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 2vx3_1_C DATA FIRST_RESID 135 DATA SEQUENCE VYNDGYDDDN YDYIVKNGEK WMDRYEIDSL IGKGSFGQVV KAYDRVEQEW DATA SEQUENCE VAIKIIKNKK AFLNQAQIEV RLLELMNKHX XXMKYYIVHL KRHFMFRNHL DATA SEQUENCE CLVFEMLSYN LYDLLRNTNF RGVSLNLTRK FAQQMCTALL FLATPELSII DATA SEQUENCE HCDLKPENIL LCNPKRSAIK IVDFGSSCQL GQRIYQXIQS RFYRSPEVLL DATA SEQUENCE GMPYDLAIDM WSLGCILVEM HTGEPLFSGA NEVDQMNKIV EVLGIPPAHI DATA SEQUENCE LDQAPKARKF FEKLPDGTWN LKKTKDXKRE YKPPGTRKLH NILGVETGGP DATA SEQUENCE GGRRXXXSGH TVADYLKFKD LILRMLDYDP KTRIQPYYAL QHSFFK 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 175.871 176.094 -0.371 0.000 1.182 135 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 135 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 136 Y N 3.878 124.170 120.300 -0.014 0.000 2.335 136 Y HA 0.630 5.127 4.550 -0.088 0.000 0.338 136 Y C 1.045 176.975 175.900 0.050 0.000 0.977 136 Y CA -0.305 57.804 58.100 0.014 0.000 1.114 136 Y CB 1.798 40.255 38.460 -0.006 0.000 1.182 136 Y HN 0.975 nan 8.280 nan 0.000 0.463 137 N N 3.118 121.941 118.700 0.206 0.000 2.714 137 N HA -0.251 4.436 4.740 -0.089 0.000 0.252 137 N C -0.539 175.069 175.510 0.163 0.000 1.014 137 N CA 1.393 54.562 53.050 0.197 0.000 0.735 137 N CB -1.021 37.630 38.487 0.273 0.000 0.924 137 N HN 0.848 nan 8.380 nan 0.000 0.540 138 D N -2.271 118.162 120.400 0.055 0.000 2.983 138 D HA -0.211 4.376 4.640 -0.089 0.000 0.225 138 D C 1.176 177.366 176.300 -0.183 0.000 1.174 138 D CA 1.993 55.972 54.000 -0.036 0.000 0.831 138 D CB -1.409 39.400 40.800 0.015 0.000 1.104 138 D HN 1.077 nan 8.370 nan 0.000 0.421 139 G N -1.219 107.508 108.800 -0.121 0.000 2.218 139 G HA2 -0.387 3.520 3.960 -0.089 0.000 0.216 139 G HA3 -0.387 3.520 3.960 -0.089 0.000 0.216 139 G C 0.704 175.497 174.900 -0.179 0.000 0.994 139 G CA 0.238 45.230 45.100 -0.180 0.000 0.637 139 G HN 0.376 nan 8.290 nan 0.000 0.505 140 Y N 1.516 121.836 120.300 0.034 0.000 2.519 140 Y HA 0.323 4.820 4.550 -0.089 0.000 0.287 140 Y C 1.261 177.126 175.900 -0.058 0.000 1.128 140 Y CA 0.629 58.715 58.100 -0.022 0.000 1.282 140 Y CB 0.247 38.770 38.460 0.105 0.000 1.027 140 Y HN 0.188 nan 8.280 nan 0.000 0.551 141 D N -0.432 120.094 120.400 0.210 0.000 2.272 141 D HA 0.175 4.762 4.640 -0.089 0.000 0.247 141 D C -0.376 175.958 176.300 0.056 0.000 0.990 141 D CA -0.558 53.548 54.000 0.177 0.000 0.931 141 D CB 1.053 42.020 40.800 0.279 0.000 1.195 141 D HN 0.053 nan 8.370 nan 0.000 0.477 142 D N -1.449 118.920 120.400 -0.052 0.000 2.511 142 D HA 0.087 4.673 4.640 -0.089 0.000 0.276 142 D C 0.540 176.504 176.300 -0.560 0.000 1.220 142 D CA -0.420 53.470 54.000 -0.183 0.000 1.077 142 D CB 0.258 40.972 40.800 -0.144 0.000 1.126 142 D HN 0.269 nan 8.370 nan 0.000 0.583 143 D N -2.098 117.869 120.400 -0.722 0.000 2.336 143 D HA -0.065 4.522 4.640 -0.089 0.000 0.229 143 D C 0.169 175.956 176.300 -0.855 0.000 1.061 143 D CA 0.014 53.289 54.000 -1.209 0.000 0.875 143 D CB -0.647 39.725 40.800 -0.714 0.000 0.904 143 D HN 0.257 nan 8.370 nan 0.000 0.525 144 N N -0.578 117.759 118.700 -0.605 0.000 2.416 144 N HA 0.043 4.730 4.740 -0.089 0.000 0.267 144 N C -0.761 174.585 175.510 -0.273 0.000 1.294 144 N CA -0.639 52.131 53.050 -0.467 0.000 0.891 144 N CB -0.354 38.013 38.487 -0.201 0.000 1.238 144 N HN -0.008 nan 8.380 nan 0.000 0.508 145 Y N -2.302 117.929 120.300 -0.115 0.000 4.798 145 Y HA -0.287 4.210 4.550 -0.089 0.000 0.237 145 Y C -0.326 175.634 175.900 0.100 0.000 1.017 145 Y CA 0.299 58.394 58.100 -0.009 0.000 2.010 145 Y CB -2.199 36.244 38.460 -0.029 0.000 1.582 145 Y HN 0.238 nan 8.280 nan 0.000 0.621 146 D N -0.254 120.228 120.400 0.137 0.000 2.225 146 D HA 0.204 4.791 4.640 -0.089 0.000 0.249 146 D C -0.055 176.338 176.300 0.155 0.000 1.052 146 D CA -0.606 53.485 54.000 0.151 0.000 0.909 146 D CB 0.618 41.447 40.800 0.048 0.000 1.186 146 D HN 0.133 nan 8.370 nan 0.000 0.431 147 Y N 1.683 121.910 120.300 -0.122 0.000 2.526 147 Y HA 0.114 4.611 4.550 -0.089 0.000 0.330 147 Y C 0.452 176.359 175.900 0.012 0.000 1.156 147 Y CA 0.050 58.047 58.100 -0.170 0.000 1.419 147 Y CB 0.224 38.434 38.460 -0.417 0.000 1.250 147 Y HN 0.263 nan 8.280 nan 0.000 0.540 148 I N 7.785 128.109 120.570 -0.410 0.000 2.357 148 I HA 0.024 4.140 4.170 -0.089 0.000 0.300 148 I C -0.361 175.603 176.117 -0.255 0.000 1.159 148 I CA -0.201 60.948 61.300 -0.252 0.000 1.339 148 I CB -0.330 37.558 38.000 -0.187 0.000 1.458 148 I HN 0.308 nan 8.210 nan 0.000 0.577 149 V N 7.231 127.165 119.914 0.033 0.000 2.655 149 V HA 0.021 4.088 4.120 -0.089 0.000 0.300 149 V C 0.445 176.633 176.094 0.157 0.000 1.044 149 V CA 0.155 62.594 62.300 0.232 0.000 1.095 149 V CB 0.586 32.557 31.823 0.246 0.000 0.952 149 V HN 0.614 nan 8.190 nan 0.000 0.485 150 K N 3.660 124.202 120.400 0.237 0.000 2.463 150 K HA 0.402 4.669 4.320 -0.089 0.000 0.255 150 K C -0.629 176.074 176.600 0.172 0.000 0.942 150 K CA -0.776 55.617 56.287 0.178 0.000 0.814 150 K CB 1.160 33.773 32.500 0.190 0.000 1.122 150 K HN 0.576 nan 8.250 nan 0.000 0.425 151 N N 1.009 119.779 118.700 0.117 0.000 2.458 151 N HA 0.090 4.777 4.740 -0.089 0.000 0.258 151 N C 1.093 176.661 175.510 0.097 0.000 1.219 151 N CA 1.389 54.496 53.050 0.095 0.000 0.902 151 N CB 0.951 39.482 38.487 0.073 0.000 1.076 151 N HN 0.873 nan 8.380 nan 0.000 0.455 152 G N 0.652 109.503 108.800 0.085 0.000 2.199 152 G HA2 -0.309 3.598 3.960 -0.089 0.000 0.254 152 G HA3 -0.309 3.598 3.960 -0.089 0.000 0.254 152 G C 0.202 175.158 174.900 0.095 0.000 0.982 152 G CA 0.240 45.387 45.100 0.079 0.000 0.632 152 G HN 0.651 nan 8.290 nan 0.000 0.529 153 E N 0.853 121.134 120.200 0.136 0.000 2.415 153 E HA 0.451 4.747 4.350 -0.089 0.000 0.262 153 E C -0.125 176.552 176.600 0.129 0.000 1.038 153 E CA 0.174 56.704 56.400 0.216 0.000 0.921 153 E CB 0.366 30.309 29.700 0.406 0.000 0.950 153 E HN 0.100 nan 8.360 nan 0.000 0.438 154 K N 3.800 124.325 120.400 0.207 0.000 2.358 154 K HA 0.270 4.537 4.320 -0.089 0.000 0.260 154 K C -1.426 175.367 176.600 0.321 0.000 0.956 154 K CA -0.727 55.644 56.287 0.140 0.000 0.834 154 K CB 0.558 33.112 32.500 0.090 0.000 1.102 154 K HN 0.395 nan 8.250 nan 0.000 0.431 155 W N 2.035 123.284 121.300 -0.085 0.000 2.433 155 W HA 0.439 5.046 4.660 -0.089 0.000 0.315 155 W C 0.779 177.137 176.519 -0.268 0.000 1.087 155 W CA -2.219 54.949 57.345 -0.296 0.000 1.205 155 W CB 0.035 29.093 29.460 -0.668 0.000 1.288 155 W HN 0.717 nan 8.180 nan 0.000 0.504 156 M N 1.449 121.047 119.600 -0.004 0.000 2.682 156 M HA -0.311 4.116 4.480 -0.089 0.000 0.196 156 M C 0.747 176.991 176.300 -0.093 0.000 0.542 156 M CA 1.774 57.033 55.300 -0.069 0.000 0.593 156 M CB -2.267 30.211 32.600 -0.204 0.000 2.183 156 M HN 0.764 nan 8.290 nan 0.000 0.663 157 D N -0.600 119.772 120.400 -0.046 0.000 2.911 157 D HA -0.263 4.324 4.640 -0.089 0.000 0.227 157 D C 0.873 177.079 176.300 -0.157 0.000 1.164 157 D CA 2.091 56.049 54.000 -0.070 0.000 0.782 157 D CB -1.281 39.484 40.800 -0.058 0.000 1.094 157 D HN 0.855 nan 8.370 nan 0.000 0.425 158 R N -2.161 118.194 120.500 -0.242 0.000 2.977 158 R HA 0.355 4.642 4.340 -0.089 0.000 0.161 158 R C -0.217 175.763 176.300 -0.534 0.000 0.805 158 R CA 0.091 55.900 56.100 -0.486 0.000 1.044 158 R CB 0.848 30.678 30.300 -0.782 0.000 1.433 158 R HN 0.374 nan 8.270 nan 0.000 0.570 159 Y N 2.294 122.495 120.300 -0.165 0.000 2.335 159 Y HA 0.359 4.856 4.550 -0.089 0.000 0.339 159 Y C -0.819 174.940 175.900 -0.236 0.000 0.987 159 Y CA -0.729 57.242 58.100 -0.214 0.000 1.140 159 Y CB 1.651 39.947 38.460 -0.273 0.000 1.173 159 Y HN 0.054 nan 8.280 nan 0.000 0.486 160 E N 4.221 124.400 120.200 -0.034 0.000 2.046 160 E HA 0.279 4.576 4.350 -0.089 0.000 0.279 160 E C -0.681 175.884 176.600 -0.059 0.000 0.989 160 E CA -0.580 55.790 56.400 -0.050 0.000 0.798 160 E CB 0.800 30.487 29.700 -0.021 0.000 1.086 160 E HN 0.403 nan 8.360 nan 0.000 0.399 161 I N 3.047 123.519 120.570 -0.165 0.000 2.533 161 I HA -0.043 4.073 4.170 -0.089 0.000 0.284 161 I C 1.049 177.186 176.117 0.033 0.000 1.109 161 I CA 0.475 61.688 61.300 -0.145 0.000 1.412 161 I CB 0.584 38.445 38.000 -0.233 0.000 1.396 161 I HN 0.665 nan 8.210 nan 0.000 0.543 162 D N 4.626 125.096 120.400 0.117 0.000 2.232 162 D HA 0.003 4.590 4.640 -0.089 0.000 0.220 162 D C 0.252 176.596 176.300 0.073 0.000 0.982 162 D CA 0.823 54.911 54.000 0.146 0.000 0.892 162 D CB 0.615 41.551 40.800 0.227 0.000 1.040 162 D HN 0.680 nan 8.370 nan 0.000 0.463 163 S N -1.106 114.625 115.700 0.052 0.000 2.611 163 S HA 0.314 4.731 4.470 -0.089 0.000 0.268 163 S C -1.390 173.233 174.600 0.038 0.000 1.156 163 S CA -1.053 57.171 58.200 0.041 0.000 0.817 163 S CB 0.904 64.117 63.200 0.022 0.000 1.122 163 S HN 0.228 nan 8.310 nan 0.000 0.466 164 L