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 3e8d_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 QSIXXXXXXX XXXXXXXXXX XXTHFPQFDY 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 0.000 176.506 176.600 -0.157 0.000 0.988 146 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 146 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 147 V N 2.622 122.388 119.914 -0.247 0.000 2.567 147 V HA 0.532 4.653 4.120 0.002 0.000 0.289 147 V C 0.413 176.172 176.094 -0.559 0.000 1.049 147 V CA -0.143 61.852 62.300 -0.508 0.000 0.969 147 V CB 1.201 32.528 31.823 -0.826 0.000 0.995 147 V HN 0.969 nan 8.190 nan 0.000 0.471 148 T N 1.042 115.293 114.554 -0.504 0.000 2.831 148 T HA 0.509 4.860 4.350 0.002 0.000 0.287 148 T C 0.573 175.262 174.700 -0.018 0.000 1.070 148 T CA -0.747 61.236 62.100 -0.194 0.000 1.010 148 T CB 1.614 70.456 68.868 -0.043 0.000 1.264 148 T HN 0.309 nan 8.240 nan 0.000 0.532 149 M N 1.865 121.622 119.600 0.262 0.000 2.099 149 M HA 0.029 4.510 4.480 0.002 0.000 0.262 149 M C 1.597 178.172 176.300 0.458 0.000 1.067 149 M CA 1.813 57.378 55.300 0.441 0.000 1.124 149 M CB -0.677 32.104 32.600 0.300 0.000 1.353 149 M HN 0.816 nan 8.290 nan 0.000 0.410 150 N N -0.908 117.942 118.700 0.250 0.000 2.413 150 N HA -0.065 4.676 4.740 0.002 0.000 0.207 150 N C -0.081 175.470 175.510 0.068 0.000 1.206 150 N CA 0.456 53.630 53.050 0.206 0.000 0.832 150 N CB -0.826 37.732 38.487 0.119 0.000 1.037 150 N HN 0.364 nan 8.380 nan 0.000 0.467 151 D N -0.401 119.985 120.400 -0.023 0.000 2.355 151 D HA 0.065 4.706 4.640 0.002 0.000 0.218 151 D C -0.479 175.461 176.300 -0.600 0.000 1.004 151 D CA 0.459 54.229 54.000 -0.383 0.000 0.880 151 D CB 0.131 40.523 40.800 -0.680 0.000 0.911 151 D HN 0.281 nan 8.370 nan 0.000 0.528 152 F N 0.827 120.744 119.950 -0.055 0.000 2.546 152 F HA 0.276 4.804 4.527 0.001 0.000 0.320 152 F C 0.460 176.140 175.800 -0.200 0.000 1.076 152 F CA -1.246 56.641 58.000 -0.190 0.000 0.928 152 F CB 1.556 40.326 39.000 -0.383 0.000 1.189 152 F HN -0.385 nan 8.300 nan 0.000 0.465 153 D N 1.030 121.415 120.400 -0.024 0.000 2.210 153 D HA 0.177 4.818 4.640 0.002 0.000 0.249 153 D C -1.121 175.103 176.300 -0.128 0.000 1.062 153 D CA 0.003 54.017 54.000 0.024 0.000 0.891 153 D CB 1.265 42.087 40.800 0.036 0.000 1.186 153 D HN 0.333 nan 8.370 nan 0.000 0.432 154 Y N 1.272 121.635 120.300 0.104 0.000 2.356 154 Y HA 0.231 4.783 4.550 0.003 0.000 0.334 154 Y C 1.047 176.979 175.900 0.052 0.000 0.958 154 Y CA -0.483 57.663 58.100 0.076 0.000 1.196 154 Y CB 1.186 39.685 38.460 0.065 0.000 1.137 154 Y HN 0.206 nan 8.280 nan 0.000 0.485 155 L N 1.800 123.094 121.223 0.118 0.000 2.347 155 L HA 0.326 4.667 4.340 0.002 0.000 0.196 155 L C 0.194 177.088 176.870 0.040 0.000 1.072 155 L CA 0.538 55.420 54.840 0.069 0.000 0.817 155 L CB 0.295 42.378 42.059 0.040 0.000 1.029 155 L HN 0.332 nan 8.230 nan 0.000 0.478 156 K N 0.406 120.808 120.400 0.004 0.000 2.527 156 K HA 0.389 4.710 4.320 0.002 0.000 0.260 156 K C -1.680 174.910 176.600 -0.016 0.000 0.937 156 K CA -0.857 55.423 56.287 -0.010 0.000 0.826 156 K CB 3.080 35.546 32.500 -0.056 0.000 1.359 156 K HN -0.198 nan 8.250 nan 0.000 0.434 157 L N 3.749 124.987 121.223 0.024 0.000 2.361 157 L HA 0.180 4.521 4.340 0.002 0.000 0.278 157 L C 0.327 177.198 176.870 0.002 0.000 1.113 157 L CA 0.413 55.274 54.840 0.036 0.000 0.849 157 L CB 0.225 42.346 42.059 0.102 0.000 1.155 157 L HN 0.719 nan 8.230 nan 0.000 0.452 158 L N 4.501 125.665 121.223 -0.100 0.000 2.357 158 L HA 0.428 4.769 4.340 0.002 0.000 0.211 158 L C 0.949 177.708 176.870 -0.186 0.000 1.075 158 L CA 0.410 55.126 54.840 -0.208 0.000 0.830 158 L CB -0.139 41.692 42.059 -0.379 0.000 0.996 158 L HN 0.792 nan 8.230 nan 0.000 0.467 159 G N 0.068 108.677 108.800 -0.318 0.000 2.703 159 G HA2 0.473 4.434 3.960 0.002 0.000 0.294 159 G HA3 0.473 4.434 3.960 0.002 0.000 0.294 159 G C -1.911 172.729 174.900 -0.434 0.000 1.451 159 G CA -0.409 44.231 45.100 -0.767 0.000 0.869 159 G HN -0.151 nan 8.290 nan 0.000 0.516 160 K N 0.448 120.575 120.400 -0.455 0.000 2.513 160 K HA 0.742 5.063 4.320 0.002 0.000 0.251 160 K C -0.143 176.485 176.600 0.046 0.000 0.939 160 K CA -0.417 55.850 56.287 -0.033 0.000 0.793 160 K CB 2.037 34.638 32.500 0.169 0.000 1.241 160 K HN 1.016 nan 8.250 nan 0.000 0.431 161 G N 0.021 108.843 108.800 0.035 0.000 2.975 161 G HA2 0.250 4.211 3.960 0.002 0.000 0.291 161 G HA3 0.250 4.211 3.960 0.002 0.000 0.291 161 G C 0.491 175.419 174.900 0.047 0.000 1.334 161 G CA -0.183 44.949 45.100 0.053 0.000 0.843 161 G HN 0.572 nan 8.290 nan 0.000 0.548 162 T N -3.302 111.277 114.554 0.041 0.000 2.904 162 T HA 0.028 4.379 4.350 0.002 0.000 0.267 162 T C 2.320 177.035 174.700 0.025 0.000 1.059 162 T CA 2.356 64.477 62.100 0.035 0.000 1.137 162 T CB -0.689 68.201 68.868 0.036 0.000 0.879 162 T HN 0.943 nan 8.240 nan 0.000 0.467 163 F N 1.811 121.773 119.950 0.020 0.000 2.206 163 F HA 0.534 5.062 4.527 0.002 0.000 0.298 163 F C 1.787 177.596 175.800 0.014 0.000 1.090 163 F CA 0.489 58.499 58.000 0.018 0.000 1.323 163 F CB -0.958 38.052 39.000 0.016 0.000 1.028 163 F HN 0.789 nan 8.300 nan 0.000 0.492 164 G N -1.138 107.670 108.800 0.013 0.000 2.485 164 G HA2 0.464 4.425 3.960 0.002 0.000 0.182 164 G HA3 0.464 4.425 3.960 0.002 0.000 0.182 164 G C -1.075 173.830 174.900 0.008 0.000 1.172 164 G CA -0.062 45.044 45.100 0.009 0.000 0.996 164 G HN 0.875 nan 8.290 nan 0.000 0.496 165 K N -1.168 119.237 120.400 0.007 0.000 2.551 165 K HA 0.744 5.065 4.320 0.002 0.000 0.269 165 K C -1.790 174.813 176.600 0.005 0.000 0.949 165 K CA -0.872 55.414 56.287 -0.002 0.000 0.849 165 K CB 2.413 34.921 32.500 0.013 0.000 1.411 165 K HN 0.520 nan 8.250 nan 0.000 0.432 166 V N 2.495 122.398 119.914 -0.019 0.000 2.555 166 V HA 0.557 4.678 4.120 0.002 0.000 0.302 166 V C -0.521 175.570 176.094 -0.007 0.000 1.038 166 V CA -0.736 61.565 62.300 0.002 0.000 0.887 166 V CB 1.419 33.241 31.823 -0.002 0.000 0.991 166 V HN 0.679 nan 8.190 nan 0.000 0.434 167 I N 4.240 124.821 120.570 0.020 0.000 2.619 167 I HA 0.358 4.529 4.170 0.002 0.000 0.292 167 I C -0.884 175.210 176.117 -0.038 0.000 1.100 167 I CA -0.921 60.389 61.300 0.016 0.000 1.043 167 I CB 2.253 40.332 38.000 0.132 0.000 1.239 167 I HN 0.433 nan 8.210 nan 0.000 0.420 168 L N 8.217 129.364 121.223 -0.126 0.000 2.418 168 L HA 0.377 4.718 4.340 0.002 0.000 0.274 168 L C -0.264 176.545 176.870 -0.102 0.000 1.135 168 L CA 0.324 55.029 54.840 -0.226 0.000 0.870 168 L CB 0.654 42.470 42.059 -0.405 0.000 1.154 168 L HN 0.419 nan 8.230 nan 0.000 0.462 169 V N 3.120 122.996 119.914 -0.063 0.000 2.914 169 V HA 0.696 4.817 4.120 0.002 0.000 0.314 169 V C -0.473 175.663 176.094 0.071 0.000 1.084 169 V CA -1.089 61.173 62.300 -0.062 0.000 0.963 169 V CB 1.805 33.490 31.823 -0.231 0.000 1.025 169 V HN 0.861 nan 8.190 nan 0.000 0.432 170 R N 1.668 122.177 120.500 0.014 0.000 2.387 170 R HA 0.445 4.786 4.340 0.002 0.000 0.314 170 R C -0.184 176.123 176.300 0.011 0.000 0.958 170 R CA -0.411 55.599 56.100 -0.149 0.000 0.846 170 R CB 1.483 31.595 30.300 -0.314 0.000 1.147 170 R HN 1.016 nan 8.270 nan 0.000 0.447 171 E N 3.824 124.064 120.200 0.066 0.000 2.220 171 E HA -0.011 4.340 4.350 0.002 0.000 0.272 171 E C 0.090 176.591 176.600 -0.165 0.000 1.099 171 E CA 0.012 56.389 56.400 -0.039 0.000 0.907 171 E CB 0.825 30.618 29.700 0.155 0.000 1.022 171 E HN 0.568 nan 8.360 nan 0.000 0.428 172 K N 3.174 123.433 120.400 -0.236 0.000 2.063 172 K HA -0.220 4.101 4.320 0.002 0.000 0.208 172 K C 1.800 178.315 176.600 -0.142 0.000 1.048 172 K CA 1.489 57.675 56.287 -0.169 0.000 0.928 172 K CB -0.083 32.319 32.500 -0.163 0.000 0.713 172 K HN 0.570 nan 8.250 nan 0.000 0.442 173 A N 0.857 123.577 122.820 -0.166 0.000 2.015 173 A HA -0.125 4.196 4.320 0.002 0.000 0.219 173 A C 2.094 179.636 177.584 -0.070 0.000 1.163 173 A CA 2.020 53.987 52.037 -0.116 0.000 0.646 173 A CB -0.467 18.454 19.000 -0.131 0.000 0.806 173 A HN 0.492 nan 8.150 nan 0.000 0.448 174 T N -6.385 108.134 114.554 -0.057 0.000 2.959 174 T HA 0.424 4.776 4.350 0.002 0.000 0.254 174 T C 1.410 176.073 174.700 -0.061 0.000 1.003 174 T CA 1.077 63.159 62.100 -0.029 0.000 0.950 174 T CB 0.279 69.163 68.868 0.026 0.000 1.090 174 T HN 1.658 nan 8.240 nan 0.000 0.503 175 G N 2.013 110.745 108.800 -0.113 0.000 2.155 175 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 175 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 175 G C 0.135 174.836 174.900 -0.331 0.000 0.983 175 G CA 0.139 45.123 45.100 -0.193 0.000 0.676 175 G HN 0.698 nan 8.290 nan 0.000 0.528 176 R N -1.033 119.319 120.500 -0.248 0.000 2.532 176 R HA 0.585 4.926 4.340 0.002 0.000 0.272 176 R C -0.491 175.517 176.300 -0.487 0.000 1.032 176 R CA -0.545 55.377 56.100 -0.296 0.000 1.089 176 R CB 0.601 30.805 30.300 -0.161 0.000 1.098 176 R HN 0.235 nan 8.270 nan 0.000 0.526 177 Y N 0.917 121.041 120.300 -0.292 0.000 2.342 177 Y HA 0.357 4.908 4.550 0.002 0.000 0.334 177 Y C -0.404 175.227 175.900 -0.449 0.000 1.067 177 Y CA -0.253 57.701 58.100 -0.242 0.000 1.128 177 Y CB 1.113 39.481 38.460 -0.153 0.000 1.200 177 Y HN 0.428 nan 8.280 nan 0.000 0.464 178 Y N 0.029 120.443 120.300 0.189 0.000 2.644 178 Y HA 0.730 5.281 4.550 0.002 0.000 0.338 178 Y C -0.507 175.447 175.900 0.091 0.000 1.119 178 Y CA -1.697 56.506 58.100 0.173 0.000 1.060 178 Y CB 1.652 40.210 38.460 0.163 0.000 1.294 178 Y HN 0.578 nan 8.280 nan 0.000 0.472 179 A N 2.042 125.061 122.820 0.331 0.000 2.305 179 A HA 0.733 5.054 4.320 0.002 0.000 0.322 179 A C -0.968 176.700 177.584 0.141 0.000 1.187 179 A CA -0.607 51.548 52.037 0.197 0.000 0.825 179 A CB 0.759 19.924 19.000 0.276 0.000 1.164 179 A HN 0.760 nan 8.150 nan 0.000 0.498 180 M N 2.906 122.542 119.600 0.061 0.000 2.243 180 M HA 0.386 4.868 4.480 0.002 0.000 0.324 180 M C -0.605 175.743 176.300 0.080 0.000 1.031 180 M CA -0.419 54.904 55.300 0.037 0.000 0.949 180 M CB 1.263 33.821 32.600 -0.069 0.000 1.615 180 M HN 0.700 nan 8.290 nan 0.000 0.430 181 K N 6.255 126.735 120.400 0.135 0.000 2.240 181 K HA 0.511 4.832 4.320 0.002 0.000 0.271 181 K C -1.627 175.061 176.600 0.146 0.000 1.018 181 K CA -0.398 55.979 56.287 0.149 0.000 0.874 181 K CB 0.757 33.370 32.500 0.188 0.000 1.098 181 K HN 0.773 nan 8.250 nan 0.000 0.458 182 I N 7.025 127.637 120.570 0.070 0.000 2.405 182 I HA 0.228 4.399 4.170 0.002 0.000 0.280 182 I C -0.505 175.608 176.117 -0.006 0.000 1.027 182 I CA -0.659 60.643 61.300 0.002 0.000 1.161 182 I CB 0.987 38.980 38.000 -0.013 0.000 1.300 182 I HN 0.387 nan 8.210 nan 0.000 0.463 183 L N 5.812 127.026 121.223 -0.016 0.000 2.325 183 L HA 0.559 4.900 4.340 0.002 0.000 0.279 183 L C 0.306 177.105 176.870 -0.119 0.000 1.054 183 L CA -0.813 54.007 54.840 -0.032 0.000 0.804 183 L CB 0.969 43.041 42.059 0.022 0.000 1.200 183 L HN 0.496 nan 8.230 nan 0.000 0.436 184 R N 1.850 122.293 120.500 -0.095 