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 3e88_1_B 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 QSITIXXXXX 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 0.000 176.503 176.600 -0.161 0.000 0.988 146 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 146 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 147 V N 3.072 122.835 119.914 -0.252 0.000 2.607 147 V HA 0.507 4.621 4.120 -0.010 0.000 0.289 147 V C 0.440 176.128 176.094 -0.677 0.000 1.053 147 V CA -0.045 61.944 62.300 -0.518 0.000 0.996 147 V CB 1.183 32.565 31.823 -0.736 0.000 0.995 147 V HN 0.969 nan 8.190 nan 0.000 0.476 148 T N 1.172 115.363 114.554 -0.606 0.000 2.831 148 T HA 0.503 4.847 4.350 -0.010 0.000 0.287 148 T C 0.597 175.198 174.700 -0.165 0.000 1.070 148 T CA -0.774 61.116 62.100 -0.350 0.000 1.010 148 T CB 1.544 70.345 68.868 -0.113 0.000 1.264 148 T HN 0.293 nan 8.240 nan 0.000 0.532 149 M N 1.947 121.640 119.600 0.156 0.000 2.086 149 M HA 0.008 4.482 4.480 -0.010 0.000 0.261 149 M C 1.682 178.221 176.300 0.398 0.000 1.067 149 M CA 1.798 57.328 55.300 0.384 0.000 1.116 149 M CB -0.736 32.034 32.600 0.284 0.000 1.348 149 M HN 0.814 nan 8.290 nan 0.000 0.407 150 N N -0.967 117.852 118.700 0.197 0.000 2.485 150 N HA -0.086 4.648 4.740 -0.010 0.000 0.199 150 N C -0.038 175.484 175.510 0.020 0.000 1.236 150 N CA 0.583 53.726 53.050 0.155 0.000 0.852 150 N CB -0.853 37.683 38.487 0.081 0.000 1.018 150 N HN 0.371 nan 8.380 nan 0.000 0.457 151 D N -0.488 119.858 120.400 -0.090 0.000 2.340 151 D HA 0.092 4.726 4.640 -0.010 0.000 0.220 151 D C -0.601 175.257 176.300 -0.737 0.000 1.039 151 D CA 0.366 54.092 54.000 -0.457 0.000 0.866 151 D CB 0.115 40.487 40.800 -0.712 0.000 0.913 151 D HN 0.248 nan 8.370 nan 0.000 0.523 152 F N 0.593 120.505 119.950 -0.064 0.000 2.576 152 F HA 0.262 4.783 4.527 -0.010 0.000 0.313 152 F C 0.411 176.074 175.800 -0.228 0.000 1.078 152 F CA -1.235 56.649 58.000 -0.194 0.000 0.921 152 F CB 1.605 40.391 39.000 -0.357 0.000 1.232 152 F HN -0.375 nan 8.300 nan 0.000 0.459 153 D N 0.817 121.191 120.400 -0.044 0.000 2.264 153 D HA 0.197 4.831 4.640 -0.010 0.000 0.249 153 D C -1.177 175.003 176.300 -0.200 0.000 1.070 153 D CA 0.071 54.065 54.000 -0.009 0.000 0.912 153 D CB 1.373 42.192 40.800 0.031 0.000 1.193 153 D HN 0.347 nan 8.370 nan 0.000 0.427 154 Y N 0.959 121.324 120.300 0.107 0.000 2.328 154 Y HA 0.240 4.784 4.550 -0.009 0.000 0.333 154 Y C 0.935 176.869 175.900 0.057 0.000 0.958 154 Y CA -0.513 57.635 58.100 0.080 0.000 1.167 154 Y CB 1.353 39.856 38.460 0.071 0.000 1.151 154 Y HN 0.172 nan 8.280 nan 0.000 0.470 155 L N 1.554 122.853 121.223 0.126 0.000 2.453 155 L HA 0.386 4.720 4.340 -0.010 0.000 0.190 155 L C 0.028 176.926 176.870 0.048 0.000 1.093 155 L CA 0.310 55.194 54.840 0.074 0.000 0.834 155 L CB 0.348 42.429 42.059 0.038 0.000 1.090 155 L HN 0.324 nan 8.230 nan 0.000 0.489 156 K N 0.566 120.973 120.400 0.010 0.000 2.523 156 K HA 0.406 4.721 4.320 -0.010 0.000 0.257 156 K C -1.627 174.966 176.600 -0.012 0.000 0.932 156 K CA -0.811 55.474 56.287 -0.003 0.000 0.812 156 K CB 3.124 35.596 32.500 -0.046 0.000 1.326 156 K HN -0.169 nan 8.250 nan 0.000 0.433 157 L N 4.024 125.267 121.223 0.033 0.000 2.361 157 L HA 0.171 4.505 4.340 -0.010 0.000 0.278 157 L C 0.255 177.131 176.870 0.011 0.000 1.113 157 L CA 0.425 55.294 54.840 0.048 0.000 0.849 157 L CB 0.169 42.302 42.059 0.124 0.000 1.155 157 L HN 0.734 nan 8.230 nan 0.000 0.452 158 L N 4.463 125.620 121.223 -0.109 0.000 2.253 158 L HA 0.413 4.747 4.340 -0.010 0.000 0.205 158 L C 1.038 177.788 176.870 -0.200 0.000 1.078 158 L CA 0.470 55.157 54.840 -0.255 0.000 0.805 158 L CB -0.295 41.474 42.059 -0.482 0.000 0.963 158 L HN 0.779 nan 8.230 nan 0.000 0.459 159 G N -0.355 108.272 108.800 -0.288 0.000 2.718 159 G HA2 0.459 4.413 3.960 -0.010 0.000 0.295 159 G HA3 0.459 4.413 3.960 -0.010 0.000 0.295 159 G C -1.798 172.905 174.900 -0.328 0.000 1.421 159 G CA -0.361 44.349 45.100 -0.649 0.000 0.902 159 G HN -0.241 nan 8.290 nan 0.000 0.501 160 K N -0.173 120.045 120.400 -0.304 0.000 2.422 160 K HA 0.725 5.039 4.320 -0.010 0.000 0.251 160 K C -0.208 176.437 176.600 0.074 0.000 0.933 160 K CA -0.638 55.676 56.287 0.044 0.000 0.798 160 K CB 2.443 35.098 32.500 0.258 0.000 1.238 160 K HN 0.768 nan 8.250 nan 0.000 0.428 161 G N -0.530 108.330 108.800 0.100 0.000 3.042 161 G HA2 0.253 4.207 3.960 -0.010 0.000 0.278 161 G HA3 0.253 4.207 3.960 -0.010 0.000 0.278 161 G C 0.463 175.459 174.900 0.160 0.000 1.371 161 G CA -0.441 44.741 45.100 0.136 0.000 1.009 161 G HN 0.556 nan 8.290 nan 0.000 0.523 162 T N -2.141 112.533 114.554 0.201 0.000 3.081 162 T HA 0.148 4.492 4.350 -0.010 0.000 0.255 162 T C 1.493 176.209 174.700 0.027 0.000 1.113 162 T CA 0.605 62.766 62.100 0.102 0.000 1.082 162 T CB -0.157 68.742 68.868 0.053 0.000 0.939 162 T HN 0.237 nan 8.240 nan 0.000 0.506 163 F N 1.727 121.694 119.950 0.028 0.000 2.446 163 F HA 0.495 5.016 4.527 -0.009 0.000 0.292 163 F C 1.856 177.666 175.800 0.017 0.000 1.096 163 F CA 0.453 58.467 58.000 0.025 0.000 1.438 163 F CB 0.305 39.322 39.000 0.030 0.000 1.107 163 F HN 0.499 nan 8.300 nan 0.000 0.546 164 G N -0.249 108.677 108.800 0.211 0.000 2.512 164 G HA2 0.400 4.354 3.960 -0.010 0.000 0.186 164 G HA3 0.400 4.354 3.960 -0.010 0.000 0.186 164 G C -1.624 173.333 174.900 0.096 0.000 1.189 164 G CA -0.731 44.440 45.100 0.119 0.000 0.994 164 G HN 0.034 nan 8.290 nan 0.000 0.506 165 K N -1.300 119.144 120.400 0.072 0.000 2.555 165 K HA 0.756 5.070 4.320 -0.010 0.000 0.279 165 K C -1.820 174.806 176.600 0.043 0.000 0.986 165 K CA -0.894 55.425 56.287 0.054 0.000 0.880 165 K CB 2.343 34.878 32.500 0.059 0.000 1.474 165 K HN 0.504 nan 8.250 nan 0.000 0.433 166 V N 2.103 122.026 119.914 0.016 0.000 2.540 166 V HA 0.546 4.660 4.120 -0.010 0.000 0.302 166 V C -0.580 175.517 176.094 0.005 0.000 1.035 166 V CA -0.703 61.607 62.300 0.017 0.000 0.873 166 V CB 1.388 33.212 31.823 0.001 0.000 0.992 166 V HN 0.654 nan 8.190 nan 0.000 0.428 167 I N 4.318 124.902 120.570 0.024 0.000 2.647 167 I HA 0.371 4.536 4.170 -0.010 0.000 0.295 167 I C -0.906 175.186 176.117 -0.041 0.000 1.078 167 I CA -0.962 60.348 61.300 0.017 0.000 1.048 167 I CB 2.310 40.389 38.000 0.133 0.000 1.239 167 I HN 0.433 nan 8.210 nan 0.000 0.421 168 L N 7.982 129.130 121.223 -0.125 0.000 2.418 168 L HA 0.399 4.733 4.340 -0.010 0.000 0.274 168 L C -0.302 176.506 176.870 -0.104 0.000 1.135 168 L CA 0.280 54.986 54.840 -0.223 0.000 0.870 168 L CB 0.691 42.520 42.059 -0.383 0.000 1.154 168 L HN 0.408 nan 8.230 nan 0.000 0.462 169 V N 3.070 122.942 119.914 -0.070 0.000 2.914 169 V HA 0.696 4.810 4.120 -0.010 0.000 0.314 169 V C -0.463 175.680 176.094 0.081 0.000 1.084 169 V CA -1.093 61.168 62.300 -0.065 0.000 0.963 169 V CB 1.779 33.464 31.823 -0.231 0.000 1.025 169 V HN 0.867 nan 8.190 nan 0.000 0.432 170 R N 1.691 122.214 120.500 0.038 0.000 2.338 170 R HA 0.436 4.770 4.340 -0.010 0.000 0.317 170 R C -0.131 176.210 176.300 0.069 0.000 0.968 170 R CA -0.397 55.650 56.100 -0.089 0.000 0.849 170 R CB 1.424 31.568 30.300 -0.260 0.000 1.128 170 R HN 1.012 nan 8.270 nan 0.000 0.448 171 E N 3.849 124.141 120.200 0.153 0.000 2.265 171 E HA -0.024 4.320 4.350 -0.010 0.000 0.272 171 E C 0.087 176.614 176.600 -0.121 0.000 1.067 171 E CA 0.044 56.477 56.400 0.055 0.000 0.900 171 E CB 0.822 30.665 29.700 0.238 0.000 1.017 171 E HN 0.576 nan 8.360 nan 0.000 0.431 172 K N 3.156 123.425 120.400 -0.219 0.000 2.032 172 K HA -0.200 4.114 4.320 -0.010 0.000 0.209 172 K C 1.758 178.278 176.600 -0.133 0.000 1.048 172 K CA 1.504 57.694 56.287 -0.162 0.000 0.927 172 K CB -0.077 32.321 32.500 -0.170 0.000 0.712 172 K HN 0.558 nan 8.250 nan 0.000 0.441 173 A N 0.810 123.536 122.820 -0.156 0.000 2.119 173 A HA -0.098 4.216 4.320 -0.010 0.000 0.217 173 A C 1.979 179.528 177.584 -0.059 0.000 1.153 173 A CA 1.832 53.805 52.037 -0.107 0.000 0.692 173 A CB -0.424 18.501 19.000 -0.125 0.000 0.799 173 A HN 0.505 nan 8.150 nan 0.000 0.458 174 T N -6.751 107.777 114.554 -0.043 0.000 2.954 174 T HA 0.420 4.765 4.350 -0.010 0.000 0.252 174 T C 1.441 176.115 174.700 -0.043 0.000 0.983 174 T CA 1.083 63.175 62.100 -0.012 0.000 0.941 174 T CB 0.207 69.105 68.868 0.050 0.000 1.141 174 T HN 1.616 nan 8.240 nan 0.000 0.500 175 G N 1.941 110.685 108.800 -0.094 0.000 2.162 175 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.260 175 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.260 175 G C 0.116 174.820 174.900 -0.326 0.000 0.976 175 G CA 0.096 45.090 45.100 -0.178 0.000 0.655 175 G HN 0.715 nan 8.290 nan 0.000 0.533 176 R N -0.872 119.497 120.500 -0.218 0.000 2.500 176 R HA 0.584 4.918 4.340 -0.010 0.000 0.277 176 R C -0.511 175.556 176.300 -0.389 0.000 1.026 176 R CA -0.588 55.361 56.100 -0.252 0.000 1.058 176 R CB 0.627 30.872 30.300 -0.092 0.000 1.078 176 R HN 0.235 nan 8.270 nan 0.000 0.509 177 Y N 1.308 121.481 120.300 -0.212 0.000 2.323 177 Y HA 0.333 4.877 4.550 -0.010 0.000 0.331 177 Y C -0.399 175.278 175.900 -0.372 0.000 1.092 177 Y CA -0.169 57.825 58.100 -0.177 0.000 1.150 177 Y CB 1.025 39.414 38.460 -0.118 0.000 1.200 177 Y HN 0.429 nan 8.280 nan 0.000 0.472 178 Y N 0.156 120.561 120.300 0.175 0.000 2.615 178 Y HA 0.715 5.259 4.550 -0.010 0.000 0.341 178 Y C -0.442 175.493 175.900 0.058 0.000 1.089 178 Y CA -1.639 56.554 58.100 0.155 0.000 1.049 178 Y CB 1.689 40.236 38.460 0.144 0.000 1.296 178 Y HN 0.588 nan 8.280 nan 0.000 0.470 179 A N 2.312 125.317 122.820 0.308 0.000 2.312 179 A HA 0.750 5.064 4.320 -0.010 0.000 0.326 179 A C -0.938 176.722 177.584 0.127 0.000 1.172 179 A CA -0.605 51.538 52.037 0.177 0.000 0.821 179 A CB 0.758 19.915 19.000 0.262 0.000 1.166 179 A HN 0.763 nan 8.150 nan 0.000 0.493 180 M N 2.796 122.429 119.600 0.054 0.000 2.197 180 M HA 0.371 4.845 4.480 -0.010 0.000 0.301 180 M C -0.766 175.576 176.300 0.071 0.000 0.987 180 M CA -0.402 54.916 55.300 0.030 0.000 0.921 180 M CB 1.265 33.823 32.600 -0.071 0.000 1.569 180 M HN 0.716 nan 8.290 nan 0.000 0.431 181 K N 6.181 126.654 120.400 0.121 0.000 2.253 181 K HA 0.513 4.827 4.320 -0.010 0.000 0.277 181 K C -1.502 175.184 176.600 0.143 0.000 1.053 181 K CA -0.310 56.061 56.287 0.140 0.000 0.892 181 K CB 0.655 33.253 32.500 0.162 0.000 1.102 181 K HN 0.742 nan 8.250 nan 0.000 0.469 182 I N 7.171 127.790 120.570 0.080 0.000 2.359 182 I HA 0.231 4.395 4.170 -0.010 0.000 0.284 182 I C -0.508 175.629 176.117 0.034 0.000 1.018 182 I CA -0.716 60.598 61.300 0.022 0.000 1.173 182 I CB 0.928 38.936 38.000 0.013 0.000 1.326 182 I HN 0.424 nan 8.210 nan 0.000 0.462 183 L N 5.930 127.163 121.223 0.017 0.000 2.344 183 L HA 0.582 4.916 4.340 -0.010 0.000 0.272 183 L C 0.226 177.071 176.870 -0.041 0.000 1.035 183 L CA -0.930 53.935 54.840 0.042 0.000 0.807 183 L CB 1.190 43.306 42.059 0.096 0.000 1.237 183 L HN 0.495 nan 8.230 nan 0.000 0.442 184 R N 1.441 121.940 120.500 -0.003 0.000 2.221 184 R HA 0.204 4.538 4.340 -0.010 0.000 0.327 184 R C 0.592 176.866 176.300 -0.043 0.000 1.033 184 R CA -0.514 55.557 56.100 -0.047 0.000 0.887 184 R CB 1.548 31.832 