N 2.273 123.524 121.223 0.048 0.000 2.433 164 L HA 0.480 4.767 4.340 -0.089 0.000 0.275 164 L C 0.747 177.635 176.870 0.029 0.000 1.128 164 L CA -0.082 54.788 54.840 0.050 0.000 0.875 164 L CB -0.048 42.047 42.059 0.060 0.000 1.171 164 L HN 0.799 nan 8.230 nan 0.000 0.463 165 I N 1.556 122.139 120.570 0.021 0.000 4.057 165 I HA 0.593 4.710 4.170 -0.089 0.000 0.334 165 I C 0.614 176.740 176.117 0.014 0.000 1.308 165 I CA 0.130 61.432 61.300 0.003 0.000 1.125 165 I CB 0.266 38.247 38.000 -0.031 0.000 1.034 165 I HN 0.617 nan 8.210 nan 0.000 0.401 166 G N 1.396 110.213 108.800 0.028 0.000 2.655 166 G HA2 0.381 4.287 3.960 -0.089 0.000 0.296 166 G HA3 0.381 4.287 3.960 -0.089 0.000 0.296 166 G C -1.828 173.098 174.900 0.043 0.000 1.485 166 G CA -0.722 44.399 45.100 0.034 0.000 0.869 166 G HN 0.009 nan 8.290 nan 0.000 0.540 167 K N 0.027 120.452 120.400 0.043 0.000 2.207 167 K HA 0.789 5.055 4.320 -0.089 0.000 0.255 167 K C 0.021 176.648 176.600 0.045 0.000 0.941 167 K CA -0.580 55.733 56.287 0.043 0.000 0.825 167 K CB 2.497 35.018 32.500 0.035 0.000 1.119 167 K HN 0.802 nan 8.250 nan 0.000 0.430 168 G N -0.331 108.503 108.800 0.056 0.000 2.749 168 G HA2 0.153 4.060 3.960 -0.089 0.000 0.300 168 G HA3 0.153 4.060 3.960 -0.089 0.000 0.300 168 G C 0.340 175.288 174.900 0.080 0.000 1.352 168 G CA -0.546 44.598 45.100 0.074 0.000 0.789 168 G HN 0.455 nan 8.290 nan 0.000 0.509 169 S N -0.614 115.161 115.700 0.124 0.000 2.374 169 S HA -0.140 4.277 4.470 -0.089 0.000 0.227 169 S C 1.760 176.345 174.600 -0.026 0.000 1.037 169 S CA 1.805 60.053 58.200 0.081 0.000 1.024 169 S CB -0.338 62.945 63.200 0.139 0.000 0.861 169 S HN 0.395 nan 8.310 nan 0.000 0.456 170 F N 1.209 121.159 119.950 -0.001 0.000 2.743 170 F HA 0.366 4.840 4.527 -0.088 0.000 0.297 170 F C 1.640 177.351 175.800 -0.148 0.000 1.131 170 F CA 0.390 58.365 58.000 -0.041 0.000 1.426 170 F CB 0.408 39.467 39.000 0.098 0.000 1.116 170 F HN 0.414 nan 8.300 nan 0.000 0.583 171 G N -0.595 108.243 108.800 0.063 0.000 2.491 171 G HA2 0.196 4.103 3.960 -0.089 0.000 0.183 171 G HA3 0.196 4.103 3.960 -0.089 0.000 0.183 171 G C -1.506 173.437 174.900 0.072 0.000 1.221 171 G CA -0.916 44.213 45.100 0.049 0.000 0.996 171 G HN -0.024 nan 8.290 nan 0.000 0.474 172 Q N -0.979 118.874 119.800 0.089 0.000 2.413 172 Q HA 0.677 4.964 4.340 -0.089 0.000 0.276 172 Q C -1.167 174.888 176.000 0.091 0.000 1.099 172 Q CA -0.932 54.923 55.803 0.086 0.000 0.814 172 Q CB 3.286 32.084 28.738 0.099 0.000 1.379 172 Q HN 0.439 nan 8.270 nan 0.000 0.436 173 V N 1.840 121.797 119.914 0.072 0.000 2.459 173 V HA 0.569 4.636 4.120 -0.089 0.000 0.295 173 V C -0.314 175.811 176.094 0.052 0.000 1.029 173 V CA -0.737 61.602 62.300 0.064 0.000 0.874 173 V CB 1.475 33.321 31.823 0.038 0.000 0.985 173 V HN 0.612 nan 8.190 nan 0.000 0.438 174 V N 1.678 121.619 119.914 0.045 0.000 2.864 174 V HA 0.673 4.740 4.120 -0.089 0.000 0.314 174 V C -0.421 175.683 176.094 0.016 0.000 1.073 174 V CA -1.123 61.191 62.300 0.023 0.000 0.956 174 V CB 1.810 33.633 31.823 0.001 0.000 1.023 174 V HN 0.829 nan 8.190 nan 0.000 0.435 175 K N 2.117 122.534 120.400 0.028 0.000 2.205 175 K HA 0.802 5.068 4.320 -0.089 0.000 0.279 175 K C -0.412 176.292 176.600 0.174 0.000 1.027 175 K CA 0.077 56.417 56.287 0.088 0.000 0.932 175 K CB 1.308 33.817 32.500 0.015 0.000 1.032 175 K HN 1.290 nan 8.250 nan 0.000 0.466 176 A N 3.651 126.646 122.820 0.290 0.000 2.572 176 A HA 0.337 4.604 4.320 -0.089 0.000 0.295 176 A C -2.174 175.561 177.584 0.251 0.000 1.072 176 A CA -0.703 51.475 52.037 0.236 0.000 0.691 176 A CB 0.860 19.840 19.000 -0.033 0.000 1.291 176 A HN 0.742 nan 8.150 nan 0.000 0.404 177 Y N 1.428 121.589 120.300 -0.231 0.000 2.328 177 Y HA 0.471 4.967 4.550 -0.089 0.000 0.337 177 Y C -0.232 175.510 175.900 -0.263 0.000 1.008 177 Y CA -0.301 57.425 58.100 -0.624 0.000 1.129 177 Y CB 1.175 38.998 38.460 -1.061 0.000 1.185 177 Y HN 0.678 nan 8.280 nan 0.000 0.476 178 D N 6.027 126.054 120.400 -0.622 0.000 2.380 178 D HA 0.103 4.690 4.640 -0.089 0.000 0.230 178 D C 0.881 176.821 176.300 -0.599 0.000 1.154 178 D CA -0.436 53.301 54.000 -0.438 0.000 0.859 178 D CB 0.676 41.335 40.800 -0.236 0.000 1.045 178 D HN 0.811 nan 8.370 nan 0.000 0.495 179 R N 2.407 122.711 120.500 -0.325 0.000 2.276 179 R HA -0.005 4.282 4.340 -0.089 0.000 0.203 179 R C 0.864 177.058 176.300 -0.177 0.000 1.017 179 R CA 0.277 56.300 56.100 -0.129 0.000 1.010 179 R CB -0.203 30.096 30.300 -0.001 0.000 0.900 179 R HN 0.253 nan 8.270 nan 0.000 0.469 180 V N 1.480 121.239 119.914 -0.258 0.000 2.407 180 V HA -0.092 3.975 4.120 -0.089 0.000 0.245 180 V C 1.801 177.796 176.094 -0.166 0.000 1.041 180 V CA 1.571 63.753 62.300 -0.197 0.000 1.040 180 V CB -0.078 31.613 31.823 -0.219 0.000 0.671 180 V HN 0.282 nan 8.190 nan 0.000 0.455 181 E N -0.811 119.266 120.200 -0.205 0.000 2.472 181 E HA 0.074 4.371 4.350 -0.089 0.000 0.196 181 E C 0.197 176.678 176.600 -0.197 0.000 1.033 181 E CA -0.062 56.240 56.400 -0.163 0.000 0.886 181 E CB 0.210 29.831 29.700 -0.132 0.000 0.944 181 E HN 0.494 nan 8.360 nan 0.000 0.492 182 Q N 0.646 120.266 119.800 -0.300 0.000 2.459 182 Q HA -0.204 4.083 4.340 -0.089 0.000 0.322 182 Q C -0.378 175.392 176.000 -0.383 0.000 1.427 182 Q CA 1.178 56.809 55.803 -0.287 0.000 0.861 182 Q CB -2.035 26.682 28.738 -0.035 0.000 1.137 182 Q HN 0.645 nan 8.270 nan 0.000 0.394 183 E N -1.952 117.775 120.200 -0.788 0.000 2.407 183 E HA 0.529 4.825 4.350 -0.089 0.000 0.279 183 E C -1.179 175.057 176.600 -0.607 0.000 1.012 183 E CA -1.051 55.074 56.400 -0.459 0.000 0.800 183 E CB 0.735 30.342 29.700 -0.155 0.000 1.276 183 E HN 0.101 nan 8.360 nan 0.000 0.452 184 W N 1.812 123.056 121.300 -0.094 0.000 2.238 184 W HA 0.430 5.036 4.660 -0.089 0.000 0.321 184 W C 0.068 176.577 176.519 -0.016 0.000 1.293 184 W CA -0.174 57.173 57.345 0.002 0.000 1.204 184 W CB 1.496 31.005 29.460 0.081 0.000 1.167 184 W HN 0.472 nan 8.180 nan 0.000 0.553 185 V N 0.473 120.541 119.914 0.256 0.000 3.074 185 V HA 0.946 5.013 4.120 -0.089 0.000 0.314 185 V C -0.546 175.646 176.094 0.163 0.000 1.117 185 V CA -1.740 60.657 62.300 0.163 0.000 1.014 185 V CB 1.347 33.222 31.823 0.087 0.000 1.057 185 V HN 0.623 nan 8.190 nan 0.000 0.438 186 A N 2.980 125.884 122.820 0.140 0.000 2.303 186 A HA 0.890 5.157 4.320 -0.089 0.000 0.320 186 A C -0.612 177.055 177.584 0.139 0.000 1.192 186 A CA -0.640 51.471 52.037 0.123 0.000 0.821 186 A CB 0.532 19.600 19.000 0.113 0.000 1.188 186 A HN 0.862 nan 8.150 nan 0.000 0.492 187 I N 2.298 122.906 120.570 0.063 0.000 2.406 187 I HA 0.337 4.454 4.170 -0.089 0.000 0.290 187 I C 0.074 176.240 176.117 0.082 0.000 0.999 187 I CA -0.545 60.766 61.300 0.018 0.000 1.124 187 I CB 1.965 39.898 38.000 -0.113 0.000 1.289 187 I HN 0.632 nan 8.210 nan 0.000 0.441 188 K N 7.613 128.095 120.400 0.135 0.000 2.263 188 K HA 0.520 4.787 4.320 -0.089 0.000 0.272 188 K C -0.873 175.781 176.600 0.089 0.000 1.033 188 K CA -0.544 55.835 56.287 0.154 0.000 0.884 188 K CB 0.939 33.609 32.500 0.284 0.000 1.107 188 K HN 0.575 nan 8.250 nan 0.000 0.460 189 I N 6.585 127.216 120.570 0.101 0.000 2.287 189 I HA 0.132 4.248 4.170 -0.089 0.000 0.290 189 I C 0.347 176.544 176.117 0.132 0.000 1.069 189 I CA -0.724 60.632 61.300 0.093 0.000 1.237 189 I CB 0.537 38.588 38.000 0.086 0.000 1.418 189 I HN 0.407 nan 8.210 nan 0.000 0.481 190 I N 5.992 126.651 120.570 0.148 0.000 2.752 190 I HA 0.019 4.136 4.170 -0.089 0.000 0.287 190 I C 0.979 177.233 176.117 0.229 0.000 1.188 190 I CA -0.050 61.356 61.300 0.176 0.000 1.427 190 I CB -0.093 38.008 38.000 0.169 0.000 1.365 190 I HN 0.527 nan 8.210 nan 0.000 0.585 191 K N 3.671 124.112 120.400 0.068 0.000 2.414 191 K HA -0.072 4.195 4.320 -0.089 0.000 0.272 191 K C 0.493 177.112 176.600 0.031 0.000 0.993 191 K CA -0.076 56.224 56.287 0.022 0.000 0.964 191 K CB 0.225 32.453 32.500 -0.454 0.000 0.925 191 K HN 0.369 nan 8.250 nan 0.000 0.487 192 N N 3.411 122.102 118.700 -0.016 0.000 2.968 192 N HA 0.032 4.718 4.740 -0.089 0.000 0.271 192 N C -1.352 174.114 175.510 -0.073 0.000 1.174 192 N CA 0.240 53.172 53.050 -0.196 0.000 1.096 192 N CB -0.025 38.204 38.487 -0.430 0.000 1.403 192 N HN 0.450 nan 8.380 nan 0.000 0.522 193 K N 1.726 122.086 120.400 -0.067 0.000 2.572 193 K HA 0.084 4.350 4.320 -0.089 0.000 0.263 193 K C 0.368 176.961 176.600 -0.013 0.000 0.932 193 K CA -0.620 55.590 56.287 -0.128 0.000 0.838 193 K CB 1.350 33.610 32.500 -0.400 0.000 1.366 193 K HN 0.119 nan 8.250 nan 0.000 0.425 194 K N 1.690 122.055 120.400 -0.059 0.000 2.009 194 K HA -0.145 4.121 4.320 -0.089 0.000 0.210 194 K C 1.556 178.129 176.600 -0.045 0.000 1.049 194 K CA 2.200 58.463 56.287 -0.039 0.000 0.929 194 K CB -0.170 32.302 32.500 -0.047 0.000 