0.000 2.221 184 R HA 0.193 4.534 4.340 0.002 0.000 0.327 184 R C 0.619 176.841 176.300 -0.131 0.000 1.033 184 R CA -0.527 55.500 56.100 -0.121 0.000 0.887 184 R CB 1.503 31.758 30.300 -0.074 0.000 1.057 184 R HN 0.566 nan 8.270 nan 0.000 0.455 185 K N 1.848 122.130 120.400 -0.197 0.000 2.103 185 K HA -0.258 4.063 4.320 0.002 0.000 0.207 185 K C 1.585 178.175 176.600 -0.017 0.000 1.048 185 K CA 1.622 57.808 56.287 -0.168 0.000 0.930 185 K CB 0.109 32.486 32.500 -0.204 0.000 0.716 185 K HN 0.569 nan 8.250 nan 0.000 0.444 186 E N 0.542 120.727 120.200 -0.025 0.000 2.070 186 E HA -0.204 4.147 4.350 0.002 0.000 0.197 186 E C 1.857 178.469 176.600 0.019 0.000 1.004 186 E CA 1.452 57.856 56.400 0.008 0.000 0.805 186 E CB 0.127 29.825 29.700 -0.003 0.000 0.744 186 E HN 0.041 nan 8.360 nan 0.000 0.451 187 V N 0.738 120.657 119.914 0.007 0.000 2.427 187 V HA -0.230 3.891 4.120 0.002 0.000 0.248 187 V C 2.216 178.333 176.094 0.039 0.000 1.051 187 V CA 1.489 63.800 62.300 0.020 0.000 1.048 187 V CB -0.344 31.486 31.823 0.011 0.000 0.666 187 V HN 0.330 nan 8.190 nan 0.000 0.456 188 I N -0.262 120.335 120.570 0.045 0.000 2.202 188 I HA -0.241 3.930 4.170 0.002 0.000 0.242 188 I C 2.293 178.476 176.117 0.110 0.000 1.091 188 I CA 1.823 63.176 61.300 0.088 0.000 1.368 188 I CB -0.311 37.754 38.000 0.108 0.000 1.058 188 I HN 0.223 nan 8.210 nan 0.000 0.410 189 I N 0.827 121.468 120.570 0.119 0.000 2.286 189 I HA -0.280 3.892 4.170 0.002 0.000 0.248 189 I C 2.820 178.969 176.117 0.054 0.000 1.115 189 I CA 1.228 62.581 61.300 0.088 0.000 1.392 189 I CB -0.490 37.562 38.000 0.088 0.000 1.065 189 I HN 0.188 nan 8.210 nan 0.000 0.418 190 A N 1.015 123.865 122.820 0.049 0.000 1.883 190 A HA -0.222 4.099 4.320 0.002 0.000 0.217 190 A C 2.193 179.802 177.584 0.042 0.000 1.186 190 A CA 1.687 53.747 52.037 0.039 0.000 0.624 190 A CB -0.433 18.588 19.000 0.034 0.000 0.822 190 A HN 0.351 nan 8.150 nan 0.000 0.444 191 K N -0.863 119.567 120.400 0.051 0.000 2.487 191 K HA 0.022 4.343 4.320 0.002 0.000 0.192 191 K C -0.153 176.487 176.600 0.066 0.000 1.027 191 K CA 0.468 56.789 56.287 0.057 0.000 1.054 191 K CB 0.144 32.680 32.500 0.059 0.000 0.824 191 K HN 0.389 nan 8.250 nan 0.000 0.510 192 D N 1.792 122.226 120.400 0.058 0.000 2.699 192 D HA -0.150 4.491 4.640 0.002 0.000 0.239 192 D C -0.471 175.870 176.300 0.068 0.000 1.136 192 D CA 0.628 54.656 54.000 0.046 0.000 0.668 192 D CB -0.686 40.133 40.800 0.031 0.000 1.060 192 D HN 0.199 nan 8.370 nan 0.000 0.429 193 E N -0.398 119.865 120.200 0.104 0.000 2.609 193 E HA 0.133 4.484 4.350 0.002 0.000 0.208 193 E C 1.772 178.466 176.600 0.157 0.000 1.013 193 E CA -0.174 56.327 56.400 0.168 0.000 1.093 193 E CB 0.512 30.322 29.700 0.183 0.000 1.129 193 E HN 0.241 nan 8.360 nan 0.000 0.450 194 V N 0.765 120.730 119.914 0.086 0.000 2.270 194 V HA -0.256 3.866 4.120 0.002 0.000 0.245 194 V C 2.413 178.546 176.094 0.065 0.000 1.043 194 V CA 2.163 64.514 62.300 0.085 0.000 1.014 194 V CB -0.582 31.166 31.823 -0.125 0.000 0.645 194 V HN 0.343 nan 8.190 nan 0.000 0.447 195 A N -0.647 122.147 122.820 -0.043 0.000 1.883 195 A HA -0.307 4.014 4.320 0.002 0.000 0.217 195 A C 1.979 179.564 177.584 0.001 0.000 1.186 195 A CA 2.422 54.416 52.037 -0.073 0.000 0.624 195 A CB -1.018 17.868 19.000 -0.190 0.000 0.822 195 A HN 0.738 nan 8.150 nan 0.000 0.444 196 H N -1.007 118.109 119.070 0.075 0.000 2.319 196 H HA -0.102 4.455 4.556 0.002 0.000 0.299 196 H C 2.353 177.763 175.328 0.137 0.000 1.092 196 H CA 1.811 57.907 56.048 0.079 0.000 1.302 196 H CB -0.155 29.637 29.762 0.050 0.000 1.373 196 H HN 0.472 nan 8.280 nan 0.000 0.497 197 T N -0.076 114.664 114.554 0.309 0.000 2.821 197 T HA -0.112 4.239 4.350 0.002 0.000 0.267 197 T C 2.233 177.220 174.700 0.478 0.000 1.046 197 T CA 1.152 63.474 62.100 0.370 0.000 1.139 197 T CB -0.231 68.840 68.868 0.339 0.000 0.871 197 T HN 0.099 nan 8.240 nan 0.000 0.454 198 V N 1.550 121.695 119.914 0.384 0.000 2.453 198 V HA -0.143 3.978 4.120 0.002 0.000 0.247 198 V C 2.763 179.015 176.094 0.263 0.000 1.048 198 V CA 1.748 64.283 62.300 0.391 0.000 1.049 198 V CB -1.185 30.793 31.823 0.258 0.000 0.672 198 V HN 0.494 nan 8.190 nan 0.000 0.457 199 T N -0.136 114.536 114.554 0.197 0.000 2.699 199 T HA -0.300 4.051 4.350 0.002 0.000 0.268 199 T C 1.853 176.640 174.700 0.145 0.000 1.036 199 T CA 2.051 64.236 62.100 0.143 0.000 1.147 199 T CB -0.255 68.697 68.868 0.140 0.000 0.862 199 T HN 0.678 nan 8.240 nan 0.000 0.446 200 E N 0.518 120.837 120.200 0.199 0.000 2.085 200 E HA -0.180 4.171 4.350 0.002 0.000 0.194 200 E C 2.394 179.065 176.600 0.118 0.000 0.994 200 E CA 1.482 57.981 56.400 0.165 0.000 0.801 200 E CB -0.228 29.554 29.700 0.137 0.000 0.743 200 E HN 0.403 nan 8.360 nan 0.000 0.453 201 S N -0.164 115.658 115.700 0.203 0.000 2.345 201 S HA -0.172 4.299 4.470 0.002 0.000 0.220 201 S C 2.107 176.638 174.600 -0.115 0.000 1.031 201 S CA 1.396 59.605 58.200 0.016 0.000 0.996 201 S CB -0.291 62.727 63.200 -0.302 0.000 0.882 201 S HN 0.302 nan 8.310 nan 0.000 0.445 202 R N 0.143 120.616 120.500 -0.046 0.000 2.091 202 R HA -0.062 4.279 4.340 0.002 0.000 0.238 202 R C 2.121 178.355 176.300 -0.110 0.000 1.136 202 R CA 1.760 57.816 56.100 -0.074 0.000 0.959 202 R CB -0.515 29.785 30.300 0.001 0.000 0.856 202 R HN 0.383 nan 8.270 nan 0.000 0.437 203 V N 1.060 120.926 119.914 -0.080 0.000 2.295 203 V HA -0.245 3.876 4.120 0.002 0.000 0.246 203 V C 2.276 178.238 176.094 -0.220 0.000 1.049 203 V CA 1.733 63.969 62.300 -0.107 0.000 1.024 203 V CB -0.379 31.419 31.823 -0.043 0.000 0.648 203 V HN 0.352 nan 8.190 nan 0.000 0.447 204 L N -0.500 120.544 121.223 -0.299 0.000 2.191 204 L HA -0.220 4.121 4.340 0.002 0.000 0.212 204 L C 2.609 179.260 176.870 -0.364 0.000 1.103 204 L CA 1.374 55.990 54.840 -0.372 0.000 0.769 204 L CB -0.588 41.273 42.059 -0.331 0.000 0.908 204 L HN 0.397 nan 8.230 nan 0.000 0.438 205 Q N -0.339 119.179 119.800 -0.469 0.000 2.291 205 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 205 Q C 1.366 177.168 176.000 -0.330 0.000 0.976 205 Q CA 1.018 56.374 55.803 -0.746 0.000 0.875 205 Q CB 0.057 28.354 28.738 -0.736 0.000 0.927 205 Q HN 0.566 nan 8.270 nan 0.000 0.450 206 N N -0.354 118.238 118.700 -0.180 0.000 2.297 206 N HA -0.004 4.737 4.740 0.002 0.000 0.208 206 N C 0.126 175.638 175.510 0.003 0.000 1.176 206 N CA 0.506 53.521 53.050 -0.059 0.000 0.882 206 N CB 0.737 39.199 38.487 -0.041 0.000 1.134 206 N HN 0.178 nan 8.380 nan 0.000 0.489 207 T N 0.050 114.599 114.554 -0.009 0.000 2.916 207 T HA 0.443 4.794 4.350 0.002 0.000 0.303 207 T C 0.118 174.874 174.700 0.093 0.000 1.025 207 T CA -0.210 61.969 62.100 0.131 0.000 1.142 207 T CB 1.471 70.394 68.868 0.091 0.000 0.947 207 T HN -0.062 nan 8.240 nan 0.000 0.544 208 R N 1.337 121.920 120.500 0.138 0.000 2.510 208 R HA 0.469 4.810 4.340 0.002 0.000 0.294 208 R C -1.398 174.740 176.300 -0.270 0.000 1.056 208 R CA -0.578 55.498 56.100 -0.040 0.000 0.918 208 R CB 0.892 31.182 30.300 -0.017 0.000 1.187 208 R HN 0.914 nan 8.270 nan 0.000 0.437 209 H N 4.315 123.150 119.070 -0.393 0.000 3.112 209 H HA 0.193 4.750 4.556 0.002 0.000 0.347 209 H C -2.216 172.879 175.328 -0.389 0.000 1.188 209 H CA -1.576 54.143 56.048 -0.549 0.000 1.240 209 H CB 2.475 31.773 29.762 -0.773 0.000 1.920 209 H HN 0.356 nan 8.280 nan 0.000 0.535 210 P HA -0.094 nan 4.420 nan 0.000 0.218 210 P C 0.657 177.721 177.300 -0.394 0.000 1.148 210 P CA 1.185 63.861 63.100 -0.707 0.000 0.822 210 P CB 0.061 31.036 31.700 -1.207 0.000 0.784 211 F N -0.971 119.093 119.950 0.191 0.000 2.647 211 F HA 0.316 4.844 4.527 0.002 0.000 0.300 211 F C 0.993 176.887 175.800 0.158 0.000 1.106 211 F CA -0.692 57.415 58.000 0.178 0.000 1.313 211 F CB -0.592 38.512 39.000 0.173 0.000 1.007 211 F HN -0.230 nan 8.300 nan 0.000 0.536 212 L N 0.038 121.424 121.223 0.271 0.000 2.329 212 L HA 0.442 4.784 4.340 0.002 0.000 0.279 212 L C 0.382 177.367 176.870 0.192 0.000 1.014 212 L CA -0.767 54.226 54.840 0.255 0.000 0.814 212 L CB 1.643 43.826 42.059 0.206 0.000 1.257 212 L HN -0.153 nan 8.230 nan 0.000 0.424 213 T N 2.391 117.095 114.554 0.251 0.000 2.867 213 T HA 0.246 4.597 4.350 0.002 0.000 0.297 213 T C 0.395 175.153 174.700 0.097 0.000 0.989 213 T CA -0.337 61.877 62.100 0.190 0.000 1.159 213 T CB 0.748 69.762 68.868 0.243 0.000 0.928 213 T HN 0.645 nan 8.240 nan 0.000 0.538 214 A N 3.705 126.577 122.820 0.086 0.000 2.366 214 A HA 0.536 4.857 4.320 0.002 0.000 0.272 214 A C -0.055 177.569 177.584 0.066 0.000 1.135 214 A CA -0.635 51.431 52.037 0.050 0.000 0.804 214 A CB 0.144 19.179 19.000 0.058 0.000 1.064 214 A HN 0.738 nan 8.150 nan 0.000 0.499 215 L N 2.407 123.653 121.223 0.038 0.000 2.260 215 L HA 0.456 4.797 4.340 0.002 0.000 0.289 215 L C 0.968 177.892 176.870 0.090 0.000 1.057 215 L CA -0.012 54.874 54.840 0.076 0.000 0.811 215 L CB 0.896 42.986 42.059 0.051 0.000 1.184 215 L HN 0.860 nan 8.230 nan 0.000 0.429 216 K N 4.414 124.788 120.400 -0.043 0.000 1.995 216 K HA 0.098 4.419 4.320 0.002 0.000 0.207 216 K C -0.604 175.770 176.600 -0.377 0.000 1.041 216 K CA 1.387 57.475 56.287 -0.333 0.000 0.942 216 K CB 0.030 32.108 32.500 -0.704 0.000 0.731 216 K HN 0.541 nan 8.250 nan 0.000 0.439 217 Y N -0.787 119.563 120.300 0.085 0.000 2.446 217 Y HA 0.656 5.207 4.550 0.003 0.000 0.345 217 Y C -0.723 175.294 175.900 0.196 0.000 0.984 217 Y CA -1.493 56.702 58.100 0.159 0.000 1.058 217 Y CB 2.173 40.771 38.460 0.230 0.000 1.220 217 Y HN 0.079 nan 8.280 nan 0.000 0.455 218 A N 3.832 126.853 122.820 0.334 0.000 2.330 218 A HA 0.893 5.215 4.320 0.002 0.000 0.313 218 A C -1.296 176.417 177.584 0.215 0.000 1.124 218 A CA -0.501 51.517 52.037 -0.031 0.000 0.774 218 A CB 0.376 19.091 19.000 -0.476 0.000 1.198 218 A HN 0.722 nan 8.150 nan 0.000 0.465 219 F N 0.141 120.142 119.950 0.084 0.000 2.831 219 F HA 0.808 5.335 4.527 0.001 0.000 0.318 219 F C -0.893 174.990 175.800 0.138 0.000 1.174 219 F CA -0.902 57.194 58.000 0.160 0.000 0.918 219 F CB 1.083 40.128 39.000 0.075 0.000 1.364 219 F HN 0.746 nan 8.300 nan 0.000 0.475 220 Q N 0.211 120.125 119.800 0.190 0.000 2.534 220 Q HA 0.683 5.024 4.340 0.002 0.000 0.290 220 Q C -1.640 174.417 176.000 0.096 0.000 0.991 220 Q CA -0.748 55.010 55.803 -0.076 0.000 0.783 220 Q CB 2.575 31.169 28.738 -0.241 0.000 1.470 220 Q HN 1.001 nan 8.270 nan 0.000 0.406 221 T N -3.158 111.378 114.554 -0.030 0.000 2.804 221 T HA 0.292 4.644 4.350 0.002 0.000 0.272 221 T C 1.133 175.827 174.700 -0.011 0.000 0.986 221 T CA 0.062 62.187 62.100 0.040 0.000 0.999 221 T CB 0.423 69.296 68.868 0.009 0.000 1.307 221 T HN 0.853 nan 8.240 nan 0.000 0.586 222 H N 0.608 119.687 119.070 0.015 0.000 2.489 222 H HA -0.025 4.533 4.556 0.003 0.000 0.293 222 H C 0.599 175.917 175.328 -0.017 0.000 1.066 222 H CA 1.870 57.927 56.048 0.015 0.000 1.305 222 H CB -0.220 29.556 29.762 0.023 0.000 1.386 222 H HN 0.783 nan 8.280 nan 