39.152 38.487 -0.050 0.000 1.102 413 N HN 0.431 nan 8.380 nan 0.000 0.496 414 W N 1.746 123.062 121.300 0.027 0.000 2.678 414 W HA 0.088 4.746 4.660 -0.003 0.000 0.256 414 W C 1.862 178.402 176.519 0.036 0.000 1.280 414 W CA -0.012 57.347 57.345 0.024 0.000 1.345 414 W CB 0.286 29.750 29.460 0.006 0.000 1.118 414 W HN 0.586 nan 8.180 nan 0.000 0.629 415 Q N -0.026 119.895 119.800 0.203 0.000 2.172 415 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 415 Q C 1.293 177.337 176.000 0.074 0.000 0.964 415 Q CA 1.143 57.021 55.803 0.125 0.000 0.855 415 Q CB -0.240 28.553 28.738 0.091 0.000 0.918 415 Q HN 0.243 nan 8.270 nan 0.000 0.444 416 D N 0.220 120.647 120.400 0.045 0.000 2.183 416 D HA -0.090 4.549 4.640 -0.003 0.000 0.203 416 D C 1.987 178.311 176.300 0.041 0.000 0.969 416 D CA 0.625 54.638 54.000 0.022 0.000 0.842 416 D CB 0.045 40.842 40.800 -0.006 0.000 0.957 416 D HN 0.025 nan 8.370 nan 0.000 0.484 417 V N 0.920 120.862 119.914 0.047 0.000 2.233 417 V HA -0.202 3.917 4.120 -0.003 0.000 0.247 417 V C 2.576 178.806 176.094 0.226 0.000 1.050 417 V CA 1.440 63.807 62.300 0.111 0.000 1.010 417 V CB -0.643 31.240 31.823 0.100 0.000 0.637 417 V HN 0.093 nan 8.190 nan 0.000 0.444 418 V N -0.301 119.710 119.914 0.161 0.000 2.490 418 V HA -0.279 3.840 4.120 -0.003 0.000 0.250 418 V C 2.183 178.176 176.094 -0.168 0.000 1.061 418 V CA 2.100 64.379 62.300 -0.036 0.000 1.064 418 V CB -0.418 31.401 31.823 -0.007 0.000 0.670 418 V HN 0.682 nan 8.190 nan 0.000 0.461 419 Q N -0.527 119.236 119.800 -0.061 0.000 2.466 419 Q HA 0.069 4.408 4.340 -0.003 0.000 0.210 419 Q C 0.594 176.550 176.000 -0.074 0.000 0.961 419 Q CA 0.059 55.814 55.803 -0.079 0.000 0.953 419 Q CB 0.037 28.757 28.738 -0.031 0.000 1.011 419 Q HN 0.603 nan 8.270 nan 0.000 0.516 420 K N -0.310 120.058 120.400 -0.052 0.000 3.129 420 K HA -0.244 4.074 4.320 -0.003 0.000 0.273 420 K C 0.211 176.863 176.600 0.087 0.000 1.123 420 K CA 0.709 56.967 56.287 -0.048 0.000 0.800 420 K CB -0.772 31.578 32.500 -0.250 0.000 1.238 420 K HN 0.237 nan 8.250 nan 0.000 0.492 421 K N 0.297 120.753 120.400 0.093 0.000 2.379 421 K HA 0.148 4.467 4.320 -0.003 0.000 0.194 421 K C 0.665 177.331 176.600 0.111 0.000 1.031 421 K CA 0.124 56.461 56.287 0.082 0.000 1.037 421 K CB 0.257 32.779 32.500 0.037 0.000 0.824 421 K HN 0.175 nan 8.250 nan 0.000 0.516 422 L N 2.352 123.681 121.223 0.178 0.000 2.367 422 L HA 0.113 4.451 4.340 -0.003 0.000 0.275 422 L C 0.004 177.025 176.870 0.253 0.000 1.129 422 L CA -0.683 54.279 54.840 0.203 0.000 0.839 422 L CB 0.309 42.518 42.059 0.249 0.000 1.133 422 L HN 0.021 nan 8.230 nan 0.000 0.453 423 L N 7.165 128.420 121.223 0.053 0.000 2.361 423 L HA 0.325 4.663 4.340 -0.003 0.000 0.278 423 L C -2.121 174.493 176.870 -0.428 0.000 