0.714 194 K HN 0.624 nan 8.250 nan 0.000 0.440 195 A N -0.003 122.743 122.820 -0.124 0.000 2.019 195 A HA -0.108 4.159 4.320 -0.089 0.000 0.219 195 A C 1.851 179.294 177.584 -0.235 0.000 1.164 195 A CA 1.234 53.145 52.037 -0.209 0.000 0.644 195 A CB -0.627 18.169 19.000 -0.340 0.000 0.805 195 A HN 0.355 nan 8.150 nan 0.000 0.449 196 F N -1.082 118.822 119.950 -0.077 0.000 2.187 196 F HA 0.006 4.480 4.527 -0.089 0.000 0.295 196 F C 1.995 177.829 175.800 0.058 0.000 1.091 196 F CA 1.039 59.022 58.000 -0.028 0.000 1.308 196 F CB -0.556 38.401 39.000 -0.072 0.000 1.030 196 F HN 0.247 nan 8.300 nan 0.000 0.487 197 L N 0.789 122.129 121.223 0.195 0.000 1.989 197 L HA -0.249 4.037 4.340 -0.089 0.000 0.211 197 L C 1.829 178.750 176.870 0.085 0.000 1.071 197 L CA 2.015 56.922 54.840 0.113 0.000 0.749 197 L CB -1.221 40.869 42.059 0.052 0.000 0.890 197 L HN 0.142 nan 8.230 nan 0.000 0.431 198 N N -1.189 117.544 118.700 0.056 0.000 2.094 198 N HA -0.291 4.396 4.740 -0.089 0.000 0.191 198 N C 1.823 177.379 175.510 0.077 0.000 1.023 198 N CA 1.349 54.424 53.050 0.042 0.000 0.857 198 N CB -0.148 38.347 38.487 0.015 0.000 1.013 198 N HN 0.429 nan 8.380 nan 0.000 0.426 199 Q N 1.072 120.948 119.800 0.127 0.000 2.123 199 Q HA 0.080 4.367 4.340 -0.089 0.000 0.199 199 Q C 1.806 177.923 176.000 0.196 0.000 0.966 199 Q CA 1.344 57.267 55.803 0.201 0.000 0.845 199 Q CB -0.237 28.690 28.738 0.314 0.000 0.907 199 Q HN 0.342 nan 8.270 nan 0.000 0.439 200 A N -0.007 122.943 122.820 0.216 0.000 2.121 200 A HA -0.181 4.086 4.320 -0.089 0.000 0.218 200 A C 1.816 179.427 177.584 0.045 0.000 1.154 200 A CA 1.300 53.427 52.037 0.150 0.000 0.679 200 A CB -0.374 18.736 19.000 0.184 0.000 0.795 200 A HN 0.537 nan 8.150 nan 0.000 0.458 201 Q N -0.702 119.116 119.800 0.030 0.000 2.245 201 Q HA 0.063 4.350 4.340 -0.089 0.000 0.201 201 Q C 1.756 177.750 176.000 -0.010 0.000 0.955 201 Q CA 0.885 56.673 55.803 -0.025 0.000 0.870 201 Q CB -0.157 28.569 28.738 -0.020 0.000 0.945 201 Q HN 0.743 nan 8.270 nan 0.000 0.461 202 I N 0.794 121.381 120.570 0.029 0.000 2.252 202 I HA -0.252 3.865 4.170 -0.089 0.000 0.245 202 I C 2.444 178.580 176.117 0.033 0.000 1.102 202 I CA 1.061 62.381 61.300 0.034 0.000 1.385 202 I CB -0.227 37.810 38.000 0.060 0.000 1.064 202 I HN 0.284 nan 8.210 nan 0.000 0.414 203 E N 1.106 121.332 120.200 0.042 0.000 2.033 203 E HA -0.241 4.055 4.350 -0.089 0.000 0.199 203 E C 2.304 178.913 176.600 0.014 0.000 1.011 203 E CA 2.197 58.625 56.400 0.046 0.000 0.815 203 E CB 0.043 29.765 29.700 0.038 0.000 0.755 203 E HN 0.234 nan 8.360 nan 0.000 0.451 204 V N 1.084 120.978 119.914 -0.033 0.000 2.255 204 V HA -0.300 3.767 4.120 -0.089 0.000 0.247 204 V C 2.654 178.718 176.094 -0.051 0.000 1.051 204 V CA 2.310 64.560 62.300 -0.084 0.000 1.018 204 V CB -0.727 30.963 31.823 -0.221 0.000 0.641 204 V HN 0.339 nan 8.190 nan 0.000 0.445 205 R N -0.248 120.228 120.500 -0.040 0.000 2.113 205 R HA -0.209 4.078 4.340 -0.089 0.000 0.244 205 R C 2.265 178.558 176.300 -0.012 0.000 1.142 205 R CA 2.013 58.103 56.100 -0.016 0.000 0.953 205 R CB -0.352 29.943 30.300 -0.008 0.000 0.860 205 R HN 0.467 nan 8.270 nan 0.000 0.438 206 L N 0.322 121.536 121.223 -0.014 0.000 2.056 206 L HA -0.154 4.133 4.340 -0.089 0.000 0.207 206 L C 2.469 179.289 176.870 -0.083 0.000 1.078 206 L CA 0.935 55.756 54.840 -0.031 0.000 0.749 206 L CB -0.340 41.718 42.059 -0.002 0.000 0.901 206 L HN 0.293 nan 8.230 nan 0.000 0.433 207 L N -0.389 120.779 121.223 -0.092 0.000 2.079 207 L HA -0.227 4.060 4.340 -0.089 0.000 0.210 207 L C 2.478 179.335 176.870 -0.021 0.000 1.081 207 L CA 1.376 56.155 54.840 -0.103 0.000 0.752 207 L CB -0.408 41.630 42.059 -0.035 0.000 0.896 207 L HN 0.313 nan 8.230 nan 0.000 0.433 208 E N -0.369 119.832 120.200 0.002 0.000 2.158 208 E HA -0.201 4.095 4.350 -0.089 0.000 0.191 208 E C 2.109 178.740 176.600 0.052 0.000 0.982 208 E CA 0.623 57.046 56.400 0.039 0.000 0.823 208 E CB -0.028 29.698 29.700 0.044 0.000 0.766 208 E HN 0.258 nan 8.360 nan 0.000 0.468 209 L N 0.601 121.842 121.223 0.030 0.000 2.083 209 L HA -0.146 4.141 4.340 -0.089 0.000 0.209 209 L C 2.137 179.053 176.870 0.076 0.000 1.083 209 L CA 1.605 56.469 54.840 0.040 0.000 0.752 209 L CB -0.105 41.953 42.059 -0.002 0.000 0.899 209 L HN 0.135 nan 8.230 nan 0.000 0.433 210 M N -1.166 118.470 119.600 0.060 0.000 2.123 210 M HA -0.162 4.265 4.480 -0.089 0.000 0.263 210 M C 1.992 178.431 176.300 0.233 0.000 1.069 210 M CA 1.899 57.301 55.300 0.170 0.000 1.133 210 M CB -0.507 32.155 32.600 0.103 0.000 1.356 210 M HN 0.348 nan 8.290 nan 0.000 0.415 211 N N 0.735 119.516 118.700 0.136 0.000 2.104 211 N HA -0.208 4.479 4.740 -0.089 0.000 0.190 211 N C 1.487 177.066 175.510 0.115 0.000 1.024 211 N CA 1.304 54.436 53.050 0.136 0.000 0.853 211 N CB -0.238 38.377 38.487 0.212 0.000 1.008 211 N HN 0.380 nan 8.380 nan 0.000 0.424 212 K N 0.242 120.717 120.400 0.126 0.000 2.525 212 K HA -0.025 4.241 4.320 -0.089 0.000 0.192 212 K C 0.534 177.201 176.600 0.110 0.000 1.029 212 K CA 0.600 56.945 56.287 0.097 0.000 1.029 212 K CB 0.122 32.671 32.500 0.082 0.000 0.814 212 K HN 0.222 nan 8.250 nan 0.000 0.503 218 K N 0.007 119.818 120.400 -0.982 0.000 2.259 218 K HA -0.197 4.070 4.320 -0.089 0.000 0.206 218 K C 0.508 176.548 176.600 -0.934 0.000 1.044 218 K CA 2.427 57.944 56.287 -1.284 0.000 0.931 218 K CB -0.239 31.616 32.500 -1.075 0.000 0.726 218 K HN 0.790 nan 8.250 nan 0.000 0.467 219 Y N -0.779 119.222 120.300 -0.498 0.000 2.596 219 Y HA 0.057 4.553 4.550 -0.090 0.000 0.316 219 Y C 0.264 175.839 175.900 -0.542 0.000 1.156 219 Y CA -0.155 57.683 58.100 -0.437 0.000 1.300 219 Y CB -0.087 38.133 38.460 -0.401 0.000 1.130 219 Y HN 0.058 nan 8.280 nan 0.000 0.518 220 Y N -1.016 119.258 120.300 -0.043 0.000 2.467 220 Y HA 0.260 4.758 4.550 -0.088 0.000 0.250 220 Y C 0.261 176.203 175.900 0.070 0.000 1.155 220 Y CA -0.889 57.227 58.100 0.027 0.000 1.249 220 Y CB 0.475 38.953 38.460 0.029 0.000 1.146 220 Y HN -0.122 nan 8.280 nan 0.000 0.524 221 I N 0.006 120.658 120.570 0.138 0.000 2.377 221 I HA 0.166 4.283 4.170 -0.089 0.000 0.293 221 I C 0.308 176.530 176.117 0.175 0.000 0.987 221 I CA -1.655 59.755 61.300 0.184 0.000 1.185 221 I CB 1.276 39.330 38.000 0.089 0.000 1.341 221 I HN -0.311 nan 8.210 nan 0.000 0.455 222 V N 6.955 126.997 119.914 0.213 0.000 2.814 222 V HA -0.089 3.978 4.120 -0.089 0.000 0.307 222 V C 0.414 176.687 176.094 0.298 0.000 1.089 222 V CA 0.240 62.671 62.300 0.218 0.000 1.212 222 V CB 0.085 31.980 31.823 0.120 0.000 0.912 222 V HN 0.797 nan 8.190 nan 0.000 0.497 223 H N 6.670 125.873 119.070 0.221 0.000 2.604 223 H HA 0.311 4.814 4.556 -0.089 0.000 0.306 223 H C -0.493 174.981 175.328 0.242 0.000 1.075 223 H CA -1.006 55.156 56.048 0.190 0.000 1.357 223 H CB 1.482 31.331 29.762 0.144 0.000 1.426 223 H HN 0.627 nan 8.280 nan 0.000 0.470 224 L N 6.384 127.506 121.223 -0.168 0.000 2.268 224 L HA 0.167 4.454 4.340 -0.089 0.000 0.289 224 L C 0.710 177.208 176.870 -0.619 0.000 1.064 224 L CA 0.007 54.596 54.840 -0.417 0.000 0.824 224 L CB 0.578 42.450 42.059 -0.312 0.000 1.202 224 L HN 0.662 nan 8.230 nan 0.000 0.433 225 K N 4.710 124.758 120.400 -0.586 0.000 2.031 225 K HA 0.061 4.328 4.320 -0.089 0.000 0.205 225 K C 0.174 176.657 176.600 -0.194 0.000 1.049 225 K CA 1.349 57.394 56.287 -0.404 0.000 0.939 225 K CB 0.080 32.473 32.500 -0.178 0.000 0.717 225 K HN 0.755 nan 8.250 nan 0.000 0.438 226 R N -0.588 119.806 120.500 -0.176 0.000 2.855 226 R HA 0.191 4.478 4.340 -0.089 0.000 0.274 226 R C -1.550 174.708 176.300 -0.070 0.000 0.997 226 R CA -1.009 55.025 56.100 -0.110 0.000 0.856 226 R CB 0.689 30.950 30.300 -0.065 0.000 1.378 226 R HN 0.127 nan 8.270 nan 0.000 0.462 227 H N -0.603 118.450 119.070 -0.029 0.000 2.961 227 H HA 0.754 5.257 4.556 -0.089 0.000 0.371 227 H C -1.314 174.079 175.328 0.107 0.000 1.190 227 H CA -0.787 55.209 56.048 -0.086 0.000 1.138 227 H CB 2.270 31.945 29.762 -0.144 0.000 1.816 227 H HN 0.592 nan 8.280 nan 0.000 0.551 228 F N -0.127 119.893 119.950 0.116 0.000 2.686 228 F HA 0.609 5.083 4.527 -0.089 0.000 0.311 228 F C -1.578 174.302 175.800 0.133 0.000 1.128 228 F CA -1.444 56.617 58.000 0.102 0.000 0.946 228 F CB 1.635 40.680 39.000 0.076 0.000 1.336 228 F HN 0.312 nan 8.300 nan 0.000 0.457 229 M N 2.654 122.451 119.600 0.329 0.000 2.238 229 M HA 0.452 4.879 4.480 -0.089 0.000 0.350 229 M C -1.715 174.824 176.300 0.398 0.000 1.138 229 M CA -0.420 55.008 55.300 0.214 0.000 1.040 229 M CB 1.256 33.938 32.600 0.136 0.000 1.639 229 M HN 0.760 nan 8.290 nan 0.000 0.451 230 F N 3.640 123.623 119.950 0.054 0.000 2.617 230 F HA 0.416 4.890 4.527 -0.089 0.000 0.325 230 F C 0.123 175.795 175.800 -0.214 0.000 1.179 230 F CA -0.521 57.434 58.000 -0.074 0.000 0.965 230 F CB 0.900 39.853 39.000 -0.078 0.000 1.232 230 F HN 0.752 nan 8.300 nan 0.000 0.461 231 R N 3.938 123.975 120.500 -0.772 0.000 3.416 231 R HA -0.316 3.971 4.340 -0.089 0.000 0.263 231 R C 0.246 176.445 176.300 -0.168 0.000 1.053 231 R CA 0.946 56.686 56.100 -0.601 0.000 0.705 231 R CB -1.965 27.735 30.300 -1.000 0.000 1.124 231 R HN 0.867 nan 8.270 nan 0.000 0.444 232 N N -0.968 117.653 118.700 -0.131 0.000 2.850 232 N HA -0.172 4.515 4.740 -0.089 0.000 0.249 232 N C -1.139 174.223 175.510 -0.246 0.000 1.060 232 N CA 1.547 54.521 53.050 -0.126 0.000 0.825 232 N CB -0.504 37.920 38.487 -0.105 0.000 1.132 232 N HN 0.547 nan 8.380 nan 0.000 0.564 233 H N -0.161 118.871 119.070 -0.063 0.000 2.505 233 H HA 0.328 4.830 4.556 -0.089 0.000 0.338 233 H C -0.294 175.000 175.328 -0.057 0.000 1.057 233 H CA -0.932 55.093 56.048 -0.039 0.000 1.202 233 H CB 1.359 31.088 29.762 -0.054 0.000 1.466 233 H HN 0.074 nan 8.280 nan 0.000 0.499 234 L N 3.636 124.884 121.223 0.042 0.000 2.462 234 L HA 0.097 4.384 4.340 -0.089 0.000 0.272 234 L C -0.620 176.198 176.870 -0.087 0.000 1.166 234 L CA -0.158 54.667 54.840 -0.025 0.000 0.880 234 L CB -0.255 41.797 42.059 -0.012 0.000 1.142 234 L HN 0.589 nan 8.230 nan 0.000 0.473 235 C N 6.346 125.460 119.300 -0.311 0.000 2.345 235 C HA 0.536 4.943 4.460 -0.089 0.000 0.323 235 C C -0.060 174.645 174.990 -0.475 0.000 1.276 235 C CA -1.132 57.606 59.018 -0.467 0.000 1.543 235 C CB 0.559 27.724 27.740 -0.957 0.000 2.211 235 C HN 0.685 nan 8.230 nan 0.000 0.493 236 L N 3.634 124.687 121.223 -0.284 0.000 2.296 236 L HA 0.603 4.889 4.340 -0.089 0.000 0.286 236 L C -0.382 176.242 176.870 -0.410 0.000 1.023 236 L CA -0.505 54.117 54.840 -0.364 0.000 0.812 236 L CB 1.110 42.935 42.059 -0.390 0.000 1.223 236 L HN 0.350 nan 8.230 nan 0.000 0.421 237 V N 3.639 123.303 119.914 -0.415 0.000 2.407 237 V HA 0.417 4.484 4.120 -0.089 0.000 0.278 237 V C -0.309 175.558 176.094 -0.378 0.000 1.037 237 V CA -0.144 61.995 62.300 -0.269 0.000 0.900 237 V CB 1.150 32.898 31.823 -0.125 0.000 0.983 237 V HN 0.386 nan 8.190 nan 0.000 0.459 238 F N 2.103 122.028 119.950 -0.043 0.000 2.579 238 F HA 0.455 4.929 4.527 -0.088 0.000 0.324 238 F C 0.646 176.449 175.800 0.006 0.000 1.058 238 F CA -1.100 56.881 58.000 -0.032 0.000 0.944 238 F CB 1.411 40.408 39.000 -0.004 0.000 1.245 238 F HN 0.637 nan 8.300 nan 0.000 0.477 239 E N 1.231 121.593 120.200 0.269 0.000 2.436 239 E HA 0.112 4.409 4.350 -0.089 0.000 0.262 239 E C -0.523 176.179 176.600 0.170 0.000 1.063 239 E CA -0.556 55.967 56.400 0.205 0.000 0.944 239 E CB 0.688 30.520 29.700 0.220 0.000 0.950 239 E HN 0.518 nan 8.360 nan 0.000 0.444 240 M N 3.150 122.832 119.600 0.136 0.000 2.217 240 M HA 0.277 4.704 4.480 -0.089 0.000 0.354 240 M C -1.285 175.048 176.300 0.054 0.000 1.225 240 M CA 0.258 55.615 55.300 0.095 0.000 1.137 240 M CB 0.284 32.953 32.600 0.116 0.000 1.576 240 M HN 0.603 nan 8.290 nan 0.000 0.461 241 L N 1.693 122.920 121.223 0.007 0.000 2.322 241 L HA 0.631 4.918 4.340 -0.089 0.000 0.252 241 L C -0.022 176.799 176.870 -0.081 0.000 1.055 241 L CA -0.838 53.994 54.840 -0.014 0.000 0.849 241 L CB 1.979 44.035 42.059 -0.005 0.000 1.446 241 L HN 0.680 nan 8.230 nan 0.000 0.416 242 S N -1.461 114.191 115.700 -0.079 0.000 2.448 242 S HA 0.505 4.922 4.470 -0.089 0.000 0.271 242 S C -0.604 173.889 174.600 -0.178 0.000 1.145 242 S CA -0.318 57.778 58.200 -0.173 0.000 1.022 242 S CB 0.331 63.504 63.200 -0.046 0.000 1.202 242 S HN 0.255 nan 8.310 nan 0.000 0.479 243 Y N 2.003 122.296 120.300 -0.012 0.000 2.296 243 Y HA 0.222 4.718 4.550 -0.089 0.000 0.343 243 Y C 0.984 176.871 175.900 -0.021 0.000 1.292 243 Y CA -0.125 57.966 58.100 -0.015 0.000 1.490 243 Y CB 0.264 38.713 38.460 -0.019 0.000 1.359 243 Y HN 0.705 nan 8.280 nan 0.000 0.599 244 N N -0.698 118.102 118.700 0.167 0.000 2.447 244 N HA 0.208 4.895 4.740 -0.089 0.000 0.271 244 N C -0.036 175.500 175.510 0.044 0.000 1.226 244 N CA -0.565 52.526 53.050 0.068 0.000 0.980 244 N CB 0.454 38.977 38.487 0.061 0.000 1.206 244 N HN 0.625 nan 8.380 nan 0.000 0.558 245 L N -1.320 119.882 121.223 -0.035 0.000 2.465 245 L HA -0.044 4.243 4.340 -0.089 0.000 0.224 245 L C 1.444 178.328 176.870 0.022 0.000 1.145 245 L CA 0.684 55.473 54.840 -0.085 0.000 0.834 245 L CB -0.502 41.416 42.059 -0.236 0.000 0.944 245 L HN 0.607 nan 8.230 nan 0.000 0.451 246 Y N 1.079 121.369 120.300 -0.017 0.000 2.206 246 Y HA -0.195 4.301 4.550 -0.090 0.000 0.292 246 Y C 2.268 178.173 175.900 0.008 0.000 1.123 246 Y CA 1.332 59.455 58.100 0.038 0.000 1.142 246 Y CB -0.080 38.422 38.460 0.070 0.000 1.006 246 Y HN 0.171 nan 8.280 nan 0.000 0.518 247 D N 0.418 120.806 120.400 -0.020 0.000 2.133 247 D HA -0.209 4.377 4.640 -0.089 0.000 0.195 247 D C 2.189 178.327 176.300 -0.270 0.000 0.997 247 D CA 1.591 55.508 54.000 -0.138 0.000 0.840 247 D CB -0.541 40.293 40.800 0.056 0.000 0.947 247 D HN 0.400 nan 8.370 nan 0.000 0.452 248 L N 0.835 121.955 121.223 -0.171 0.000 1.994 248 L HA -0.130 4.156 4.340 -0.089 0.000 0.208 248 L C 2.310 179.047 176.870 -0.222 0.000 1.071 248 L CA 1.391 56.136 54.840 -0.158 0.000 0.745 248 L CB -0.703 41.333 42.059 -0.038 0.000 0.892 248 L HN 0.008 nan 8.230 nan 0.000 0.431 249 L N -0.614 120.469 121.223 -0.234 0.000 1.990 249 L HA -0.261 4.026 4.340 -0.089 0.000 0.213 249 L C 2.874 179.338 176.870 -0.677 0.000 1.072 249 L CA 1.669 56.332 54.840 -0.295 0.000 0.755 249 L CB -0.598 41.385 42.059 -0.127 0.000 0.889 249 L HN 0.342 nan 8.230 nan 0.000 0.432 250 R N 0.161 120.105 120.500 -0.926 0.000 2.127 250 R HA -0.210 4.076 4.340 -0.089 0.000 0.238 250 R C 1.942 177.822 176.300 -0.701 0.000 1.134 250 R CA 1.621 57.018 56.100 -1.171 0.000 0.975 250 R CB -0.448 29.373 30.300 -0.798 0.000 0.865 250 R HN 0.521 nan 8.270 nan 0.000 0.447 251 N N -0.153 118.261 118.700 -0.476 0.000 2.244 251 N HA -0.121 4.566 4.740 -0.089 0.000 0.183 251 N C 0.923 176.269 175.510 -0.273 0.000 1.016 251 N CA 1.640 54.492 53.050 -0.329 0.000 0.866 251 N CB 0.067 38.383 38.487 -0.285 0.000 0.980 251 N HN 0.273 nan 8.380 nan 0.000 0.430 252 T N -1.157 113.227 114.554 -0.284 0.000 3.272 252 T HA 0.094 4.391 4.350 -0.089 0.000 0.250 252 T C 0.175 174.752 174.700 -0.205 0.000 1.082 252 T CA -0.277 61.705 62.100 -0.197 0.000 0.968 252 T CB -0.254 68.530 68.868 -0.140 0.000 1.015 252 T HN 0.148 nan 8.240 nan 0.000 0.563 253 N N 1.047 119.567 118.700 -0.300 0.000 2.696 253 N HA -0.251 4.436 4.740 -0.089 0.000 0.249 253 N C -0.036 175.449 175.510 -0.042 0.000 1.090 253 N CA 1.154 54.082 53.050 -0.203 0.000 0.716 253 N CB -2.415 36.044 38.487 -0.047 0.000 1.020 253 N HN 0.674 nan 8.380 nan 0.000 0.548 254 F N -5.151 114.757 119.950 -0.070 0.000 2.988 254 F HA -0.295 4.178 4.527 -0.090 0.000 0.287 254 F C 1.929 177.698 175.800 -0.052 0.000 0.781 254 F CA 1.318 59.285 58.000 -0.055 0.000 1.221 254 F CB -2.136 36.842 39.000 -0.036 0.000 1.392 254 F HN 0.445 nan 8.300 nan 0.000 0.425 255 R N 1.127 121.646 120.500 0.030 0.000 2.120 255 R HA 0.386 4.673 4.340 -0.089 0.000 0.234 255 R C 1.818 178.100 176.300 -0.029 0.000 1.123 255 R CA 1.978 58.074 56.100 -0.007 0.000 0.975 255 R CB -1.188 29.091 30.300 -0.035 0.000 0.866 255 R HN 1.962 nan 8.270 nan 0.000 0.446 256 G N -2.067 106.726 108.800 -0.012 0.000 2.619 256 G HA2 0.200 4.107 3.960 -0.089 0.000 0.686 256 G HA3 0.200 4.107 3.960 -0.089 0.000 0.686 256 G C -0.109 174.811 174.900 0.034 0.000 1.256 256 G CA 0.088 45.190 45.100 0.003 0.000 0.826 256 G HN 1.604 nan 8.290 nan 0.000 0.619 257 V N -1.170 118.814 119.914 0.117 0.000 2.834 257 V HA 0.916 4.983 4.120 -0.089 0.000 0.313 257 V C 1.114 177.352 176.094 0.240 0.000 1.060 257 V CA 0.252 62.636 62.300 0.138 0.000 0.989 257 V CB 1.318 33.232 31.823 0.152 0.000 1.041 257 V HN 2.522 nan 8.190 nan 0.000 0.459 258 S N 2.762 118.566 115.700 0.173 0.000 2.559 258 S HA 0.020 4.436 4.470 -0.089 0.000 0.282 258 S C 0.865 175.478 174.600 0.022 0.000 1.336 258 S CA 0.251 58.593 58.200 0.238 0.000 1.037 258 S CB 0.356 63.645 63.200 0.147 0.000 0.853 258 S HN 1.119 nan 8.310 nan 0.000 0.523 259 L N 2.059 123.163 121.223 -0.198 0.000 2.079 259 L HA -0.124 4.163 4.340 -0.089 0.000 0.210 259 L C 2.063 178.695 176.870 -0.398 0.000 1.081 259 L CA 1.870 56.365 54.840 -0.574 0.000 0.752 259 L CB -1.168 40.388 42.059 -0.837 0.000 0.896 259 L HN 0.753 nan 8.230 nan 0.000 0.433 260 N N -0.793 117.692 118.700 -0.357 0.000 2.036 260 N HA -0.222 4.465 4.740 -0.089 0.000 0.195 260 N C 1.690 177.028 175.510 -0.286 0.000 1.037 260 N CA 1.659 54.530 53.050 -0.298 0.000 0.855 260 N CB -0.580 37.766 38.487 -0.235 0.000 1.033 260 N HN 0.258 nan 8.380 nan 0.000 0.423 261 L N 0.945 122.001 121.223 -0.280 0.000 2.072 261 L HA -0.028 4.259 4.340 -0.089 0.000 0.205 261 L C 1.874 178.377 176.870 -0.612 0.000 1.079 261 L CA 1.703 56.273 54.840 -0.450 0.000 0.752 261 L CB -1.285 40.566 42.059 -0.346 0.000 0.906 261 L HN 0.141 nan 8.230 nan 0.000 0.436 262 T N -0.310 114.073 114.554 -0.285 0.000 2.665 262 T HA -0.284 4.013 4.350 -0.089 0.000 0.268 262 T C 1.990 176.704 174.700 0.022 0.000 1.035 262 T CA 1.814 63.877 62.100 -0.061 0.000 1.151 262 T CB -0.319 68.490 68.868 -0.098 0.000 0.862 262 T HN 0.342 nan 8.240 nan 0.000 0.438 263 R N 1.144 121.609 120.500 -0.058 0.000 2.091 263 R HA -0.131 4.156 4.340 -0.089 0.000 0.238 263 R C 2.291 178.632 176.300 0.068 0.000 1.136 263 R CA 1.605 57.682 56.100 -0.039 0.000 0.959 263 R CB -0.093 29.935 30.300 -0.453 0.000 0.856 263 R HN 0.355 nan 8.270 nan 0.000 0.437 264 K N -0.605 119.720 120.400 -0.125 0.000 2.097 264 K HA -0.116 4.151 4.320 -0.089 0.000 0.205 264 K C 1.950 178.548 176.600 -0.002 0.000 1.050 264 K CA 1.469 57.680 56.287 -0.127 0.000 0.938 264 K CB -0.170 32.175 32.500 -0.259 0.000 0.718 264 K HN 0.097 nan 8.250 nan 0.000 0.442 265 F N 1.202 121.173 119.950 0.034 0.000 2.084 265 F HA -0.100 4.374 4.527 -0.089 0.000 0.296 265 F C 2.570 178.401 175.800 0.052 0.000 1.111 265 F CA 0.706 58.716 58.000 0.018 0.000 1.224 265 F CB -1.335 37.689 39.000 0.041 0.000 0.991 265 F HN 0.002 nan 8.300 nan 0.000 0.471 266 A N -0.261 122.786 122.820 0.379 0.000 1.896 266 A HA -0.351 3.916 4.320 -0.089 0.000 0.220 266 A C 2.266 180.029 177.584 0.297 0.000 1.206 266 A CA 2.453 54.746 52.037 0.427 0.000 0.647 266 A CB -1.227 18.190 19.000 0.695 0.000 0.828 266 A HN 0.504 nan 8.150 nan 0.000 0.455 267 Q N -1.255 118.635 119.800 0.151 0.000 2.172 267 Q HA -0.184 4.103 4.340 -0.089 0.000 0.200 267 Q C 2.279 178.130 176.000 -0.249 0.000 0.964 267 Q CA 1.402 57.014 55.803 -0.320 0.000 0.855 267 Q CB -0.086 28.353 28.738 -0.497 0.000 0.918 267 Q HN 0.835 nan 8.270 nan 0.000 0.444 268 Q N -0.663 118.997 119.800 -0.234 0.000 2.079 268 Q HA -0.128 4.159 4.340 -0.089 0.000 0.200 268 Q C 2.095 177.833 176.000 -0.437 0.000 0.974 268 Q CA 1.225 56.679 55.803 -0.581 0.000 0.840 268 Q CB 0.055 28.422 28.738 -0.618 0.000 0.898 268 Q HN 0.385 nan 8.270 nan 0.000 0.430 269 M N -0.158 119.341 119.600 -0.167 0.000 2.132 269 M HA -0.167 4.259 4.480 -0.089 0.000 0.263 269 M C 2.316 178.616 176.300 -0.000 0.000 1.065 269 M CA 1.040 56.302 55.300 -0.063 0.000 1.122 269 M CB -1.105 31.497 32.600 0.004 0.000 1.365 269 M HN 0.356 nan 8.290 nan 0.000 0.411 270 C N 0.273 119.581 119.300 0.012 0.000 2.425 270 C HA -0.133 4.273 4.460 -0.089 0.000 0.277 270 C C 2.842 177.861 174.990 0.049 0.000 1.280 270 C CA 1.419 60.465 59.018 0.047 0.000 1.744 270 C CB -1.143 26.618 27.740 0.036 0.000 1.989 270 C HN 0.570 nan 8.230 nan 0.000 0.491 271 T N 0.999 115.555 114.554 0.004 0.000 2.821 271 T HA -0.066 4.231 4.350 -0.089 0.000 0.267 271 T C 2.135 176.965 174.700 0.217 0.000 1.046 271 T CA 1.424 63.587 62.100 0.103 0.000 1.139 271 T CB -0.380 68.568 68.868 0.134 0.000 0.871 271 T HN 0.630 nan 8.240 nan 0.000 0.454 272 A N 1.483 124.414 122.820 0.185 0.000 1.883 272 A HA -0.008 4.259 4.320 -0.089 0.000 0.217 272 A C 2.297 180.061 177.584 0.300 0.000 1.186 272 A CA 1.250 53.457 52.037 0.282 0.000 0.624 272 A CB -0.881 18.246 19.000 0.212 0.000 0.822 272 A HN 0.469 nan 8.150 nan 0.000 0.444 273 L N -1.226 120.119 121.223 0.203 0.000 2.093 273 L HA -0.127 4.160 4.340 -0.089 0.000 0.208 273 L C 2.505 179.486 176.870 0.186 0.000 1.085 273 L CA 0.848 55.801 54.840 0.188 0.000 0.755 273 L CB -0.454 41.691 42.059 0.144 0.000 0.904 273 L HN 0.434 nan 8.230 nan 0.000 0.435 274 L N -0.553 120.783 121.223 0.188 0.000 2.127 274 L HA -0.246 4.041 4.340 -0.089 0.000 0.211 274 L C 2.277 179.257 176.870 0.184 0.000 1.089 274 L CA 1.664 56.610 54.840 0.176 0.000 0.757 274 L CB -0.560 41.605 42.059 0.178 0.000 0.899 274 L HN 0.131 nan 8.230 nan 0.000 0.434 275 F N -0.407 119.598 119.950 0.092 0.000 2.084 275 F HA -0.184 4.289 4.527 -0.090 0.000 0.296 275 F C 2.070 177.896 175.800 0.044 0.000 1.111 275 F CA 1.728 59.767 58.000 0.066 0.000 1.224 275 F CB -0.394 38.656 39.000 0.083 0.000 0.991 275 F HN -0.003 nan 8.300 nan 0.000 0.471 276 L N 0.220 121.460 121.223 0.028 0.000 2.127 276 L HA -0.228 4.059 4.340 -0.089 0.000 0.211 276 L C 2.676 179.494 176.870 -0.087 0.000 1.089 276 L CA 1.223 56.030 54.840 -0.056 0.000 0.757 276 L CB -1.391 40.765 42.059 0.161 0.000 0.899 276 L HN 0.302 nan 8.230 nan 0.000 0.434 277 A N -0.265 122.545 122.820 -0.016 0.000 2.119 277 A HA -0.068 4.199 4.320 -0.089 0.000 0.217 277 A C 1.395 178.939 177.584 -0.066 0.000 1.153 277 A CA 0.890 52.923 52.037 -0.007 0.000 0.692 277 A CB -0.881 18.151 19.000 0.054 0.000 0.799 277 A HN 0.496 nan 8.150 nan 0.000 0.458 278 T N -1.467 113.003 114.554 -0.140 0.000 2.866 278 T HA 0.159 4.456 4.350 -0.089 0.000 0.293 278 T C -1.350 173.247 174.700 -0.171 0.000 1.005 278 T CA -0.545 61.457 62.100 -0.163 0.000 1.162 278 T CB 0.550 69.275 68.868 -0.238 0.000 0.968 278 T HN 0.099 nan 8.240 nan 0.000 0.530 279 P HA -0.138 nan 4.420 nan 0.000 0.217 279 P C 1.229 178.470 177.300 -0.100 0.000 1.151 279 P CA 1.256 64.309 63.100 -0.079 0.000 0.849 279 P CB 0.059 31.731 31.700 -0.046 0.000 0.787 280 E N -1.166 118.953 120.200 -0.134 0.000 2.153 280 E HA -0.105 4.192 4.350 -0.089 0.000 0.194 280 E C 1.897 178.382 176.600 -0.190 0.000 0.988 280 E CA 0.912 57.230 56.400 -0.137 0.000 0.811 280 E CB -0.619 29.011 29.700 -0.116 0.000 0.746 280 E HN 0.269 nan 8.360 nan 0.000 0.466 281 L N -0.854 120.199 121.223 -0.284 0.000 2.194 281 L HA 0.116 4.403 4.340 -0.089 0.000 0.197 281 L C 0.624 177.412 176.870 -0.137 0.000 1.106 281 L CA 0.280 54.970 54.840 -0.250 0.000 0.785 281 L CB -0.391 41.425 42.059 -0.404 0.000 0.960 281 L HN -0.122 nan 8.230 nan 0.000 0.465 282 S N 0.909 116.533 115.700 -0.126 0.000 3.628 282 S HA -0.142 4.275 4.470 -0.089 0.000 0.373 282 S C -0.152 174.445 174.600 -0.004 0.000 0.968 282 S CA 0.178 58.347 58.200 -0.051 0.000 1.215 282 S CB -1.780 61.397 63.200 -0.039 0.000 0.912 282 S HN 0.269 nan 8.310 nan 0.000 0.495 283 I N 1.635 122.215 120.570 0.016 0.000 2.331 283 I HA 0.379 4.496 4.170 -0.089 0.000 0.292 283 I C 0.519 176.729 176.117 0.154 0.000 0.998 283 I CA -0.513 60.842 61.300 0.091 0.000 1.267 283 I CB 0.988 39.063 38.000 0.124 0.000 1.386 283 I HN 0.286 nan 8.210 nan 0.000 0.476 284 I N 5.649 126.318 120.570 0.164 0.000 2.315 284 I HA 0.108 4.225 4.170 -0.089 0.000 0.291 284 I C 1.377 177.613 176.117 0.197 0.000 1.006 284 I CA -0.428 60.989 61.300 0.195 0.000 1.265 284 I CB 1.007 39.142 38.000 0.225 0.000 1.387 284 I HN 0.696 nan 8.210 nan 0.000 0.475 285 H N 5.974 125.095 119.070 0.086 0.000 2.299 285 H HA -0.144 4.360 4.556 -0.088 0.000 0.302 285 H C 1.326 176.618 175.328 -0.060 0.000 1.078 285 H CA 2.204 58.216 56.048 -0.060 0.000 1.323 285 H CB 0.450 30.087 29.762 -0.209 0.000 1.381 285 H HN 0.876 nan 8.280 nan 0.000 0.498 286 C N -0.191 119.223 119.300 0.191 0.000 5.102 286 C HA -0.179 4.228 4.460 -0.089 0.000 0.236 286 C C 0.398 175.465 174.990 0.128 0.000 1.316 286 C CA 1.078 60.163 59.018 0.112 0.000 1.394 286 C CB -1.933 25.843 27.740 0.060 0.000 1.902 286 C HN 0.752 nan 8.230 nan 0.000 0.644 287 D N -0.177 120.402 120.400 0.298 0.000 3.078 287 D HA 0.338 4.925 4.640 -0.089 0.000 0.363 287 D C -0.116 176.231 176.300 0.079 0.000 1.391 287 D CA -0.193 53.906 54.000 0.166 0.000 0.754 287 D CB 0.002 40.855 40.800 0.087 0.000 1.238 287 D HN 0.483 nan 8.370 nan 0.000 0.500 288 L N 2.108 123.294 121.223 -0.061 0.000 2.418 288 L HA 0.263 4.549 4.340 -0.089 0.000 0.274 288 L C 0.495 177.172 176.870 -0.323 0.000 1.135 288 L CA 0.574 55.217 54.840 -0.330 0.000 0.870 288 L CB 0.252 42.143 42.059 -0.280 0.000 1.154 288 L HN 0.187 nan 8.230 nan 0.000 0.462 289 K N 2.717 122.862 120.400 -0.425 0.000 2.615 289 K HA 0.434 4.701 4.320 -0.089 0.000 0.291 289 K C -2.779 173.567 176.600 -0.424 0.000 1.017 289 K CA -1.498 54.364 56.287 -0.708 0.000 0.882 289 K CB 1.240 33.301 32.500 -0.731 0.000 1.522 289 K HN -0.104 nan 8.250 nan 0.000 0.412 290 P HA -0.154 nan 4.420 nan 0.000 0.217 290 P C 0.377 177.627 177.300 -0.084 0.000 1.148 290 P CA 1.411 64.427 63.100 -0.141 0.000 0.828 290 P CB 0.135 31.856 31.700 0.035 0.000 0.783 291 E N -1.176 118.973 120.200 -0.084 0.000 2.338 291 E HA -0.090 4.206 4.350 -0.089 0.000 0.197 291 E C 1.116 177.677 176.600 -0.065 0.000 1.007 291 E CA 0.714 57.091 56.400 -0.037 0.000 0.849 291 E CB -0.628 29.041 29.700 -0.052 0.000 0.774 291 E HN 0.240 nan 8.360 nan 0.000 0.506 292 N N -0.175 118.455 118.700 -0.117 0.000 2.230 292 N HA 0.145 4.832 4.740 -0.089 0.000 0.202 292 N C -0.543 174.888 175.510 -0.132 0.000 1.119 292 N CA 0.179 53.158 53.050 -0.118 