0.000 0.551 223 D N -0.552 119.456 120.400 -0.653 0.000 2.510 223 D HA 0.139 4.780 4.640 0.002 0.000 0.234 223 D C 0.474 176.561 176.300 -0.356 0.000 1.178 223 D CA -0.318 53.397 54.000 -0.475 0.000 0.816 223 D CB 0.507 40.958 40.800 -0.583 0.000 1.143 223 D HN 0.194 nan 8.370 nan 0.000 0.526 224 R N 0.167 120.452 120.500 -0.358 0.000 2.807 224 R HA 0.688 5.029 4.340 0.002 0.000 0.276 224 R C -0.864 175.181 176.300 -0.425 0.000 0.979 224 R CA -0.831 55.074 56.100 -0.324 0.000 0.928 224 R CB 2.573 32.730 30.300 -0.239 0.000 1.191 224 R HN -0.073 nan 8.270 nan 0.000 0.471 225 L N 1.554 122.499 121.223 -0.463 0.000 2.313 225 L HA 0.533 4.874 4.340 0.002 0.000 0.283 225 L C -0.860 175.741 176.870 -0.448 0.000 1.013 225 L CA -0.829 53.655 54.840 -0.593 0.000 0.816 225 L CB 1.941 43.550 42.059 -0.750 0.000 1.236 225 L HN 0.600 nan 8.230 nan 0.000 0.419 226 C N 3.086 122.022 119.300 -0.607 0.000 2.369 226 C HA 0.593 5.054 4.460 0.002 0.000 0.322 226 C C -0.342 174.289 174.990 -0.599 0.000 1.258 226 C CA -0.831 57.798 59.018 -0.648 0.000 1.487 226 C CB 0.690 27.720 27.740 -1.183 0.000 2.165 226 C HN 0.455 nan 8.230 nan 0.000 0.483 227 F N 2.203 122.091 119.950 -0.104 0.000 2.436 227 F HA 0.575 5.103 4.527 0.002 0.000 0.340 227 F C 0.149 175.950 175.800 0.001 0.000 1.113 227 F CA -0.705 57.281 58.000 -0.023 0.000 1.022 227 F CB 1.313 40.321 39.000 0.013 0.000 1.128 227 F HN 0.192 nan 8.300 nan 0.000 0.466 228 V N 5.317 125.364 119.914 0.223 0.000 2.334 228 V HA 0.481 4.602 4.120 0.002 0.000 0.281 228 V C -0.242 175.911 176.094 0.099 0.000 1.016 228 V CA -0.471 61.906 62.300 0.128 0.000 0.832 228 V CB 0.852 32.766 31.823 0.152 0.000 0.999 228 V HN 0.709 nan 8.190 nan 0.000 0.439 229 M N 2.641 122.341 119.600 0.166 0.000 2.796 229 M HA 0.591 5.072 4.480 0.002 0.000 0.303 229 M C -0.164 176.350 176.300 0.356 0.000 1.240 229 M CA -0.913 54.507 55.300 0.200 0.000 0.831 229 M CB 0.811 33.524 32.600 0.188 0.000 1.750 229 M HN 0.591 nan 8.290 nan 0.000 0.484 230 E N 0.386 120.794 120.200 0.346 0.000 2.376 230 E HA 0.059 4.410 4.350 0.002 0.000 0.266 230 E C -1.283 175.523 176.600 0.343 0.000 1.009 230 E CA -0.438 56.190 56.400 0.380 0.000 0.902 230 E CB 0.190 30.046 29.700 0.260 0.000 0.972 230 E HN 0.575 nan 8.360 nan 0.000 0.439 231 Y N 3.042 123.461 120.300 0.198 0.000 2.605 231 Y HA 0.202 4.753 4.550 0.002 0.000 0.336 231 Y C -0.217 175.795 175.900 0.187 0.000 1.111 231 Y CA -0.949 57.254 58.100 0.172 0.000 1.422 231 Y CB 0.210 38.745 38.460 0.124 0.000 1.193 231 Y HN 0.642 nan 8.280 nan 0.000 0.526 232 A N 5.881 128.670 122.820 -0.052 0.000 2.671 232 A HA 0.182 4.503 4.320 0.002 0.000 0.306 232 A C 0.868 178.236 177.584 -0.358 0.000 1.473 232 A CA -0.467 51.506 52.037 -0.107 0.000 1.155 232 A CB -0.608 18.419 19.000 0.045 0.000 1.123 232 A HN 0.963 nan 8.150 nan 0.000 0.545 233 N N 2.336 120.767 118.700 -0.448 0.000 2.272 233 N HA -0.120 4.622 4.740 0.002 0.000 0.185 233 N C 1.761 177.296 175.510 0.042 0.000 1.014 233 N CA 1.719 54.556 53.050 -0.355 0.000 0.870 233 N CB -0.022 38.414 38.487 -0.085 0.000 0.975 233 N HN 0.676 nan 8.380 nan 0.000 0.433 234 G N -0.684 108.135 108.800 0.032 0.000 2.598 234 G HA2 0.275 4.236 3.960 0.002 0.000 0.215 234 G HA3 0.275 4.236 3.960 0.002 0.000 0.215 234 G C 0.820 175.717 174.900 -0.006 0.000 1.131 234 G CA 0.519 45.663 45.100 0.074 0.000 0.785 234 G HN 0.613 nan 8.290 nan 0.000 0.539 235 G N -0.199 108.451 108.800 -0.250 0.000 2.645 235 G HA2 -0.209 3.752 3.960 0.002 0.000 0.239 235 G HA3 -0.209 3.752 3.960 0.002 0.000 0.239 235 G C -0.367 174.368 174.900 -0.275 0.000 1.331 235 G CA -0.182 44.491 45.100 -0.712 0.000 0.890 235 G HN 0.514 nan 8.290 nan 0.000 0.572 236 E N -0.260 119.785 120.200 -0.258 0.000 2.301 236 E HA 0.433 4.784 4.350 0.002 0.000 0.275 236 E C 1.206 177.870 176.600 0.106 0.000 1.030 236 E CA -0.952 55.445 56.400 -0.004 0.000 0.852 236 E CB 1.305 31.070 29.700 0.108 0.000 1.060 236 E HN 0.329 nan 8.360 nan 0.000 0.401 237 L N 2.314 123.615 121.223 0.130 0.000 2.081 237 L HA -0.212 4.129 4.340 0.002 0.000 0.212 237 L C 1.802 178.804 176.870 0.220 0.000 1.080 237 L CA 1.504 56.451 54.840 0.177 0.000 0.754 237 L CB -0.739 41.356 42.059 0.059 0.000 0.893 237 L HN 0.669 nan 8.230 nan 0.000 0.433 238 F N -0.766 119.223 119.950 0.064 0.000 2.120 238 F HA -0.324 4.204 4.527 0.002 0.000 0.300 238 F C 2.379 178.200 175.800 0.035 0.000 1.095 238 F CA 1.466 59.496 58.000 0.049 0.000 1.249 238 F CB -0.679 38.358 39.000 0.062 0.000 0.995 238 F HN 0.151 nan 8.300 nan 0.000 0.480 239 F N 0.534 120.316 119.950 -0.281 0.000 2.075 239 F HA -0.230 4.298 4.527 0.002 0.000 0.297 239 F C 2.801 178.364 175.800 -0.396 0.000 1.113 239 F CA 2.304 60.042 58.000 -0.436 0.000 1.218 239 F CB -0.786 37.955 39.000 -0.432 0.000 0.984 239 F HN 0.020 nan 8.300 nan 0.000 0.472 240 H N -0.456 118.604 119.070 -0.017 0.000 2.326 240 H HA -0.119 4.438 4.556 0.002 0.000 0.301 240 H C 2.269 177.485 175.328 -0.188 0.000 1.081 240 H CA 1.749 57.746 56.048 -0.084 0.000 1.334 240 H CB -0.859 28.903 29.762 -0.000 0.000 1.385 240 H HN 0.312 nan 8.280 nan 0.000 0.504 241 L N 0.931 122.099 121.223 -0.092 0.000 2.083 241 L HA -0.132 4.209 4.340 0.002 0.000 0.209 241 L C 2.374 179.019 176.870 -0.375 0.000 1.083 241 L CA 1.191 55.770 54.840 -0.435 0.000 0.752 241 L CB -0.460 41.373 42.059 -0.375 0.000 0.899 241 L HN 0.031 nan 8.230 nan 0.000 0.433 242 S N -0.741 114.714 115.700 -0.409 0.000 2.368 242 S HA -0.201 4.270 4.470 0.002 0.000 0.225 242 S C 2.098 176.466 174.600 -0.387 0.000 1.030 242 S CA 1.415 59.348 58.200 -0.446 0.000 0.999 242 S CB -0.366 62.426 63.200 -0.680 0.000 0.844 242 S HN 0.453 nan 8.310 nan 0.000 0.459 243 R N 1.049 121.290 120.500 -0.432 0.000 2.093 243 R HA 0.024 4.365 4.340 0.002 0.000 0.224 243 R C 1.580 177.753 176.300 -0.211 0.000 1.101 243 R CA 1.180 57.072 56.100 -0.346 0.000 0.979 243 R CB -0.011 30.039 30.300 -0.416 0.000 0.877 243 R HN 0.432 nan 8.270 nan 0.000 0.441 244 E N -0.566 119.517 120.200 -0.195 0.000 2.447 244 E HA 0.032 4.383 4.350 0.002 0.000 0.195 244 E C 0.361 176.850 176.600 -0.185 0.000 1.028 244 E CA -0.184 56.133 56.400 -0.138 0.000 0.876 244 E CB 0.506 30.176 29.700 -0.050 0.000 0.885 244 E HN 0.174 nan 8.360 nan 0.000 0.500 245 R N -1.194 119.156 120.500 -0.249 0.000 2.198 245 R HA -0.174 4.167 4.340 0.002 0.000 0.155 245 R C 0.159 176.289 176.300 -0.284 0.000 0.877 245 R CA 1.504 57.466 56.100 -0.230 0.000 1.870 245 R CB -1.762 28.445 30.300 -0.155 0.000 0.812 245 R HN 0.270 nan 8.270 nan 0.000 0.662 246 V N 0.639 120.373 119.914 -0.300 0.000 3.048 246 V HA 0.670 4.791 4.120 0.002 0.000 0.303 246 V C -1.346 174.618 176.094 -0.218 0.000 1.214 246 V CA -0.893 61.231 62.300 -0.293 0.000 0.984 246 V CB 2.076 33.809 31.823 -0.149 0.000 1.054 246 V HN 0.078 nan 8.190 nan 0.000 0.430 247 F N 2.232 122.172 119.950 -0.016 0.000 2.440 247 F HA 0.700 5.228 4.527 0.002 0.000 0.328 247 F C 1.002 176.797 175.800 -0.009 0.000 1.070 247 F CA -0.426 57.573 58.000 -0.001 0.000 1.011 247 F CB 1.683 40.717 39.000 0.055 0.000 1.226 247 F HN 0.664 nan 8.300 nan 0.000 0.491 248 T N -2.174 112.501 114.554 0.202 0.000 2.898 248 T HA 0.161 4.512 4.350 0.002 0.000 0.301 248 T C 0.924 175.685 174.700 0.102 0.000 1.049 248 T CA -0.500 61.655 62.100 0.091 0.000 1.095 248 T CB 0.713 69.599 68.868 0.030 0.000 0.976 248 T HN 0.674 nan 8.240 nan 0.000 0.539 249 E N 1.040 121.290 120.200 0.083 0.000 2.130 249 E HA -0.223 4.128 4.350 0.002 0.000 0.196 249 E C 1.937 178.596 176.600 0.098 0.000 0.998 249 E CA 1.682 58.164 56.400 0.138 0.000 0.806 249 E CB -0.054 29.724 29.700 0.129 0.000 0.738 249 E HN 0.763 nan 8.360 nan 0.000 0.459 250 E N 0.454 120.653 120.200 -0.001 0.000 2.051 250 E HA -0.180 4.171 4.350 0.002 0.000 0.192 250 E C 1.992 178.557 176.600 -0.058 0.000 0.991 250 E CA 1.036 57.399 56.400 -0.062 0.000 0.799 250 E CB -0.141 29.505 29.700 -0.089 0.000 0.748 250 E HN 0.100 nan 8.360 nan 0.000 0.449 251 R N 0.311 120.757 120.500 -0.090 0.000 2.081 251 R HA -0.094 4.247 4.340 0.002 0.000 0.235 251 R C 2.139 178.333 176.300 -0.177 0.000 1.131 251 R CA 1.388 57.342 56.100 -0.244 0.000 0.960 251 R CB -0.260 29.858 30.300 -0.303 0.000 0.856 251 R HN 0.219 nan 8.270 nan 0.000 0.436 252 A N 1.131 124.003 122.820 0.087 0.000 1.877 252 A HA -0.215 4.106 4.320 0.002 0.000 0.216 252 A C 2.176 179.944 177.584 0.306 0.000 1.186 252 A CA 1.608 53.802 52.037 0.262 0.000 0.620 252 A CB -0.642 18.536 19.000 0.297 0.000 0.822 252 A HN 0.459 nan 8.150 nan 0.000 0.443 253 R N -1.509 119.181 120.500 0.315 0.000 2.117 253 R HA -0.194 4.147 4.340 0.002 0.000 0.243 253 R C 1.909 178.375 176.300 0.276 0.000 1.143 253 R CA 2.040 58.360 56.100 0.367 0.000 0.968 253 R CB -0.515 29.756 30.300 -0.048 0.000 0.863 253 R HN 0.518 nan 8.270 nan 0.000 0.444 254 F N 0.189 120.098 119.950 -0.068 0.000 2.084 254 F HA -0.183 4.345 4.527 0.002 0.000 0.296 254 F C 1.402 177.130 175.800 -0.119 0.000 1.111 254 F CA 1.386 59.273 58.000 -0.188 0.000 1.224 254 F CB -0.405 38.354 39.000 -0.401 0.000 0.991 254 F HN -0.024 nan 8.300 nan 0.000 0.471 255 Y N 0.816 121.106 120.300 -0.016 0.000 2.163 255 Y HA 0.015 4.567 4.550 0.002 0.000 0.288 255 Y C 2.802 178.649 175.900 -0.089 0.000 1.136 255 Y CA 0.848 58.864 58.100 -0.141 0.000 1.147 255 Y CB -1.532 36.940 38.460 0.019 0.000 0.987 255 Y HN 0.143 nan 8.280 nan 0.000 0.509 256 G N -0.188 108.774 108.800 0.270 0.000 2.476 256 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 256 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 256 G C 1.974 176.997 174.900 0.205 0.000 1.164 256 G CA 1.462 46.757 45.100 0.326 0.000 0.768 256 G HN 0.490 nan 8.290 nan 0.000 0.560 257 A N 0.711 123.598 122.820 0.111 0.000 1.940 257 A HA -0.043 4.278 4.320 0.002 0.000 0.219 257 A C 2.193 179.802 177.584 0.040 0.000 1.176 257 A CA 1.957 53.983 52.037 -0.018 0.000 0.631 257 A CB -0.370 18.439 19.000 -0.318 0.000 0.814 257 A HN 0.492 nan 8.150 nan 0.000 0.446 258 E N -0.538 119.509 120.200 -0.255 0.000 2.152 258 E HA -0.086 4.265 4.350 0.002 0.000 0.192 258 E C 1.821 178.346 176.600 -0.125 0.000 0.983 258 E CA 1.005 57.114 56.400 -0.485 0.000 0.818 258 E CB -0.230 28.695 29.700 -1.291 0.000 0.758 258 E HN 0.726 nan 8.360 nan 0.000 0.467 259 I N 0.611 121.151 120.570 -0.050 0.000 2.353 259 I HA -0.210 3.961 4.170 0.002 0.000 0.248 259 I C 2.286 178.453 176.117 0.082 0.000 1.119 259 I CA 0.589 61.901 61.300 0.020 0.000 1.417 259 I CB -0.106 37.919 38.000 0.041 0.000 1.078 259 I HN -0.045 nan 8.210 nan 0.000 0.421 260 V N -0.076 119.924 119.914 0.143 0.000 2.343 260 V HA -0.297 3.824 4.120 0.002 0.000 0.247 260 V C 2.620 178.787 176.094 0.122 0.000 1.051 260 V CA 2.176 64.576 62.300 0.165 0.000 1.036 260 V CB -0.633 31.175 31.823 -0.025 0.000 0.654 260 V HN 0.469 nan 8.190 nan 0.000 0.451 261 S N -0.027 115.797 115.700 0.208 0.000 2.359 261 S HA -0.239 4.232 4.470 