1.113 423 L CA -1.179 53.596 54.840 -0.108 0.000 0.849 423 L CB 0.356 42.337 42.059 -0.131 0.000 1.155 423 L HN 0.303 nan 8.230 nan 0.000 0.452 424 P HA 0.167 nan 4.420 nan 0.000 0.267 424 P C -2.118 174.693 177.300 -0.815 0.000 1.205 424 P CA -0.964 61.434 63.100 -1.169 0.000 0.765 424 P CB 0.118 31.370 31.700 -0.747 0.000 0.828 425 P HA -0.002 nan 4.420 nan 0.000 0.229 425 P C -0.210 176.912 177.300 -0.296 0.000 1.160 425 P CA 0.864 63.654 63.100 -0.517 0.000 0.777 425 P CB 0.242 31.619 31.700 -0.537 0.000 0.814 426 F N 0.636 120.304 119.950 -0.471 0.000 2.539 426 F HA 0.547 5.072 4.527 -0.003 0.000 0.318 426 F C -0.595 175.022 175.800 -0.306 0.000 1.135 426 F CA -1.376 56.420 58.000 -0.339 0.000 0.915 426 F CB 1.944 40.734 39.000 -0.349 0.000 1.176 426 F HN -0.437 nan 8.300 nan 0.000 0.440 427 K N 8.047 127.873 120.400 -0.956 0.000 2.367 427 K HA 0.498 4.817 4.320 -0.003 0.000 0.263 427 K C -2.729 173.245 176.600 -1.043 0.000 1.000 427 K CA -2.157 53.666 56.287 -0.773 0.000 0.891 427 K CB 1.349 33.596 32.500 -0.422 0.000 1.117 427 K HN 0.302 nan 8.250 nan 0.000 0.443 428 P HA -0.088 nan 4.420 nan 0.000 0.261 428 P C -0.824 176.448 177.300 -0.046 0.000 1.173 428 P CA 0.200 63.052 63.100 -0.413 0.000 0.760 428 P CB 0.506 32.115 31.700 -0.152 0.000 0.783 429 Q N 2.080 122.018 119.800 0.231 0.000 3.122 429 Q HA 0.149 4.487 4.340 -0.003 0.000 0.360 429 Q C 0.031 176.103 176.000 0.120 0.000 1.300 429 Q CA -0.327 55.549 55.803 0.122 0.000 0.982 429 Q CB -0.264 28.546 28.738 0.119 0.000 1.534 429 Q HN 0.317 nan 8.270 nan 0.000 0.474 430 V N -1.258 118.734 119.914 0.129 0.000 2.488 430 V HA 0.260 4.378 4.120 -0.003 0.000 0.277 430 V C 1.376 177.492 176.094 0.037 0.000 1.046 430 V CA -0.071 62.281 62.300 0.085 0.000 0.986 430 V CB 0.962 32.856 31.823 0.119 0.000 0.989 430 V HN 0.414 nan 8.190 nan 0.000 0.475 431 T N 1.252 115.817 114.554 0.018 0.000 2.976 431 T HA 0.170 4.518 4.350 -0.003 0.000 0.257 431 T C 0.898 175.600 174.700 0.003 0.000 1.051 431 T CA 0.725 62.830 62.100 0.007 0.000 1.141 431 T CB -0.139 68.730 68.868 0.001 0.000 0.881 431 T HN 1.196 nan 8.240 nan 0.000 0.461 432 S N -0.370 115.327 115.700 -0.005 0.000 2.811 432 S HA 0.536 5.004 4.470 -0.003 0.000 0.311 432 S C 0.386 174.947 174.600 -0.064 0.000 1.152 432 S CA -0.901 57.280 58.200 -0.032 0.000 0.864 432 S CB 1.772 64.947 63.200 -0.043 0.000 1.226 432 S HN 0.004 nan 8.310 nan 0.000 0.541 433 E N 0.015 120.104 120.200 -0.185 0.000 2.230 433 E HA 0.033 4.381 4.350 -0.003 0.000 0.192 433 E C 1.574 177.883 176.600 -0.484 0.000 0.987 433 E CA 0.635 56.817 56.400 -0.364 0.000 0.841 433 E CB -0.021 29.236 29.700 -0.737 0.000 0.783 433 E HN 0.434 nan 8.360 nan 0.000 0.481 434 V N 1.868 121.527 119.914 -0.424 0.000 3.646 434 V HA -0.040 