0.000 0.851 292 N CB 0.749 39.153 38.487 -0.139 0.000 0.990 292 N HN 0.141 nan 8.380 nan 0.000 0.497 293 I N 1.365 121.854 120.570 -0.136 0.000 2.382 293 I HA 0.283 4.400 4.170 -0.089 0.000 0.286 293 I C -0.882 175.169 176.117 -0.110 0.000 1.002 293 I CA -0.728 60.489 61.300 -0.138 0.000 1.135 293 I CB 1.332 39.209 38.000 -0.205 0.000 1.288 293 I HN -0.331 nan 8.210 nan 0.000 0.448 294 L N 6.723 127.908 121.223 -0.063 0.000 2.334 294 L HA 0.523 4.810 4.340 -0.089 0.000 0.276 294 L C -0.159 176.708 176.870 -0.004 0.000 1.014 294 L CA -0.375 54.447 54.840 -0.031 0.000 0.815 294 L CB 1.804 43.849 42.059 -0.023 0.000 1.268 294 L HN 0.423 nan 8.230 nan 0.000 0.428 295 L N 1.606 122.842 121.223 0.022 0.000 2.397 295 L HA 0.142 4.428 4.340 -0.089 0.000 0.271 295 L C 0.889 177.796 176.870 0.062 0.000 1.148 295 L CA -0.334 54.547 54.840 0.069 0.000 0.825 295 L CB 1.066 43.190 42.059 0.108 0.000 1.117 295 L HN 0.833 nan 8.230 nan 0.000 0.456 296 C N 1.313 120.660 119.300 0.079 0.000 2.489 296 C HA -0.030 4.376 4.460 -0.089 0.000 0.279 296 C C 1.294 176.313 174.990 0.048 0.000 1.266 296 C CA 0.749 59.804 59.018 0.062 0.000 1.707 296 C CB -1.296 26.487 27.740 0.070 0.000 2.059 296 C HN 0.923 nan 8.230 nan 0.000 0.481 297 N N 0.780 119.518 118.700 0.063 0.000 2.258 297 N HA 0.455 5.142 4.740 -0.089 0.000 0.299 297 N C -1.691 173.869 175.510 0.083 0.000 1.047 297 N CA -1.201 51.884 53.050 0.057 0.000 0.814 297 N CB 0.678 39.193 38.487 0.047 0.000 1.413 297 N HN 0.165 nan 8.380 nan 0.000 0.478 298 P HA -0.055 nan 4.420 nan 0.000 0.217 298 P C 1.163 178.516 177.300 0.088 0.000 1.150 298 P CA 1.866 65.046 63.100 0.134 0.000 0.832 298 P CB 0.012 31.815 31.700 0.172 0.000 0.787 299 K N 0.170 120.608 120.400 0.063 0.000 2.504 299 K HA 0.152 4.419 4.320 -0.089 0.000 0.199 299 K C 1.011 177.636 176.600 0.041 0.000 1.028 299 K CA 0.174 56.486 56.287 0.042 0.000 1.164 299 K CB -0.655 31.861 32.500 0.028 0.000 0.877 299 K HN 0.246 nan 8.250 nan 0.000 0.508 300 R N -1.865 118.672 120.500 0.062 0.000 2.781 300 R HA 0.301 4.587 4.340 -0.089 0.000 0.269 300 R C 0.838 177.198 176.300 0.101 0.000 1.025 300 R CA 0.166 56.301 56.100 0.060 0.000 0.914 300 R CB 1.750 32.082 30.300 0.054 0.000 1.236 300 R HN 0.207 nan 8.270 nan 0.000 0.465 301 S N -0.541 115.213 115.700 0.089 0.000 2.535 301 S HA 0.209 4.626 4.470 -0.089 0.000 0.214 301 S C 0.688 175.422 174.600 0.224 0.000 0.980 301 S CA -0.083 58.202 58.200 0.142 0.000 0.907 301 S CB 0.425 63.603 63.200 -0.037 0.000 0.790 301 S HN 0.646 nan 8.310 nan 0.000 0.510 302 A N 2.619 125.538 122.820 0.166 0.000 2.567 302 A HA 0.495 4.762 4.320 -0.089 0.000 0.240 302 A C 0.323 178.029 177.584 0.203 0.000 1.053 302 A CA -0.191 51.961 52.037 0.192 0.000 0.755 302 A CB -0.645 18.444 19.000 0.147 0.000 0.978 302 A HN 0.914 nan 8.150 nan 0.000 0.507 303 I N -0.950 119.752 120.570 0.220 0.000 2.828 303 I HA 0.784 4.901 4.170 -0.089 0.000 0.302 303 I C -0.579 175.662 176.117 0.206 0.000 1.101 303 I CA -1.081 60.307 61.300 0.147 0.000 1.031 303 I CB 2.371 40.395 38.000 0.041 0.000 1.231 303 I HN 0.503 nan 8.210 nan 0.000 0.427 304 K N 4.082 124.566 120.400 0.139 0.000 2.443 304 K HA 0.655 4.922 4.320 -0.089 0.000 0.251 304 K C -1.363 175.303 176.600 0.109 0.000 0.972 304 K CA -0.835 55.554 56.287 0.171 0.000 0.833 304 K CB 3.094 35.692 32.500 0.163 0.000 1.317 304 K HN 0.551 nan 8.250 nan 0.000 0.441 305 I N 2.413 123.085 120.570 0.170 0.000 2.359 305 I HA 0.273 4.390 4.170 -0.089 0.000 0.294 305 I C 0.190 176.458 176.117 0.251 0.000 0.987 305 I CA -0.895 60.491 61.300 0.144 0.000 1.225 305 I CB 1.526 39.636 38.000 0.183 0.000 1.366 305 I HN 0.346 nan 8.210 nan 0.000 0.466 306 V N 1.288 121.274 119.914 0.119 0.000 3.181 306 V HA 0.650 4.717 4.120 -0.089 0.000 0.314 306 V C -0.487 175.662 176.094 0.091 0.000 1.173 306 V CA -0.756 61.609 62.300 0.109 0.000 1.052 306 V CB 1.630 33.393 31.823 -0.101 0.000 1.123 306 V HN 0.853 nan 8.190 nan 0.000 0.454 307 D N -0.461 119.965 120.400 0.044 0.000 3.437 307 D HA -0.214 4.373 4.640 -0.089 0.000 0.243 307 D C -0.559 175.582 176.300 -0.265 0.000 1.104 307 D CA 0.848 54.801 54.000 -0.077 0.000 1.009 307 D CB -1.344 39.389 40.800 -0.111 0.000 0.937 307 D HN 0.658 nan 8.370 nan 0.000 0.417 308 F N 0.189 120.018 119.950 -0.202 0.000 2.660 308 F HA 0.358 4.832 4.527 -0.089 0.000 0.297 308 F C 2.262 177.905 175.800 -0.261 0.000 1.132 308 F CA 0.073 57.896 58.000 -0.294 0.000 1.372 308 F CB 0.707 39.638 39.000 -0.115 0.000 1.003 308 F HN 0.381 nan 8.300 nan 0.000 0.524 309 G N -0.762 107.880 108.800 -0.262 0.000 2.679 309 G HA2 -0.123 3.784 3.960 -0.089 0.000 0.212 309 G HA3 -0.123 3.784 3.960 -0.089 0.000 0.212 309 G C 1.250 176.015 174.900 -0.226 0.000 1.137 309 G CA 0.589 45.432 45.100 -0.428 0.000 0.787 309 G HN 0.320 nan 8.290 nan 0.000 0.534 310 S N 0.004 115.622 115.700 -0.136 0.000 2.629 310 S HA 0.280 4.697 4.470 -0.089 0.000 0.236 310 S C 0.824 175.463 174.600 0.064 0.000 1.010 310 S CA -0.466 57.765 58.200 0.052 0.000 0.981 310 S CB 0.776 64.000 63.200 0.041 0.000 0.919 310 S HN 0.200 nan 8.310 nan 0.000 0.514 311 S N 2.161 117.860 115.700 -0.003 0.000 2.600 311 S HA 0.528 4.944 4.470 -0.089 0.000 0.265 311 S C 0.448 175.122 174.600 0.122 0.000 1.325 311 S CA -0.575 57.655 58.200 0.049 0.000 1.002 311 S CB 0.534 63.789 63.200 0.091 0.000 0.921 311 S HN 0.717 nan 8.310 nan 0.000 0.554 312 C N 0.539 119.919 119.300 0.133 0.000 3.323 312 C HA 0.688 5.094 4.460 -0.089 0.000 0.324 312 C C -1.119 173.925 174.990 0.090 0.000 1.428 312 C CA -1.071 58.010 59.018 0.106 0.000 1.368 312 C CB 0.492 28.297 27.740 0.108 0.000 1.731 312 C HN 0.807 nan 8.230 nan 0.000 0.455 313 Q N 0.459 120.288 119.800 0.050 0.000 2.214 313 Q HA 0.552 4.838 4.340 -0.089 0.000 0.251 313 Q C -0.639 175.367 176.000 0.011 0.000 0.936 313 Q CA -0.780 55.040 55.803 0.028 0.000 0.894 313 Q CB 1.451 30.191 28.738 0.003 0.000 1.252 313 Q HN 0.655 nan 8.270 nan 0.000 0.448 314 L N 1.802 123.027 121.223 0.003 0.000 2.667 314 L HA 0.007 4.294 4.340 -0.089 0.000 0.278 314 L C 1.050 177.896 176.870 -0.041 0.000 1.217 314 L CA 2.308 57.133 54.840 -0.024 0.000 0.935 314 L CB -0.541 41.509 42.059 -0.015 0.000 1.193 314 L HN 0.921 nan 8.230 nan 0.000 0.493 315 G N 3.430 112.190 108.800 -0.068 0.000 2.143 315 G HA2 -0.302 3.605 3.960 -0.089 0.000 0.249 315 G HA3 -0.302 3.605 3.960 -0.089 0.000 0.249 315 G C 0.526 175.393 174.900 -0.055 0.000 0.981 315 G CA 0.509 45.570 45.100 -0.064 0.000 0.665 315 G HN 0.648 nan 8.290 nan 0.000 0.528 316 Q N -0.513 119.258 119.800 -0.049 0.000 2.158 316 Q HA 0.249 4.536 4.340 -0.089 0.000 0.306 316 Q C 0.589 176.559 176.000 -0.049 0.000 0.878 316 Q CA -0.504 55.272 55.803 -0.046 0.000 1.136 316 Q CB 0.730 29.450 28.738 -0.029 0.000 1.253 316 Q HN 0.502 nan 8.270 nan 0.000 0.441 317 R N 1.155 121.614 120.500 -0.069 0.000 2.442 317 R HA 0.174 4.460 4.340 -0.089 0.000 0.291 317 R C 1.137 177.387 176.300 -0.084 0.000 1.069 317 R CA 0.457 56.525 56.100 -0.054 0.000 1.022 317 R CB 0.444 30.643 30.300 -0.168 0.000 0.976 317 R HN 0.386 nan 8.270 nan 0.000 0.443 318 I N -1.978 118.516 120.570 -0.128 0.000 4.592 318 I HA 0.250 4.367 4.170 -0.089 0.000 0.329 318 I C -0.518 175.362 176.117 -0.394 0.000 1.309 318 I CA -0.367 60.739 61.300 -0.323 0.000 1.243 318 I CB 0.473 38.159 38.000 -0.523 0.000 1.241 318 I HN 0.285 nan 8.210 nan 0.000 0.434 319 Y N 1.803 122.167 120.300 0.107 0.000 2.509 319 Y HA 0.709 5.206 4.550 -0.089 0.000 0.341 319 Y C 0.260 176.241 175.900 0.136 0.000 1.038 319 Y CA -0.906 57.248 58.100 0.090 0.000 1.089 319 Y CB 1.133 39.633 38.460 0.066 0.000 1.241 319 Y HN -0.014 nan 8.280 nan 0.000 0.468 323 Q N 0.865 120.654 119.800 -0.018 0.000 3.236 323 Q HA -0.052 4.235 4.340 -0.089 0.000 0.025 323 Q C -0.833 175.201 176.000 0.057 0.000 1.711 323 Q CA 0.549 56.375 55.803 0.039 0.000 0.240 323 Q CB -0.536 28.226 28.738 0.040 0.000 0.585 323 Q HN 0.812 nan 8.270 nan 0.000 0.322 324 S N 1.006 116.774 115.700 0.114 0.000 2.562 324 S HA 0.058 4.475 4.470 -0.089 0.000 0.281 324 S C 1.217 175.880 174.600 0.106 0.000 1.333 324 S CA -0.143 58.120 58.200 0.104 0.000 1.052 324 S CB 1.179 64.484 63.200 0.176 0.000 0.884 324 S HN 0.541 nan 8.310 nan 0.000 0.506 325 R N 1.423 121.910 120.500 -0.022 0.000 2.094 325 R HA -0.145 4.142 4.340 -0.089 0.000 0.239 325 R C 1.334 177.704 176.300 0.115 0.000 1.137 325 R CA 1.795 57.902 56.100 0.013 0.000 0.943 325 R CB -0.332 29.956 30.300 -0.021 0.000 0.850 325 R HN 0.644 nan 8.270 nan 0.000 0.433 326 F N -0.571 119.276 119.950 -0.172 0.000 2.250 326 F HA -0.166 4.308 4.527 -0.089 0.000 0.301 326 F C 1.368 176.896 175.800 -0.453 0.000 1.077 326 F CA 0.875 58.619 58.000 -0.427 0.000 1.348 326 F CB -0.691 37.800 39.000 -0.849 