0.002 0.000 0.224 261 S C 2.143 176.842 174.600 0.165 0.000 1.035 261 S CA 1.875 60.255 58.200 0.301 0.000 1.018 261 S CB -0.370 63.172 63.200 0.571 0.000 0.876 261 S HN 0.627 nan 8.310 nan 0.000 0.448 262 A N 1.213 124.079 122.820 0.077 0.000 1.902 262 A HA 0.078 4.399 4.320 0.002 0.000 0.217 262 A C 2.266 179.774 177.584 -0.126 0.000 1.181 262 A CA 1.392 53.287 52.037 -0.236 0.000 0.623 262 A CB -0.789 18.171 19.000 -0.068 0.000 0.818 262 A HN 0.576 nan 8.150 nan 0.000 0.443 263 L N -0.861 120.300 121.223 -0.104 0.000 2.093 263 L HA -0.183 4.158 4.340 0.002 0.000 0.208 263 L C 2.672 179.424 176.870 -0.197 0.000 1.085 263 L CA 1.685 56.370 54.840 -0.259 0.000 0.755 263 L CB -0.451 41.271 42.059 -0.562 0.000 0.904 263 L HN 0.607 nan 8.230 nan 0.000 0.435 264 E N -0.239 119.971 120.200 0.017 0.000 2.058 264 E HA -0.301 4.051 4.350 0.002 0.000 0.194 264 E C 2.190 178.854 176.600 0.107 0.000 0.997 264 E CA 1.565 58.015 56.400 0.085 0.000 0.801 264 E CB -0.186 29.559 29.700 0.074 0.000 0.746 264 E HN 0.434 nan 8.360 nan 0.000 0.450 265 Y N 1.240 121.521 120.300 -0.032 0.000 2.097 265 Y HA -0.229 4.322 4.550 0.002 0.000 0.282 265 Y C 2.032 177.941 175.900 0.015 0.000 1.152 265 Y CA 1.818 59.906 58.100 -0.020 0.000 1.136 265 Y CB -0.410 37.955 38.460 -0.158 0.000 0.975 265 Y HN 0.025 nan 8.280 nan 0.000 0.498 266 L N -0.747 120.461 121.223 -0.026 0.000 2.017 266 L HA -0.293 4.048 4.340 0.002 0.000 0.208 266 L C 2.555 179.448 176.870 0.038 0.000 1.073 266 L CA 1.816 56.639 54.840 -0.028 0.000 0.745 266 L CB -0.813 41.326 42.059 0.133 0.000 0.894 266 L HN 0.403 nan 8.230 nan 0.000 0.432 267 H N -0.976 118.052 119.070 -0.070 0.000 2.423 267 H HA -0.115 4.442 4.556 0.002 0.000 0.297 267 H C 2.518 177.824 175.328 -0.036 0.000 1.075 267 H CA 1.275 57.305 56.048 -0.030 0.000 1.342 267 H CB 0.194 29.980 29.762 0.039 0.000 1.395 267 H HN 0.439 nan 8.280 nan 0.000 0.530 268 S N 0.947 116.686 115.700 0.064 0.000 2.447 268 S HA -0.055 4.416 4.470 0.002 0.000 0.233 268 S C 1.746 176.298 174.600 -0.081 0.000 1.006 268 S CA 0.478 58.675 58.200 -0.005 0.000 0.957 268 S CB 0.004 63.198 63.200 -0.010 0.000 0.773 268 S HN 0.303 nan 8.310 nan 0.000 0.507 269 R N 1.271 121.675 120.500 -0.160 0.000 2.356 269 R HA 0.134 4.475 4.340 0.002 0.000 0.234 269 R C -0.595 175.642 176.300 -0.104 0.000 0.929 269 R CA 0.393 56.386 56.100 -0.177 0.000 1.084 269 R CB -0.574 29.538 30.300 -0.313 0.000 1.105 269 R HN 0.346 nan 8.270 nan 0.000 0.515 270 D N 0.448 120.803 120.400 -0.076 0.000 2.723 270 D HA -0.123 4.519 4.640 0.002 0.000 0.236 270 D C -0.783 175.467 176.300 -0.083 0.000 1.138 270 D CA 0.742 54.698 54.000 -0.074 0.000 0.676 270 D CB -1.409 39.357 40.800 -0.057 0.000 1.069 270 D HN 0.001 nan 8.370 nan 0.000 0.430 271 V N 0.393 120.254 119.914 -0.089 0.000 2.483 271 V HA 0.413 4.534 4.120 0.002 0.000 0.297 271 V C 0.437 176.476 176.094 -0.092 0.000 1.027 271 V CA -0.917 61.351 62.300 -0.053 0.000 0.855 271 V CB 2.439 34.266 31.823 0.007 0.000 0.995 271 V HN -0.011 nan 8.190 nan 0.000 0.424 272 V N 4.835 124.688 119.914 -0.101 0.000 2.394 272 V HA 0.239 4.360 4.120 0.002 0.000 0.282 272 V C 0.527 176.652 176.094 0.052 0.000 1.031 272 V CA -0.302 61.930 62.300 -0.113 0.000 0.881 272 V CB 1.131 32.873 31.823 -0.135 0.000 0.982 272 V HN 0.883 nan 8.190 nan 0.000 0.451 273 Y N 4.281 124.565 120.300 -0.025 0.000 2.243 273 Y HA 0.027 4.579 4.550 0.002 0.000 0.293 273 Y C 1.940 177.799 175.900 -0.068 0.000 1.124 273 Y CA 1.355 59.435 58.100 -0.034 0.000 1.159 273 Y CB 0.047 38.468 38.460 -0.065 0.000 1.008 273 Y HN 0.686 nan 8.280 nan 0.000 0.527 274 R N -0.423 120.018 120.500 -0.098 0.000 3.994 274 R HA -0.231 4.110 4.340 0.002 0.000 0.403 274 R C -0.574 175.552 176.300 -0.289 0.000 1.126 274 R CA 1.189 57.192 56.100 -0.161 0.000 1.143 274 R CB -1.821 28.402 30.300 -0.127 0.000 1.695 274 R HN 0.412 nan 8.270 nan 0.000 0.555 275 D N 0.097 120.214 120.400 -0.472 0.000 3.007 275 D HA 0.154 4.795 4.640 0.002 0.000 0.363 275 D C -0.364 175.818 176.300 -0.197 0.000 1.474 275 D CA -0.298 53.444 54.000 -0.430 0.000 0.767 275 D CB 0.306 40.756 40.800 -0.583 0.000 1.227 275 D HN 0.039 nan 8.370 nan 0.000 0.471 276 I N 2.622 123.221 120.570 0.049 0.000 2.664 276 I HA 0.079 4.251 4.170 0.002 0.000 0.284 276 I C 0.749 176.698 176.117 -0.281 0.000 1.154 276 I CA 0.785 62.122 61.300 0.062 0.000 1.402 276 I CB -0.361 37.690 38.000 0.086 0.000 1.395 276 I HN 0.230 nan 8.210 nan 0.000 0.545 277 K N 4.813 125.011 120.400 -0.337 0.000 2.615 277 K HA 0.425 4.746 4.320 0.002 0.000 0.291 277 K C -0.014 176.471 176.600 -0.193 0.000 1.017 277 K CA -0.930 54.983 56.287 -0.624 0.000 0.882 277 K CB 0.993 32.764 32.500 -1.214 0.000 1.522 277 K HN 0.132 nan 8.250 nan 0.000 0.412 278 L N 0.572 121.776 121.223 -0.032 0.000 2.131 278 L HA -0.159 4.182 4.340 0.002 0.000 0.210 278 L C 1.706 178.620 176.870 0.073 0.000 1.092 278 L CA 1.549 56.450 54.840 0.102 0.000 0.759 278 L CB -0.415 41.803 42.059 0.265 0.000 0.903 278 L HN 0.724 nan 8.230 nan 0.000 0.435 279 E N -0.078 120.087 120.200 -0.057 0.000 2.150 279 E HA -0.126 4.225 4.350 0.002 0.000 0.193 279 E C 1.415 177.995 176.600 -0.033 0.000 0.985 279 E CA 0.743 57.111 56.400 -0.054 0.000 0.814 279 E CB -0.037 29.552 29.700 -0.184 0.000 0.752 279 E HN 0.364 nan 8.360 nan 0.000 0.466 280 N N -0.098 118.559 118.700 -0.073 0.000 2.322 280 N HA 0.095 4.836 4.740 0.002 0.000 0.194 280 N C -0.646 174.834 175.510 -0.049 0.000 1.126 280 N CA 0.229 53.245 53.050 -0.057 0.000 0.845 280 N CB 0.513 38.967 38.487 -0.055 0.000 0.976 280 N HN 0.110 nan 8.380 nan 0.000 0.475 281 L N 1.073 122.277 121.223 -0.032 0.000 2.295 281 L HA 0.448 4.789 4.340 0.002 0.000 0.281 281 L C 0.006 176.866 176.870 -0.017 0.000 1.018 281 L CA -0.109 54.708 54.840 -0.038 0.000 0.841 281 L CB 1.123 43.154 42.059 -0.046 0.000 1.218 281 L HN -0.183 nan 8.230 nan 0.000 0.424 282 M N 3.354 122.953 119.600 -0.001 0.000 2.753 282 M HA 0.612 5.093 4.480 0.002 0.000 0.299 282 M C -0.842 175.466 176.300 0.013 0.000 1.219 282 M CA -0.766 54.541 55.300 0.012 0.000 0.900 282 M CB 2.382 35.009 32.600 0.045 0.000 1.628 282 M HN 0.354 nan 8.290 nan 0.000 0.502 283 L N 0.975 122.211 121.223 0.021 0.000 2.365 283 L HA 0.394 4.735 4.340 0.002 0.000 0.273 283 L C -0.719 176.189 176.870 0.063 0.000 1.000 283 L CA -1.022 53.847 54.840 0.049 0.000 0.819 283 L CB 1.817 43.892 42.059 0.028 0.000 1.284 283 L HN 0.681 nan 8.230 nan 0.000 0.418 284 D N 1.031 121.498 120.400 0.113 0.000 2.433 284 D HA 0.080 4.721 4.640 0.002 0.000 0.255 284 D C 0.910 177.253 176.300 0.072 0.000 1.226 284 D CA -0.694 53.365 54.000 0.098 0.000 1.015 284 D CB 0.686 41.579 40.800 0.155 0.000 1.091 284 D HN 0.567 nan 8.370 nan 0.000 0.527 285 K N -0.622 119.813 120.400 0.059 0.000 2.211 285 K HA -0.197 4.125 4.320 0.002 0.000 0.204 285 K C 0.560 177.174 176.600 0.025 0.000 1.047 285 K CA 1.465 57.779 56.287 0.045 0.000 0.935 285 K CB -0.194 32.337 32.500 0.052 0.000 0.728 285 K HN 0.275 nan 8.250 nan 0.000 0.452 286 D N -0.042 120.397 120.400 0.064 0.000 2.289 286 D HA 0.019 4.660 4.640 0.002 0.000 0.207 286 D C 1.127 177.381 176.300 -0.077 0.000 0.966 286 D CA 1.338 55.360 54.000 0.038 0.000 0.868 286 D CB 0.650 41.566 40.800 0.194 0.000 0.943 286 D HN 0.569 nan 8.370 nan 0.000 0.514 287 G N 0.622 109.408 108.800 -0.023 0.000 2.159 287 G HA2 -0.163 3.798 3.960 0.002 0.000 0.170 287 G HA3 -0.163 3.798 3.960 0.002 0.000 0.170 287 G C 0.091 175.039 174.900 0.080 0.000 1.007 287 G CA -0.518 44.563 45.100 -0.031 0.000 0.672 287 G HN 0.302 nan 8.290 nan 0.000 0.507 288 H N 0.179 119.401 119.070 0.254 0.000 2.505 288 H HA 0.387 4.944 4.556 0.002 0.000 0.351 288 H C 0.947 176.380 175.328 0.176 0.000 1.151 288 H CA -0.314 55.905 56.048 0.286 0.000 1.339 288 H CB 1.128 31.102 29.762 0.354 0.000 1.483 288 H HN 0.030 nan 8.280 nan 0.000 0.558 289 I N 2.327 122.987 120.570 0.149 0.000 2.710 289 I HA -0.080 4.091 4.170 0.002 0.000 0.286 289 I C 0.610 176.841 176.117 0.190 0.000 1.181 289 I CA 0.503 61.830 61.300 0.044 0.000 1.430 289 I CB 0.102 38.018 38.000 -0.140 0.000 1.367 289 I HN 0.276 nan 8.210 nan 0.000 0.577 290 K N 7.453 127.933 120.400 0.133 0.000 2.656 290 K HA 0.463 4.784 4.320 0.002 0.000 0.241 290 K C -0.556 176.100 176.600 0.093 0.000 0.967 290 K CA -0.568 55.819 56.287 0.165 0.000 0.946 290 K CB 1.706 34.303 32.500 0.162 0.000 1.164 290 K HN 0.436 nan 8.250 nan 0.000 0.459 291 I N 2.481 123.093 120.570 0.070 0.000 2.648 291 I HA 0.043 4.214 4.170 0.002 0.000 0.284 291 I C 0.495 176.591 176.117 -0.034 0.000 1.153 291 I CA 0.689 61.934 61.300 -0.091 0.000 1.426 291 I CB 0.490 38.307 38.000 -0.305 0.000 1.381 291 I HN 0.405 nan 8.210 nan 0.000 0.571 292 T N 2.913 117.386 114.554 -0.134 0.000 2.901 292 T HA 0.317 4.668 4.350 0.002 0.000 0.293 292 T C -0.763 173.828 174.700 -0.181 0.000 1.084 292 T CA -0.620 61.460 62.100 -0.033 0.000 1.008 292 T CB 1.654 70.547 68.868 0.043 0.000 1.170 292 T HN 0.700 nan 8.240 nan 0.000 0.509 293 D N 0.113 120.473 120.400 -0.066 0.000 4.621 293 D HA -0.165 4.476 4.640 0.002 0.000 0.241 293 D C -0.932 175.241 176.300 -0.213 0.000 1.065 293 D CA 0.261 54.196 54.000 -0.108 0.000 1.247 293 D CB -1.002 39.717 40.800 -0.136 0.000 0.793 293 D HN 0.545 nan 8.370 nan 0.000 0.391 294 F N 1.012 120.945 119.950 -0.027 0.000 2.750 294 F HA 0.403 4.931 4.527 0.001 0.000 0.297 294 F C 2.106 177.865 175.800 -0.069 0.000 1.138 294 F CA 0.055 58.067 58.000 0.021 0.000 1.346 294 F CB 0.920 39.964 39.000 0.074 0.000 0.965 294 F HN 0.371 nan 8.300 nan 0.000 0.514 295 G N -0.283 108.507 108.800 -0.017 0.000 3.026 295 G HA2 0.113 4.074 3.960 0.002 0.000 0.208 295 G HA3 0.113 4.074 3.960 0.002 0.000 0.208 295 G C 0.969 175.810 174.900 -0.099 0.000 1.169 295 G CA 0.262 45.357 45.100 -0.009 0.000 0.788 295 G HN 0.411 nan 8.290 nan 0.000 0.533 296 L N 0.333 121.436 121.223 -0.199 0.000 3.122 296 L HA 0.289 4.630 4.340 0.002 0.000 0.274 296 L C 0.237 177.022 176.870 -0.141 0.000 1.222 296 L CA -0.668 54.017 54.840 -0.259 0.000 1.028 296 L CB 0.624 42.461 42.059 -0.370 0.000 1.386 296 L HN -0.011 nan 8.230 nan 0.000 0.578 297 C N 1.364 120.639 119.300 -0.042 0.000 2.653 297 C HA 0.233 4.694 4.460 0.002 0.000 0.421 297 C C 0.788 175.817 174.990 0.065 0.000 1.334 297 C CA -0.136 58.906 59.018 0.040 0.000 1.885 297 C CB 0.200 28.035 27.740 0.159 0.000 2.645 297 C HN 0.205 nan 8.230 nan 0.000 0.601 298 K N 2.278 122.701 120.400 0.037 0.000 2.207 298 K HA 0.488 4.809 4.320 0.002 0.000 0.255 298 K C -0.380 176.220 176.600 -0.001 0.000 0.941 298 K CA -0.107 56.193 56.287 0.022 0.000 0.825 298 K CB 0.831 33.329 32.500 -0.004 0.000 1.119 298 K HN 0.736 nan 8.250 nan 0.000 0.430 299 E N 0.652 120.848 120.200 -0.006 0.000 2.243 299 E HA 0.485 4.836 4.350 0.002 0.000 0.260 299 E C -0.036 176.542 176.600 -0.036 0.000 0.985 299 E CA -0.375 56.014 56.400 -0.020 0.000 0.858 299 