4.079 4.120 -0.003 0.000 0.277 434 V C 0.026 176.070 176.094 -0.083 0.000 1.274 434 V CA 0.235 62.376 62.300 -0.264 0.000 1.164 434 V CB -0.212 31.522 31.823 -0.148 0.000 0.926 434 V HN -0.033 nan 8.190 nan 0.000 0.442 435 D N 0.906 121.291 120.400 -0.025 0.000 2.339 435 D HA 0.145 4.783 4.640 -0.003 0.000 0.256 435 D C 0.848 177.229 176.300 0.135 0.000 1.214 435 D CA 0.406 54.427 54.000 0.035 0.000 0.877 435 D CB 1.451 42.265 40.800 0.024 0.000 1.111 435 D HN 0.444 nan 8.370 nan 0.000 0.478 436 T N 0.564 115.194 114.554 0.126 0.000 3.355 436 T HA 0.139 4.488 4.350 -0.003 0.000 0.276 436 T C 1.394 176.197 174.700 0.171 0.000 1.003 436 T CA -0.658 61.605 62.100 0.272 0.000 0.943 436 T CB -0.096 68.888 68.868 0.193 0.000 1.158 436 T HN 0.469 nan 8.240 nan 0.000 0.513 437 R N 0.252 120.721 120.500 -0.050 0.000 2.152 437 R HA -0.068 4.271 4.340 -0.003 0.000 0.232 437 R C 0.585 176.639 176.300 -0.409 0.000 1.117 437 R CA 1.064 57.020 56.100 -0.239 0.000 0.981 437 R CB -0.895 29.153 30.300 -0.420 0.000 0.870 437 R HN 0.519 nan 8.270 nan 0.000 0.451 438 Y N 0.188 120.319 120.300 -0.281 0.000 2.537 438 Y HA 0.299 4.847 4.550 -0.003 0.000 0.303 438 Y C -0.326 174.584 175.900 -1.649 0.000 1.176 438 Y CA -0.788 56.703 58.100 -1.016 0.000 1.273 438 Y CB 0.139 38.222 38.460 -0.629 0.000 1.110 438 Y HN -0.099 nan 8.280 nan 0.000 0.518 439 F N -0.779 118.847 119.950 -0.540 0.000 2.577 439 F HA 0.320 4.846 4.527 -0.002 0.000 0.318 439 F C -0.053 175.752 175.800 0.008 0.000 1.065 439 F CA -1.675 56.179 58.000 -0.242 0.000 0.929 439 F CB 0.968 39.974 39.000 0.009 0.000 1.237 439 F HN -0.186 nan 8.300 nan 0.000 0.468 440 D N 1.558 122.222 120.400 0.440 0.000 2.424 440 D HA 0.028 4.667 4.640 -0.003 0.000 0.244 440 D C 0.644 177.096 176.300 0.253 0.000 1.134 440 D CA 0.349 54.579 54.000 0.383 0.000 0.881 440 D CB 0.824 41.818 40.800 0.323 0.000 1.191 440 D HN 0.447 nan 8.370 nan 0.000 0.445 441 D N 1.555 122.050 120.400 0.158 0.000 2.178 441 D HA -0.178 4.461 4.640 -0.003 0.000 0.201 441 D C 1.614 177.925 176.300 0.018 0.000 0.980 441 D CA 0.703 54.758 54.000 0.092 0.000 0.842 441 D CB 0.034 40.873 40.800 0.064 0.000 0.948 441 D HN 0.638 nan 8.370 nan 0.000 0.472 442 E N -0.428 119.718 120.200 -0.090 0.000 2.136 442 E HA -0.240 4.108 4.350 -0.003 0.000 0.202 442 E C 1.582 177.993 176.600 -0.314 0.000 1.019 442 E CA 1.328 57.551 56.400 -0.294 0.000 0.819 442 E CB -0.099 29.261 29.700 -0.567 0.000 0.739 442 E HN 0.352 nan 8.360 nan 0.000 0.458 443 F N -0.475 119.539 119.950 0.106 0.000 2.243 443 F HA -0.005 4.520 4.527 -0.003 0.000 0.287 443 F C 2.877 178.717 175.800 0.066 0.000 1.067 443 F CA 0.894 58.946 58.000 0.086 0.000 1.304 443 F CB -0.543 38.518 39.000 0.101 0.000 1.087 443 F HN 0.061 nan 8.300 nan 0.000 