30.300 -0.026 0.000 1.057 184 R HN 0.575 nan 8.270 nan 0.000 0.455 185 K N 1.820 122.159 120.400 -0.103 0.000 2.074 185 K HA -0.267 4.047 4.320 -0.010 0.000 0.209 185 K C 1.644 178.274 176.600 0.049 0.000 1.048 185 K CA 1.659 57.917 56.287 -0.049 0.000 0.926 185 K CB 0.120 32.588 32.500 -0.052 0.000 0.713 185 K HN 0.590 nan 8.250 nan 0.000 0.444 186 E N 0.672 120.879 120.200 0.012 0.000 2.058 186 E HA -0.195 4.149 4.350 -0.010 0.000 0.194 186 E C 1.893 178.502 176.600 0.015 0.000 0.997 186 E CA 1.348 57.759 56.400 0.018 0.000 0.801 186 E CB 0.151 29.850 29.700 -0.002 0.000 0.746 186 E HN 0.047 nan 8.360 nan 0.000 0.450 187 V N 1.024 120.934 119.914 -0.006 0.000 2.427 187 V HA -0.245 3.869 4.120 -0.010 0.000 0.248 187 V C 2.288 178.382 176.094 -0.001 0.000 1.051 187 V CA 1.506 63.773 62.300 -0.054 0.000 1.048 187 V CB -0.370 31.377 31.823 -0.127 0.000 0.666 187 V HN 0.331 nan 8.190 nan 0.000 0.456 188 I N -0.273 120.366 120.570 0.116 0.000 2.142 188 I HA -0.249 3.915 4.170 -0.010 0.000 0.240 188 I C 2.326 178.554 176.117 0.184 0.000 1.078 188 I CA 1.871 63.312 61.300 0.235 0.000 1.343 188 I CB -0.338 37.824 38.000 0.269 0.000 1.046 188 I HN 0.212 nan 8.210 nan 0.000 0.405 189 I N 0.895 121.560 120.570 0.159 0.000 2.208 189 I HA -0.306 3.859 4.170 -0.010 0.000 0.245 189 I C 2.782 178.935 176.117 0.060 0.000 1.097 189 I CA 1.376 62.739 61.300 0.105 0.000 1.363 189 I CB -0.473 37.579 38.000 0.087 0.000 1.051 189 I HN 0.209 nan 8.210 nan 0.000 0.413 190 A N 0.628 123.474 122.820 0.042 0.000 1.933 190 A HA -0.190 4.125 4.320 -0.010 0.000 0.218 190 A C 2.178 179.775 177.584 0.021 0.000 1.175 190 A CA 1.483 53.530 52.037 0.017 0.000 0.628 190 A CB -0.343 18.653 19.000 -0.008 0.000 0.814 190 A HN 0.356 nan 8.150 nan 0.000 0.444 191 K N -0.962 119.462 120.400 0.038 0.000 2.444 191 K HA 0.031 4.345 4.320 -0.010 0.000 0.193 191 K C -0.064 176.591 176.600 0.092 0.000 1.024 191 K CA 0.471 56.797 56.287 0.064 0.000 1.077 191 K CB 0.189 32.741 32.500 0.086 0.000 0.833 191 K HN 0.365 nan 8.250 nan 0.000 0.517 192 D N 1.887 122.332 120.400 0.075 0.000 2.699 192 D HA -0.152 4.482 4.640 -0.010 0.000 0.239 192 D C -0.677 175.655 176.300 0.053 0.000 1.136 192 D CA 0.638 54.667 54.000 0.049 0.000 0.668 192 D CB -0.739 40.074 40.800 0.023 0.000 1.060 192 D HN 0.156 nan 8.370 nan 0.000 0.429 193 E N -0.220 120.054 120.200 0.123 0.000 2.939 193 E HA 0.177 4.521 4.350 -0.010 0.000 0.215 193 E C 1.425 178.132 176.600 0.179 0.000 1.025 193 E CA -0.168 56.319 56.400 0.146 0.000 1.259 193 E CB 0.594 30.468 29.700 0.291 0.000 1.228 193 E HN 0.252 nan 8.360 nan 0.000 0.443 194 V N 0.044 120.033 119.914 0.125 0.000 2.379 194 V HA -0.117 3.997 4.120 -0.010 0.000 0.243 194 V C 2.366 178.562 176.094 0.171 0.000 1.035 194 V CA 1.748 64.166 62.300 0.195 0.000 1.035 194 V CB -0.428 31.397 31.823 0.003 0.000 0.673 194 V HN 0.354 nan 8.190 nan 0.000 0.457 195 A N -0.392 122.453 122.820 0.041 0.000 1.883 195 A HA -0.297 4.017 4.320 -0.010 0.000 0.217 195 A C 2.014 179.680 177.584 0.137 0.000 1.186 195 A CA 2.346 54.406 52.037 0.037 0.000 0.624 195 A CB -0.993 17.967 19.000 -0.067 0.000 0.822 195 A HN 0.725 nan 8.150 nan 0.000 0.444 196 H N -1.086 118.039 119.070 0.092 0.000 2.353 196 H HA -0.095 4.455 4.556 -0.009 0.000 0.300 196 H C 2.324 177.715 175.328 0.106 0.000 1.090 196 H CA 1.452 57.540 56.048 0.066 0.000 1.327 196 H CB -0.016 29.762 29.762 0.026 0.000 1.383 196 H HN 0.505 nan 8.280 nan 0.000 0.508 197 T N 0.091 114.830 114.554 0.308 0.000 2.821 197 T HA -0.104 4.240 4.350 -0.010 0.000 0.267 197 T C 2.282 177.245 174.700 0.439 0.000 1.046 197 T CA 0.964 63.277 62.100 0.355 0.000 1.139 197 T CB -0.273 68.818 68.868 0.372 0.000 0.871 197 T HN 0.085 nan 8.240 nan 0.000 0.454 198 V N 1.814 121.977 119.914 0.415 0.000 2.343 198 V HA -0.187 3.927 4.120 -0.010 0.000 0.247 198 V C 2.806 179.001 176.094 0.167 0.000 1.051 198 V CA 1.952 64.466 62.300 0.356 0.000 1.036 198 V CB -1.229 30.777 31.823 0.304 0.000 0.654 198 V HN 0.513 nan 8.190 nan 0.000 0.451 199 T N -0.411 114.235 114.554 0.153 0.000 2.665 199 T HA -0.295 4.049 4.350 -0.010 0.000 0.268 199 T C 1.865 176.595 174.700 0.050 0.000 1.035 199 T CA 1.982 64.135 62.100 0.089 0.000 1.151 199 T CB -0.287 68.647 68.868 0.111 0.000 0.862 199 T HN 0.662 nan 8.240 nan 0.000 0.438 200 E N 0.392 120.643 120.200 0.084 0.000 2.097 200 E HA -0.185 4.159 4.350 -0.010 0.000 0.196 200 E C 2.388 178.983 176.600 -0.009 0.000 1.000 200 E CA 1.434 57.860 56.400 0.043 0.000 0.804 200 E CB -0.182 29.525 29.700 0.011 0.000 0.740 200 E HN 0.398 nan 8.360 nan 0.000 0.454 201 S N -0.147 115.559 115.700 0.011 0.000 2.345 201 S HA -0.149 4.315 4.470 -0.010 0.000 0.219 201 S C 2.075 176.531 174.600 -0.240 0.000 1.031 201 S CA 1.289 59.388 58.200 -0.168 0.000 0.984 201 S CB -0.261 62.530 63.200 -0.682 0.000 0.874 201 S HN 0.293 nan 8.310 nan 0.000 0.451 202 R N 0.258 120.653 120.500 -0.176 0.000 2.091 202 R HA -0.075 4.259 4.340 -0.010 0.000 0.238 202 R C 2.084 178.283 176.300 -0.170 0.000 1.136 202 R CA 1.824 57.831 56.100 -0.156 0.000 0.959 202 R CB -0.539 29.720 30.300 -0.068 0.000 0.856 202 R HN 0.375 nan 8.270 nan 0.000 0.437 203 V N 1.069 120.896 119.914 -0.146 0.000 2.295 203 V HA -0.241 3.874 4.120 -0.010 0.000 0.246 203 V C 2.309 178.241 176.094 -0.270 0.000 1.049 203 V CA 1.733 63.934 62.300 -0.165 0.000 1.024 203 V CB -0.368 31.387 31.823 -0.113 0.000 0.648 203 V HN 0.356 nan 8.190 nan 0.000 0.447 204 L N -0.546 120.466 121.223 -0.352 0.000 2.131 204 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 204 L C 2.626 179.271 176.870 -0.375 0.000 1.092 204 L CA 1.394 55.993 54.840 -0.403 0.000 0.759 204 L CB -0.522 41.326 42.059 -0.353 0.000 0.903 204 L HN 0.399 nan 8.230 nan 0.000 0.435 205 Q N -0.241 119.271 119.800 -0.480 0.000 2.291 205 Q HA -0.180 4.154 4.340 -0.010 0.000 0.206 205 Q C 1.343 177.127 176.000 -0.359 0.000 0.976 205 Q CA 1.617 56.967 55.803 -0.754 0.000 0.875 205 Q CB -0.038 28.252 28.738 -0.747 0.000 0.927 205 Q HN 0.660 nan 8.270 nan 0.000 0.450 206 N N -0.879 117.698 118.700 -0.205 0.000 2.397 206 N HA -0.014 4.720 4.740 -0.010 0.000 0.190 206 N C -0.207 175.293 175.510 -0.017 0.000 1.099 206 N CA 0.312 53.314 53.050 -0.080 0.000 0.876 206 N CB 0.727 39.175 38.487 -0.065 0.000 1.143 206 N HN 0.080 nan 8.380 nan 0.000 0.468 207 T N -0.149 114.384 114.554 -0.035 0.000 2.916 207 T HA 0.361 4.705 4.350 -0.010 0.000 0.303 207 T C 0.002 174.760 174.700 0.097 0.000 1.025 207 T CA -0.185 61.975 62.100 0.101 0.000 1.142 207 T CB 1.229 70.122 68.868 0.043 0.000 0.947 207 T HN -0.017 nan 8.240 nan 0.000 0.544 208 R N 1.337 121.938 120.500 0.168 0.000 2.510 208 R HA 0.463 4.797 4.340 -0.010 0.000 0.294 208 R C -1.328 174.830 176.300 -0.237 0.000 1.056 208 R CA -0.564 55.529 56.100 -0.012 0.000 0.918 208 R CB 0.967 31.263 30.300 -0.006 0.000 1.187 208 R HN 0.898 nan 8.270 nan 0.000 0.437 209 H N 4.015 122.866 119.070 -0.365 0.000 3.112 209 H HA 0.196 4.747 4.556 -0.010 0.000 0.347 209 H C -2.207 172.892 175.328 -0.381 0.000 1.188 209 H CA -1.633 54.093 56.048 -0.536 0.000 1.240 209 H CB 2.540 31.865 29.762 -0.729 0.000 1.920 209 H HN 0.334 nan 8.280 nan 0.000 0.535 210 P HA -0.082 nan 4.420 nan 0.000 0.219 210 P C 0.554 177.651 177.300 -0.339 0.000 1.146 210 P CA 1.090 63.800 63.100 -0.649 0.000 0.808 210 P CB 0.064 31.110 31.700 -1.089 0.000 0.779 211 F N -0.825 119.234 119.950 0.183 0.000 2.684 211 F HA 0.338 4.848 4.527 -0.029 0.000 0.298 211 F C 0.886 176.769 175.800 0.137 0.000 1.120 211 F CA -0.791 57.307 58.000 0.162 0.000 1.332 211 F CB -0.527 38.567 39.000 0.157 0.000 0.986 211 F HN -0.237 nan 8.300 nan 0.000 0.524 212 L N 0.168 121.545 121.223 0.256 0.000 2.341 212 L HA 0.433 4.768 4.340 -0.010 0.000 0.278 212 L C 0.313 177.302 176.870 0.198 0.000 1.005 212 L CA -0.735 54.250 54.840 0.242 0.000 0.818 212 L CB 1.799 43.985 42.059 0.211 0.000 1.259 212 L HN -0.131 nan 8.230 nan 0.000 0.418 213 T N 2.583 117.290 114.554 0.254 0.000 2.831 213 T HA 0.223 4.567 4.350 -0.010 0.000 0.291 213 T C 0.413 175.190 174.700 0.129 0.000 0.981 213 T CA -0.284 61.938 62.100 0.203 0.000 1.174 213 T CB 0.658 69.674 68.868 0.247 0.000 0.929 213 T HN 0.637 nan 8.240 nan 0.000 0.532 214 A N 3.709 126.594 122.820 0.108 0.000 2.363 214 A HA 0.567 4.881 4.320 -0.010 0.000 0.270 214 A C -0.104 177.536 177.584 0.094 0.000 1.121 214 A CA -0.663 51.418 52.037 0.073 0.000 0.800 214 A CB 0.241 19.287 19.000 0.076 0.000 1.052 214 A HN 0.728 nan 8.150 nan 0.000 0.493 215 L N 2.189 123.454 121.223 0.069 0.000 2.264 215 L HA 0.459 4.793 4.340 -0.010 0.000 0.289 215 L C 0.991 177.931 176.870 0.117 0.000 1.044 215 L CA -0.030 54.875 54.840 0.108 0.000 0.807 215 L CB 0.997 43.109 42.059 0.088 0.000 1.192 215 L HN 0.876 nan 8.230 nan 0.000 0.425 216 K N 4.390 124.780 120.400 -0.017 0.000 1.995 216 K HA 0.101 4.415 4.320 -0.010 0.000 0.207 216 K C -0.622 175.732 176.600 -0.410 0.000 1.041 216 K CA 1.386 57.476 56.287 -0.329 0.000 0.942 216 K CB 0.032 32.130 32.500 -0.671 0.000 0.731 216 K HN 0.531 nan 8.250 nan 0.000 0.439 217 Y N -1.011 119.350 120.300 0.101 0.000 2.499 217 Y HA 0.661 5.206 4.550 -0.008 0.000 0.347 217 Y C -0.886 175.154 175.900 0.233 0.000 0.987 217 Y CA -1.459 56.752 58.100 0.185 0.000 1.044 217 Y CB 2.304 40.925 38.460 0.267 0.000 1.245 217 Y HN 0.069 nan 8.280 nan 0.000 0.461 218 A N 3.701 126.776 122.820 0.426 0.000 2.340 218 A HA 0.789 5.103 4.320 -0.010 0.000 0.297 218 A C -1.360 176.433 177.584 0.349 0.000 1.195 218 A CA -0.515 51.630 52.037 0.180 0.000 0.769 218 A CB -0.128 18.826 19.000 -0.077 0.000 1.163 218 A HN 0.662 nan 8.150 nan 0.000 0.472 219 F N 0.569 120.629 119.950 0.183 0.000 2.675 219 F HA 0.864 5.384 4.527 -0.010 0.000 0.324 219 F C -0.502 175.295 175.800 -0.005 0.000 1.106 219 F CA -0.998 57.082 58.000 0.134 0.000 0.970 219 F CB 1.405 40.451 39.000 0.076 0.000 1.385 219 F HN 0.626 nan 8.300 nan 0.000 0.489 220 Q N 0.386 120.270 119.800 0.140 0.000 2.416 220 Q HA 0.659 4.993 4.340 -0.010 0.000 0.281 220 Q C -1.411 174.647 176.000 0.098 0.000 1.067 220 Q CA -0.851 54.877 55.803 -0.124 0.000 0.809 220 Q CB 2.493 31.016 28.738 -0.358 0.000 1.418 220 Q HN 0.956 nan 8.270 nan 0.000 0.411 221 T N -2.866 111.693 114.554 0.008 0.000 2.844 221 T HA 0.251 4.595 4.350 -0.010 0.000 0.274 221 T C 1.240 175.956 174.700 0.027 0.000 0.991 221 T CA 0.086 62.236 62.100 0.084 0.000 0.983 221 T CB 0.419 69.343 68.868 0.094 0.000 1.310 221 T HN 0.845 nan 8.240 nan 0.000 0.596 222 H N 0.752 119.841 119.070 0.031 0.000 2.422 222 H HA -0.042 4.508 4.556 -0.010 0.000 0.298 222 H C 0.557 175.894 175.328 0.015 0.000 1.098 222 H CA 2.029 58.096 56.048 0.032 0.000 1.315 222 H CB -0.363 29.419 29.762 0.032 0.000 1.382 222 H HN 0.774 nan 8.280 nan 0.000 0.523 223 D N -0.968 119.040 120.400 -0.654 0.000 2.539 223 D HA 0.202 4.836 4.640 -0.010 0.000 0.232 223 D C 0.284 176.397 176.300 -0.312 0.000 1.256 223 D CA -0.431 53.303 54.000 -0.442 0.000 0.810 223 D CB 0.407 40.891 40.800 -0.525 0.000 1.090 223 D HN 0.178 nan 8.370 nan 0.000 0.519 224 R N 0.008 120.325 120.500 -0.305 0.000 