E CB 1.351 31.045 29.700 -0.010 0.000 1.210 299 E HN 0.746 nan 8.360 nan 0.000 0.411 300 G N 1.141 109.917 108.800 -0.041 0.000 2.160 300 G HA2 -0.210 3.751 3.960 0.002 0.000 0.251 300 G HA3 -0.210 3.751 3.960 0.002 0.000 0.251 300 G C -0.091 174.777 174.900 -0.054 0.000 1.008 300 G CA -0.171 44.904 45.100 -0.042 0.000 0.724 300 G HN 0.261 nan 8.290 nan 0.000 0.514 301 I N 2.250 122.779 120.570 -0.069 0.000 2.307 301 I HA 0.431 4.602 4.170 0.002 0.000 0.287 301 I C 0.886 176.953 176.117 -0.085 0.000 1.054 301 I CA -0.558 60.690 61.300 -0.086 0.000 1.218 301 I CB 0.330 38.261 38.000 -0.114 0.000 1.398 301 I HN 0.323 nan 8.210 nan 0.000 0.475 302 S N 3.366 119.032 115.700 -0.057 0.000 2.766 302 S HA 0.400 4.871 4.470 0.002 0.000 0.307 302 S C -0.325 174.264 174.600 -0.018 0.000 1.121 302 S CA -0.910 57.269 58.200 -0.035 0.000 0.980 302 S CB 1.711 64.898 63.200 -0.021 0.000 1.159 302 S HN 0.524 nan 8.310 nan 0.000 0.546 303 D N 0.094 120.500 120.400 0.010 0.000 2.554 303 D HA 0.366 5.007 4.640 0.002 0.000 0.251 303 D C 1.389 177.698 176.300 0.014 0.000 1.213 303 D CA 2.180 56.198 54.000 0.029 0.000 0.900 303 D CB -0.605 40.220 40.800 0.043 0.000 1.135 303 D HN 1.030 nan 8.370 nan 0.000 0.522 304 G N 2.473 111.281 108.800 0.013 0.000 2.313 304 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 304 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 304 G C 0.588 175.477 174.900 -0.019 0.000 1.023 304 G CA 0.198 45.300 45.100 0.003 0.000 0.626 304 G HN 1.013 nan 8.290 nan 0.000 0.503 305 A N 0.687 123.487 122.820 -0.033 0.000 2.448 305 A HA 0.642 4.963 4.320 0.002 0.000 0.239 305 A C 0.918 178.450 177.584 -0.086 0.000 1.080 305 A CA 1.845 53.848 52.037 -0.057 0.000 0.779 305 A CB 0.108 19.071 19.000 -0.062 0.000 1.026 305 A HN 1.984 nan 8.150 nan 0.000 0.499 306 T N -1.188 113.294 114.554 -0.120 0.000 2.907 306 T HA 0.792 5.143 4.350 0.002 0.000 0.290 306 T C -0.357 174.175 174.700 -0.280 0.000 1.066 306 T CA -0.782 61.201 62.100 -0.195 0.000 1.012 306 T CB 1.204 69.976 68.868 -0.160 0.000 1.184 306 T HN 0.587 nan 8.240 nan 0.000 0.522 307 M N 0.664 119.954 119.600 -0.517 0.000 2.550 307 M HA 0.547 5.028 4.480 0.002 0.000 0.292 307 M C -0.673 175.270 176.300 -0.596 0.000 1.221 307 M CA -0.806 54.156 55.300 -0.565 0.000 0.873 307 M CB 2.966 35.170 32.600 -0.660 0.000 1.727 307 M HN 0.606 nan 8.290 nan 0.000 0.459 311 C N 2.324 121.429 119.300 -0.325 0.000 3.241 311 C HA 1.086 5.547 4.460 0.002 0.000 0.312 311 C C 0.212 174.966 174.990 -0.395 0.000 1.350 311 C CA 0.033 58.846 59.018 -0.341 0.000 1.415 311 C CB 1.257 28.873 27.740 -0.207 0.000 1.770 311 C HN 1.834 nan 8.230 nan 0.000 0.466 312 G N 0.724 109.321 108.800 -0.338 0.000 2.247 312 G HA2 0.433 4.394 3.960 0.002 0.000 0.229 312 G HA3 0.433 4.394 3.960 0.002 0.000 0.229 312 G C -0.926 173.839 174.900 -0.225 0.000 1.345 312 G CA 0.092 45.022 45.100 -0.284 0.000 1.100 312 G HN 1.298 nan 8.290 nan 0.000 0.473 313 T N 2.663 117.136 114.554 -0.136 0.000 2.812 313 T HA 0.598 4.949 4.350 0.002 0.000 0.282 313 T C -1.605 173.125 174.700 0.050 0.000 0.990 313 T CA -0.687 61.392 62.100 -0.035 0.000 0.960 313 T CB 2.540 71.416 68.868 0.012 0.000 0.948 313 T HN 0.236 nan 8.240 nan 0.000 0.438 314 P HA -0.165 nan 4.420 nan 0.000 0.217 314 P C 1.135 178.553 177.300 0.195 0.000 1.162 314 P CA 1.299 64.436 63.100 0.063 0.000 0.901 314 P CB 0.261 31.776 31.700 -0.308 0.000 0.793 315 E N -2.554 117.761 120.200 0.193 0.000 2.333 315 E HA -0.151 4.200 4.350 0.002 0.000 0.198 315 E C 1.185 177.833 176.600 0.080 0.000 1.007 315 E CA 1.014 57.505 56.400 0.152 0.000 0.845 315 E CB -0.622 29.151 29.700 0.122 0.000 0.766 315 E HN 0.483 nan 8.360 nan 0.000 0.507 316 Y N -0.577 119.824 120.300 0.169 0.000 2.467 316 Y HA 0.255 4.806 4.550 0.002 0.000 0.250 316 Y C 0.235 176.291 175.900 0.260 0.000 1.155 316 Y CA -0.418 57.818 58.100 0.226 0.000 1.249 316 Y CB 0.396 38.928 38.460 0.121 0.000 1.146 316 Y HN -0.124 nan 8.280 nan 0.000 0.524 317 L N 1.216 122.560 121.223 0.202 0.000 2.499 317 L HA 0.183 4.524 4.340 0.002 0.000 0.273 317 L C 0.776 177.493 176.870 -0.255 0.000 1.195 317 L CA -0.474 54.318 54.840 -0.081 0.000 0.882 317 L CB 0.314 42.215 42.059 -0.265 0.000 1.133 317 L HN 0.124 nan 8.230 nan 0.000 0.483 318 A N 6.357 128.821 122.820 -0.594 0.000 2.407 318 A HA 0.320 4.641 4.320 0.002 0.000 0.248 318 A C -1.316 175.726 177.584 -0.904 0.000 1.082 318 A CA -1.172 50.069 52.037 -1.327 0.000 0.785 318 A CB 0.029 18.494 19.000 -0.891 0.000 1.020 318 A HN 0.633 nan 8.150 nan 0.000 0.489 319 P HA -0.216 nan 4.420 nan 0.000 0.218 319 P C 1.153 178.225 177.300 -0.380 0.000 1.148 319 P CA 1.643 64.400 63.100 -0.573 0.000 0.822 319 P CB 0.047 31.443 31.700 -0.507 0.000 0.784 320 E N 0.365 120.356 120.200 -0.348 0.000 2.150 320 E HA -0.089 4.262 4.350 0.002 0.000 0.193 320 E C 1.843 178.323 176.600 -0.200 0.000 0.985 320 E CA 1.113 57.393 56.400 -0.200 0.000 0.814 320 E CB -1.515 28.123 29.700 -0.104 0.000 0.752 320 E HN 0.096 nan 8.360 nan 0.000 0.466 321 V N 1.763 121.468 119.914 -0.348 0.000 2.594 321 V HA -0.186 3.935 4.120 0.002 0.000 0.253 321 V C 2.398 178.403 176.094 -0.148 0.000 1.069 321 V CA 1.252 63.326 62.300 -0.376 0.000 1.082 321 V CB -0.591 30.869 31.823 -0.605 0.000 0.680 321 V HN 0.220 nan 8.190 nan 0.000 0.469 322 L N -0.226 120.860 121.223 -0.229 0.000 2.645 322 L HA 0.150 4.491 4.340 0.002 0.000 0.235 322 L C 0.758 177.503 176.870 -0.208 0.000 1.150 322 L CA 0.387 55.083 54.840 -0.241 0.000 0.911 322 L CB -0.410 41.460 42.059 -0.314 0.000 1.077 322 L HN 0.442 nan 8.230 nan 0.000 0.438 323 E N -0.970 119.134 120.200 -0.160 0.000 2.316 323 E HA 0.279 4.630 4.350 0.002 0.000 0.258 323 E C -0.854 175.683 176.600 -0.105 0.000 0.952 323 E CA -1.071 55.254 56.400 -0.124 0.000 0.818 323 E CB 1.291 30.937 29.700 -0.090 0.000 1.260 323 E HN -0.053 nan 8.360 nan 0.000 0.416 324 D N 0.828 121.175 120.400 -0.088 0.000 2.371 324 D HA 0.053 4.694 4.640 0.002 0.000 0.242 324 D C 0.667 176.951 176.300 -0.027 0.000 1.218 324 D CA 0.225 54.183 54.000 -0.070 0.000 0.945 324 D CB 0.342 41.103 40.800 -0.065 0.000 1.137 324 D HN 0.395 nan 8.370 nan 0.000 0.464 325 N N -0.189 118.500 118.700 -0.020 0.000 1.243 325 N HA -0.224 4.517 4.740 0.002 0.000 0.121 325 N C -1.160 174.369 175.510 0.032 0.000 0.850 325 N CA 1.649 54.696 53.050 -0.005 0.000 0.883 325 N CB -0.844 37.635 38.487 -0.014 0.000 1.027 325 N HN 0.613 nan 8.380 nan 0.000 0.616 326 D N -0.976 119.434 120.400 0.016 0.000 2.374 326 D HA 0.620 5.261 4.640 0.002 0.000 0.239 326 D C -0.499 175.830 176.300 0.049 0.000 0.991 326 D CA -0.382 53.606 54.000 -0.020 0.000 0.960 326 D CB 0.657 41.381 40.800 -0.126 0.000 1.284 326 D HN 0.663 nan 8.370 nan 0.000 0.512 327 Y N -2.598 117.684 120.300 -0.029 0.000 2.638 327 Y HA 0.834 5.385 4.550 0.001 0.000 0.339 327 Y C 0.072 175.957 175.900 -0.025 0.000 1.084 327 Y CA -1.434 56.647 58.100 -0.032 0.000 1.068 327 Y CB 1.164 39.595 38.460 -0.048 0.000 1.294 327 Y HN 0.585 nan 8.280 nan 0.000 0.480 328 G N 0.030 108.911 108.800 0.135 0.000 2.887 328 G HA2 0.399 4.360 3.960 0.002 0.000 0.277 328 G HA3 0.399 4.360 3.960 0.002 0.000 0.277 328 G C -0.063 174.907 174.900 0.117 0.000 1.346 328 G CA -1.055 44.075 45.100 0.050 0.000 1.058 328 G HN 0.922 nan 8.290 nan 0.000 0.535 329 R N -1.241 119.286 120.500 0.045 0.000 2.285 329 R HA 0.161 4.502 4.340 0.002 0.000 0.213 329 R C 2.022 178.397 176.300 0.124 0.000 1.068 329 R CA 1.316 57.410 56.100 -0.010 0.000 1.004 329 R CB -0.323 29.859 30.300 -0.198 0.000 0.873 329 R HN 0.338 nan 8.270 nan 0.000 0.467 330 A N 2.095 125.050 122.820 0.226 0.000 2.076 330 A HA -0.109 4.212 4.320 0.002 0.000 0.220 330 A C 2.380 180.129 177.584 0.275 0.000 1.160 330 A CA 1.432 53.681 52.037 0.353 0.000 0.653 330 A CB -0.600 18.598 19.000 0.329 0.000 0.801 330 A HN 0.349 nan 8.150 nan 0.000 0.455 331 V N -1.742 118.278 119.914 0.177 0.000 2.453 331 V HA -0.294 3.827 4.120 0.002 0.000 0.252 331 V C 1.729 177.917 176.094 0.157 0.000 1.068 331 V CA 2.537 64.913 62.300 0.127 0.000 1.070 331 V CB -0.923 30.912 31.823 0.020 0.000 0.664 331 V HN 0.415 nan 8.190 nan 0.000 0.461 332 D N -0.064 120.358 120.400 0.037 0.000 2.144 332 D HA -0.134 4.507 4.640 0.002 0.000 0.199 332 D C 1.808 178.048 176.300 -0.100 0.000 0.984 332 D CA 1.912 55.855 54.000 -0.095 0.000 0.834 332 D CB -0.369 40.278 40.800 -0.255 0.000 0.955 332 D HN 0.766 nan 8.370 nan 0.000 0.465 333 W N 0.352 121.789 121.300 0.227 0.000 2.418 333 W HA -0.046 4.616 4.660 0.002 0.000 0.292 333 W C 2.386 179.030 176.519 0.209 0.000 1.213 333 W CA -0.331 57.117 57.345 0.172 0.000 1.283 333 W CB -0.489 29.059 29.460 0.148 0.000 1.119 333 W HN 0.047 nan 8.180 nan 0.000 0.542 334 W N 1.728 123.195 121.300 0.279 0.000 2.335 334 W HA -0.190 4.471 4.660 0.002 0.000 0.311 334 W C 1.929 178.561 176.519 0.190 0.000 1.213 334 W CA 2.401 59.864 57.345 0.197 0.000 1.274 334 W CB -1.006 28.536 29.460 0.135 0.000 1.148 334 W HN -0.015 nan 8.180 nan 0.000 0.498 335 G N 1.515 110.543 108.800 0.380 0.000 2.446 335 G HA2 -0.333 3.628 3.960 0.002 0.000 0.217 335 G HA3 -0.333 3.628 3.960 0.002 0.000 0.217 335 G C 1.413 176.439 174.900 0.211 0.000 1.168 335 G CA 1.238 46.522 45.100 0.306 0.000 0.771 335 G HN 0.305 nan 8.290 nan 0.000 0.551 336 L N 1.712 123.047 121.223 0.188 0.000 2.012 336 L HA 0.067 4.408 4.340 0.002 0.000 0.210 336 L C 2.827 179.779 176.870 0.137 0.000 1.073 336 L CA 2.514 57.468 54.840 0.190 0.000 0.748 336 L CB -1.082 41.152 42.059 0.292 0.000 0.891 336 L HN 0.182 nan 8.230 nan 0.000 0.431 337 G N -0.971 107.872 108.800 0.072 0.000 2.476 337 G HA2 -0.261 3.701 3.960 0.002 0.000 0.218 337 G HA3 -0.261 3.701 3.960 0.002 0.000 0.218 337 G C 1.525 176.363 174.900 -0.104 0.000 1.164 337 G CA 1.359 46.421 45.100 -0.063 0.000 0.768 337 G HN 0.372 nan 8.290 nan 0.000 0.560 338 V N 1.167 120.982 119.914 -0.166 0.000 2.295 338 V HA -0.196 3.925 4.120 0.002 0.000 0.246 338 V C 3.199 179.333 176.094 0.066 0.000 1.049 338 V CA 1.848 64.061 62.300 -0.145 0.000 1.024 338 V CB -0.550 31.148 31.823 -0.208 0.000 0.648 338 V HN 0.439 nan 8.190 nan 0.000 0.447 339 V N -2.444 117.592 119.914 0.203 0.000 2.358 339 V HA -0.239 3.882 4.120 0.002 0.000 0.246 339 V C 2.363 178.560 176.094 0.171 0.000 1.047 339 V CA 1.871 64.311 62.300 0.233 0.000 1.035 339 V CB -0.787 31.178 31.823 0.237 0.000 0.658 339 V HN 0.360 nan 8.190 nan 0.000 0.452 340 M N -0.447 119.235 119.600 0.138 0.000 2.086 340 M HA -0.122 4.359 4.480 0.002 0.000 0.261 340 M C 2.352 178.687 176.300 0.058 0.000 1.067 340 M CA 2.342 57.697 55.300 0.092 0.000 1.116 340 M CB -1.347 31.265 32.600 0.019 0.000 1.348 340 M HN 0.606 nan 8.290 nan 0.000 0.407 341 Y N 1.444 121.707 120.300 -0.061 0.000 2.165 341 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 341 Y C 2.266 178.127 175.900 -0.064 0.000 1.155 341 Y CA 2.004 60.058 58.100 -0.078 0.000 