0.000 1.040 326 F HN 0.121 nan 8.300 nan 0.000 0.509 327 Y N -0.995 119.516 120.300 0.351 0.000 2.507 327 Y HA 0.248 4.743 4.550 -0.090 0.000 0.254 327 Y C 1.119 177.223 175.900 0.340 0.000 1.171 327 Y CA -0.798 57.500 58.100 0.330 0.000 1.238 327 Y CB -0.318 38.262 38.460 0.200 0.000 1.148 327 Y HN -0.212 nan 8.280 nan 0.000 0.525 328 R N 2.069 122.735 120.500 0.277 0.000 2.389 328 R HA 0.242 4.529 4.340 -0.089 0.000 0.295 328 R C 0.364 176.586 176.300 -0.129 0.000 1.075 328 R CA 0.014 56.166 56.100 0.087 0.000 1.005 328 R CB 0.536 30.844 30.300 0.013 0.000 0.987 328 R HN 0.265 nan 8.270 nan 0.000 0.452 329 S N 4.293 119.766 115.700 -0.379 0.000 2.603 329 S HA 0.224 4.640 4.470 -0.089 0.000 0.268 329 S C -1.851 172.302 174.600 -0.745 0.000 1.317 329 S CA -1.286 56.302 58.200 -1.020 0.000 1.012 329 S CB 1.467 64.305 63.200 -0.605 0.000 0.926 329 S HN 0.490 nan 8.310 nan 0.000 0.539 330 P HA -0.187 nan 4.420 nan 0.000 0.216 330 P C 1.664 178.789 177.300 -0.291 0.000 1.153 330 P CA 1.509 64.316 63.100 -0.489 0.000 0.858 330 P CB -0.095 31.395 31.700 -0.349 0.000 0.789 331 E N -0.285 119.768 120.200 -0.245 0.000 2.150 331 E HA -0.097 4.200 4.350 -0.089 0.000 0.193 331 E C 1.863 178.421 176.600 -0.070 0.000 0.985 331 E CA 1.257 57.589 56.400 -0.112 0.000 0.814 331 E CB -1.323 28.353 29.700 -0.040 0.000 0.752 331 E HN 0.102 nan 8.360 nan 0.000 0.466 332 V N 1.736 121.567 119.914 -0.138 0.000 2.379 332 V HA -0.191 3.876 4.120 -0.089 0.000 0.245 332 V C 2.646 178.696 176.094 -0.074 0.000 1.044 332 V CA 1.213 63.438 62.300 -0.126 0.000 1.036 332 V CB -0.520 31.167 31.823 -0.227 0.000 0.664 332 V HN 0.153 nan 8.190 nan 0.000 0.453 333 L N -0.526 120.629 121.223 -0.114 0.000 2.079 333 L HA -0.175 4.112 4.340 -0.089 0.000 0.210 333 L C 2.122 179.049 176.870 0.096 0.000 1.081 333 L CA 1.528 56.339 54.840 -0.048 0.000 0.752 333 L CB -0.401 41.523 42.059 -0.225 0.000 0.896 333 L HN 0.301 nan 8.230 nan 0.000 0.433 334 L N -0.532 120.711 121.223 0.033 0.000 2.599 334 L HA 0.135 4.421 4.340 -0.089 0.000 0.230 334 L C 1.398 178.308 176.870 0.066 0.000 1.141 334 L CA 0.423 55.323 54.840 0.100 0.000 0.877 334 L CB -0.523 41.537 42.059 0.002 0.000 1.009 334 L HN 0.470 nan 8.230 nan 0.000 0.447 335 G N 0.386 109.219 108.800 0.056 0.000 2.160 335 G HA2 -0.306 3.600 3.960 -0.089 0.000 0.251 335 G HA3 -0.306 3.600 3.960 -0.089 0.000 0.251 335 G C 0.209 175.148 174.900 0.064 0.000 1.008 335 G CA 0.192 45.329 45.100 0.062 0.000 0.724 335 G HN 0.282 nan 8.290 nan 0.000 0.514 336 M N 0.537 120.174 119.600 0.062 0.000 2.368 336 M HA 0.432 4.859 4.480 -0.089 0.000 0.311 336 M C -1.833 174.536 176.300 0.116 0.000 1.168 336 M CA -2.033 53.301 55.300 0.056 0.000 1.044 336 M CB 0.706 33.317 32.600 0.019 0.000 1.506 336 M HN -0.066 nan 8.290 nan 0.000 0.475 337 P HA 0.096 nan 4.420 nan 0.000 0.269 337 P C -1.788 175.553 177.300 0.068 0.000 1.209 337 P CA 0.214 63.318 63.100 0.007 0.000 0.776 337 P CB 0.010 31.677 31.700 -0.056 0.000 0.876 338 Y N -0.230 120.076 120.300 0.010 0.000 2.633 338 Y HA 0.805 5.301 4.550 -0.090 0.000 0.339 338 Y C -0.243 175.674 175.900 0.028 0.000 1.045 338 Y CA -1.130 56.979 58.100 0.015 0.000 1.098 338 Y CB 1.222 39.691 38.460 0.016 0.000 1.296 338 Y HN 0.395 nan 8.280 nan 0.000 0.494 339 D N -0.024 120.495 120.400 0.198 0.000 3.076 339 D HA 0.190 4.776 4.640 -0.089 0.000 0.301 339 D C 0.086 176.505 176.300 0.198 0.000 1.260 339 D CA -0.661 53.414 54.000 0.124 0.000 1.027 339 D CB 0.301 41.136 40.800 0.060 0.000 1.370 339 D HN 0.449 nan 8.370 nan 0.000 0.602 340 L N 0.333 121.643 121.223 0.145 0.000 2.362 340 L HA 0.166 4.453 4.340 -0.089 0.000 0.219 340 L C 2.430 179.397 176.870 0.162 0.000 1.134 340 L CA 1.630 56.562 54.840 0.153 0.000 0.807 340 L CB -1.072 41.059 42.059 0.121 0.000 0.927 340 L HN 0.635 nan 8.230 nan 0.000 0.447 341 A N 0.473 123.388 122.820 0.158 0.000 1.978 341 A HA -0.226 4.041 4.320 -0.089 0.000 0.220 341 A C 2.245 179.947 177.584 0.196 0.000 1.170 341 A CA 1.862 54.001 52.037 0.168 0.000 0.636 341 A CB -0.940 18.152 19.000 0.153 0.000 0.810 341 A HN 0.587 nan 8.150 nan 0.000 0.448 342 I N -2.619 118.063 120.570 0.186 0.000 2.335 342 I HA -0.220 3.897 4.170 -0.089 0.000 0.251 342 I C 1.342 177.589 176.117 0.217 0.000 1.129 342 I CA 2.235 63.639 61.300 0.172 0.000 1.402 342 I CB -0.542 37.507 38.000 0.081 0.000 1.069 342 I HN 0.051 nan 8.210 nan 0.000 0.424 343 D N 1.089 121.601 120.400 0.187 0.000 2.144 343 D HA -0.163 4.424 4.640 -0.089 0.000 0.200 343 D C 2.050 178.445 176.300 0.158 0.000 0.978 343 D CA 1.482 55.577 54.000 0.158 0.000 0.833 343 D CB -0.141 40.741 40.800 0.137 0.000 0.961 343 D HN 0.420 nan 8.370 nan 0.000 0.470 344 M N -0.069 119.636 119.600 0.176 0.000 2.175 344 M HA -0.081 4.346 4.480 -0.089 0.000 0.264 344 M C 1.859 178.261 176.300 0.169 0.000 1.063 344 M CA 1.087 56.479 55.300 0.153 0.000 1.119 344 M CB -0.347 32.346 32.600 0.155 0.000 1.377 344 M HN 0.186 nan 8.290 nan 0.000 0.415 345 W N 0.546 121.885 121.300 0.066 0.000 2.333 345 W HA -0.209 4.399 4.660 -0.086 0.000 0.316 345 W C 1.892 178.471 176.519 0.100 0.000 1.215 345 W CA 2.131 59.516 57.345 0.067 0.000 1.278 345 W CB -1.070 28.427 29.460 0.061 0.000 1.154 345 W HN 0.274 nan 8.180 nan 0.000 0.486 346 S N 1.434 117.353 115.700 0.364 0.000 2.383 346 S HA -0.250 4.167 4.470 -0.089 0.000 0.229 346 S C 1.727 176.391 174.600 0.107 0.000 1.030 346 S CA 1.611 59.984 58.200 0.288 0.000 1.002 346 S CB -0.916 62.426 63.200 0.237 0.000 0.829 346 S HN 0.271 nan 8.310 nan 0.000 0.467 347 L N 2.253 123.508 121.223 0.054 0.000 2.017 347 L HA -0.002 4.285 4.340 -0.089 0.000 0.208 347 L C 2.336 179.192 176.870 -0.023 0.000 1.073 347 L CA 2.022 56.872 54.840 0.016 0.000 0.745 347 L CB -1.462 40.619 42.059 0.037 0.000 0.894 347 L HN 0.303 nan 8.230 nan 0.000 0.432 348 G N -0.947 107.789 108.800 -0.107 0.000 2.529 348 G HA2 -0.358 3.548 3.960 -0.089 0.000 0.219 348 G HA3 -0.358 3.548 3.960 -0.089 0.000 0.219 348 G C 1.588 176.359 174.900 -0.214 0.000 1.177 348 G CA 1.334 46.296 45.100 -0.231 0.000 0.773 348 G HN 0.566 nan 8.290 nan 0.000 0.573 349 C N 0.146 119.336 119.300 -0.183 0.000 2.440 349 C HA 0.112 4.519 4.460 -0.089 0.000 0.278 349 C C 2.850 177.891 174.990 0.086 0.000 1.295 349 C CA 0.414 59.389 59.018 -0.072 0.000 1.738 349 C CB -1.047 26.759 27.740 0.109 0.000 1.987 349 C HN 0.470 nan 8.230 nan 0.000 0.492 350 I N 0.622 121.268 120.570 0.127 0.000 2.315 350 I HA -0.185 3.932 4.170 -0.089 0.000 0.248 350 I C 2.400 178.589 176.117 0.121 0.000 1.117 350 I CA 1.441 62.812 61.300 0.119 0.000 1.404 350 I CB -0.311 37.688 38.000 -0.003 0.000 1.071 350 I HN 0.317 nan 8.210 nan 0.000 0.419 351 L N -0.362 120.926 121.223 0.108 0.000 2.027 351 L HA -0.168 4.119 4.340 -0.089 0.000 0.206 351 L C 2.594 179.625 176.870 0.269 0.000 1.074 351 L CA 0.950 55.914 54.840 0.207 0.000 0.745 351 L CB -0.613 41.570 42.059 0.207 0.000 0.898 351 L HN 0.041 nan 8.230 nan 0.000 0.433 352 V N 0.111 120.105 119.914 0.133 0.000 2.380 352 V HA -0.345 3.722 4.120 -0.089 0.000 0.251 352 V C 2.455 178.628 176.094 0.131 0.000 1.063 352 V CA 2.236 64.609 62.300 0.122 0.000 1.055 352 V CB -0.585 31.180 31.823 -0.097 0.000 0.657 352 V HN 0.536 nan 8.190 nan 0.000 0.455 353 E N -0.702 119.563 120.200 0.109 0.000 2.107 353 E HA -0.201 4.096 4.350 -0.089 0.000 0.191 353 E C 2.281 178.983 176.600 0.169 0.000 0.982 353 E CA 0.990 57.466 56.400 0.127 0.000 0.809 353 E CB -0.033 29.776 29.700 0.181 0.000 0.756 353 E HN 0.358 nan 8.360 nan 0.000 0.459 354 M N 0.135 119.855 119.600 0.200 0.000 2.117 354 M HA -0.128 4.298 4.480 -0.089 0.000 0.262 354 M C 2.175 178.614 176.300 0.231 0.000 1.065 354 M CA 1.620 57.051 55.300 0.218 0.000 1.114 354 M CB -1.199 31.564 32.600 0.270 0.000 1.361 354 M HN 0.253 nan 8.290 nan 0.000 0.408 355 H N 0.157 119.312 119.070 0.141 0.000 2.448 355 H HA -0.013 4.492 4.556 -0.085 0.000 0.292 355 H C 1.936 177.325 175.328 0.102 0.000 1.035 355 H CA 2.168 58.278 56.048 0.104 0.000 1.349 355 H CB 0.122 29.924 29.762 0.067 0.000 1.425 355 H HN 0.440 nan 8.280 nan 0.000 0.539 356 T N -4.081 110.469 114.554 -0.007 0.000 3.009 356 T HA 0.180 4.477 4.350 -0.089 0.000 0.258 356 T C 1.865 176.555 174.700 -0.017 0.000 1.063 356 T CA 0.821 62.874 62.100 -0.078 0.000 1.139 356 T CB -0.220 68.628 68.868 -0.033 0.000 0.890 356 T HN 0.505 nan 8.240 nan 0.000 0.471 357 G N 0.573 109.412 108.800 0.065 0.000 2.175 357 G HA2 -0.194 3.713 3.960 -0.089 0.000 0.244 357 G HA3 -0.194 3.713 3.960 -0.089 0.000 0.244 357 G C -0.185 174.820 174.900 0.175 0.000 0.982 357 G CA 0.196 45.391 45.100 0.157 0.000 0.641 357 G HN 0.827 nan 8.290 nan 0.000 0.527 358 E N 0.259 120.506 120.200 0.078 0.000 2.308 358 E HA 0.517 4.814 4.350 -0.089 0.000 