2.725 224 R HA 0.675 5.009 4.340 -0.010 0.000 0.277 224 R C -1.086 174.986 176.300 -0.379 0.000 0.987 224 R CA -0.834 55.103 56.100 -0.271 0.000 0.901 224 R CB 2.403 32.589 30.300 -0.191 0.000 1.207 224 R HN -0.054 nan 8.270 nan 0.000 0.463 225 L N 1.599 122.556 121.223 -0.444 0.000 2.322 225 L HA 0.558 4.892 4.340 -0.010 0.000 0.281 225 L C -0.864 175.698 176.870 -0.513 0.000 1.014 225 L CA -0.826 53.626 54.840 -0.647 0.000 0.815 225 L CB 1.968 43.539 42.059 -0.813 0.000 1.247 225 L HN 0.596 nan 8.230 nan 0.000 0.421 226 C N 3.059 121.931 119.300 -0.714 0.000 2.340 226 C HA 0.555 5.009 4.460 -0.010 0.000 0.323 226 C C -0.305 174.300 174.990 -0.642 0.000 1.260 226 C CA -0.882 57.707 59.018 -0.716 0.000 1.464 226 C CB 0.343 27.312 27.740 -1.285 0.000 2.156 226 C HN 0.446 nan 8.230 nan 0.000 0.476 227 F N 2.385 122.253 119.950 -0.136 0.000 2.415 227 F HA 0.539 5.060 4.527 -0.009 0.000 0.348 227 F C 0.259 176.038 175.800 -0.036 0.000 1.119 227 F CA -0.606 57.370 58.000 -0.039 0.000 1.069 227 F CB 1.114 40.116 39.000 0.003 0.000 1.124 227 F HN 0.203 nan 8.300 nan 0.000 0.472 228 V N 5.605 125.624 119.914 0.175 0.000 2.334 228 V HA 0.513 4.627 4.120 -0.010 0.000 0.281 228 V C -0.231 175.925 176.094 0.103 0.000 1.016 228 V CA -0.453 61.904 62.300 0.096 0.000 0.832 228 V CB 0.934 32.818 31.823 0.101 0.000 0.999 228 V HN 0.730 nan 8.190 nan 0.000 0.439 229 M N 2.640 122.345 119.600 0.175 0.000 2.719 229 M HA 0.579 5.053 4.480 -0.010 0.000 0.291 229 M C -0.257 176.275 176.300 0.387 0.000 1.264 229 M CA -0.906 54.529 55.300 0.226 0.000 0.811 229 M CB 0.923 33.642 32.600 0.199 0.000 1.756 229 M HN 0.590 nan 8.290 nan 0.000 0.464 230 E N 0.641 121.055 120.200 0.356 0.000 2.376 230 E HA 0.037 4.382 4.350 -0.010 0.000 0.266 230 E C -1.340 175.455 176.600 0.325 0.000 1.009 230 E CA -0.393 56.220 56.400 0.356 0.000 0.902 230 E CB 0.352 30.195 29.700 0.238 0.000 0.972 230 E HN 0.625 nan 8.360 nan 0.000 0.439 231 Y N 3.119 123.517 120.300 0.164 0.000 2.587 231 Y HA 0.252 4.797 4.550 -0.007 0.000 0.344 231 Y C -0.288 175.712 175.900 0.166 0.000 1.061 231 Y CA -1.018 57.174 58.100 0.152 0.000 1.370 231 Y CB 0.216 38.742 38.460 0.109 0.000 1.163 231 Y HN 0.629 nan 8.280 nan 0.000 0.527 232 A N 5.783 128.565 122.820 -0.063 0.000 2.539 232 A HA 0.175 4.489 4.320 -0.010 0.000 0.306 232 A C 0.836 178.183 177.584 -0.395 0.000 1.392 232 A CA -0.426 51.532 52.037 -0.131 0.000 1.060 232 A CB -0.597 18.422 19.000 0.031 0.000 1.134 232 A HN 0.968 nan 8.150 nan 0.000 0.542 233 N N 2.394 120.792 118.700 -0.504 0.000 2.289 233 N HA -0.108 4.626 4.740 -0.010 0.000 0.184 233 N C 1.744 177.260 175.510 0.010 0.000 1.016 233 N CA 1.624 54.428 53.050 -0.410 0.000 0.872 233 N CB -0.007 38.398 38.487 -0.136 0.000 0.973 233 N HN 0.671 nan 8.380 nan 0.000 0.433 234 G N -0.594 108.200 108.800 -0.011 0.000 2.598 234 G HA2 0.280 4.234 3.960 -0.010 0.000 0.215 234 G HA3 0.280 4.234 3.960 -0.010 0.000 0.215 234 G C 0.800 175.678 174.900 -0.038 0.000 1.131 234 G CA 0.474 45.576 45.100 0.004 0.000 0.785 234 G HN 0.609 nan 8.290 nan 0.000 0.539 235 G N -0.248 108.397 108.800 -0.259 0.000 2.693 235 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.226 235 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.226 235 G C -0.346 174.377 174.900 -0.294 0.000 1.354 235 G CA -0.242 44.412 45.100 -0.744 0.000 0.873 235 G HN 0.501 nan 8.290 nan 0.000 0.562 236 E N -0.452 119.580 120.200 -0.281 0.000 2.354 236 E HA 0.375 4.719 4.350 -0.010 0.000 0.269 236 E C 1.268 177.948 176.600 0.134 0.000 1.036 236 E CA -0.787 55.610 56.400 -0.004 0.000 0.876 236 E CB 1.282 31.044 29.700 0.104 0.000 1.009 236 E HN 0.378 nan 8.360 nan 0.000 0.416 237 L N 2.888 124.190 121.223 0.132 0.000 2.191 237 L HA -0.159 4.175 4.340 -0.010 0.000 0.212 237 L C 1.664 178.665 176.870 0.218 0.000 1.103 237 L CA 1.421 56.357 54.840 0.161 0.000 0.769 237 L CB -0.553 41.517 42.059 0.018 0.000 0.908 237 L HN 0.659 nan 8.230 nan 0.000 0.438 238 F N -0.905 119.085 119.950 0.066 0.000 2.126 238 F HA -0.309 4.211 4.527 -0.011 0.000 0.299 238 F C 2.309 178.134 175.800 0.041 0.000 1.096 238 F CA 1.577 59.607 58.000 0.049 0.000 1.255 238 F CB -0.653 38.382 39.000 0.058 0.000 0.997 238 F HN 0.170 nan 8.300 nan 0.000 0.479 239 F N 0.487 120.321 119.950 -0.194 0.000 2.095 239 F HA -0.257 4.264 4.527 -0.011 0.000 0.298 239 F C 2.763 178.338 175.800 -0.375 0.000 1.104 239 F CA 2.280 60.069 58.000 -0.353 0.000 1.232 239 F CB -0.664 38.126 39.000 -0.349 0.000 0.987 239 F HN 0.041 nan 8.300 nan 0.000 0.475 240 H N -0.643 118.445 119.070 0.030 0.000 2.333 240 H HA -0.100 4.452 4.556 -0.006 0.000 0.302 240 H C 2.246 177.490 175.328 -0.139 0.000 1.075 240 H CA 1.664 57.691 56.048 -0.035 0.000 1.348 240 H CB -0.747 29.013 29.762 -0.004 0.000 1.393 240 H HN 0.318 nan 8.280 nan 0.000 0.509 241 L N 0.840 122.012 121.223 -0.086 0.000 2.083 241 L HA -0.115 4.219 4.340 -0.010 0.000 0.209 241 L C 2.372 179.000 176.870 -0.402 0.000 1.083 241 L CA 1.134 55.709 54.840 -0.442 0.000 0.752 241 L CB -0.400 41.399 42.059 -0.433 0.000 0.899 241 L HN 0.005 nan 8.230 nan 0.000 0.433 242 S N -0.793 114.623 115.700 -0.474 0.000 2.382 242 S HA -0.200 4.264 4.470 -0.010 0.000 0.228 242 S C 2.110 176.462 174.600 -0.413 0.000 1.027 242 S CA 1.458 59.347 58.200 -0.519 0.000 0.991 242 S CB -0.271 62.460 63.200 -0.782 0.000 0.823 242 S HN 0.397 nan 8.310 nan 0.000 0.469 243 R N 1.015 121.256 120.500 -0.431 0.000 2.075 243 R HA 0.069 4.403 4.340 -0.010 0.000 0.226 243 R C 1.893 178.078 176.300 -0.192 0.000 1.114 243 R CA 1.150 57.052 56.100 -0.331 0.000 0.972 243 R CB 0.043 30.122 30.300 -0.369 0.000 0.869 243 R HN 0.394 nan 8.270 nan 0.000 0.437 244 E N -0.618 119.485 120.200 -0.162 0.000 2.447 244 E HA 0.035 4.380 4.350 -0.010 0.000 0.195 244 E C 0.368 176.876 176.600 -0.152 0.000 1.028 244 E CA -0.055 56.287 56.400 -0.097 0.000 0.876 244 E CB 0.540 30.251 29.700 0.019 0.000 0.885 244 E HN 0.139 nan 8.360 nan 0.000 0.500 245 R N -1.191 119.171 120.500 -0.231 0.000 1.656 245 R HA -0.167 4.167 4.340 -0.010 0.000 0.093 245 R C 0.197 176.331 176.300 -0.278 0.000 0.929 245 R CA 1.502 57.468 56.100 -0.223 0.000 1.941 245 R CB -1.767 28.443 30.300 -0.149 0.000 0.482 245 R HN 0.265 nan 8.270 nan 0.000 0.706 246 V N 0.850 120.603 119.914 -0.268 0.000 3.087 246 V HA 0.704 4.818 4.120 -0.010 0.000 0.306 246 V C -1.307 174.685 176.094 -0.169 0.000 1.187 246 V CA -0.878 61.260 62.300 -0.271 0.000 0.999 246 V CB 2.116 33.856 31.823 -0.139 0.000 1.049 246 V HN 0.091 nan 8.190 nan 0.000 0.431 247 F N 2.113 122.053 119.950 -0.017 0.000 2.483 247 F HA 0.682 5.207 4.527 -0.003 0.000 0.329 247 F C 1.010 176.806 175.800 -0.008 0.000 1.064 247 F CA -0.519 57.481 58.000 0.000 0.000 0.986 247 F CB 1.653 40.687 39.000 0.057 0.000 1.218 247 F HN 0.679 nan 8.300 nan 0.000 0.484 248 T N -2.163 112.509 114.554 0.196 0.000 2.802 248 T HA 0.133 4.477 4.350 -0.010 0.000 0.305 248 T C 0.937 175.699 174.700 0.104 0.000 1.053 248 T CA -0.446 61.708 62.100 0.090 0.000 1.058 248 T CB 0.630 69.515 68.868 0.028 0.000 0.988 248 T HN 0.673 nan 8.240 nan 0.000 0.539 249 E N 0.726 120.975 120.200 0.081 0.000 2.160 249 E HA -0.176 4.168 4.350 -0.010 0.000 0.195 249 E C 2.028 178.686 176.600 0.097 0.000 0.991 249 E CA 1.445 57.929 56.400 0.140 0.000 0.810 249 E CB -0.046 29.734 29.700 0.134 0.000 0.742 249 E HN 0.744 nan 8.360 nan 0.000 0.466 250 E N 0.577 120.774 120.200 -0.005 0.000 2.047 250 E HA -0.166 4.178 4.350 -0.010 0.000 0.191 250 E C 1.983 178.547 176.600 -0.060 0.000 0.987 250 E CA 0.938 57.298 56.400 -0.066 0.000 0.799 250 E CB -0.124 29.520 29.700 -0.093 0.000 0.752 250 E HN 0.088 nan 8.360 nan 0.000 0.449 251 R N 0.367 120.812 120.500 -0.091 0.000 2.081 251 R HA -0.077 4.257 4.340 -0.010 0.000 0.235 251 R C 2.161 178.367 176.300 -0.157 0.000 1.131 251 R CA 1.395 57.349 56.100 -0.244 0.000 0.960 251 R CB -0.278 29.838 30.300 -0.308 0.000 0.856 251 R HN 0.219 nan 8.270 nan 0.000 0.436 252 A N 1.095 123.981 122.820 0.111 0.000 1.933 252 A HA -0.212 4.102 4.320 -0.010 0.000 0.218 252 A C 2.170 179.947 177.584 0.321 0.000 1.175 252 A CA 1.601 53.812 52.037 0.290 0.000 0.628 252 A CB -0.596 18.587 19.000 0.305 0.000 0.814 252 A HN 0.455 nan 8.150 nan 0.000 0.444 253 R N -1.542 119.142 120.500 0.307 0.000 2.081 253 R HA -0.163 4.171 4.340 -0.010 0.000 0.235 253 R C 1.918 178.385 176.300 0.278 0.000 1.131 253 R CA 1.930 58.241 56.100 0.351 0.000 0.960 253 R CB -0.511 29.765 30.300 -0.041 0.000 0.856 253 R HN 0.496 nan 8.270 nan 0.000 0.436 254 F N 0.134 120.048 119.950 -0.061 0.000 2.102 254 F HA -0.195 4.306 4.527 -0.042 0.000 0.298 254 F C 1.375 177.116 175.800 -0.098 0.000 1.105 254 F CA 1.415 59.312 58.000 -0.172 0.000 1.239 254 F CB -0.280 38.490 39.000 -0.383 0.000 0.991 254 F HN 0.001 nan 8.300 nan 0.000 0.474 255 Y N 0.590 120.957 120.300 0.111 0.000 2.200 255 Y HA 0.024 4.572 4.550 -0.003 0.000 0.290 255 Y C 2.749 178.640 175.900 -0.015 0.000 1.137 255 Y CA 0.861 58.952 58.100 -0.016 0.000 1.163 255 Y CB -1.494 37.015 38.460 0.082 0.000 0.988 255 Y HN 0.124 nan 8.280 nan 0.000 0.518 256 G N -0.434 108.555 108.800 0.315 0.000 2.422 256 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.218 256 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.218 256 G C 1.945 177.009 174.900 0.272 0.000 1.146 256 G CA 1.084 46.400 45.100 0.360 0.000 0.769 256 G HN 0.468 nan 8.290 nan 0.000 0.547 257 A N 0.812 123.745 122.820 0.189 0.000 1.933 257 A HA -0.013 4.301 4.320 -0.010 0.000 0.218 257 A C 2.173 179.797 177.584 0.067 0.000 1.175 257 A CA 1.862 53.924 52.037 0.043 0.000 0.628 257 A CB -0.313 18.528 19.000 -0.266 0.000 0.814 257 A HN 0.470 nan 8.150 nan 0.000 0.444 258 E N -0.468 119.606 120.200 -0.210 0.000 2.107 258 E HA -0.073 4.271 4.350 -0.010 0.000 0.191 258 E C 1.849 178.396 176.600 -0.089 0.000 0.982 258 E CA 0.931 57.071 56.400 -0.434 0.000 0.809 258 E CB -0.229 28.747 29.700 -1.206 0.000 0.756 258 E HN 0.704 nan 8.360 nan 0.000 0.459 259 I N 0.746 121.299 120.570 -0.029 0.000 2.202 259 I HA -0.245 3.919 4.170 -0.010 0.000 0.242 259 I C 2.369 178.523 176.117 0.062 0.000 1.091 259 I CA 0.739 62.048 61.300 0.015 0.000 1.368 259 I CB -0.223 37.801 38.000 0.040 0.000 1.058 259 I HN -0.035 nan 8.210 nan 0.000 0.410 260 V N 0.071 120.077 119.914 0.153 0.000 2.287 260 V HA -0.337 3.777 4.120 -0.010 0.000 0.248 260 V C 2.644 178.820 176.094 0.137 0.000 1.053 260 V CA 2.320 64.744 62.300 0.206 0.000 1.027 260 V CB -0.689 31.173 31.823 0.065 0.000 0.646 260 V HN 0.498 nan 8.190 nan 0.000 0.447 261 S N -0.152 115.672 115.700 0.207 0.000 2.359 261 S HA -0.222 4.242 4.470 -0.010 0.000 0.224 261 S C 2.107 176.777 174.600 0.117 0.000 1.035 261 S CA 1.806 60.170 58.200 0.273 0.000 1.018 261 S CB -0.358 63.162 63.200 0.534 0.000 0.876 261 S HN 0.630 nan 8.310 nan 0.000 0.448 262 A N 1.046 123.880 122.820 0.025 0.000 1.930 262 A HA 0.126 4.440 4.320 -0.010 0.000 0.217 262 A C 2.240 179.712 177.584 -0.186 0.000 1.175 262 A CA 1.240 53.098 52.037 -0.297 0.000 0.627 262 A CB -0.644 18.288 19.000 -0.113 0.000 0.815 262 A HN 0.581 nan 8.150 