0.513 444 T N -1.415 113.295 114.554 0.260 0.000 3.007 444 T HA -0.034 4.315 4.350 -0.003 0.000 0.270 444 T C 1.812 176.576 174.700 0.106 0.000 1.107 444 T CA 0.895 63.089 62.100 0.157 0.000 1.118 444 T CB -0.456 68.501 68.868 0.149 0.000 0.889 444 T HN 0.207 nan 8.240 nan 0.000 0.506 445 A N 0.777 123.652 122.820 0.092 0.000 2.123 445 A HA 0.196 4.514 4.320 -0.003 0.000 0.214 445 A C 1.324 178.944 177.584 0.060 0.000 1.152 445 A CA -0.095 51.980 52.037 0.062 0.000 0.728 445 A CB -0.314 18.712 19.000 0.043 0.000 0.814 445 A HN 0.660 nan 8.150 nan 0.000 0.464 446 Q N 0.841 120.688 119.800 0.078 0.000 2.327 446 Q HA 0.325 4.664 4.340 -0.003 0.000 0.254 446 Q C -0.515 175.526 176.000 0.068 0.000 0.952 446 Q CA -0.277 55.570 55.803 0.074 0.000 0.884 446 Q CB 0.800 29.598 28.738 0.100 0.000 1.224 446 Q HN 0.317 nan 8.270 nan 0.000 0.422 447 S N 2.354 118.086 115.700 0.054 0.000 2.528 447 S HA 0.210 4.678 4.470 -0.003 0.000 0.277 447 S C 0.309 174.938 174.600 0.048 0.000 1.297 447 S CA -0.636 57.593 58.200 0.049 0.000 1.052 447 S CB 0.015 63.238 63.200 0.039 0.000 0.917 447 S HN 0.456 nan 8.310 nan 0.000 0.492 448 I N 2.155 122.756 120.570 0.051 0.000 2.598 448 I HA 0.434 4.603 4.170 -0.003 0.000 0.284 448 I C 0.422 176.549 176.117 0.017 0.000 1.140 448 I CA -0.122 61.204 61.300 0.043 0.000 1.420 448 I CB -0.072 37.970 38.000 0.070 0.000 1.387 448 I HN 0.527 nan 8.210 nan 0.000 0.553 449 T N 3.561 118.113 114.554 -0.003 0.000 2.883 449 T HA 0.709 5.057 4.350 -0.003 0.000 0.301 449 T C -0.247 174.425 174.700 -0.047 0.000 1.158 449 T CA -0.875 61.214 62.100 -0.018 0.000 1.007 449 T CB 1.704 70.572 68.868 -0.001 0.000 1.186 449 T HN 0.525 nan 8.240 nan 0.000 0.499 467 R N 0.941 121.475 120.500 0.058 0.000 3.782 467 R HA 0.207 4.546 4.340 -0.003 0.000 0.291 467 R C 0.493 176.853 176.300 0.099 0.000 1.539 467 R CA 0.566 56.712 56.100 0.077 0.000 1.345 467 R CB -0.821 29.507 30.300 0.046 0.000 1.408 467 R HN 0.457 nan 8.270 nan 0.000 0.654 468 T N -0.825 113.803 114.554 0.122 0.000 3.324 468 T HA 0.006 4.354 4.350 -0.003 0.000 0.250 468 T C -0.036 174.793 174.700 0.215 0.000 1.059 468 T CA -0.238 61.946 62.100 0.138 0.000 0.951 468 T CB -0.704 68.240 68.868 0.128 0.000 1.030 468 T HN 0.523 nan 8.240 nan 0.000 0.576 469 H N 0.156 119.294 119.070 0.113 0.000 2.732 469 H HA 0.306 4.859 4.556 -0.004 0.000 0.351 469 H C -0.819 174.627 175.328 0.196 0.000 1.090 469 H CA -0.073 56.063 56.048 0.147 0.000 1.431 469 H CB 0.176 29.993 29.762 0.091 0.000 1.447 469 H HN 0.237 nan 8.280 nan 0.000 0.582 470 F N 6.899 126.434 119.950 -0.692 0.000 2.334 470 F HA 0.257 4.781 4.527 -0.005 0.000 0.367 470 F C -1.817 173.641 175.800 -0.570 0.000 1.115 470 F CA -2.203 55.500 58.000 -0.494 0.000 1.116 470 F CB 1.133 39.856 