1.164 341 Y CB -0.215 38.157 38.460 -0.146 0.000 0.978 341 Y HN 0.340 nan 8.280 nan 0.000 0.513 342 E N -0.461 119.825 120.200 0.143 0.000 2.077 342 E HA -0.252 4.099 4.350 0.002 0.000 0.193 342 E C 2.200 178.778 176.600 -0.037 0.000 0.989 342 E CA 1.629 58.062 56.400 0.054 0.000 0.800 342 E CB -0.223 29.529 29.700 0.087 0.000 0.746 342 E HN 0.562 nan 8.360 nan 0.000 0.452 343 M N -0.441 119.177 119.600 0.029 0.000 2.175 343 M HA -0.126 4.355 4.480 0.002 0.000 0.264 343 M C 2.136 178.443 176.300 0.012 0.000 1.063 343 M CA 1.391 56.730 55.300 0.066 0.000 1.119 343 M CB 0.004 32.808 32.600 0.340 0.000 1.377 343 M HN 0.158 nan 8.290 nan 0.000 0.415 344 M N -1.963 117.612 119.600 -0.042 0.000 2.534 344 M HA -0.019 4.462 4.480 0.002 0.000 0.263 344 M C 1.570 177.762 176.300 -0.181 0.000 1.152 344 M CA 0.550 55.803 55.300 -0.080 0.000 1.145 344 M CB 0.321 32.867 32.600 -0.090 0.000 1.333 344 M HN 0.308 nan 8.290 nan 0.000 0.477 345 C N 0.012 119.126 119.300 -0.310 0.000 2.926 345 C HA 0.406 4.867 4.460 0.002 0.000 0.272 345 C C 1.692 176.546 174.990 -0.228 0.000 1.249 345 C CA 0.053 58.849 59.018 -0.370 0.000 1.691 345 C CB -0.574 26.664 27.740 -0.836 0.000 1.983 345 C HN 0.817 nan 8.230 nan 0.000 0.615 346 G N 2.144 110.834 108.800 -0.184 0.000 2.153 346 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 346 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 346 G C 0.017 174.855 174.900 -0.104 0.000 0.994 346 G CA 0.749 45.758 45.100 -0.151 0.000 0.698 346 G HN 0.809 nan 8.290 nan 0.000 0.521 347 R N -1.775 118.692 120.500 -0.055 0.000 2.716 347 R HA 0.714 5.055 4.340 0.002 0.000 0.271 347 R C -0.302 176.045 176.300 0.078 0.000 1.028 347 R CA -1.338 54.755 56.100 -0.011 0.000 0.883 347 R CB 0.721 31.015 30.300 -0.011 0.000 1.250 347 R HN 0.123 nan 8.270 nan 0.000 0.465 348 L N 1.816 123.039 121.223 -0.000 0.000 2.483 348 L HA 0.168 4.509 4.340 0.002 0.000 0.275 348 L C -1.153 175.612 176.870 -0.175 0.000 1.220 348 L CA -1.608 53.194 54.840 -0.063 0.000 0.833 348 L CB 0.666 42.683 42.059 -0.070 0.000 1.102 348 L HN 0.632 nan 8.230 nan 0.000 0.490 349 P HA -0.092 nan 4.420 nan 0.000 0.221 349 P C -0.335 176.240 177.300 -1.207 0.000 1.150 349 P CA 1.310 63.586 63.100 -1.372 0.000 0.800 349 P CB 0.193 30.774 31.700 -1.865 0.000 0.787 350 F N -1.523 118.332 119.950 -0.158 0.000 2.578 350 F HA 0.568 5.096 4.527 0.002 0.000 0.311 350 F C -0.452 175.396 175.800 0.080 0.000 1.094 350 F CA -1.225 56.755 58.000 -0.034 0.000 0.923 350 F CB 1.516 40.509 39.000 -0.011 0.000 1.230 350 F HN -0.257 nan 8.300 nan 0.000 0.450 351 Y N 2.447 122.814 120.300 0.112 0.000 2.482 351 Y HA 0.541 5.092 4.550 0.002 0.000 0.334 351 Y C -1.662 174.264 175.900 0.043 0.000 1.091 351 Y CA -0.968 57.169 58.100 0.060 0.000 1.027 351 Y CB 1.765 40.239 38.460 0.023 0.000 1.306 351 Y HN 0.730 nan 8.280 nan 0.000 0.446 352 N N 3.938 122.107 118.700 -0.884 0.000 2.516 352 N HA 0.074 4.815 4.740 0.002 0.000 0.268 352 N C -0.294 174.700 175.510 -0.859 0.000 1.096 352 N CA -0.139 52.463 53.050 -0.747 0.000 0.954 352 N CB 2.029 40.333 38.487 -0.305 0.000 1.676 352 N HN 0.954 nan 8.380 nan 0.000 0.490 353 Q N 0.343 119.773 119.800 -0.616 0.000 2.297 353 Q HA -0.011 4.330 4.340 0.002 0.000 0.204 353 Q C -0.267 175.546 176.000 -0.311 0.000 0.962 353 Q CA 0.941 56.531 55.803 -0.355 0.000 0.879 353 Q CB 0.091 28.752 28.738 -0.128 0.000 0.947 353 Q HN 0.351 nan 8.270 nan 0.000 0.462 354 D N 0.606 120.840 120.400 -0.277 0.000 2.336 354 D HA 0.042 4.683 4.640 0.002 0.000 0.249 354 D C 0.152 176.290 176.300 -0.269 0.000 1.213 354 D CA -0.021 53.828 54.000 -0.251 0.000 0.870 354 D CB 0.501 41.198 40.800 -0.171 0.000 1.076 354 D HN 0.282 nan 8.370 nan 0.000 0.483 355 H N 2.352 121.189 119.070 -0.388 0.000 2.352 355 H HA -0.122 4.435 4.556 0.002 0.000 0.299 355 H C 1.357 176.217 175.328 -0.780 0.000 1.097 355 H CA 1.090 56.685 56.048 -0.756 0.000 1.311 355 H CB 0.629 29.953 29.762 -0.731 0.000 1.377 355 H HN 0.565 nan 8.280 nan 0.000 0.504 356 E N 0.507 120.572 120.200 -0.225 0.000 2.097 356 E HA -0.186 4.165 4.350 0.002 0.000 0.196 356 E C 2.330 178.876 176.600 -0.089 0.000 1.000 356 E CA 0.747 57.097 56.400 -0.084 0.000 0.804 356 E CB 0.084 29.766 29.700 -0.031 0.000 0.740 356 E HN 0.399 nan 8.360 nan 0.000 0.454 357 R N 0.305 120.728 120.500 -0.128 0.000 2.090 357 R HA -0.089 4.252 4.340 0.002 0.000 0.228 357 R C 2.475 178.709 176.300 -0.110 0.000 1.110 357 R CA 0.597 56.636 56.100 -0.100 0.000 0.973 357 R CB -0.663 29.572 30.300 -0.107 0.000 0.869 357 R HN 0.182 nan 8.270 nan 0.000 0.440 358 L N 0.456 121.561 121.223 -0.197 0.000 2.056 358 L HA -0.047 4.294 4.340 0.002 0.000 0.207 358 L C 2.033 178.880 176.870 -0.039 0.000 1.078 358 L CA 1.603 56.344 54.840 -0.165 0.000 0.749 358 L CB -0.605 41.297 42.059 -0.263 0.000 0.901 358 L HN 0.029 nan 8.230 nan 0.000 0.433 359 F N -0.371 119.543 119.950 -0.059 0.000 2.293 359 F HA -0.172 4.356 4.527 0.001 0.000 0.300 359 F C 2.541 178.268 175.800 -0.122 0.000 1.086 359 F CA 0.874 58.819 58.000 -0.091 0.000 1.375 359 F CB -0.174 38.800 39.000 -0.044 0.000 1.045 359 F HN 0.265 nan 8.300 nan 0.000 0.516 360 E N 1.111 121.354 120.200 0.072 0.000 2.072 360 E HA -0.177 4.174 4.350 0.002 0.000 0.191 360 E C 2.290 178.851 176.600 -0.065 0.000 0.985 360 E CA 0.720 57.118 56.400 -0.003 0.000 0.801 360 E CB -0.055 29.641 29.700 -0.006 0.000 0.750 360 E HN 0.415 nan 8.360 nan 0.000 0.452 361 L N 0.625 121.800 121.223 -0.080 0.000 2.017 361 L HA -0.219 4.122 4.340 0.002 0.000 0.208 361 L C 2.538 179.102 176.870 -0.509 0.000 1.073 361 L CA 1.034 55.795 54.840 -0.132 0.000 0.745 361 L CB -0.386 41.684 42.059 0.018 0.000 0.894 361 L HN 0.258 nan 8.230 nan 0.000 0.432 362 I N -0.361 119.847 120.570 -0.604 0.000 2.208 362 I HA -0.342 3.829 4.170 0.002 0.000 0.245 362 I C 2.388 178.213 176.117 -0.486 0.000 1.097 362 I CA 1.488 62.289 61.300 -0.833 0.000 1.363 362 I CB -0.167 37.629 38.000 -0.341 0.000 1.051 362 I HN 0.231 nan 8.210 nan 0.000 0.413 363 L N -0.773 120.283 121.223 -0.278 0.000 2.179 363 L HA -0.109 4.232 4.340 0.002 0.000 0.208 363 L C 2.277 179.077 176.870 -0.116 0.000 1.096 363 L CA 0.813 55.544 54.840 -0.181 0.000 0.779 363 L CB -0.130 41.852 42.059 -0.128 0.000 0.922 363 L HN 0.266 nan 8.230 nan 0.000 0.443 364 M N -1.771 117.766 119.600 -0.104 0.000 2.740 364 M HA 0.155 4.636 4.480 0.002 0.000 0.253 364 M C 0.692 176.994 176.300 0.003 0.000 1.341 364 M CA 0.257 55.534 55.300 -0.039 0.000 1.176 364 M CB -0.496 32.088 32.600 -0.028 0.000 1.310 364 M HN -0.093 nan 8.290 nan 0.000 0.531 365 E N 2.533 122.739 120.200 0.010 0.000 2.354 365 E HA 0.160 4.511 4.350 0.002 0.000 0.269 365 E C -0.757 175.981 176.600 0.230 0.000 1.036 365 E CA 0.241 56.716 56.400 0.124 0.000 0.876 365 E CB 0.722 30.544 29.700 0.203 0.000 1.009 365 E HN 0.164 nan 8.360 nan 0.000 0.416 366 E N 3.065 123.358 120.200 0.156 0.000 2.313 366 E HA 0.260 4.611 4.350 0.002 0.000 0.272 366 E C 0.041 176.653 176.600 0.020 0.000 1.038 366 E CA -0.596 55.871 56.400 0.112 0.000 0.863 366 E CB 0.927 30.654 29.700 0.045 0.000 1.060 366 E HN 0.534 nan 8.360 nan 0.000 0.402 367 I N -0.680 119.819 120.570 -0.118 0.000 2.575 367 I HA 0.319 4.490 4.170 0.002 0.000 0.285 367 I C -0.094 175.699 176.117 -0.540 0.000 1.085 367 I CA -0.497 60.530 61.300 -0.455 0.000 1.403 367 I CB 0.636 38.258 38.000 -0.631 0.000 1.409 367 I HN 0.306 nan 8.210 nan 0.000 0.557 368 R N 4.162 124.362 120.500 -0.501 0.000 2.720 368 R HA 0.714 5.055 4.340 0.002 0.000 0.272 368 R C -1.516 174.472 176.300 -0.521 0.000 0.991 368 R CA -0.601 55.254 56.100 -0.408 0.000 1.010 368 R CB 1.716 31.923 30.300 -0.155 0.000 1.141 368 R HN 0.511 nan 8.270 nan 0.000 0.494 369 F N 0.460 120.438 119.950 0.045 0.000 2.565 369 F HA 0.386 4.914 4.527 0.002 0.000 0.313 369 F C -1.895 173.880 175.800 -0.041 0.000 1.091 369 F CA -2.817 55.176 58.000 -0.012 0.000 0.915 369 F CB 1.021 40.012 39.000 -0.015 0.000 1.208 369 F HN 0.265 nan 8.300 nan 0.000 0.453 370 P HA 0.195 nan 4.420 nan 0.000 0.264 370 P C 0.646 177.980 177.300 0.056 0.000 1.183 370 P CA -0.103 63.022 63.100 0.041 0.000 0.763 370 P CB 0.765 32.455 31.700 -0.016 0.000 0.807 371 R N 0.971 121.493 120.500 0.037 0.000 2.105 371 R HA -0.131 4.210 4.340 0.002 0.000 0.239 371 R C 1.929 178.235 176.300 0.009 0.000 1.135 371 R CA 2.082 58.200 56.100 0.030 0.000 0.967 371 R CB -0.963 29.349 30.300 0.020 0.000 0.861 371 R HN 0.666 nan 8.270 nan 0.000 0.442 372 T N -0.761 113.792 114.554 -0.001 0.000 2.995 372 T HA -0.033 4.318 4.350 0.002 0.000 0.269 372 T C 0.893 175.580 174.700 -0.022 0.000 1.091 372 T CA 0.059 62.152 62.100 -0.012 0.000 1.128 372 T CB -0.157 68.702 68.868 -0.015 0.000 0.891 372 T HN -0.039 nan 8.240 nan 0.000 0.492 373 L N 3.921 125.127 121.223 -0.028 0.000 2.525 373 L HA 0.219 4.560 4.340 0.002 0.000 0.278 373 L C 0.775 177.605 176.870 -0.067 0.000 1.218 373 L CA -0.014 54.794 54.840 -0.055 0.000 0.878 373 L CB 0.301 42.312 42.059 -0.081 0.000 1.127 373 L HN 0.480 nan 8.230 nan 0.000 0.492 374 S N 5.727 121.396 115.700 -0.051 0.000 2.579 374 S HA 0.257 4.728 4.470 0.002 0.000 0.275 374 S C -1.620 172.939 174.600 -0.069 0.000 1.345 374 S CA -0.658 57.520 58.200 -0.038 0.000 1.031 374 S CB 0.451 63.651 63.200 0.000 0.000 0.892 374 S HN 0.643 nan 8.310 nan 0.000 0.529 375 P HA -0.194 nan 4.420 nan 0.000 0.215 375 P C 1.439 178.713 177.300 -0.043 0.000 1.153 375 P CA 1.479 64.542 63.100 -0.062 0.000 0.853 375 P CB -0.113 31.568 31.700 -0.032 0.000 0.788 376 E N 0.708 120.922 120.200 0.023 0.000 2.077 376 E HA -0.161 4.191 4.350 0.002 0.000 0.193 376 E C 2.148 178.813 176.600 0.108 0.000 0.989 376 E CA 1.519 57.996 56.400 0.129 0.000 0.800 376 E CB -1.396 28.407 29.700 0.172 0.000 0.746 376 E HN 0.163 nan 8.360 nan 0.000 0.452 377 A N 2.245 125.099 122.820 0.056 0.000 1.883 377 A HA -0.231 4.090 4.320 0.002 0.000 0.217 377 A C 2.226 179.591 177.584 -0.365 0.000 1.186 377 A CA 2.101 54.023 52.037 -0.191 0.000 0.624 377 A CB -0.528 18.410 19.000 -0.103 0.000 0.822 377 A HN 0.209 nan 8.150 nan 0.000 0.444 378 K N -0.519 119.628 120.400 -0.421 0.000 2.063 378 K HA -0.145 4.176 4.320 0.002 0.000 0.208 378 K C 2.476 178.789 176.600 -0.478 0.000 1.048 378 K CA 1.523 57.328 56.287 -0.804 0.000 0.928 378 K CB -0.266 31.779 32.500 -0.758 0.000 0.713 378 K HN 0.453 nan 8.250 nan 0.000 0.442 379 S N 0.859 116.444 115.700 -0.192 0.000 2.368 379 S HA -0.119 4.352 4.470 0.002 0.000 0.225 379 S C 1.893 176.495 174.600 0.002 0.000 1.030 379 S CA 0.891 59.098 58.200 0.011 0.000 0.999 379 S CB -0.172 63.129 63.200 0.169 0.000 0.844 379 S HN 0.232 nan 8.310 nan 0.000 0.459 380 L N 1.651 122.718 121.223 -0.260 0.000 1.994 380 L HA 0.056 4.397 4.340 0.002 0.000 0.208 380 L C 2.189 178.893 176.870 -0.277 0.000 1.071 380 L CA 1.757 56.244 54.840 -0.589 0.000 0.745 380 L CB -0.663 40.893 42.059 -0.839 0.000 0.892 380 L HN 0.373 