nan 0.000 0.443 263 L N -0.994 120.120 121.223 -0.181 0.000 2.109 263 L HA -0.143 4.191 4.340 -0.010 0.000 0.207 263 L C 2.616 179.302 176.870 -0.307 0.000 1.086 263 L CA 1.507 56.117 54.840 -0.384 0.000 0.760 263 L CB -0.453 41.155 42.059 -0.752 0.000 0.910 263 L HN 0.595 nan 8.230 nan 0.000 0.437 264 E N 0.004 120.179 120.200 -0.042 0.000 2.049 264 E HA -0.323 4.021 4.350 -0.010 0.000 0.198 264 E C 2.206 178.853 176.600 0.079 0.000 1.007 264 E CA 1.891 58.329 56.400 0.064 0.000 0.809 264 E CB -0.257 29.487 29.700 0.074 0.000 0.749 264 E HN 0.412 nan 8.360 nan 0.000 0.450 265 Y N 1.193 121.455 120.300 -0.063 0.000 2.097 265 Y HA -0.245 4.301 4.550 -0.007 0.000 0.282 265 Y C 2.065 177.957 175.900 -0.013 0.000 1.152 265 Y CA 1.966 60.039 58.100 -0.045 0.000 1.136 265 Y CB -0.465 37.895 38.460 -0.168 0.000 0.975 265 Y HN 0.046 nan 8.280 nan 0.000 0.498 266 L N -0.771 120.403 121.223 -0.082 0.000 2.012 266 L HA -0.299 4.035 4.340 -0.010 0.000 0.210 266 L C 2.547 179.430 176.870 0.021 0.000 1.073 266 L CA 1.881 56.673 54.840 -0.080 0.000 0.748 266 L CB -0.833 41.269 42.059 0.072 0.000 0.891 266 L HN 0.393 nan 8.230 nan 0.000 0.431 267 H N -1.028 117.988 119.070 -0.091 0.000 2.423 267 H HA -0.119 4.433 4.556 -0.007 0.000 0.297 267 H C 2.536 177.836 175.328 -0.048 0.000 1.075 267 H CA 1.173 57.194 56.048 -0.046 0.000 1.342 267 H CB 0.191 29.964 29.762 0.019 0.000 1.395 267 H HN 0.440 nan 8.280 nan 0.000 0.530 268 S N 0.998 116.731 115.700 0.055 0.000 2.423 268 S HA -0.070 4.394 4.470 -0.010 0.000 0.231 268 S C 1.761 176.312 174.600 -0.081 0.000 1.014 268 S CA 0.509 58.704 58.200 -0.009 0.000 0.965 268 S CB 0.012 63.208 63.200 -0.008 0.000 0.785 268 S HN 0.303 nan 8.310 nan 0.000 0.495 269 R N 1.268 121.670 120.500 -0.165 0.000 2.335 269 R HA 0.135 4.469 4.340 -0.010 0.000 0.223 269 R C -0.526 175.710 176.300 -0.108 0.000 0.940 269 R CA 0.443 56.437 56.100 -0.177 0.000 1.086 269 R CB -0.665 29.451 30.300 -0.307 0.000 1.073 269 R HN 0.358 nan 8.270 nan 0.000 0.504 270 D N 0.360 120.713 120.400 -0.078 0.000 2.772 270 D HA -0.122 4.512 4.640 -0.010 0.000 0.233 270 D C -0.697 175.554 176.300 -0.082 0.000 1.143 270 D CA 0.750 54.704 54.000 -0.076 0.000 0.700 270 D CB -1.461 39.302 40.800 -0.062 0.000 1.076 270 D HN 0.009 nan 8.370 nan 0.000 0.430 271 V N 0.384 120.254 119.914 -0.073 0.000 2.448 271 V HA 0.463 4.577 4.120 -0.010 0.000 0.295 271 V C 0.556 176.631 176.094 -0.032 0.000 1.025 271 V CA -0.877 61.402 62.300 -0.035 0.000 0.859 271 V CB 2.436 34.261 31.823 0.003 0.000 0.988 271 V HN -0.044 nan 8.190 nan 0.000 0.431 272 V N 4.957 124.841 119.914 -0.049 0.000 2.370 272 V HA 0.225 4.339 4.120 -0.010 0.000 0.283 272 V C 0.427 176.562 176.094 0.068 0.000 1.023 272 V CA -0.288 61.985 62.300 -0.045 0.000 0.857 272 V CB 1.151 32.913 31.823 -0.102 0.000 0.985 272 V HN 0.893 nan 8.190 nan 0.000 0.443 273 Y N 4.656 124.952 120.300 -0.007 0.000 2.243 273 Y HA -0.012 4.535 4.550 -0.006 0.000 0.293 273 Y C 1.968 177.811 175.900 -0.095 0.000 1.124 273 Y CA 1.471 59.542 58.100 -0.047 0.000 1.159 273 Y CB 0.060 38.470 38.460 -0.083 0.000 1.008 273 Y HN 0.684 nan 8.280 nan 0.000 0.527 274 R N -0.786 119.647 120.500 -0.112 0.000 3.977 274 R HA -0.247 4.087 4.340 -0.010 0.000 0.428 274 R C -0.375 175.749 176.300 -0.293 0.000 1.079 274 R CA 1.312 57.304 56.100 -0.180 0.000 1.269 274 R CB -1.828 28.371 30.300 -0.168 0.000 1.856 274 R HN 0.381 nan 8.270 nan 0.000 0.551 275 D N 0.180 120.282 120.400 -0.497 0.000 2.908 275 D HA 0.177 4.811 4.640 -0.010 0.000 0.361 275 D C -0.343 175.846 176.300 -0.186 0.000 1.416 275 D CA -0.285 53.455 54.000 -0.433 0.000 0.796 275 D CB 0.314 40.760 40.800 -0.591 0.000 1.185 275 D HN 0.041 nan 8.370 nan 0.000 0.451 276 I N 2.563 123.166 120.570 0.055 0.000 2.662 276 I HA 0.074 4.238 4.170 -0.010 0.000 0.285 276 I C 0.739 176.688 176.117 -0.279 0.000 1.161 276 I CA 0.748 62.078 61.300 0.051 0.000 1.415 276 I CB -0.404 37.636 38.000 0.067 0.000 1.385 276 I HN 0.219 nan 8.210 nan 0.000 0.552 277 K N 4.769 124.963 120.400 -0.343 0.000 2.615 277 K HA 0.408 4.722 4.320 -0.010 0.000 0.291 277 K C -0.101 176.381 176.600 -0.196 0.000 1.017 277 K CA -0.922 54.984 56.287 -0.634 0.000 0.882 277 K CB 0.955 32.708 32.500 -1.246 0.000 1.522 277 K HN 0.142 nan 8.250 nan 0.000 0.412 278 L N 0.622 121.834 121.223 -0.017 0.000 2.131 278 L HA -0.151 4.183 4.340 -0.010 0.000 0.210 278 L C 1.654 178.569 176.870 0.074 0.000 1.092 278 L CA 1.526 56.432 54.840 0.110 0.000 0.759 278 L CB -0.386 41.845 42.059 0.287 0.000 0.903 278 L HN 0.725 nan 8.230 nan 0.000 0.435 279 E N -0.144 120.022 120.200 -0.057 0.000 2.208 279 E HA -0.127 4.217 4.350 -0.010 0.000 0.193 279 E C 1.451 178.017 176.600 -0.056 0.000 0.988 279 E CA 0.731 57.088 56.400 -0.072 0.000 0.828 279 E CB -0.027 29.553 29.700 -0.200 0.000 0.763 279 E HN 0.367 nan 8.360 nan 0.000 0.478 280 N N -0.241 118.402 118.700 -0.094 0.000 2.280 280 N HA 0.100 4.835 4.740 -0.010 0.000 0.192 280 N C -0.553 174.912 175.510 -0.076 0.000 1.109 280 N CA 0.213 53.212 53.050 -0.086 0.000 0.855 280 N CB 0.473 38.905 38.487 -0.092 0.000 0.974 280 N HN 0.107 nan 8.380 nan 0.000 0.482 281 L N 0.964 122.154 121.223 -0.054 0.000 2.272 281 L HA 0.475 4.810 4.340 -0.010 0.000 0.289 281 L C -0.015 176.836 176.870 -0.031 0.000 1.032 281 L CA -0.110 54.697 54.840 -0.055 0.000 0.810 281 L CB 1.163 43.188 42.059 -0.058 0.000 1.205 281 L HN -0.174 nan 8.230 nan 0.000 0.422 282 M N 3.855 123.441 119.600 -0.024 0.000 2.690 282 M HA 0.578 5.052 4.480 -0.010 0.000 0.302 282 M C -1.050 175.241 176.300 -0.015 0.000 1.234 282 M CA -0.729 54.565 55.300 -0.010 0.000 0.853 282 M CB 2.906 35.521 32.600 0.025 0.000 1.748 282 M HN 0.375 nan 8.290 nan 0.000 0.469 283 L N 1.299 122.510 121.223 -0.019 0.000 2.329 283 L HA 0.427 4.761 4.340 -0.010 0.000 0.279 283 L C -0.482 176.400 176.870 0.019 0.000 1.014 283 L CA -0.978 53.862 54.840 -0.001 0.000 0.814 283 L CB 1.509 43.538 42.059 -0.049 0.000 1.257 283 L HN 0.679 nan 8.230 nan 0.000 0.424 284 D N 1.352 121.793 120.400 0.069 0.000 2.451 284 D HA 0.083 4.717 4.640 -0.010 0.000 0.259 284 D C 0.890 177.211 176.300 0.034 0.000 1.201 284 D CA -0.727 53.308 54.000 0.058 0.000 1.028 284 D CB 0.666 41.538 40.800 0.120 0.000 1.095 284 D HN 0.565 nan 8.370 nan 0.000 0.539 285 K N -0.540 119.876 120.400 0.027 0.000 2.160 285 K HA -0.213 4.102 4.320 -0.010 0.000 0.206 285 K C 0.631 177.230 176.600 -0.001 0.000 1.047 285 K CA 1.565 57.863 56.287 0.018 0.000 0.930 285 K CB -0.254 32.265 32.500 0.031 0.000 0.720 285 K HN 0.304 nan 8.250 nan 0.000 0.450 286 D N -0.006 120.415 120.400 0.035 0.000 2.289 286 D HA 0.007 4.641 4.640 -0.010 0.000 0.207 286 D C 1.049 177.279 176.300 -0.117 0.000 0.966 286 D CA 1.308 55.308 54.000 0.001 0.000 0.868 286 D CB 0.579 41.468 40.800 0.149 0.000 0.943 286 D HN 0.598 nan 8.370 nan 0.000 0.514 287 G N 0.960 109.723 108.800 -0.061 0.000 2.138 287 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.193 287 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.193 287 G C 0.109 175.029 174.900 0.032 0.000 0.998 287 G CA -0.460 44.606 45.100 -0.057 0.000 0.668 287 G HN 0.315 nan 8.290 nan 0.000 0.516 288 H N 0.086 119.282 119.070 0.210 0.000 2.505 288 H HA 0.388 4.930 4.556 -0.024 0.000 0.351 288 H C 0.997 176.415 175.328 0.150 0.000 1.151 288 H CA -0.282 55.914 56.048 0.246 0.000 1.339 288 H CB 1.055 31.000 29.762 0.306 0.000 1.483 288 H HN 0.049 nan 8.280 nan 0.000 0.558 289 I N 2.447 123.106 120.570 0.148 0.000 2.648 289 I HA -0.049 4.115 4.170 -0.010 0.000 0.284 289 I C 0.594 176.813 176.117 0.170 0.000 1.153 289 I CA 0.295 61.619 61.300 0.040 0.000 1.426 289 I CB 0.157 38.083 38.000 -0.124 0.000 1.381 289 I HN 0.248 nan 8.210 nan 0.000 0.571 290 K N 7.514 127.985 120.400 0.119 0.000 2.559 290 K HA 0.481 4.795 4.320 -0.010 0.000 0.249 290 K C -0.486 176.155 176.600 0.068 0.000 0.958 290 K CA -0.627 55.748 56.287 0.148 0.000 0.901 290 K CB 1.900 34.487 32.500 0.145 0.000 1.124 290 K HN 0.453 nan 8.250 nan 0.000 0.437 291 I N 1.735 122.329 120.570 0.040 0.000 2.618 291 I HA 0.001 4.165 4.170 -0.010 0.000 0.284 291 I C 1.034 177.102 176.117 -0.081 0.000 1.146 291 I CA 0.698 61.926 61.300 -0.119 0.000 1.425 291 I CB 0.719 38.535 38.000 -0.306 0.000 1.383 291 I HN 0.403 nan 8.210 nan 0.000 0.562 292 T N 3.513 117.964 114.554 -0.172 0.000 2.888 292 T HA 0.298 4.642 4.350 -0.010 0.000 0.288 292 T C -1.108 173.410 174.700 -0.302 0.000 1.063 292 T CA -0.274 61.762 62.100 -0.106 0.000 1.010 292 T CB 1.162 70.036 68.868 0.009 0.000 1.214 292 T HN 0.769 nan 8.240 nan 0.000 0.533 293 D N 0.477 120.763 120.400 -0.189 0.000 4.353 293 D HA -0.163 4.471 4.640 -0.010 0.000 0.242 293 D C -0.768 175.309 176.300 -0.372 0.000 1.063 293 D CA 0.535 54.398 54.000 -0.229 0.000 1.224 293 D CB -1.200 39.468 40.800 -0.220 0.000 0.831 293 D HN 0.412 nan 8.370 nan 0.000 0.405 294 F N 1.373 121.249 119.950 -0.124 0.000 2.837 294 F HA 0.423 4.942 4.527 -0.012 0.000 0.298 294 F C 2.101 177.774 175.800 -0.213 0.000 1.161 294 F CA -0.010 57.929 58.000 -0.101 0.000 1.353 294 F CB 0.759 39.745 39.000 -0.023 0.000 0.951 294 F HN 0.384 nan 8.300 nan 0.000 0.508 295 G N -0.120 108.569 108.800 -0.184 0.000 2.534 295 G HA2 -0.029 3.925 3.960 -0.010 0.000 0.217 295 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.217 295 G C 1.074 175.801 174.900 -0.287 0.000 1.128 295 G CA 0.430 45.410 45.100 -0.201 0.000 0.784 295 G HN 0.399 nan 8.290 nan 0.000 0.542 296 L N 0.659 121.653 121.223 -0.383 0.000 3.202 296 L HA 0.327 4.661 4.340 -0.010 0.000 0.278 296 L C 0.111 176.768 176.870 -0.355 0.000 1.268 296 L CA -0.852 53.698 54.840 -0.483 0.000 1.034 296 L CB 0.519 42.292 42.059 -0.476 0.000 1.407 296 L HN -0.020 nan 8.230 nan 0.000 0.581 297 C N 1.094 120.266 119.300 -0.213 0.000 2.652 297 C HA 0.314 4.769 4.460 -0.010 0.000 0.412 297 C C 0.732 175.697 174.990 -0.043 0.000 1.294 297 C CA -0.044 58.928 59.018 -0.076 0.000 2.127 297 C CB 0.643 28.425 27.740 0.070 0.000 2.691 297 C HN 0.276 nan 8.230 nan 0.000 0.615 298 K N 1.913 122.300 120.400 -0.021 0.000 2.378 298 K HA 0.479 4.793 4.320 -0.010 0.000 0.252 298 K C -0.641 175.949 176.600 -0.017 0.000 0.931 298 K CA -0.132 56.150 56.287 -0.009 0.000 0.794 298 K CB 0.947 33.433 32.500 -0.023 0.000 1.181 298 K HN 0.746 nan 8.250 nan 0.000 0.425 299 E N 0.874 121.066 120.200 -0.014 0.000 2.232 299 E HA 0.502 4.846 4.350 -0.010 0.000 0.264 299 E C -0.011 176.568 176.600 -0.036 0.000 0.973 299 E CA -0.530 55.854 56.400 -0.026 0.000 0.849 299 E CB 1.314 31.002 29.700 -0.019 0.000 1.198 299 E HN 0.762 nan 8.360 nan 0.000 0.407 300 G N 1.219 109.993 108.800 -0.043 0.000 2.160 300 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.251 300 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.251 300 G C -0.075 174.792 174.900 -0.054 0.000 1.008 300 G CA -0.278 44.796 45.100 -0.043 0.000 0.724 300 G HN 0.288 nan 8.290 nan 0.000 0.514 301 I N 2.488 123.016 120.570 -0.070 0.000 2.310 301 I HA 0.380 4.544 4.170 -0.010 0.000 0.287 301 I C 0.995 177.058 176.117 -0.091 0.000 1.073 301 I CA -0.485 60.762 61.300 -0.088 0.000 1.216 301 I CB 0.082 38.013 38.000 -0.114 0.000 1.415 301 I HN 0.341 nan 8.210 nan 0.000 0.480 302 S N 4.545 120.207 115.700 -0.063 0.000 2.758 302 S HA 0.470 4.934 4.470 -0.010 0.000 0.292 302 S C 0.669 175.249 174.600 -0.032 0.000 1.131 302 S CA -0.480 57.693 58.200 -0.045 0.000 0.997 302 S CB 2.081 65.263 63.200 -0.029 0.000 1.111 302 S HN 0.723 nan 8.310 nan 0.000 0.552 303 D N 1.363 121.758 120.400 -0.008 0.000 4.006 303 D HA -0.291 4.343 4.640 -0.010 0.000 0.295 303 D C 1.020 177.323 176.300 0.006 0.000 0.670 303 D CA 1.933 55.939 54.000 0.009 0.000 0.851 303 D CB -1.628 39.176 40.800 0.007 0.000 0.365 303 D HN 0.991 nan 8.370 nan 0.000 0.282 304 G N 0.639 109.440 108.800 0.002 0.000 3.814 304 G HA2 0.523 4.477 3.960 -0.010 0.000 0.293 304 G HA3 0.523 4.477 3.960 -0.010 0.000 0.293 304 G C 0.446 175.333 174.900 -0.022 0.000 1.243 304 G CA 0.460 45.560 45.100 0.000 0.000 1.053 304 G HN 0.752 nan 8.290 nan 0.000 0.562 305 A N 0.762 123.560 122.820 -0.037 0.000 2.425 305 A HA 0.654 4.968 4.320 -0.010 0.000 0.242 305 A C 0.906 178.440 177.584 -0.083 0.000 1.077 305 A CA 0.489 52.492 52.037 -0.058 0.000 0.781 305 A CB 0.331 19.294 19.000 -0.063 0.000 1.020 305 A HN 0.676 nan 8.150 nan 0.000 0.494 306 T N -0.920 113.567 114.554 -0.111 0.000 2.926 306 T HA 0.795 5.139 4.350 -0.010 0.000 0.289 306 T C -0.306 174.236 174.700 -0.264 0.000 1.054 306 T CA -0.748 61.244 62.100 -0.180 0.000 1.015 306 T CB 1.200 69.978 68.868 -0.149 0.000 1.167 306 T HN 0.568 nan 8.240 nan 0.000 0.526 307 M N 0.624 119.925 119.600 -0.498 0.000 2.593 307 M HA 0.556 5.030 4.480 -0.010 0.000 0.290 307 M C -0.650 175.252 176.300 -0.664 0.000 1.244 307 M CA -0.813 54.145 55.300 -0.569 0.000 0.857 307 M CB 2.922 35.133 32.600 -0.649 0.000 1.738 307 M HN 0.616 nan 8.290 nan 0.000 0.461 311 C N 2.456 121.552 119.300 -0.340 0.000 3.318 311 C HA 1.081 5.535 4.460 -0.010 0.000 0.322 311 C C 0.206 174.959 174.990 -0.395 0.000 1.398 311 C CA 0.038 58.848 59.018 -0.346 0.000 1.339 311 C CB 1.284 28.923 27.740 -0.167 0.000 1.668 311 C HN 1.904 nan 8.230 nan 0.000 0.462 312 G N 0.553 109.158 108.800 -0.325 0.000 2.240 312 G HA2 0.438 4.392 3.960 -0.010 0.000 0.199 312 G HA3 0.438 4.392 3.960 -0.010 0.000 0.199 312 G C -0.878 173.898 174.900 -0.207 0.000 1.342 312 G CA 0.168 45.105 45.100 -0.272 0.000 1.145 312 G HN 1.381 nan 8.290 nan 0.000 0.477 313 T N 2.606 117.089 114.554 -0.118 0.000 2.881 313 T HA 0.602 4.946 4.350 -0.010 0.000 0.290 313 T C -1.689 173.060 174.700 0.082 0.000 1.000 313 T CA -0.619 61.473 62.100 -0.014 0.000 0.978 313 T CB 2.660 71.536 68.868 0.013 0.000 0.997 313 T HN 0.229 nan 8.240 nan 0.000 0.443 314 P HA -0.152 nan 4.420 nan 0.000 0.215 314 P C 1.128 178.554 177.300 0.211 0.000 1.163 314 P CA 1.293 64.442 63.100 0.082 0.000 0.894 314 P CB 0.267 31.787 31.700 -0.300 0.000 0.791 315 E N -2.458 117.869 120.200 0.212 0.000 2.265 315 E HA -0.158 4.186 4.350 -0.010 0.000 0.196 315 E C 1.251 177.911 176.600 0.100 0.000 0.996 315 E CA 1.028 57.531 56.400 0.172 0.000 0.832 315 E CB -0.626 29.162 29.700 0.145 0.000 0.756 315 E HN 0.477 nan 8.360 nan 0.000 0.491 316 Y N -0.483 119.928 120.300 0.185 0.000 2.444 316 Y HA 0.244 4.788 4.550 -0.011 0.000 0.249 316 Y C 0.266 176.339 175.900 0.288 0.000 1.134 316 Y CA -0.404 57.842 58.100 0.244 0.000 1.261 316 Y CB 0.333 38.875 38.460 0.135 0.000 1.143 316 Y HN -0.121 nan 8.280 nan 0.000 0.523 317 L N 1.427 122.790 121.223 0.234 0.000 2.559 317 L HA 0.086 4.421 4.340 -0.010 0.000 0.274 317 L C 0.844 177.573 176.870 -0.234 0.000 1.205 317 L CA -0.392 54.424 54.840 -0.039 0.000 0.907 317 L CB 0.118 42.073 42.059 -0.174 0.000 1.153 317 L HN 0.144 nan 8.230 nan 0.000 0.490 318 A N 6.298 128.774 122.820 -0.572 0.000 2.483 318 A HA 0.236 4.550 4.320 -0.010 0.000 0.238 318 A C -1.435 175.605 177.584 -0.907 0.000 1.070 318 A CA -0.992 50.251 52.037 -1.323 0.000 0.770 318 A CB -0.004 18.499 19.000 -0.829 0.000 1.008 318 A HN 0.622 nan 8.150 nan 0.000 0.497 319 P HA -0.187 nan 4.420 nan 0.000 0.217 319 P C 1.335 178.403 177.300 -0.386 0.000 1.150 319 P CA 1.527 64.277 63.100 -0.584 0.000 0.832 319 P CB 0.085 31.471 31.700 -0.524 0.000 0.787 320 E N 0.081 120.071 120.200 -0.350 0.000 2.204 320 E HA -0.099 4.245 4.350 -0.010 0.000 0.194 320 E C 1.701 178.183 176.600 -0.196 0.000 0.989 320 E CA 1.209 57.486 56.400 -0.203 0.000 0.824 320 E CB -1.344 28.289 29.700 -0.112 0.000 0.756 320 E HN 0.102 nan 8.360 nan 0.000 0.477 321 V N 1.571 121.286 119.914 -0.331 0.000 2.759 321 V HA -0.155 3.959 4.120 -0.010 0.000 0.256 321 V C 2.318 178.312 176.094 -0.167 0.000 1.080 321 V CA 1.101 63.188 62.300 -0.354 0.000 1.101 321 V CB -0.515 30.961 31.823 -0.578 0.000 0.698 321 V HN 0.223 nan 8.190 nan 0.000 0.477 322 L N -0.250 120.826 121.223 -0.246 0.000 2.645 322 L HA 0.174 4.509 4.340 -0.010 0.000 0.235 322 L C 0.697 177.424 176.870 -0.238 0.000 1.150 322 L CA 0.373 55.042 54.840 -0.285 0.000 0.911 322 L CB -0.314 41.540 42.059 -0.341 0.000 1.077 322 L HN 0.395 nan 8.230 nan 0.000 0.438 323 E N -0.858 119.236 120.200 -0.178 0.000 2.249 323 E HA 0.248 4.592 4.350 -0.010 0.000 0.263 323 E C -0.744 175.789 176.600 -0.110 0.000 0.950 323 E CA -1.018 55.302 56.400 -0.133 0.000 0.827 323 E CB 1.351 30.994 29.700 -0.096 0.000 1.220 323 E HN -0.039 nan 8.360 nan 0.000 0.411 324 D N 1.121 121.465 120.400 -0.094 0.000 2.354 324 D HA 0.019 4.653 4.640 -0.010 0.000 0.238 324 D C 0.635 176.917 176.300 -0.030 0.000 1.250 324 D CA 0.405 54.362 54.000 -0.072 0.000 0.911 324 D CB 0.330 41.091 40.800 -0.065 0.000 1.163 324 D HN 0.372 nan 8.370 nan 0.000 0.456 325 N N -0.139 118.549 118.700 -0.020 0.000 3.558 325 N HA -0.187 4.547 4.740 -0.010 0.000 0.226 325 N C -1.140 174.383 175.510 0.021 0.000 0.886 325 N CA 0.998 54.043 53.050 -0.008 0.000 0.948 325 N CB -0.692 37.785 38.487 -0.016 0.000 0.896 325 N HN 0.584 nan 8.380 nan 0.000 0.604 326 D N -0.488 119.909 120.400 -0.005 0.000 2.326 326 D HA 0.573 5.207 4.640 -0.010 0.000 0.251 326 D C -0.118 176.192 176.300 0.017 0.000 1.023 326 D CA -0.085 53.879 54.000 -0.061 0.000 0.966 326 D CB 0.528 41.253 40.800 -0.125 0.000 1.156 326 D HN 0.579 nan 8.370 nan 0.000 0.494 327 Y N -2.855 117.427 120.300 -0.029 0.000 2.609 327 Y HA 0.753 5.296 4.550 -0.010 0.000 0.342 327 Y C 0.015 175.898 175.900 -0.028 0.000 1.058 327 Y CA -1.400 56.680 58.100 -0.033 0.000 1.055 327 Y CB 1.153 39.586 38.460 -0.046 0.000 1.292 327 Y HN 0.550 nan 8.280 nan 0.000 0.476 328 G N 0.379 109.278 108.800 0.165 0.000 2.753 328 G HA2 0.404 4.359 3.960 -0.010 0.000 0.285 328 G HA3 0.404 4.359 3.960 -0.010 0.000 0.285 328 G C -0.011 174.969 174.900 0.133 0.000 1.344 328 G CA -1.056 44.089 45.100 0.076 0.000 1.050 328 G HN 0.944 nan 8.290 nan 0.000 0.532 329 R N -1.332 119.198 120.500 0.050 0.000 2.316 329 R HA 0.220 4.555 4.340 -0.010 0.000 0.202 329 R C 1.925 178.307 176.300 0.137 0.000 1.029 329 R CA 1.160 57.254 56.100 -0.011 0.000 1.018 329 R CB -0.220 29.934 30.300 -0.244 0.000 0.888 329 R HN 0.327 nan 8.270 nan 0.000 0.471 330 A N 1.930 124.887 122.820 0.228 0.000 2.125 330 A HA -0.080 4.234 4.320 -0.010 0.000 0.219 330 A C 2.318 180.081 177.584 0.299 0.000 1.156 330 A CA 1.253 53.505 52.037 0.358 0.000 0.671 330 A CB -0.508 18.677 19.000 0.309 0.000 0.794 330 A HN 0.343 nan 8.150 nan 0.000 0.459 331 V N -1.812 118.214 119.914 0.186 0.000 2.469 331 V HA -0.267 3.847 4.120 -0.010 0.000 0.251 331 V C 1.731 177.933 176.094 0.181 0.000 1.064 331 V CA 2.523 64.903 62.300 0.134 0.000 1.066 331 V CB -0.857 30.963 31.823 -0.004 0.000 0.667 331 V HN 0.401 nan 8.190 nan 0.000 0.461 332 D N -0.037 120.413 120.400 0.084 0.000 2.117 332 D HA -0.151 4.483 4.640 -0.010 0.000 0.197 332 D C 1.795 178.053 176.300 -0.070 0.000 0.987 332 D CA 1.997 55.966 54.000 -0.052 0.000 0.829 332 D CB -0.386 40.293 40.800 -0.203 0.000 0.961 332 D HN 0.763 nan 8.370 nan 0.000 0.460 333 W N 0.333 121.766 121.300 0.221 0.000 2.436 333 W HA -0.054 4.598 4.660 -0.014 0.000 0.284 333 W C 2.380 179.024 176.519 0.208 0.000 1.225 333 W CA -0.302 57.145 57.345 0.170 0.000 1.271 333 W CB -0.405 29.144 29.460 0.149 0.000 1.114 333 W HN 0.070 nan 8.180 nan 0.000 0.559 334 W N 1.620 123.088 121.300 0.279 0.000 2.358 334 W HA -0.151 4.504 4.660 -0.008 0.000 0.303 334 W C 1.914 178.548 176.519 0.191 0.000 1.208 334 W CA 2.258 59.723 57.345 0.199 0.000 1.274 334 W CB -1.003 28.540 29.460 0.138 0.000 1.138 334 W HN -0.029 nan 8.180 nan 0.000 0.515 335 G N 1.805 110.840 108.800 0.390 0.000 2.459 335 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.217 335 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.217 335 G C 1.411 176.433 174.900 0.203 0.000 1.183 335 G CA 1.368 46.653 45.100 0.307 0.000 0.776 335 G HN 0.300 nan 8.290 nan 0.000 0.552 336 L N 1.768 123.098 121.223 0.179 0.000 1.990 336 L HA 0.017 4.351 4.340 -0.010 0.000 0.213 336 L C 2.863 179.812 176.870 0.132 0.000 1.072 336 L CA 2.636 57.587 54.840 0.184 0.000 0.755 336 L CB -1.156 41.083 42.059 0.300 0.000 0.889 336 L HN 0.198 nan 8.230 nan 0.000 0.432 337 G N -1.075 107.764 108.800 0.065 0.000 2.513 337 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.219 337 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.219 337 G C 1.528 176.365 174.900 -0.105 0.000 1.160 337 G CA 1.424 46.483 45.100 -0.069 0.000 0.767 337 G HN 0.389 nan 8.290 nan 0.000 0.571 338 V N 1.182 120.994 119.914 -0.170 0.000 2.307 338 V HA -0.196 3.918 4.120 -0.010 0.000 0.245 338 V C 3.200 179.330 176.094 0.060 0.000 1.045 338 V CA 1.844 64.058 62.300 -0.143 0.000 1.024 338 V CB -0.608 31.083 31.823 -0.220 0.000 0.651 338 V HN 0.427 nan 8.190 nan 0.000 0.449 339 V N -2.658 117.366 119.914 0.183 0.000 2.358 339 V HA -0.243 3.871 4.120 -0.010 0.000 0.246 339 V C 2.408 178.594 176.094 0.153 0.000 1.047 339 V CA 1.759 64.187 62.300 0.213 0.000 1.035 339 V CB -0.909 31.048 31.823 0.224 0.000 0.658 339 V HN 0.351 nan 8.190 nan 0.000 0.452 340 M N -0.389 119.286 119.600 0.124 0.000 2.108 340 M HA -0.131 4.343 4.480 -0.010 0.000 0.261 340 M C 2.331 178.651 176.300 0.033 0.000 1.066 340 M CA 2.179 57.523 55.300 0.074 0.000 1.107 340 M CB -1.398 31.206 32.600 0.006 0.000 1.356 340 M HN 0.591 nan 8.290 nan 0.000 0.406 341 Y N 1.366 121.623 120.300 -0.071 0.000 2.145 341 Y HA -0.230 4.314 4.550 -0.010 0.000 0.286 341 Y C 2.241 178.093 175.900 -0.079 0.000 1.145 341 Y CA 2.031 60.075 58.100 -0.093 0.000 1.148 341 Y CB -0.173 38.189 38.460 -0.162 0.000 0.981 341 Y HN 0.353 nan 8.280 nan 0.000 0.507 342 E N -0.458 119.810 120.200 0.113 0.000 2.072 342 E HA -0.236 4.108 4.350 -0.010 0.000 0.191 342 E C 2.214 178.766 176.600 -0.079 0.000 0.985 342 E CA 1.578 57.995 56.400 0.027 0.000 0.801 342 E CB -0.235 29.503 29.700 0.063 0.000 0.750 342 E HN 0.537 nan 8.360 nan 0.000 0.452 343 M N -0.312 119.276 119.600 -0.020 0.000 2.159 343 M HA -0.162 4.312 4.480 -0.010 0.000 0.263 343 M C 2.145 178.422 176.300 -0.037 0.000 1.063 343 M CA 1.468 56.762 55.300 -0.009 0.000 1.110 343 M CB -0.048 32.718 32.600 0.276 0.000 1.374 343 M HN 0.177 nan 8.290 nan 0.000 0.411 344 M N -2.031 