39.000 -0.462 0.000 1.230 470 F HN 0.535 nan 8.300 nan 0.000 0.484 471 P HA -0.060 nan 4.420 nan 0.000 0.275 471 P C -0.495 176.905 177.300 0.166 0.000 1.227 471 P CA 0.060 63.250 63.100 0.150 0.000 0.781 471 P CB 1.195 32.993 31.700 0.164 0.000 0.906 472 Q N 0.845 120.777 119.800 0.220 0.000 2.464 472 Q HA -0.204 4.135 4.340 -0.003 0.000 0.304 472 Q C -1.078 175.066 176.000 0.240 0.000 1.401 472 Q CA 0.445 56.363 55.803 0.191 0.000 0.806 472 Q CB -1.585 27.232 28.738 0.132 0.000 1.134 472 Q HN 0.679 nan 8.270 nan 0.000 0.411 473 F N -0.500 119.510 119.950 0.101 0.000 2.496 473 F HA 0.210 4.737 4.527 -0.000 0.000 0.274 473 F C 0.445 176.308 175.800 0.105 0.000 0.924 473 F CA 0.064 58.111 58.000 0.080 0.000 1.147 473 F CB 0.428 39.439 39.000 0.019 0.000 0.969 473 F HN 0.039 nan 8.300 nan 0.000 0.749 474 D N 0.854 121.459 120.400 0.341 0.000 2.423 474 D HA 0.183 4.821 4.640 -0.003 0.000 0.238 474 D C -1.227 175.240 176.300 0.277 0.000 1.142 474 D CA 1.099 55.283 54.000 0.305 0.000 0.884 474 D CB 0.616 41.612 40.800 0.328 0.000 1.199 474 D HN 0.286 nan 8.370 nan 0.000 0.438 475 Y N -0.693 119.675 120.300 0.114 0.000 2.620 475 Y HA 0.347 4.896 4.550 -0.003 0.000 0.331 475 Y C -1.698 174.311 175.900 0.181 0.000 1.173 475 Y CA -0.560 57.600 58.100 0.101 0.000 1.076 475 Y CB 1.241 39.717 38.460 0.028 0.000 1.336 475 Y HN 0.296 nan 8.280 nan 0.000 0.459 476 S N 2.589 117.844 115.700 -0.741 0.000 2.538 476 S HA 0.668 5.136 4.470 -0.003 0.000 0.288 476 S C 0.229 174.243 174.600 -0.977 0.000 1.108 476 S CA -0.216 57.686 58.200 -0.497 0.000 0.971 476 S CB 1.757 64.908 63.200 -0.081 0.000 1.041 476 S HN 0.959 nan 8.310 nan 0.000 0.483 477 A N 2.051 124.574 122.820 -0.496 0.000 2.015 477 A HA -0.008 4.310 4.320 -0.003 0.000 0.219 477 A C 1.948 179.446 177.584 -0.144 0.000 1.163 477 A CA 1.603 53.517 52.037 -0.204 0.000 0.646 477 A CB -0.515 18.453 19.000 -0.054 0.000 0.806 477 A HN 0.632 nan 8.150 nan 0.000 0.448 478 S N -0.335 115.279 115.700 -0.144 0.000 2.395 478 S HA 0.041 4.509 4.470 -0.003 0.000 0.225 478 S C 1.702 176.262 174.600 -0.066 0.000 1.027 478 S CA 1.048 59.208 58.200 -0.067 0.000 0.965 478 S CB -0.344 62.840 63.200 -0.027 0.000 0.812 478 S HN 0.553 nan 8.310 nan 0.000 0.482 479 I N 0.363 120.869 120.570 -0.107 0.000 2.546 479 I HA -0.030 4.138 4.170 -0.003 0.000 0.255 479 I C 1.281 177.357 176.117 -0.069 0.000 1.163 479 I CA 0.929 62.181 61.300 -0.081 0.000 1.457 479 I CB 0.062 38.010 38.000 -0.086 0.000 1.092 479 I HN 0.041 nan 8.210 nan 0.000 0.434 480 R N 0.000 120.432 120.500 -0.113 0.000 2.786 480 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 480 R CA 0.000 56.115 56.100 0.024 0.000 0.921 480 R CB 0.000 30.385 30.300 0.141 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535