nan 8.230 nan 0.000 0.431 381 L N -0.608 120.487 121.223 -0.215 0.000 2.042 381 L HA -0.215 4.126 4.340 0.002 0.000 0.210 381 L C 2.687 179.621 176.870 0.107 0.000 1.076 381 L CA 1.218 56.054 54.840 -0.007 0.000 0.749 381 L CB -1.036 41.141 42.059 0.197 0.000 0.893 381 L HN 0.403 nan 8.230 nan 0.000 0.432 382 A N 0.309 123.215 122.820 0.144 0.000 1.940 382 A HA -0.136 4.185 4.320 0.002 0.000 0.219 382 A C 2.395 180.062 177.584 0.139 0.000 1.176 382 A CA 1.870 54.034 52.037 0.210 0.000 0.631 382 A CB -1.143 17.970 19.000 0.187 0.000 0.814 382 A HN 0.458 nan 8.150 nan 0.000 0.446 383 G N -0.478 108.375 108.800 0.089 0.000 2.395 383 G HA2 -0.038 3.923 3.960 0.002 0.000 0.214 383 G HA3 -0.038 3.923 3.960 0.002 0.000 0.214 383 G C 1.546 176.509 174.900 0.104 0.000 1.177 383 G CA 0.833 45.993 45.100 0.099 0.000 0.794 383 G HN 0.411 nan 8.290 nan 0.000 0.532 384 L N 0.028 121.284 121.223 0.055 0.000 2.093 384 L HA 0.118 4.459 4.340 0.002 0.000 0.208 384 L C 1.883 178.815 176.870 0.103 0.000 1.085 384 L CA 0.572 55.468 54.840 0.093 0.000 0.755 384 L CB -0.218 41.865 42.059 0.039 0.000 0.904 384 L HN 0.130 nan 8.230 nan 0.000 0.435 385 L N 0.060 121.280 121.223 -0.005 0.000 2.851 385 L HA 0.117 4.458 4.340 0.002 0.000 0.237 385 L C 0.208 177.254 176.870 0.292 0.000 1.257 385 L CA -0.304 54.458 54.840 -0.131 0.000 1.061 385 L CB -0.314 41.519 42.059 -0.377 0.000 1.372 385 L HN -0.025 nan 8.230 nan 0.000 0.493 386 K N 1.155 121.756 120.400 0.334 0.000 2.383 386 K HA 0.051 4.372 4.320 0.002 0.000 0.286 386 K C 1.076 177.916 176.600 0.399 0.000 1.051 386 K CA 0.202 56.676 56.287 0.312 0.000 0.974 386 K CB 0.692 33.324 32.500 0.220 0.000 0.968 386 K HN 0.059 nan 8.250 nan 0.000 0.475 387 K N 1.438 122.030 120.400 0.320 0.000 2.097 387 K HA -0.136 4.185 4.320 0.002 0.000 0.206 387 K C 0.247 176.879 176.600 0.053 0.000 1.049 387 K CA 1.068 57.450 56.287 0.158 0.000 0.933 387 K CB -0.002 32.551 32.500 0.088 0.000 0.717 387 K HN 0.592 nan 8.250 nan 0.000 0.442 388 D N 1.003 121.455 120.400 0.088 0.000 2.339 388 D HA 0.016 4.657 4.640 0.002 0.000 0.256 388 D C -1.665 174.693 176.300 0.097 0.000 1.214 388 D CA -2.244 51.794 54.000 0.065 0.000 0.877 388 D CB 1.326 42.165 40.800 0.064 0.000 1.111 388 D HN -0.043 nan 8.370 nan 0.000 0.478 389 P HA -0.090 nan 4.420 nan 0.000 0.223 389 P C 0.922 178.295 177.300 0.121 0.000 1.151 389 P CA 0.726 63.899 63.100 0.122 0.000 0.787 389 P CB 0.476 32.236 31.700 0.099 0.000 0.788 390 K N -0.106 120.347 120.400 0.089 0.000 2.148 390 K HA -0.082 4.239 4.320 0.002 0.000 0.204 390 K C 1.860 178.508 176.600 0.080 0.000 1.050 390 K CA 1.124 57.458 56.287 0.078 0.000 0.942 390 K CB -0.072 32.463 32.500 0.057 0.000 0.724 390 K HN 0.292 nan 8.250 nan 0.000 0.446 391 Q N 0.120 119.973 119.800 0.087 0.000 2.198 391 Q HA 0.086 4.427 4.340 0.002 0.000 0.209 391 Q C -0.017 176.047 176.000 0.108 0.000 0.848 391 Q CA -0.258 55.597 55.803 0.086 0.000 0.974 391 Q CB 0.836 29.621 28.738 0.079 0.000 1.115 391 Q HN 0.106 nan 8.270 nan 0.000 0.494 392 R N 1.115 121.696 120.500 0.134 0.000 2.490 392 R HA 0.174 4.515 4.340 0.002 0.000 0.278 392 R C -0.565 175.805 176.300 0.117 0.000 1.069 392 R CA -0.502 55.698 56.100 0.167 0.000 1.080 392 R CB 0.504 30.950 30.300 0.243 0.000 1.030 392 R HN 0.034 nan 8.270 nan 0.000 0.491 393 L N 4.370 125.648 121.223 0.092 0.000 2.477 393 L HA 0.162 4.503 4.340 0.002 0.000 0.272 393 L C 1.015 177.788 176.870 -0.163 0.000 1.157 393 L CA 1.971 56.810 54.840 -0.001 0.000 0.889 393 L CB 0.820 42.889 42.059 0.016 0.000 1.158 393 L HN 0.990 nan 8.230 nan 0.000 0.473 394 G N 2.893 111.529 108.800 -0.272 0.000 2.175 394 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 394 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 394 G C 0.844 175.693 174.900 -0.085 0.000 0.982 394 G CA 0.295 45.053 45.100 -0.569 0.000 0.641 394 G HN 1.170 nan 8.290 nan 0.000 0.527 395 G N 0.493 109.345 108.800 0.087 0.000 2.712 395 G HA2 0.473 4.434 3.960 0.002 0.000 0.212 395 G HA3 0.473 4.434 3.960 0.002 0.000 0.212 395 G C 1.118 176.097 174.900 0.132 0.000 1.142 395 G CA 1.159 46.377 45.100 0.198 0.000 0.789 395 G HN 1.206 nan 8.290 nan 0.000 0.535 396 G N 0.610 109.455 108.800 0.075 0.000 2.570 396 G HA2 0.386 4.347 3.960 0.002 0.000 0.276 396 G HA3 0.386 4.347 3.960 0.002 0.000 0.276 396 G C -0.639 174.301 174.900 0.068 0.000 1.346 396 G CA -0.287 44.849 45.100 0.058 0.000 1.034 396 G HN 0.017 nan 8.290 nan 0.000 0.512 397 P HA -0.050 nan 4.420 nan 0.000 0.225 397 P C 1.750 179.079 177.300 0.049 0.000 1.156 397 P CA 1.509 64.641 63.100 0.052 0.000 0.787 397 P CB 0.075 31.796 31.700 0.036 0.000 0.802 398 S N -1.760 113.956 115.700 0.026 0.000 2.561 398 S HA -0.059 4.412 4.470 0.002 0.000 0.225 398 S C 0.974 175.576 174.600 0.003 0.000 0.977 398 S CA 0.673 58.876 58.200 0.005 0.000 0.926 398 S CB -1.047 62.140 63.200 -0.022 0.000 0.769 398 S HN 0.113 nan 8.310 nan 0.000 0.533 399 D N 2.035 122.459 120.400 0.042 0.000 4.134 399 D HA -0.356 4.286 4.640 0.002 0.000 0.141 399 D C 1.284 177.493 176.300 -0.151 0.000 0.779 399 D CA 2.167 56.237 54.000 0.118 0.000 1.126 399 D CB -1.568 39.392 40.800 0.267 0.000 0.523 399 D HN 0.498 nan 8.370 nan 0.000 0.513 400 A N -0.703 122.052 122.820 -0.108 0.000 2.119 400 A HA -0.061 4.260 4.320 0.002 0.000 0.217 400 A C 1.818 179.144 177.584 -0.430 0.000 1.153 400 A CA 1.652 53.442 52.037 -0.412 0.000 0.692 400 A CB -0.232 18.699 19.000 -0.114 0.000 0.799 400 A HN 0.353 nan 8.150 nan 0.000 0.458 401 K N 0.439 120.677 120.400 -0.269 0.000 2.147 401 K HA -0.138 4.183 4.320 0.002 0.000 0.205 401 K C 1.570 178.049 176.600 -0.202 0.000 1.049 401 K CA 1.289 57.435 56.287 -0.235 0.000 0.936 401 K CB -0.237 32.187 32.500 -0.127 0.000 0.722 401 K HN 0.680 nan 8.250 nan 0.000 0.446 402 E N 0.587 120.665 120.200 -0.204 0.000 2.051 402 E HA -0.136 4.215 4.350 0.002 0.000 0.192 402 E C 2.121 178.650 176.600 -0.120 0.000 0.991 402 E CA 1.222 57.537 56.400 -0.141 0.000 0.799 402 E CB -0.069 29.540 29.700 -0.152 0.000 0.748 402 E HN -0.003 nan 8.360 nan 0.000 0.449 403 V N 1.328 121.066 119.914 -0.292 0.000 2.358 403 V HA -0.272 3.849 4.120 0.002 0.000 0.246 403 V C 2.340 178.422 176.094 -0.019 0.000 1.047 403 V CA 1.649 63.833 62.300 -0.192 0.000 1.035 403 V CB -0.437 31.084 31.823 -0.502 0.000 0.658 403 V HN 0.287 nan 8.190 nan 0.000 0.452 404 M N -0.407 118.990 119.600 -0.338 0.000 2.117 404 M HA -0.187 4.294 4.480 0.002 0.000 0.262 404 M C 2.027 178.434 176.300 0.178 0.000 1.065 404 M CA 1.784 56.802 55.300 -0.471 0.000 1.114 404 M CB -0.444 31.396 32.600 -1.266 0.000 1.361 404 M HN 0.348 nan 8.290 nan 0.000 0.408 405 E N -0.856 119.396 120.200 0.086 0.000 2.511 405 E HA -0.062 4.289 4.350 0.002 0.000 0.196 405 E C 0.532 177.263 176.600 0.218 0.000 1.066 405 E CA -0.134 56.363 56.400 0.161 0.000 0.871 405 E CB -0.081 29.653 29.700 0.056 0.000 0.863 405 E HN 0.357 nan 8.360 nan 0.000 0.520 406 H N 1.668 120.871 119.070 0.221 0.000 2.815 406 H HA 0.011 4.568 4.556 0.002 0.000 0.350 406 H C 1.344 176.811 175.328 0.232 0.000 1.080 406 H CA 0.550 56.724 56.048 0.210 0.000 1.433 406 H CB 0.715 30.615 29.762 0.230 0.000 1.432 406 H HN 0.131 nan 8.280 nan 0.000 0.592 407 R N 3.633 124.126 120.500 -0.013 0.000 2.237 407 R HA -0.142 4.199 4.340 0.002 0.000 0.219 407 R C 1.646 178.058 176.300 0.186 0.000 1.080 407 R CA 1.089 57.232 56.100 0.072 0.000 0.995 407 R CB -0.520 29.742 30.300 -0.063 0.000 0.875 407 R HN 0.486 nan 8.270 nan 0.000 0.462 408 F N 1.437 121.532 119.950 0.242 0.000 2.269 408 F HA -0.015 4.514 4.527 0.002 0.000 0.301 408 F C 0.667 176.277 175.800 -0.317 0.000 1.082 408 F CA 1.028 58.939 58.000 -0.149 0.000 1.360 408 F CB 0.081 38.817 39.000 -0.439 0.000 1.041 408 F HN -0.087 nan 8.300 nan 0.000 0.512 409 F N -0.293 119.765 119.950 0.179 0.000 2.837 409 F HA 0.167 4.695 4.527 0.002 0.000 0.298 409 F C 1.394 177.196 175.800 0.003 0.000 1.161 409 F CA -0.512 57.515 58.000 0.044 0.000 1.353 409 F CB -0.044 39.161 39.000 0.342 0.000 0.951 409 F HN -0.051 nan 8.300 nan 0.000 0.508 410 L N 0.964 122.236 121.223 0.080 0.000 2.043 410 L HA -0.225 4.116 4.340 0.002 0.000 0.212 410 L C 2.468 179.333 176.870 -0.009 0.000 1.075 410 L CA 2.378 57.245 54.840 0.045 0.000 0.752 410 L CB -0.870 41.186 42.059 -0.004 0.000 0.891 410 L HN 0.241 nan 8.230 nan 0.000 0.432 411 S N -1.299 114.358 115.700 -0.071 0.000 2.522 411 S HA 0.094 4.566 4.470 0.002 0.000 0.227 411 S C 0.900 175.424 174.600 -0.127 0.000 0.986 411 S CA -0.260 57.884 58.200 -0.094 0.000 0.929 411 S CB -0.626 62.502 63.200 -0.119 0.000 0.769 411 S HN 0.224 nan 8.310 nan 0.000 0.529 412 I N 3.624 124.088 120.570 -0.177 0.000 2.441 412 I HA 0.285 4.456 4.170 0.002 0.000 0.287 412 I C 0.185 176.036 176.117 -0.443 0.000 1.049 412 I CA -0.388 60.678 61.300 -0.391 0.000 1.381 412 I CB 0.389 37.950 38.000 -0.732 0.000 1.409 412 I HN 0.295 nan 8.210 nan 0.000 0.523 413 N N 5.676 124.166 118.700 -0.349 0.000 2.437 413 N HA 0.090 4.831 4.740 0.002 0.000 0.259 413 N C 0.333 175.697 175.510 -0.244 0.000 0.983 413 N CA -0.333 52.589 53.050 -0.213 0.000 0.937 413 N CB 0.888 39.328 38.487 -0.079 0.000 1.122 413 N HN 0.480 nan 8.380 nan 0.000 0.499 414 W N 2.018 123.328 121.300 0.016 0.000 2.595 414 W HA 0.053 4.714 4.660 0.002 0.000 0.257 414 W C 1.974 178.510 176.519 0.027 0.000 1.267 414 W CA 0.030 57.381 57.345 0.011 0.000 1.300 414 W CB 0.405 29.864 29.460 -0.001 0.000 1.120 414 W HN 0.582 nan 8.180 nan 0.000 0.618 415 Q N -0.299 119.618 119.800 0.194 0.000 2.269 415 Q HA -0.116 4.225 4.340 0.002 0.000 0.201 415 Q C 1.411 177.452 176.000 0.069 0.000 0.946 415 Q CA 0.925 56.800 55.803 0.120 0.000 0.877 415 Q CB -0.120 28.672 28.738 0.089 0.000 0.963 415 Q HN 0.182 nan 8.270 nan 0.000 0.472 416 D N 0.186 120.611 120.400 0.042 0.000 2.144 416 D HA -0.108 4.533 4.640 0.002 0.000 0.200 416 D C 1.937 178.269 176.300 0.054 0.000 0.978 416 D CA 0.779 54.794 54.000 0.026 0.000 0.833 416 D CB 0.102 40.900 40.800 -0.004 0.000 0.961 416 D HN 0.032 nan 8.370 nan 0.000 0.470 417 V N 0.805 120.755 119.914 0.059 0.000 2.233 417 V HA -0.194 3.927 4.120 0.002 0.000 0.247 417 V C 2.548 178.791 176.094 0.248 0.000 1.050 417 V CA 1.384 63.763 62.300 0.131 0.000 1.010 417 V CB -0.625 31.274 31.823 0.127 0.000 0.637 417 V HN 0.078 nan 8.190 nan 0.000 0.444 418 V N -0.479 119.542 119.914 0.179 0.000 2.626 418 V HA -0.214 3.907 4.120 0.002 0.000 0.252 418 V C 2.177 178.176 176.094 -0.159 0.000 1.067 418 V CA 1.848 64.141 62.300 -0.012 0.000 1.081 418 V CB -0.326 31.495 31.823 -0.004 0.000 0.686 418 V HN 0.658 nan 8.190 nan 0.000 0.468 419 Q N -0.631 119.135 119.800 -0.056 0.000 2.444 419 Q HA 0.064 4.405 4.340 0.002 0.000 0.206 419 Q C 0.677 176.637 176.000 -0.068 0.000 0.948 419 Q CA 0.031 55.788 55.803 -0.078 0.000 0.946 419 Q CB 0.107 28.826 28.738 -0.031 0.000 1.027 419 Q HN 0.581 nan 8.270 nan 0.000 0.513 420 K