117.523 119.600 -0.076 0.000 2.545 344 M HA -0.018 4.456 4.480 -0.010 0.000 0.264 344 M C 1.576 177.758 176.300 -0.196 0.000 1.155 344 M CA 0.568 55.809 55.300 -0.100 0.000 1.162 344 M CB 0.387 32.924 32.600 -0.106 0.000 1.330 344 M HN 0.310 nan 8.290 nan 0.000 0.479 345 C N 0.068 119.166 119.300 -0.336 0.000 2.926 345 C HA 0.416 4.870 4.460 -0.010 0.000 0.272 345 C C 1.654 176.504 174.990 -0.232 0.000 1.249 345 C CA -0.005 58.785 59.018 -0.381 0.000 1.691 345 C CB -0.670 26.562 27.740 -0.846 0.000 1.983 345 C HN 0.820 nan 8.230 nan 0.000 0.615 346 G N 2.155 110.839 108.800 -0.194 0.000 2.153 346 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.252 346 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.252 346 G C 0.012 174.847 174.900 -0.108 0.000 0.994 346 G CA 0.723 45.727 45.100 -0.160 0.000 0.698 346 G HN 0.823 nan 8.290 nan 0.000 0.521 347 R N -1.829 118.640 120.500 -0.052 0.000 2.712 347 R HA 0.685 5.019 4.340 -0.010 0.000 0.272 347 R C -0.381 175.966 176.300 0.078 0.000 1.032 347 R CA -1.345 54.749 56.100 -0.009 0.000 0.874 347 R CB 0.683 30.978 30.300 -0.009 0.000 1.256 347 R HN 0.131 nan 8.270 nan 0.000 0.468 348 L N 2.034 123.252 121.223 -0.008 0.000 2.483 348 L HA 0.150 4.484 4.340 -0.010 0.000 0.276 348 L C -1.162 175.593 176.870 -0.192 0.000 1.213 348 L CA -1.526 53.271 54.840 -0.072 0.000 0.843 348 L CB 0.678 42.693 42.059 -0.073 0.000 1.107 348 L HN 0.630 nan 8.230 nan 0.000 0.487 349 P HA -0.100 nan 4.420 nan 0.000 0.219 349 P C -0.306 176.315 177.300 -1.131 0.000 1.150 349 P CA 1.308 63.598 63.100 -1.350 0.000 0.814 349 P CB 0.186 30.750 31.700 -1.893 0.000 0.787 350 F N -1.367 118.481 119.950 -0.169 0.000 2.556 350 F HA 0.554 5.075 4.527 -0.010 0.000 0.314 350 F C -0.414 175.435 175.800 0.082 0.000 1.106 350 F CA -1.165 56.812 58.000 -0.037 0.000 0.911 350 F CB 1.577 40.573 39.000 -0.007 0.000 1.190 350 F HN -0.250 nan 8.300 nan 0.000 0.448 351 Y N 2.923 123.287 120.300 0.106 0.000 2.480 351 Y HA 0.514 5.059 4.550 -0.009 0.000 0.329 351 Y C -1.665 174.261 175.900 0.043 0.000 1.127 351 Y CA -0.997 57.138 58.100 0.059 0.000 1.037 351 Y CB 1.644 40.118 38.460 0.023 0.000 1.320 351 Y HN 0.719 nan 8.280 nan 0.000 0.446 352 N N 3.968 122.117 118.700 -0.918 0.000 2.555 352 N HA 0.095 4.829 4.740 -0.010 0.000 0.265 352 N C -0.251 174.736 175.510 -0.871 0.000 1.135 352 N CA -0.163 52.407 53.050 -0.799 0.000 0.925 352 N CB 2.097 40.389 38.487 -0.325 0.000 1.662 352 N HN 0.945 nan 8.380 nan 0.000 0.489 353 Q N 0.311 119.750 119.800 -0.602 0.000 2.297 353 Q HA 0.008 4.342 4.340 -0.010 0.000 0.204 353 Q C -0.295 175.527 176.000 -0.297 0.000 0.962 353 Q CA 0.867 56.471 55.803 -0.332 0.000 0.879 353 Q CB 0.102 28.768 28.738 -0.121 0.000 0.947 353 Q HN 0.370 nan 8.270 nan 0.000 0.462 354 D N 0.495 120.735 120.400 -0.266 0.000 2.325 354 D HA 0.046 4.680 4.640 -0.010 0.000 0.251 354 D C 0.125 176.278 176.300 -0.246 0.000 1.196 354 D CA -0.031 53.826 54.000 -0.238 0.000 0.866 354 D CB 0.667 41.371 40.800 -0.160 0.000 1.101 354 D HN 0.266 nan 8.370 nan 0.000 0.476 355 H N 2.297 121.158 119.070 -0.349 0.000 2.389 355 H HA -0.071 4.479 4.556 -0.010 0.000 0.299 355 H C 1.331 176.239 175.328 -0.699 0.000 1.081 355 H CA 0.782 56.418 56.048 -0.686 0.000 1.345 355 H CB 0.690 30.051 29.762 -0.668 0.000 1.393 355 H HN 0.563 nan 8.280 nan 0.000 0.520 356 E N 0.627 120.722 120.200 -0.175 0.000 2.070 356 E HA -0.186 4.158 4.350 -0.010 0.000 0.197 356 E C 2.305 178.864 176.600 -0.069 0.000 1.004 356 E CA 0.766 57.135 56.400 -0.052 0.000 0.805 356 E CB 0.103 29.795 29.700 -0.013 0.000 0.744 356 E HN 0.378 nan 8.360 nan 0.000 0.451 357 R N 0.298 120.732 120.500 -0.110 0.000 2.075 357 R HA -0.114 4.221 4.340 -0.010 0.000 0.232 357 R C 2.498 178.738 176.300 -0.101 0.000 1.126 357 R CA 0.687 56.732 56.100 -0.090 0.000 0.963 357 R CB -0.664 29.574 30.300 -0.102 0.000 0.858 357 R HN 0.188 nan 8.270 nan 0.000 0.435 358 L N 0.438 121.549 121.223 -0.187 0.000 2.056 358 L HA -0.060 4.274 4.340 -0.010 0.000 0.207 358 L C 1.996 178.838 176.870 -0.047 0.000 1.078 358 L CA 1.612 56.352 54.840 -0.166 0.000 0.749 358 L CB -0.646 41.249 42.059 -0.273 0.000 0.901 358 L HN 0.036 nan 8.230 nan 0.000 0.433 359 F N -0.201 119.724 119.950 -0.043 0.000 2.234 359 F HA -0.162 4.359 4.527 -0.010 0.000 0.299 359 F C 2.528 178.261 175.800 -0.110 0.000 1.087 359 F CA 0.842 58.795 58.000 -0.078 0.000 1.340 359 F CB -0.174 38.803 39.000 -0.039 0.000 1.031 359 F HN 0.271 nan 8.300 nan 0.000 0.500 360 E N 1.253 121.503 120.200 0.082 0.000 2.072 360 E HA -0.188 4.156 4.350 -0.010 0.000 0.191 360 E C 2.200 178.771 176.600 -0.049 0.000 0.985 360 E CA 0.897 57.301 56.400 0.006 0.000 0.801 360 E CB -0.118 29.583 29.700 0.002 0.000 0.750 360 E HN 0.419 nan 8.360 nan 0.000 0.452 361 L N 0.544 121.733 121.223 -0.057 0.000 2.017 361 L HA -0.192 4.143 4.340 -0.010 0.000 0.208 361 L C 2.564 179.168 176.870 -0.443 0.000 1.073 361 L CA 1.073 55.858 54.840 -0.092 0.000 0.745 361 L CB -0.380 41.713 42.059 0.056 0.000 0.894 361 L HN 0.273 nan 8.230 nan 0.000 0.432 362 I N -0.355 119.898 120.570 -0.528 0.000 2.208 362 I HA -0.338 3.826 4.170 -0.010 0.000 0.245 362 I C 2.368 178.192 176.117 -0.488 0.000 1.097 362 I CA 1.487 62.322 61.300 -0.775 0.000 1.363 362 I CB -0.177 37.639 38.000 -0.307 0.000 1.051 362 I HN 0.233 nan 8.210 nan 0.000 0.413 363 L N -0.785 120.274 121.223 -0.273 0.000 2.179 363 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 363 L C 2.224 179.022 176.870 -0.120 0.000 1.096 363 L CA 0.790 55.520 54.840 -0.184 0.000 0.779 363 L CB -0.130 41.852 42.059 -0.128 0.000 0.922 363 L HN 0.254 nan 8.230 nan 0.000 0.443 364 M N -1.758 117.781 119.600 -0.102 0.000 2.571 364 M HA 0.171 4.645 4.480 -0.010 0.000 0.259 364 M C 0.549 176.854 176.300 0.008 0.000 1.205 364 M CA 0.257 55.535 55.300 -0.036 0.000 1.138 364 M CB -0.450 32.136 32.600 -0.023 0.000 1.329 364 M HN -0.094 nan 8.290 nan 0.000 0.503 365 E N 2.118 122.331 120.200 0.023 0.000 2.283 365 E HA 0.212 4.556 4.350 -0.010 0.000 0.278 365 E C -0.698 176.048 176.600 0.244 0.000 1.027 365 E CA 0.076 56.563 56.400 0.145 0.000 0.843 365 E CB 0.823 30.667 29.700 0.241 0.000 1.062 365 E HN 0.115 nan 8.360 nan 0.000 0.401 366 E N 3.172 123.460 120.200 0.148 0.000 2.338 366 E HA 0.156 4.501 4.350 -0.010 0.000 0.272 366 E C 0.136 176.741 176.600 0.008 0.000 1.029 366 E CA -0.338 56.119 56.400 0.095 0.000 0.872 366 E CB 0.595 30.316 29.700 0.035 0.000 1.015 366 E HN 0.525 nan 8.360 nan 0.000 0.417 367 I N 0.314 120.815 120.570 -0.114 0.000 2.696 367 I HA 0.249 4.413 4.170 -0.010 0.000 0.284 367 I C -0.062 175.720 176.117 -0.558 0.000 1.129 367 I CA -0.309 60.718 61.300 -0.455 0.000 1.410 367 I CB 0.578 38.229 38.000 -0.582 0.000 1.399 367 I HN 0.292 nan 8.210 nan 0.000 0.579 368 R N 4.360 124.547 120.500 -0.523 0.000 2.732 368 R HA 0.683 5.017 4.340 -0.010 0.000 0.278 368 R C -1.508 174.502 176.300 -0.484 0.000 0.976 368 R CA -0.596 55.248 56.100 -0.427 0.000 0.963 368 R CB 1.839 32.039 30.300 -0.168 0.000 1.150 368 R HN 0.504 nan 8.270 nan 0.000 0.478 369 F N 0.909 120.888 119.950 0.048 0.000 2.532 369 F HA 0.417 4.939 4.527 -0.009 0.000 0.321 369 F C -1.780 174.001 175.800 -0.031 0.000 1.089 369 F CA -2.879 55.120 58.000 -0.001 0.000 0.926 369 F CB 0.810 39.803 39.000 -0.011 0.000 1.168 369 F HN 0.264 nan 8.300 nan 0.000 0.459 370 P HA 0.201 nan 4.420 nan 0.000 0.267 370 P C 0.603 177.941 177.300 0.064 0.000 1.200 370 P CA -0.171 62.958 63.100 0.048 0.000 0.772 370 P CB 0.790 32.484 31.700 -0.010 0.000 0.855 371 R N 0.755 121.279 120.500 0.041 0.000 2.081 371 R HA -0.109 4.225 4.340 -0.010 0.000 0.235 371 R C 1.863 178.169 176.300 0.011 0.000 1.131 371 R CA 2.033 58.152 56.100 0.033 0.000 0.960 371 R CB -1.020 29.293 30.300 0.022 0.000 0.856 371 R HN 0.659 nan 8.270 nan 0.000 0.436 372 T N -0.720 113.835 114.554 0.001 0.000 3.051 372 T HA -0.011 4.333 4.350 -0.010 0.000 0.269 372 T C 0.839 175.528 174.700 -0.019 0.000 1.127 372 T CA 0.085 62.179 62.100 -0.010 0.000 1.107 372 T CB -0.128 68.732 68.868 -0.013 0.000 0.898 372 T HN -0.077 nan 8.240 nan 0.000 0.517 373 L N 3.701 124.910 121.223 -0.024 0.000 2.485 373 L HA 0.263 4.597 4.340 -0.010 0.000 0.275 373 L C 0.819 177.654 176.870 -0.058 0.000 1.207 373 L CA 0.028 54.839 54.840 -0.048 0.000 0.855 373 L CB 0.546 42.562 42.059 -0.073 0.000 1.114 373 L HN 0.446 nan 8.230 nan 0.000 0.485 374 S N 5.395 121.070 115.700 -0.042 0.000 2.579 374 S HA 0.275 4.739 4.470 -0.010 0.000 0.275 374 S C -1.642 172.920 174.600 -0.063 0.000 1.345 374 S CA -0.736 57.446 58.200 -0.031 0.000 1.031 374 S CB 0.585 63.790 63.200 0.008 0.000 0.892 374 S HN 0.624 nan 8.310 nan 0.000 0.529 375 P HA -0.184 nan 4.420 nan 0.000 0.216 375 P C 1.394 178.666 177.300 -0.048 0.000 1.150 375 P CA 1.428 64.486 63.100 -0.070 0.000 0.837 375 P CB -0.103 31.573 31.700 -0.039 0.000 0.786 376 E N 0.498 120.713 120.200 0.025 0.000 2.152 376 E HA -0.105 4.239 4.350 -0.010 0.000 0.192 376 E C 2.030 178.716 176.600 0.143 0.000 0.983 376 E CA 1.250 57.731 56.400 0.136 0.000 0.818 376 E CB -1.169 28.631 29.700 0.166 0.000 0.758 376 E HN 0.146 nan 8.360 nan 0.000 0.467 377 A N 2.349 125.213 122.820 0.073 0.000 1.858 377 A HA -0.196 4.118 4.320 -0.010 0.000 0.216 377 A C 2.224 179.609 177.584 -0.332 0.000 1.190 377 A CA 1.874 53.813 52.037 -0.163 0.000 0.617 377 A CB -0.446 18.507 19.000 -0.079 0.000 0.827 377 A HN 0.186 nan 8.150 nan 0.000 0.443 378 K N -0.464 119.691 120.400 -0.408 0.000 2.063 378 K HA -0.133 4.181 4.320 -0.010 0.000 0.208 378 K C 2.470 178.776 176.600 -0.490 0.000 1.048 378 K CA 1.466 57.254 56.287 -0.832 0.000 0.928 378 K CB -0.274 31.688 32.500 -0.895 0.000 0.713 378 K HN 0.442 nan 8.250 nan 0.000 0.442 379 S N 1.037 116.616 115.700 -0.201 0.000 2.368 379 S HA -0.133 4.331 4.470 -0.010 0.000 0.225 379 S C 1.912 176.495 174.600 -0.028 0.000 1.030 379 S CA 0.976 59.176 58.200 0.000 0.000 0.999 379 S CB -0.188 63.109 63.200 0.163 0.000 0.844 379 S HN 0.230 nan 8.310 nan 0.000 0.459 380 L N 1.602 122.682 121.223 -0.237 0.000 2.017 380 L HA 0.068 4.402 4.340 -0.010 0.000 0.208 380 L C 2.148 178.852 176.870 -0.277 0.000 1.073 380 L CA 1.728 56.229 54.840 -0.564 0.000 0.745 380 L CB -0.674 40.944 42.059 -0.736 0.000 0.894 380 L HN 0.378 nan 8.230 nan 0.000 0.432 381 L N -0.678 120.428 121.223 -0.195 0.000 2.046 381 L HA -0.179 4.155 4.340 -0.010 0.000 0.208 381 L C 2.676 179.612 176.870 0.109 0.000 1.077 381 L CA 1.144 55.985 54.840 0.001 0.000 0.747 381 L CB -0.987 41.189 42.059 0.194 0.000 0.896 381 L HN 0.380 nan 8.230 nan 0.000 0.432 382 A N 0.310 123.221 122.820 0.152 0.000 1.933 382 A HA -0.131 4.183 4.320 -0.010 0.000 0.218 382 A C 2.391 180.053 177.584 0.129 0.000 1.175 382 A CA 1.845 54.009 52.037 0.212 0.000 0.628 382 A CB -1.144 17.977 19.000 0.201 0.000 0.814 382 A HN 0.450 nan 8.150 nan 0.000 0.444 383 G N -0.510 108.329 108.800 0.064 0.000 2.396 383 G HA2 -0.038 3.917 3.960 -0.010 0.000 0.214 383 G HA3 -0.038 3.917 3.960 -0.010 0.000 0.214 383 G C 1.544 176.490 174.900 0.077 0.000 1.166 383 G CA 0.837 45.977 45.100 0.066 0.000 0.793 383 G HN 0.409 nan 8.290 nan 0.000 0.533 384 L N -0.054 121.189 121.223 0.033 0.000 2.093 384 L HA 0.144 4.478 4.340 -0.010 0.000 0.208 384 L C 1.867 178.803 176.870 0.111 0.000 1.085 384 L CA 0.517 55.407 54.840 0.083 0.000 0.755 384 L CB -0.170 41.913 42.059 0.041 0.000 0.904 384 L HN 0.128 nan 8.230 nan 0.000 0.435 385 L N -0.021 121.207 121.223 0.009 0.000 2.851 385 L HA 0.113 4.447 4.340 -0.010 0.000 0.237 385 L C 0.231 177.290 176.870 0.315 0.000 1.257 385 L CA -0.307 54.478 54.840 -0.092 0.000 1.061 385 L CB -0.274 41.576 42.059 -0.347 0.000 1.372 385 L HN -0.044 nan 8.230 nan 0.000 0.493 386 K N 1.077 121.676 120.400 0.332 0.000 2.383 386 K HA 0.054 4.368 4.320 -0.010 0.000 0.286 386 K C 1.040 177.862 176.600 0.370 0.000 1.051 386 K CA 0.237 56.704 56.287 0.300 0.000 0.974 386 K CB 0.709 33.333 32.500 0.206 0.000 0.968 386 K HN 0.040 nan 8.250 nan 0.000 0.475 387 K N 1.429 122.004 120.400 0.292 0.000 2.097 387 K HA -0.132 4.182 4.320 -0.010 0.000 0.206 387 K C 0.196 176.820 176.600 0.041 0.000 1.049 387 K CA 1.082 57.451 56.287 0.137 0.000 0.933 387 K CB 0.022 32.565 32.500 0.071 0.000 0.717 387 K HN 0.581 nan 8.250 nan 0.000 0.442 388 D N 0.803 121.250 120.400 0.078 0.000 2.325 388 D HA 0.026 4.660 4.640 -0.010 0.000 0.251 388 D C -1.668 174.684 176.300 0.086 0.000 1.196 388 D CA -2.374 51.659 54.000 0.056 0.000 0.866 388 D CB 1.329 42.162 40.800 0.056 0.000 1.101 388 D HN -0.070 nan 8.370 nan 0.000 0.476 389 P HA -0.139 nan 4.420 nan 0.000 0.220 389 P C 0.897 178.263 177.300 0.109 0.000 1.148 389 P CA 0.964 64.130 63.100 0.110 0.000 0.803 389 P CB 0.458 32.211 31.700 0.090 0.000 0.782 390 K N -0.135 120.312 120.400 0.080 0.000 2.148 390 K HA -0.096 4.218 4.320 -0.010 0.000 0.204 390 K C 2.218 178.861 176.600 0.072 0.000 1.050 390 K CA 1.156 57.484 56.287 0.070 0.000 0.942 390 K CB -0.148 32.382 32.500 0.051 0.000 0.724 390 K HN 0.284 nan 8.250 nan 0.000 0.446 391 Q N 0.235 120.082 119.800 0.078 0.000 2.408 391 Q HA 0.030 4.364 4.340 -0.010 0.000 0.205 391 Q C 0.414 176.472 176.000 0.096 0.000 0.919 391 Q CA -0.124 55.726 55.803 0.079 0.000 0.932 391 Q CB 0.450 29.235 28.738 0.078 0.000 1.058 391 Q HN 0.137 nan 8.270 nan 0.000 0.517 392 R N 1.391 121.964 120.500 0.121 0.000 2.543 392 R HA 0.080 4.414 4.340 -0.010 0.000 0.277 392 R C -0.516 175.842 176.300 0.097 0.000 1.074 392 R CA -0.309 55.881 56.100 0.149 0.000 1.076 392 R CB 0.358 30.792 30.300 0.223 0.000 0.993 392 R HN 0.022 nan 8.270 nan 0.000 0.459 393 L N 4.916 126.179 121.223 0.067 0.000 2.534 393 L HA 0.121 4.455 4.340 -0.010 0.000 0.271 393 L C 1.118 177.884 176.870 -0.173 0.000 1.178 393 L CA 2.068 56.892 54.840 -0.026 0.000 0.907 393 L CB 0.814 42.856 42.059 -0.028 0.000 1.164 393 L HN 1.001 nan 8.230 nan 0.000 0.482 394 G N 2.810 111.434 108.800 -0.294 0.000 2.217 394 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.246 394 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.246 394 G C 0.876 175.706 174.900 -0.117 0.000 0.990 394 G CA 0.312 45.048 45.100 -0.606 0.000 0.627 394 G HN 1.179 nan 8.290 nan 0.000 0.522 395 G N 0.626 109.461 108.800 0.058 0.000 2.650 395 G HA2 0.466 4.420 3.960 -0.010 0.000 0.214 395 G HA3 0.466 4.420 3.960 -0.010 0.000 0.214 395 G C 1.085 176.055 174.900 0.115 0.000 1.136 395 G CA 1.209 46.411 45.100 0.170 0.000 0.789 395 G HN 1.229 nan 8.290 nan 0.000 0.536 396 G N 0.370 109.207 108.800 0.061 0.000 2.553 396 G HA2 0.407 4.361 3.960 -0.010 0.000 0.278 396 G HA3 0.407 4.361 3.960 -0.010 0.000 0.278 396 G C -1.056 173.879 174.900 0.058 0.000 1.349 396 G CA -0.558 44.571 45.100 0.049 0.000 1.037 396 G HN -0.006 nan 8.290 nan 0.000 0.508 397 P HA -0.024 nan 4.420 nan 0.000 0.223 397 P C 1.943 179.269 177.300 0.043 0.000 1.151 397 P CA 1.500 64.627 63.100 0.045 0.000 0.787 397 P CB 0.175 31.893 31.700 0.030 0.000 0.788 398 S N -2.067 113.647 115.700 0.023 0.000 2.561 398 S HA -0.038 4.427 4.470 -0.010 0.000 0.225 398 S C 1.010 175.617 174.600 0.011 0.000 0.977 398 S CA 0.656 58.860 58.200 0.007 0.000 0.926 398 S CB -1.057 62.130 63.200 -0.022 0.000 0.769 398 S HN 0.112 nan 8.310 nan 0.000 0.533 399 D N 1.953 122.384 120.400 0.052 0.000 4.134 399 D HA -0.371 4.263 4.640 -0.010 0.000 0.141 399 D C 1.347 177.597 176.300 -0.083 0.000 0.779 399 D CA 2.280 56.368 54.000 0.147 0.000 1.126 399 D CB -1.552 39.425 40.800 0.294 0.000 0.523 399 D HN 0.545 nan 8.370 nan 0.000 0.513 400 A N -0.711 122.104 122.820 -0.008 0.000 2.067 400 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 400 A C 1.831 179.182 177.584 -0.387 0.000 1.158 400 A CA 1.989 53.868 52.037 -0.263 0.000 0.661 400 A CB -0.323 18.675 19.000 -0.003 0.000 0.801 400 A HN 0.369 nan 8.150 nan 0.000 0.452 401 K N 0.592 120.845 120.400 -0.244 0.000 2.103 401 K HA -0.162 4.153 4.320 -0.010 0.000 0.207 401 K C 1.609 178.086 176.600 -0.205 0.000 1.048 401 K CA 1.536 57.688 56.287 -0.225 0.000 0.930 401 K CB -0.450 31.977 32.500 -0.121 0.000 0.716 401 K HN 0.715 nan 8.250 nan 0.000 0.444 402 E N 0.561 120.638 120.200 -0.204 0.000 2.051 402 E HA -0.130 4.214 4.350 -0.010 0.000 0.192 402 E C 2.103 178.627 176.600 -0.127 0.000 0.991 402 E CA 1.264 57.578 56.400 -0.143 0.000 0.799 402 E CB -0.089 29.520 29.700 -0.153 0.000 0.748 402 E HN -0.007 nan 8.360 nan 0.000 0.449 403 V N 1.296 121.024 119.914 -0.311 0.000 2.358 403 V HA -0.260 3.854 4.120 -0.010 0.000 0.246 403 V C 2.307 178.366 176.094 -0.058 0.000 1.047 403 V CA 1.594 63.762 62.300 -0.219 0.000 1.035 403 V CB -0.425 31.066 31.823 -0.554 0.000 0.658 403 V HN 0.293 nan 8.190 nan 0.000 0.452 404 M N -0.451 118.932 119.600 -0.362 0.000 2.175 404 M HA -0.167 4.307 4.480 -0.010 0.000 0.264 404 M C 1.976 178.353 176.300 0.129 0.000 1.063 404 M CA 1.716 56.707 55.300 -0.516 0.000 1.119 404 M CB -0.402 31.459 32.600 -1.231 0.000 1.377 404 M HN 0.359 nan 8.290 nan 0.000 0.415 405 E N -0.935 119.312 120.200 0.078 0.000 2.502 405 E HA -0.036 4.308 4.350 -0.010 0.000 0.194 405 E C 0.537 177.269 176.600 0.220 0.000 1.062 405 E CA -0.167 56.328 56.400 0.159 0.000 0.867 405 E CB -0.001 29.734 29.700 0.058 0.000 0.888 405 E HN 0.372 nan 8.360 nan 0.000 0.510 406 H N 1.221 120.428 119.070 0.228 0.000 2.790 406 H HA 0.087 4.635 4.556 -0.013 0.000 0.358 406 H C 1.129 176.601 175.328 0.241 0.000 1.103 406 H CA 0.672 56.852 56.048 0.219 0.000 1.426 406 H CB 0.713 30.620 29.762 0.243 0.000 1.424 406 H HN 0.006 nan 8.280 nan 0.000 0.599 407 R N 2.908 123.292 120.500 -0.193 0.000 2.152 407 R HA -0.170 4.165 4.340 -0.010 0.000 0.232 407 R C 1.903 178.279 176.300 0.127 0.000 1.117 407 R CA 1.165 57.247 56.100 -0.030 0.000 0.981 407 R CB -0.209 30.004 30.300 -0.146 0.000 0.870 407 R HN 0.560 nan 8.270 nan 0.000 0.451 408 F N 0.171 120.233 119.950 0.186 0.000 2.202 408 F HA -0.172 4.354 4.527 -0.002 0.000 0.301 408 F C 0.922 176.568 175.800 -0.256 0.000 1.082 408 F CA 1.435 59.372 58.000 -0.104 0.000 1.313 408 F CB -0.007 38.805 39.000 -0.312 0.000 1.024 408 F HN -0.112 nan 8.300 nan 0.000 0.495 409 F N -0.487 119.586 119.950 0.206 0.000 2.660 409 F HA 0.139 4.656 4.527 -0.018 0.000 0.297 409 F C 1.524 177.329 175.800 0.007 0.000 1.132 409 F CA -0.477 57.565 58.000 0.070 0.000 1.372 409 F CB -0.168 39.059 39.000 0.378 0.000 1.003 409 F HN -0.044 nan 8.300 nan 0.000 0.524 410 L N 0.990 122.267 121.223 0.090 0.000 2.051 410 L HA -0.239 4.095 4.340 -0.010 0.000 0.214 410 L C 2.236 179.104 176.870 -0.003 0.000 1.076 410 L CA 2.223 57.092 54.840 0.048 0.000 0.758 410 L CB -0.831 41.223 42.059 -0.010 0.000 0.890 410 L HN 0.204 nan 8.230 nan 0.000 0.433 411 S N -1.171 114.489 115.700 -0.066 0.000 2.685 411 S HA 0.273 4.737 4.470 -0.010 0.000 0.240 411 S C 0.327 174.849 174.600 -0.129 0.000 0.967 411 S CA -0.590 57.555 58.200 -0.091 0.000 1.009 411 S CB -0.734 62.398 63.200 -0.113 0.000 0.776 411 S HN 0.180 nan 8.310 nan 0.000 0.467 412 I N 2.821 123.285 120.570 -0.176 0.000 2.389 412 I HA 0.387 4.551 4.170 -0.010 0.000 0.288 412 I C -0.394 175.449 176.117 -0.457 0.000 0.999 412 I CA -0.582 60.486 61.300 -0.387 0.000 1.129 412 I CB 1.463 39.052 38.000 -0.684 0.000 1.288 412 I HN 0.271 nan 8.210 nan 0.000 0.444 413 N N 5.354 123.859 118.700 -0.325 0.000 2.414 413 N HA 0.089 4.824 4.740 -0.010 0.000 0.256 413 N C 0.406 175.772 175.510 -0.240 0.000 1.029 413 N CA -0.168 52.764 53.050 -0.196 0.000 0.948 413 N CB 0.952 39.396 38.487 -0.071 0.000 1.102 413 N HN 0.492 nan 8.380 nan 0.000 0.496 414 W N 2.002 123.308 121.300 0.010 0.000 2.584 414 W HA 0.039 4.725 4.660 0.043 0.000 0.264 414 W C 2.004 178.534 176.519 0.017 0.000 1.264 414 W CA 0.012 57.360 57.345 0.004 0.000 1.306 414 W CB 0.337 29.793 29.460 -0.006 0.000 1.110 414 W HN 0.591 nan 8.180 nan 0.000 0.606 415 Q N -0.113 119.798 119.800 0.184 0.000 2.187 415 Q HA -0.142 4.192 4.340 -0.010 0.000 0.199 415 Q C 1.471 177.505 176.000 0.056 0.000 0.957 415 Q CA 1.149 57.016 55.803 0.107 0.000 0.857 415 Q CB -0.216 28.568 28.738 0.078 0.000 0.929 415 Q HN 0.174 nan 8.270 nan 0.000 0.453 416 D N 0.184 120.602 120.400 0.030 0.000 2.144 416 D HA -0.118 4.516 4.640 -0.010 0.000 0.199 416 D C 1.952 178.272 176.300 0.033 0.000 0.984 416 D CA 0.811 54.819 54.000 0.013 0.000 0.834 416 D CB -0.029 40.764 40.800 -0.013 0.000 0.955 416 D HN 0.028 nan 8.370 nan 0.000 0.465 417 V N 0.689 120.622 119.914 0.032 0.000 2.237 417 V HA -0.195 3.919 4.120 -0.010 0.000 0.245 417 V C 2.552 178.772 176.094 0.210 0.000 1.046 417 V CA 1.391 63.746 62.300 0.091 0.000 1.007 417 V CB -0.596 31.270 31.823 0.073 0.000 0.638 417 V HN 0.084 nan 8.190 nan 0.000 0.445 418 V N -0.410 119.592 119.914 0.147 0.000 2.490 418 V HA -0.261 3.853 4.120 -0.010 0.000 0.250 418 V C 2.224 178.208 176.094 -0.183 0.000 1.061 418 V CA 2.049 64.322 62.300 -0.045 0.000 1.064 418 V CB -0.353 31.447 31.823 -0.038 0.000 0.670 418 V HN 0.669 nan 8.190 nan 0.000 0.461 419 Q N -0.601 119.152 119.800 -0.077 0.000 2.444 419 Q HA 0.055 4.389 4.340 -0.010 0.000 0.206 419 Q C 0.597 176.550 176.000 -0.079 0.000 0.948 419 Q CA 0.076 55.823 55.803 -0.093 0.000 0.946 419 Q CB 0.078 28.790 28.738 -0.043 0.000 1.027 419 Q HN 0.601 nan 8.270 nan 0.000 0.513 420 K N -0.521 119.851 120.400 -0.047 0.000 3.088 420 K HA -0.264 4.050 4.320 -0.010 0.000 0.273 420 K C 0.420 177.066 176.600 0.077 0.000 1.111 420 K CA 0.742 57.016 56.287 -0.021 0.000 0.803 420 K CB -0.897 31.482 32.500 -0.202 0.000 1.226 420 K HN 0.228 nan 8.250 nan 0.000 0.485 421 K N 0.524 120.966 120.400 0.070 0.000 2.288 421 K HA 0.044 4.358 4.320 -0.010 0.000 0.201 421 K C 0.901 177.567 176.600 0.110 0.000 1.048 421 K CA 0.545 56.873 56.287 0.068 0.000 0.956 421 K CB 0.056 32.576 32.500 0.034 0.000 0.746 421 K HN 0.223 nan 8.250 nan 0.000 0.461 422 L N 1.843 123.172 121.223 0.177 0.000 2.417 422 L HA 0.114 4.449 4.340 -0.010 0.000 0.268 422 L C -0.095 176.956 176.870 0.301 0.000 1.158 422 L CA -0.733 54.249 54.840 0.237 0.000 0.819 422 L CB 0.348 42.596 42.059 0.314 0.000 1.112 422 L HN 0.018 nan 8.230 nan 0.000 0.458 423 L N 5.615 126.903 121.223 0.108 0.000 2.257 423 L HA 0.468 4.802 4.340 -0.010 0.000 0.290 423 L C -2.250 174.372 176.870 -0.414 