N -0.385 119.996 120.400 -0.031 0.000 3.209 420 K HA -0.242 4.079 4.320 0.002 0.000 0.289 420 K C 0.356 177.009 176.600 0.088 0.000 1.191 420 K CA 0.714 56.998 56.287 -0.003 0.000 0.851 420 K CB -0.665 31.722 32.500 -0.190 0.000 1.242 420 K HN 0.196 nan 8.250 nan 0.000 0.480 421 K N 0.367 120.818 120.400 0.085 0.000 2.418 421 K HA 0.089 4.411 4.320 0.002 0.000 0.195 421 K C 0.694 177.361 176.600 0.111 0.000 1.035 421 K CA 0.340 56.673 56.287 0.077 0.000 1.003 421 K CB 0.165 32.688 32.500 0.039 0.000 0.793 421 K HN 0.204 nan 8.250 nan 0.000 0.494 422 L N 2.198 123.531 121.223 0.182 0.000 2.349 422 L HA 0.135 4.476 4.340 0.002 0.000 0.275 422 L C -0.118 176.907 176.870 0.260 0.000 1.115 422 L CA -0.782 54.187 54.840 0.215 0.000 0.820 422 L CB 0.485 42.714 42.059 0.283 0.000 1.135 422 L HN 0.024 nan 8.230 nan 0.000 0.445 423 L N 6.730 127.992 121.223 0.065 0.000 2.281 423 L HA 0.422 4.763 4.340 0.002 0.000 0.285 423 L C -2.203 174.420 176.870 -0.411 0.000 1.074 423 L CA -1.398 53.388 54.840 -0.090 0.000 0.817 423 L CB 0.470 42.460 42.059 -0.114 0.000 1.168 423 L HN 0.281 nan 8.230 nan 0.000 0.434 424 P HA 0.126 nan 4.420 nan 0.000 0.265 424 P C -2.113 174.713 177.300 -0.789 0.000 1.193 424 P CA -0.810 61.623 63.100 -1.112 0.000 0.765 424 P CB 0.012 31.312 31.700 -0.667 0.000 0.823 425 P HA -0.023 nan 4.420 nan 0.000 0.225 425 P C -0.119 177.023 177.300 -0.265 0.000 1.156 425 P CA 1.012 63.820 63.100 -0.487 0.000 0.787 425 P CB 0.222 31.624 31.700 -0.495 0.000 0.802 426 F N 0.775 120.468 119.950 -0.429 0.000 2.507 426 F HA 0.518 5.046 4.527 0.002 0.000 0.328 426 F C -0.400 175.242 175.800 -0.263 0.000 1.136 426 F CA -1.428 56.395 58.000 -0.295 0.000 0.930 426 F CB 1.679 40.502 39.000 -0.295 0.000 1.166 426 F HN -0.422 nan 8.300 nan 0.000 0.436 427 K N 8.275 128.153 120.400 -0.870 0.000 2.293 427 K HA 0.484 4.805 4.320 0.002 0.000 0.267 427 K C -2.662 173.369 176.600 -0.948 0.000 1.010 427 K CA -2.107 53.758 56.287 -0.703 0.000 0.875 427 K CB 1.154 33.427 32.500 -0.378 0.000 1.106 427 K HN 0.308 nan 8.250 nan 0.000 0.450 428 P HA -0.098 nan 4.420 nan 0.000 0.260 428 P C -0.677 176.618 177.300 -0.008 0.000 1.172 428 P CA 0.261 63.177 63.100 -0.307 0.000 0.760 428 P CB 0.495 32.190 31.700 -0.009 0.000 0.773 429 Q N 1.944 121.883 119.800 0.232 0.000 2.414 429 Q HA 0.109 4.450 4.340 0.002 0.000 0.286 429 Q C 0.154 176.221 176.000 0.111 0.000 0.941 429 Q CA -0.219 55.660 55.803 0.127 0.000 0.951 429 Q CB -0.393 28.428 28.738 0.138 0.000 1.188 429 Q HN 0.347 nan 8.270 nan 0.000 0.418 430 V N -1.189 118.806 119.914 0.136 0.000 2.555 430 V HA 0.174 4.295 4.120 0.002 0.000 0.286 430 V C 1.410 177.525 176.094 0.036 0.000 1.044 430 V CA 0.196 62.541 62.300 0.075 0.000 1.026 430 V CB 0.877 32.772 31.823 0.121 0.000 0.981 430 V HN 0.352 nan 8.190 nan 0.000 0.480 431 T N 1.024 115.585 114.554 0.012 0.000 3.044 431 T HA 0.194 4.545 4.350 0.002 0.000 0.255 431 T C 0.853 175.553 174.700 -0.000 0.000 1.073 431 T CA 0.639 62.742 62.100 0.005 0.000 1.125 431 T CB -0.129 68.737 68.868 -0.002 0.000 0.908 431 T HN 1.240 nan 8.240 nan 0.000 0.480 432 S N -0.573 115.122 115.700 -0.008 0.000 2.732 432 S HA 0.544 5.015 4.470 0.002 0.000 0.293 432 S C 0.426 174.997 174.600 -0.048 0.000 1.159 432 S CA -0.877 57.304 58.200 -0.031 0.000 0.847 432 S CB 1.850 65.021 63.200 -0.049 0.000 1.169 432 S HN -0.046 nan 8.310 nan 0.000 0.501 433 E N 0.044 120.165 120.200 -0.131 0.000 2.216 433 E HA -0.003 4.348 4.350 0.002 0.000 0.192 433 E C 1.514 177.890 176.600 -0.373 0.000 0.988 433 E CA 0.749 57.013 56.400 -0.227 0.000 0.834 433 E CB 0.001 29.487 29.700 -0.357 0.000 0.772 433 E HN 0.463 nan 8.360 nan 0.000 0.479 434 V N 1.724 121.390 119.914 -0.414 0.000 3.577 434 V HA -0.025 4.096 4.120 0.002 0.000 0.294 434 V C 0.113 176.129 176.094 -0.130 0.000 1.317 434 V CA 0.077 62.165 62.300 -0.354 0.000 1.169 434 V CB -0.147 31.501 31.823 -0.292 0.000 1.011 434 V HN -0.020 nan 8.190 nan 0.000 0.426 435 D N 1.064 121.446 120.400 -0.029 0.000 2.383 435 D HA 0.097 4.738 4.640 0.002 0.000 0.252 435 D C 0.779 177.163 176.300 0.140 0.000 1.166 435 D CA 0.612 54.631 54.000 0.031 0.000 0.879 435 D CB 1.553 42.369 40.800 0.026 0.000 1.164 435 D HN 0.453 nan 8.370 nan 0.000 0.462 436 T N 0.595 115.210 114.554 0.102 0.000 3.415 436 T HA 0.166 4.517 4.350 0.002 0.000 0.282 436 T C 1.321 176.115 174.700 0.156 0.000 1.007 436 T CA -0.662 61.566 62.100 0.214 0.000 0.958 436 T CB -0.069 68.837 68.868 0.064 0.000 1.171 436 T HN 0.497 nan 8.240 nan 0.000 0.500 437 R N 0.193 120.671 120.500 -0.037 0.000 2.115 437 R HA -0.009 4.332 4.340 0.002 0.000 0.230 437 R C 0.576 176.668 176.300 -0.347 0.000 1.111 437 R CA 0.876 56.847 56.100 -0.215 0.000 0.976 437 R CB -0.847 29.214 30.300 -0.398 0.000 0.870 437 R HN 0.518 nan 8.270 nan 0.000 0.445 438 Y N 0.388 120.581 120.300 -0.179 0.000 2.596 438 Y HA 0.292 4.843 4.550 0.002 0.000 0.316 438 Y C -0.345 174.661 175.900 -1.491 0.000 1.156 438 Y CA -0.825 56.758 58.100 -0.861 0.000 1.300 438 Y CB 0.036 38.234 38.460 -0.436 0.000 1.130 438 Y HN -0.096 nan 8.280 nan 0.000 0.518 439 F N -0.989 118.566 119.950 -0.657 0.000 2.611 439 F HA 0.341 4.870 4.527 0.002 0.000 0.324 439 F C -0.073 175.651 175.800 -0.126 0.000 1.061 439 F CA -1.675 56.112 58.000 -0.355 0.000 0.954 439 F CB 1.025 40.006 39.000 -0.031 0.000 1.301 439 F HN -0.224 nan 8.300 nan 0.000 0.482 440 D N 0.854 121.481 120.400 0.377 0.000 2.345 440 D HA 0.115 4.756 4.640 0.002 0.000 0.247 440 D C 0.535 176.973 176.300 0.230 0.000 1.108 440 D CA 0.226 54.439 54.000 0.355 0.000 0.894 440 D CB 0.796 41.789 40.800 0.321 0.000 1.203 440 D HN 0.373 nan 8.370 nan 0.000 0.430 441 D N 1.375 121.859 120.400 0.138 0.000 2.182 441 D HA -0.188 4.453 4.640 0.002 0.000 0.201 441 D C 1.595 177.891 176.300 -0.008 0.000 0.986 441 D CA 0.767 54.809 54.000 0.071 0.000 0.847 441 D CB 0.042 40.871 40.800 0.050 0.000 0.942 441 D HN 0.635 nan 8.370 nan 0.000 0.467 442 E N -0.642 119.480 120.200 -0.130 0.000 2.136 442 E HA -0.232 4.119 4.350 0.002 0.000 0.202 442 E C 1.525 177.896 176.600 -0.381 0.000 1.019 442 E CA 1.277 57.465 56.400 -0.354 0.000 0.819 442 E CB -0.069 29.238 29.700 -0.655 0.000 0.739 442 E HN 0.352 nan 8.360 nan 0.000 0.458 443 F N -0.689 119.321 119.950 0.100 0.000 2.419 443 F HA 0.027 4.555 4.527 0.001 0.000 0.283 443 F C 2.807 178.642 175.800 0.058 0.000 1.044 443 F CA 0.760 58.810 58.000 0.083 0.000 1.376 443 F CB -0.483 38.581 39.000 0.106 0.000 1.131 443 F HN 0.030 nan 8.300 nan 0.000 0.585 444 T N -1.348 113.352 114.554 0.243 0.000 2.962 444 T HA -0.029 4.323 4.350 0.002 0.000 0.270 444 T C 1.887 176.639 174.700 0.086 0.000 1.088 444 T CA 0.895 63.076 62.100 0.135 0.000 1.127 444 T CB -0.476 68.460 68.868 0.113 0.000 0.883 444 T HN 0.204 nan 8.240 nan 0.000 0.493 445 A N 0.938 123.803 122.820 0.075 0.000 2.067 445 A HA 0.153 4.474 4.320 0.002 0.000 0.217 445 A C 1.415 179.028 177.584 0.050 0.000 1.156 445 A CA 0.082 52.148 52.037 0.049 0.000 0.683 445 A CB -0.385 18.634 19.000 0.031 0.000 0.808 445 A HN 0.667 nan 8.150 nan 0.000 0.455 446 Q N 0.944 120.784 119.800 0.067 0.000 2.394 446 Q HA 0.346 4.687 4.340 0.002 0.000 0.248 446 Q C 0.568 176.602 176.000 0.058 0.000 0.992 446 Q CA 0.039 55.881 55.803 0.064 0.000 0.888 446 Q CB 0.739 29.531 28.738 0.090 0.000 1.257 446 Q HN 0.596 nan 8.270 nan 0.000 0.462 447 S N 1.395 117.123 115.700 0.047 0.000 2.641 447 S HA 0.586 5.057 4.470 0.002 0.000 0.261 447 S C 0.246 174.872 174.600 0.044 0.000 1.257 447 S CA -0.738 57.487 58.200 0.042 0.000 0.983 447 S CB 0.376 63.596 63.200 0.032 0.000 0.990 447 S HN 0.572 nan 8.310 nan 0.000 0.572 469 H N 0.531 119.682 119.070 0.134 0.000 2.458 469 H HA 0.642 5.198 4.556 0.001 0.000 0.330 469 H C -0.973 174.481 175.328 0.210 0.000 1.111 469 H CA -0.554 55.596 56.048 0.170 0.000 1.245 469 H CB 0.664 30.487 29.762 0.101 0.000 1.456 469 H HN 0.321 nan 8.280 nan 0.000 0.488 470 F N 7.182 126.758 119.950 -0.623 0.000 2.371 470 F HA 0.280 4.807 4.527 -0.000 0.000 0.363 470 F C -1.826 173.697 175.800 -0.461 0.000 1.122 470 F CA -2.086 55.642 58.000 -0.453 0.000 1.129 470 F CB 1.198 39.893 39.000 -0.509 0.000 1.173 470 F HN 0.516 nan 8.300 nan 0.000 0.489 471 P HA 0.029 nan 4.420 nan 0.000 0.276 471 P C -0.466 176.928 177.300 0.157 0.000 1.244 471 P CA -0.040 63.124 63.100 0.107 0.000 0.801 471 P CB 1.213 32.981 31.700 0.113 0.000 1.006 472 Q N -1.639 118.275 119.800 0.189 0.000 2.465 472 Q HA -0.192 4.149 4.340 0.002 0.000 0.248 472 Q C -0.484 175.657 176.000 0.236 0.000 0.819 472 Q CA 0.845 56.756 55.803 0.180 0.000 1.219 472 Q CB -1.927 26.890 28.738 0.133 0.000 1.472 472 Q HN 0.535 nan 8.270 nan 0.000 0.630 473 F N 0.449 120.445 119.950 0.077 0.000 2.808 473 F HA 0.292 4.821 4.527 0.004 0.000 0.257 473 F C 0.450 176.324 175.800 0.124 0.000 1.286 473 F CA 0.592 58.626 58.000 0.058 0.000 0.999 473 F CB 0.474 39.458 39.000 -0.027 0.000 2.005 473 F HN 0.051 nan 8.300 nan 0.000 0.528 474 D N 0.333 120.920 120.400 0.312 0.000 2.697 474 D HA -0.292 4.349 4.640 0.002 0.000 0.235 474 D C -1.271 175.171 176.300 0.237 0.000 1.167 474 D CA 0.900 55.075 54.000 0.292 0.000 0.656 474 D CB -1.665 39.323 40.800 0.313 0.000 1.025 474 D HN 0.381 nan 8.370 nan 0.000 0.419 475 Y N -0.367 119.966 120.300 0.056 0.000 2.496 475 Y HA 0.600 5.151 4.550 0.001 0.000 0.331 475 Y C -0.307 175.671 175.900 0.130 0.000 1.140 475 Y CA -0.630 57.503 58.100 0.055 0.000 1.166 475 Y CB 1.566 40.015 38.460 -0.020 0.000 1.249 475 Y HN -0.058 nan 8.280 nan 0.000 0.479 476 S N 2.714 117.916 115.700 -0.829 0.000 2.547 476 S HA 0.569 5.040 4.470 0.002 0.000 0.281 476 S C 0.178 174.178 174.600 -1.000 0.000 1.118 476 S CA -0.298 57.546 58.200 -0.594 0.000 0.947 476 S CB 1.672 64.806 63.200 -0.110 0.000 1.053 476 S HN 0.946 nan 8.310 nan 0.000 0.482 477 A N 1.886 124.350 122.820 -0.593 0.000 2.014 477 A HA 0.016 4.337 4.320 0.002 0.000 0.218 477 A C 1.926 179.405 177.584 -0.175 0.000 1.163 477 A CA 1.418 53.284 52.037 -0.284 0.000 0.652 477 A CB -0.486 18.445 19.000 -0.114 0.000 0.808 477 A HN 0.628 nan 8.150 nan 0.000 0.449 478 S N -0.485 115.118 115.700 -0.162 0.000 2.428 478 S HA 0.052 4.523 4.470 0.002 0.000 0.230 478 S C 1.628 176.184 174.600 -0.073 0.000 1.014 478 S CA 1.096 59.248 58.200 -0.080 0.000 0.957 478 S CB -0.259 62.919 63.200 -0.036 0.000 0.784 478 S HN 0.589 nan 8.310 nan 0.000 0.499 479 I N -0.339 120.160 120.570 -0.119 0.000 2.927 479 I HA 0.140 4.311 4.170 0.002 0.000 0.268 479 I C 1.068 177.148 176.117 -0.063 0.000 1.153 479 I CA 0.579 61.830 61.300 -0.083 0.000 1.459 479 I CB 0.181 38.131 38.000 -0.083 0.000 1.149 479 I HN 0.012 nan 8.210 nan 0.000 0.443 480 R N 0.000 120.435 120.500 -0.108 0.000 2.786 480 R HA 0.000 4.341 4.340 0.002 0.000 0.208 480 R CA 0.000 56.124 56.100 0.041 0.000 0.921 480 R CB 0.000 30.395 30.300 0.158 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535