0.000 1.044 423 L CA -1.690 53.107 54.840 -0.071 0.000 0.810 423 L CB 0.672 42.667 42.059 -0.106 0.000 1.193 423 L HN 0.262 nan 8.230 nan 0.000 0.425 424 P HA 0.120 nan 4.420 nan 0.000 0.264 424 P C -2.084 174.752 177.300 -0.773 0.000 1.193 424 P CA -0.774 61.698 63.100 -1.047 0.000 0.763 424 P CB 0.050 31.369 31.700 -0.635 0.000 0.810 425 P HA -0.050 nan 4.420 nan 0.000 0.220 425 P C -0.014 177.116 177.300 -0.282 0.000 1.152 425 P CA 1.016 63.811 63.100 -0.507 0.000 0.812 425 P CB 0.220 31.599 31.700 -0.534 0.000 0.792 426 F N 0.961 120.654 119.950 -0.428 0.000 2.467 426 F HA 0.527 5.046 4.527 -0.013 0.000 0.336 426 F C -0.174 175.460 175.800 -0.278 0.000 1.123 426 F CA -1.384 56.436 58.000 -0.301 0.000 0.964 426 F CB 1.603 40.422 39.000 -0.302 0.000 1.136 426 F HN -0.405 nan 8.300 nan 0.000 0.447 427 K N 8.243 128.107 120.400 -0.893 0.000 2.293 427 K HA 0.477 4.791 4.320 -0.010 0.000 0.267 427 K C -2.705 173.317 176.600 -0.964 0.000 1.010 427 K CA -2.163 53.695 56.287 -0.714 0.000 0.875 427 K CB 1.244 33.507 32.500 -0.395 0.000 1.106 427 K HN 0.317 nan 8.250 nan 0.000 0.450 428 P HA -0.082 nan 4.420 nan 0.000 0.260 428 P C -0.727 176.555 177.300 -0.031 0.000 1.172 428 P CA 0.222 63.123 63.100 -0.332 0.000 0.760 428 P CB 0.496 32.148 31.700 -0.080 0.000 0.773 429 Q N 2.098 122.012 119.800 0.190 0.000 2.642 429 Q HA 0.114 4.448 4.340 -0.010 0.000 0.319 429 Q C 0.191 176.267 176.000 0.127 0.000 1.030 429 Q CA -0.248 55.623 55.803 0.114 0.000 0.943 429 Q CB -0.342 28.462 28.738 0.110 0.000 1.323 429 Q HN 0.347 nan 8.270 nan 0.000 0.419 430 V N -1.162 118.844 119.914 0.154 0.000 2.572 430 V HA 0.197 4.311 4.120 -0.010 0.000 0.291 430 V C 1.286 177.406 176.094 0.043 0.000 1.039 430 V CA 0.135 62.492 62.300 0.094 0.000 1.055 430 V CB 0.933 32.836 31.823 0.132 0.000 0.969 430 V HN 0.383 nan 8.190 nan 0.000 0.482 431 T N 0.378 114.942 114.554 0.018 0.000 3.060 431 T HA 0.350 4.694 4.350 -0.010 0.000 0.249 431 T C 0.654 175.356 174.700 0.002 0.000 1.079 431 T CA 0.441 62.546 62.100 0.008 0.000 1.013 431 T CB -0.294 68.574 68.868 0.001 0.000 0.975 431 T HN 1.477 nan 8.240 nan 0.000 0.518 432 S N -0.897 114.802 115.700 -0.002 0.000 2.636 432 S HA 0.446 4.910 4.470 -0.010 0.000 0.268 432 S C 0.057 174.629 174.600 -0.047 0.000 1.159 432 S CA -0.839 57.345 58.200 -0.026 0.000 0.815 432 S CB 1.270 64.443 63.200 -0.044 0.000 1.130 432 S HN -0.089 nan 8.310 nan 0.000 0.471 433 E N 0.094 120.210 120.200 -0.140 0.000 2.208 433 E HA 0.004 4.348 4.350 -0.010 0.000 0.193 433 E C 1.487 177.852 176.600 -0.392 0.000 0.988 433 E CA 0.946 57.196 56.400 -0.251 0.000 0.828 433 E CB 0.048 29.490 29.700 -0.430 0.000 0.763 433 E HN 0.464 nan 8.360 nan 0.000 0.478 434 V N 1.800 121.462 119.914 -0.419 0.000 3.577 434 V HA -0.021 4.093 4.120 -0.010 0.000 0.294 434 V C -0.037 175.991 176.094 -0.110 0.000 1.317 434 V CA 0.059 62.163 62.300 -0.328 0.000 1.169 434 V CB -0.127 31.533 31.823 -0.272 0.000 1.011 434 V HN -0.036 nan 8.190 nan 0.000 0.426 435 D N 1.011 121.399 120.400 -0.020 0.000 2.343 435 D HA 0.129 4.763 4.640 -0.010 0.000 0.255 435 D C 0.856 177.234 176.300 0.131 0.000 1.187 435 D CA 0.442 54.461 54.000 0.031 0.000 0.875 435 D CB 1.527 42.341 40.800 0.024 0.000 1.136 435 D HN 0.436 nan 8.370 nan 0.000 0.469 436 T N 0.658 115.270 114.554 0.096 0.000 3.355 436 T HA 0.152 4.496 4.350 -0.010 0.000 0.276 436 T C 1.353 176.131 174.700 0.129 0.000 1.003 436 T CA -0.643 61.584 62.100 0.211 0.000 0.943 436 T CB -0.097 68.827 68.868 0.094 0.000 1.158 436 T HN 0.481 nan 8.240 nan 0.000 0.513 437 R N 0.194 120.646 120.500 -0.081 0.000 2.115 437 R HA -0.029 4.305 4.340 -0.010 0.000 0.230 437 R C 0.623 176.668 176.300 -0.426 0.000 1.111 437 R CA 0.950 56.893 56.100 -0.262 0.000 0.976 437 R CB -0.886 29.148 30.300 -0.442 0.000 0.870 437 R HN 0.521 nan 8.270 nan 0.000 0.445 438 Y N 0.274 120.429 120.300 -0.242 0.000 2.496 438 Y HA 0.285 4.832 4.550 -0.007 0.000 0.313 438 Y C -0.248 174.789 175.900 -1.439 0.000 1.184 438 Y CA -0.780 56.778 58.100 -0.903 0.000 1.275 438 Y CB 0.047 38.225 38.460 -0.470 0.000 1.103 438 Y HN -0.099 nan 8.280 nan 0.000 0.513 439 F N -0.753 118.829 119.950 -0.613 0.000 2.579 439 F HA 0.313 4.835 4.527 -0.009 0.000 0.324 439 F C -0.021 175.734 175.800 -0.074 0.000 1.058 439 F CA -1.672 56.146 58.000 -0.303 0.000 0.944 439 F CB 1.063 40.055 39.000 -0.014 0.000 1.245 439 F HN -0.241 nan 8.300 nan 0.000 0.477 440 D N 0.797 121.482 120.400 0.474 0.000 2.350 440 D HA 0.111 4.745 4.640 -0.010 0.000 0.249 440 D C 0.463 176.954 176.300 0.317 0.000 1.119 440 D CA 0.182 54.473 54.000 0.486 0.000 0.886 440 D CB 0.862 41.980 40.800 0.530 0.000 1.195 440 D HN 0.386 nan 8.370 nan 0.000 0.437 441 D N 1.662 122.180 120.400 0.195 0.000 2.182 441 D HA -0.188 4.446 4.640 -0.010 0.000 0.201 441 D C 1.531 177.841 176.300 0.017 0.000 0.986 441 D CA 0.768 54.830 54.000 0.104 0.000 0.847 441 D CB 0.031 40.875 40.800 0.073 0.000 0.942 441 D HN 0.620 nan 8.370 nan 0.000 0.467 442 E N -0.903 119.233 120.200 -0.107 0.000 2.169 442 E HA -0.224 4.120 4.350 -0.010 0.000 0.202 442 E C 1.443 177.808 176.600 -0.392 0.000 1.016 442 E CA 1.142 57.336 56.400 -0.343 0.000 0.817 442 E CB -0.039 29.281 29.700 -0.634 0.000 0.736 442 E HN 0.358 nan 8.360 nan 0.000 0.462 443 F N -0.780 119.238 119.950 0.113 0.000 2.343 443 F HA 0.007 4.528 4.527 -0.010 0.000 0.286 443 F C 2.833 178.674 175.800 0.067 0.000 1.057 443 F CA 0.847 58.904 58.000 0.095 0.000 1.365 443 F CB -0.597 38.475 39.000 0.120 0.000 1.114 443 F HN 0.012 nan 8.300 nan 0.000 0.545 444 T N -1.251 113.456 114.554 0.255 0.000 2.881 444 T HA -0.070 4.274 4.350 -0.010 0.000 0.270 444 T C 1.954 176.710 174.700 0.093 0.000 1.068 444 T CA 0.965 63.150 62.100 0.142 0.000 1.131 444 T CB -0.586 68.356 68.868 0.124 0.000 0.871 444 T HN 0.201 nan 8.240 nan 0.000 0.479 445 A N 1.091 123.958 122.820 0.080 0.000 2.119 445 A HA 0.125 4.439 4.320 -0.010 0.000 0.217 445 A C 1.400 179.014 177.584 0.050 0.000 1.153 445 A CA 0.124 52.192 52.037 0.052 0.000 0.692 445 A CB -0.455 18.565 19.000 0.033 0.000 0.799 445 A HN 0.688 nan 8.150 nan 0.000 0.458 446 Q N 1.133 120.972 119.800 0.065 0.000 2.313 446 Q HA 0.328 4.662 4.340 -0.010 0.000 0.266 446 Q C -0.196 175.841 176.000 0.061 0.000 0.989 446 Q CA -0.383 55.458 55.803 0.063 0.000 0.890 446 Q CB 0.777 29.567 28.738 0.087 0.000 1.200 446 Q HN 0.415 nan 8.270 nan 0.000 0.396 447 S N 1.981 117.710 115.700 0.049 0.000 2.608 447 S HA 0.304 4.768 4.470 -0.010 0.000 0.261 447 S C 0.351 174.979 174.600 0.048 0.000 1.314 447 S CA -0.615 57.612 58.200 0.046 0.000 0.992 447 S CB 0.300 63.522 63.200 0.036 0.000 0.935 447 S HN 0.540 nan 8.310 nan 0.000 0.564 448 I N 0.304 120.901 120.570 0.045 0.000 2.330 448 I HA 0.461 4.625 4.170 -0.010 0.000 0.286 448 I C 0.284 176.409 176.117 0.013 0.000 1.025 448 I CA -0.645 60.678 61.300 0.037 0.000 1.197 448 I CB 0.668 38.701 38.000 0.055 0.000 1.358 448 I HN 0.510 nan 8.210 nan 0.000 0.467 449 T N 3.435 117.993 114.554 0.006 0.000 2.923 449 T HA 0.745 5.089 4.350 -0.010 0.000 0.281 449 T C 0.034 174.718 174.700 -0.026 0.000 0.995 449 T CA -0.684 61.413 62.100 -0.005 0.000 0.985 449 T CB 2.137 71.009 68.868 0.006 0.000 1.114 449 T HN 0.499 nan 8.240 nan 0.000 0.548 467 R N 1.427 121.956 120.500 0.048 0.000 3.268 467 R HA 0.177 4.511 4.340 -0.010 0.000 0.217 467 R C -0.017 176.338 176.300 0.092 0.000 1.568 467 R CA 0.473 56.612 56.100 0.065 0.000 1.322 467 R CB -0.454 29.868 30.300 0.036 0.000 1.280 467 R HN 0.383 nan 8.270 nan 0.000 0.667 468 T N 2.477 117.104 114.554 0.123 0.000 3.540 468 T HA 0.121 4.465 4.350 -0.010 0.000 0.269 468 T C -1.002 173.821 174.700 0.205 0.000 1.481 468 T CA -0.510 61.668 62.100 0.131 0.000 1.224 468 T CB -0.617 68.325 68.868 0.123 0.000 1.192 468 T HN 0.584 nan 8.240 nan 0.000 0.756 469 H N 1.453 120.571 119.070 0.080 0.000 2.492 469 H HA 0.538 5.088 4.556 -0.010 0.000 0.345 469 H C -1.179 174.219 175.328 0.115 0.000 1.136 469 H CA -0.918 55.207 56.048 0.128 0.000 1.202 469 H CB 0.755 30.565 29.762 0.080 0.000 1.524 469 H HN 0.354 nan 8.280 nan 0.000 0.506 470 F N 5.618 125.199 119.950 -0.615 0.000 2.415 470 F HA 0.284 4.805 4.527 -0.010 0.000 0.348 470 F C -1.473 174.099 175.800 -0.379 0.000 1.119 470 F CA -2.078 55.691 58.000 -0.384 0.000 1.069 470 F CB 2.000 40.758 39.000 -0.405 0.000 1.124 470 F HN 0.599 nan 8.300 nan 0.000 0.472 471 P HA 0.023 nan 4.420 nan 0.000 0.258 471 P C -0.305 177.121 177.300 0.211 0.000 1.416 471 P CA 0.302 63.518 63.100 0.194 0.000 0.927 471 P CB 0.521 32.317 31.700 0.161 0.000 1.444 472 Q N -0.772 119.185 119.800 0.263 0.000 2.903 472 Q HA 0.436 4.771 4.340 -0.010 0.000 0.342 472 Q C -1.254 174.857 176.000 0.185 0.000 0.808 472 Q CA -0.147 55.776 55.803 0.200 0.000 1.004 472 Q CB -0.214 28.600 28.738 0.126 0.000 1.470 472 Q HN -0.096 nan 8.270 nan 0.000 0.387 473 F N -0.516 119.475 119.950 0.068 0.000 3.233 473 F HA 0.351 4.873 4.527 -0.009 0.000 0.324 473 F C 0.176 176.056 175.800 0.134 0.000 1.443 473 F CA -0.294 57.732 58.000 0.044 0.000 1.043 473 F CB 0.911 39.873 39.000 -0.064 0.000 1.662 473 F HN 0.100 nan 8.300 nan 0.000 0.447 474 D N -0.031 120.609 120.400 0.401 0.000 2.811 474 D HA -0.284 4.350 4.640 -0.010 0.000 0.231 474 D C -1.018 175.453 176.300 0.286 0.000 1.157 474 D CA 0.810 55.004 54.000 0.324 0.000 0.716 474 D CB -1.831 39.141 40.800 0.288 0.000 1.077 474 D HN 0.327 nan 8.370 nan 0.000 0.428 475 Y N 0.309 120.702 120.300 0.155 0.000 2.335 475 Y HA 0.519 5.063 4.550 -0.011 0.000 0.323 475 Y C -0.066 175.947 175.900 0.188 0.000 1.224 475 Y CA -0.417 57.753 58.100 0.116 0.000 1.241 475 Y CB 1.259 39.739 38.460 0.033 0.000 1.235 475 Y HN -0.095 nan 8.280 nan 0.000 0.492 476 S N 3.319 118.562 115.700 -0.763 0.000 2.547 476 S HA 0.564 5.028 4.470 -0.010 0.000 0.281 476 S C 0.288 174.271 174.600 -1.028 0.000 1.118 476 S CA -0.330 57.527 58.200 -0.571 0.000 0.947 476 S CB 1.688 64.844 63.200 -0.074 0.000 1.053 476 S HN 0.940 nan 8.310 nan 0.000 0.482 477 A N 1.920 124.349 122.820 -0.652 0.000 2.015 477 A HA -0.015 4.299 4.320 -0.010 0.000 0.219 477 A C 1.877 179.352 177.584 -0.181 0.000 1.163 477 A CA 1.563 53.414 52.037 -0.309 0.000 0.646 477 A CB -0.527 18.401 19.000 -0.119 0.000 0.806 477 A HN 0.643 nan 8.150 nan 0.000 0.448 478 S N -0.654 114.945 115.700 -0.168 0.000 2.461 478 S HA 0.091 4.555 4.470 -0.010 0.000 0.228 478 S C 1.567 176.127 174.600 -0.066 0.000 1.005 478 S CA 1.034 59.188 58.200 -0.077 0.000 0.942 478 S CB -0.233 62.949 63.200 -0.031 0.000 0.776 478 S HN 0.591 nan 8.310 nan 0.000 0.514 479 I N -0.461 120.041 120.570 -0.113 0.000 2.947 479 I HA 0.181 4.345 4.170 -0.010 0.000 0.263 479 I C 0.945 177.038 176.117 -0.041 0.000 1.130 479 I CA 0.444 61.703 61.300 -0.069 0.000 1.448 479 I CB 0.260 38.220 38.000 -0.067 0.000 1.222 479 I HN 0.010 nan 8.210 nan 0.000 0.453 480 R N 0.000 120.458 120.500 -0.070 0.000 2.786 480 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 480 R CA 0.000 56.154 56.100 0.090 0.000 0.921 480 R CB 0.000 30.427 30.300 0.212 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535