0.275 358 E C -2.795 173.788 176.600 -0.029 0.000 0.890 358 E CA -2.357 54.045 56.400 0.002 0.000 0.754 358 E CB 2.462 32.127 29.700 -0.058 0.000 1.207 358 E HN 0.024 nan 8.360 nan 0.000 0.426 359 P HA -0.060 nan 4.420 nan 0.000 0.265 359 P C 0.342 177.463 177.300 -0.298 0.000 1.193 359 P CA -0.070 62.923 63.100 -0.177 0.000 0.765 359 P CB 0.554 32.001 31.700 -0.422 0.000 0.823 360 L N 3.719 124.719 121.223 -0.372 0.000 2.056 360 L HA 0.081 4.368 4.340 -0.089 0.000 0.207 360 L C 0.312 176.750 176.870 -0.720 0.000 1.078 360 L CA 1.933 56.397 54.840 -0.627 0.000 0.749 360 L CB -0.537 40.965 42.059 -0.928 0.000 0.901 360 L HN 0.178 nan 8.230 nan 0.000 0.433 361 F N -0.247 119.555 119.950 -0.246 0.000 2.564 361 F HA 0.346 4.818 4.527 -0.090 0.000 0.368 361 F C 0.622 176.143 175.800 -0.466 0.000 1.127 361 F CA -0.947 56.915 58.000 -0.230 0.000 1.170 361 F CB 0.292 39.242 39.000 -0.084 0.000 1.397 361 F HN -0.014 nan 8.300 nan 0.000 0.493 362 S N 0.365 115.805 115.700 -0.435 0.000 2.945 362 S HA 0.432 4.848 4.470 -0.089 0.000 0.227 362 S C 0.635 175.082 174.600 -0.254 0.000 1.353 362 S CA -0.563 57.032 58.200 -1.008 0.000 1.236 362 S CB -0.257 62.455 63.200 -0.813 0.000 1.069 362 S HN 0.619 nan 8.310 nan 0.000 0.509 363 G N 0.486 109.321 108.800 0.058 0.000 2.380 363 G HA2 0.460 4.367 3.960 -0.089 0.000 0.242 363 G HA3 0.460 4.367 3.960 -0.089 0.000 0.242 363 G C 0.910 175.977 174.900 0.278 0.000 1.298 363 G CA -0.316 44.891 45.100 0.178 0.000 0.878 363 G HN 0.728 nan 8.290 nan 0.000 0.542 364 A N 2.466 125.398 122.820 0.188 0.000 2.167 364 A HA 0.214 4.481 4.320 -0.089 0.000 0.214 364 A C 1.136 178.787 177.584 0.112 0.000 1.151 364 A CA 1.183 53.313 52.037 0.155 0.000 0.735 364 A CB -0.390 18.675 19.000 0.107 0.000 0.802 364 A HN 0.960 nan 8.150 nan 0.000 0.467 365 N N -3.106 115.661 118.700 0.112 0.000 3.116 365 N HA 0.118 4.805 4.740 -0.089 0.000 0.244 365 N C -0.110 175.458 175.510 0.096 0.000 1.485 365 N CA -0.296 52.806 53.050 0.087 0.000 0.884 365 N CB 0.064 38.593 38.487 0.071 0.000 1.415 365 N HN -0.055 nan 8.380 nan 0.000 0.524 366 E N -0.479 119.782 120.200 0.101 0.000 2.118 366 E HA -0.130 4.166 4.350 -0.089 0.000 0.195 366 E C 1.211 177.939 176.600 0.214 0.000 0.992 366 E CA 1.718 58.203 56.400 0.142 0.000 0.804 366 E CB -0.104 29.712 29.700 0.194 0.000 0.741 366 E HN 0.402 nan 8.360 nan 0.000 0.458 367 V N 1.362 121.420 119.914 0.239 0.000 2.358 367 V HA -0.238 3.828 4.120 -0.089 0.000 0.246 367 V C 2.055 178.186 176.094 0.061 0.000 1.047 367 V CA 2.052 64.499 62.300 0.245 0.000 1.035 367 V CB -0.447 31.459 31.823 0.139 0.000 0.658 367 V HN 0.217 nan 8.190 nan 0.000 0.452 368 D N -0.587 119.866 120.400 0.088 0.000 2.117 368 D HA -0.196 4.391 4.640 -0.089 0.000 0.198 368 D C 2.165 178.473 176.300 0.013 0.000 0.982 368 D CA 1.263 55.331 54.000 0.113 0.000 0.828 368 D CB -0.046 40.860 40.800 0.177 0.000 0.967 368 D HN 0.362 nan 8.370 nan 0.000 0.464 369 Q N -0.432 119.373 119.800 0.007 0.000 2.030 369 Q HA -0.151 4.136 4.340 -0.089 0.000 0.204 369 Q C 2.022 177.902 176.000 -0.201 0.000 0.986 369 Q CA 1.620 57.399 55.803 -0.040 0.000 0.843 369 Q CB -0.486 28.249 28.738 -0.005 0.000 0.904 369 Q HN 0.324 nan 8.270 nan 0.000 0.420 370 M N 0.163 119.561 119.600 -0.337 0.000 2.117 370 M HA -0.124 4.303 4.480 -0.089 0.000 0.262 370 M C 1.429 177.490 176.300 -0.399 0.000 1.065 370 M CA 1.708 56.695 55.300 -0.522 0.000 1.114 370 M CB -0.503 31.440 32.600 -1.095 0.000 1.361 370 M HN 0.232 nan 8.290 nan 0.000 0.408 371 N N 0.107 118.552 118.700 -0.426 0.000 2.120 371 N HA -0.163 4.524 4.740 -0.089 0.000 0.188 371 N C 1.670 176.927 175.510 -0.422 0.000 1.024 371 N CA 1.420 54.116 53.050 -0.590 0.000 0.852 371 N CB -0.209 37.530 38.487 -1.246 0.000 1.003 371 N HN 0.489 nan 8.380 nan 0.000 0.424 372 K N 0.804 121.062 120.400 -0.237 0.000 2.103 372 K HA -0.037 4.230 4.320 -0.089 0.000 0.207 372 K C 2.101 178.658 176.600 -0.072 0.000 1.048 372 K CA 0.832 57.114 56.287 -0.008 0.000 0.930 372 K CB -0.061 32.508 32.500 0.116 0.000 0.716 372 K HN 0.182 nan 8.250 nan 0.000 0.444 373 I N 0.392 120.738 120.570 -0.375 0.000 2.315 373 I HA -0.236 3.881 4.170 -0.089 0.000 0.248 373 I C 2.091 178.117 176.117 -0.151 0.000 1.117 373 I CA 0.875 61.793 61.300 -0.637 0.000 1.404 373 I CB -0.156 37.509 38.000 -0.559 0.000 1.071 373 I HN -0.061 nan 8.210 nan 0.000 0.419 374 V N 0.767 120.649 119.914 -0.053 0.000 2.515 374 V HA -0.235 3.832 4.120 -0.089 0.000 0.250 374 V C 2.281 178.418 176.094 0.072 0.000 1.058 374 V CA 1.625 63.967 62.300 0.070 0.000 1.064 374 V CB -0.597 31.260 31.823 0.058 0.000 0.675 374 V HN 0.427 nan 8.190 nan 0.000 0.461 375 E N -0.263 119.970 120.200 0.054 0.000 2.130 375 E HA -0.203 4.094 4.350 -0.089 0.000 0.196 375 E C 2.115 178.782 176.600 0.112 0.000 0.998 375 E CA 1.758 58.218 56.400 0.101 0.000 0.806 375 E CB -0.087 29.696 29.700 0.137 0.000 0.738 375 E HN 0.518 nan 8.360 nan 0.000 0.459 376 V N 0.146 120.144 119.914 0.140 0.000 2.575 376 V HA -0.063 4.003 4.120 -0.089 0.000 0.242 376 V C 1.843 177.993 176.094 0.094 0.000 1.045 376 V CA 0.956 63.340 62.300 0.141 0.000 1.065 376 V CB 0.011 31.992 31.823 0.263 0.000 0.717 376 V HN 0.210 nan 8.190 nan 0.000 0.467 377 L N -0.300 120.975 121.223 0.086 0.000 2.664 377 L HA 0.555 4.841 4.340 -0.089 0.000 0.233 377 L C 1.130 178.114 176.870 0.190 0.000 1.113 377 L CA 0.589 55.460 54.840 0.051 0.000 0.896 377 L CB 0.032 41.974 42.059 -0.195 0.000 1.163 377 L HN 0.522 nan 8.230 nan 0.000 0.497 378 G N 1.068 109.981 108.800 0.188 0.000 2.760 378 G HA2 -0.203 3.704 3.960 -0.089 0.000 0.246 378 G HA3 -0.203 3.704 3.960 -0.089 0.000 0.246 378 G C -0.305 174.706 174.900 0.185 0.000 1.359 378 G CA -0.888 44.315 45.100 0.172 0.000 0.861 378 G HN -0.084 nan 8.290 nan 0.000 0.541 379 I N 1.990 122.593 120.570 0.055 0.000 2.648 379 I HA 0.183 4.299 4.170 -0.089 0.000 0.284 379 I C -1.320 174.577 176.117 -0.367 0.000 1.153 379 I CA -1.133 60.094 61.300 -0.122 0.000 1.426 379 I CB 0.276 38.215 38.000 -0.102 0.000 1.381 379 I HN 0.269 nan 8.210 nan 0.000 0.571 380 P HA 0.196 nan 4.420 nan 0.000 0.271 380 P C -2.507 174.382 177.300 -0.685 0.000 1.233 380 P CA -0.930 61.452 63.100 -1.197 0.000 0.789 380 P CB -0.301 30.568 31.700 -1.384 0.000 0.951 381 P HA 0.066 nan 4.420 nan 0.000 0.271 381 P C 0.435 177.462 177.300 -0.455 0.000 1.218 381 P CA 0.033 62.916 63.100 -0.362 0.000 0.780 381 P CB 0.361 31.896 31.700 -0.275 0.000 0.901 382 A N 3.268 125.975 122.820 -0.188 0.000 1.873 382 A HA -0.272 3.995 4.320 -0.089 0.000 0.218 382 A C 2.021 179.545 177.584 -0.101 0.000 1.193 382 A CA 2.072 54.085 52.037 -0.040 0.000 0.629 382 A CB -1.974 17.131 19.000 0.175 0.000 0.826 382 A HN 0.817 nan 8.150 nan 0.000 0.447 383 H N -0.562 118.481 119.070 -0.045 0.000 2.390 383 H HA -0.131 4.371 4.556 -0.090 0.000 0.298 383 H C 2.001 177.276 175.328 -0.089 0.000 1.106 383 H CA 1.684 57.709 56.048 -0.038 0.000 1.297 383 H CB -0.796 28.951 29.762 -0.024 0.000 1.375 383 H HN 0.512 nan 8.280 nan 0.000 0.509 384 I N 0.982 121.170 120.570 -0.637 0.000 2.133 384 I HA -0.237 3.880 4.170 -0.089 0.000 0.238 384 I C 2.848 178.719 176.117 -0.409 0.000 1.074 384 I CA 0.942 61.961 61.300 -0.468 0.000 1.342 384 I CB -0.229 37.433 38.000 -0.564 0.000 1.053 384 I HN 0.136 nan 8.210 nan 0.000 0.404 385 L N 0.305 121.149 121.223 -0.631 0.000 2.131 385 L HA -0.227 4.060 4.340 -0.089 0.000 0.210 385 L C 2.058 178.604 176.870 -0.540 0.000 1.092 385 L CA 1.087 55.407 54.840 -0.867 0.000 0.759 385 L CB -0.815 40.154 42.059 -1.817 0.000 0.903 385 L HN 0.247 nan 8.230 nan 0.000 0.435 386 D N -0.212 120.064 120.400 -0.206 0.000 2.190 386 D HA -0.177 4.410 4.640 -0.089 0.000 0.200 386 D C 2.132 178.456 176.300 0.040 0.000 0.992 386 D CA 1.073 55.139 54.000 0.109 0.000 0.854 386 D CB -0.022 40.873 40.800 0.158 0.000 0.936 386 D HN 0.301 nan 8.370 nan 0.000 0.462 387 Q N -0.608 119.169 119.800 -0.039 0.000 2.319 387 Q HA 0.290 4.577 4.340 -0.089 0.000 0.202 387 Q C 0.028 176.004 176.000 -0.040 0.000 0.896 387 Q CA -0.033 55.758 55.803 -0.020 0.000 0.942 387 Q CB 0.663 29.394 28.738 -0.012 0.000 1.083 387 Q HN 0.113 nan 8.270 nan 0.000 0.510 388 A N 2.197 124.963 122.820 -0.090 0.000 2.302 388 A HA 0.410 4.677 4.320 -0.089 0.000 0.295 388 A C -1.560 176.012 177.584 -0.020 0.000 1.235 388 A CA -1.180 50.814 52.037 -0.071 0.000 0.876 388 A CB 0.501 19.423 19.000 -0.129 0.000 1.133 388 A HN -0.059 nan 8.150 nan 0.000 0.533 389 P HA -0.152 nan 4.420 nan 0.000 0.216 389 P C 0.669 177.979 177.300 0.018 0.000 1.153 389 P CA 1.490 64.601 63.100 0.018 0.000 0.858 389 P CB 0.189 31.900 31.700 0.019 0.000 0.789 390 K N -1.150 119.265 120.400 0.025 0.000 2.446 390 K HA 0.314 4.580 4.320 -0.089 0.000 0.203 390 K C 1.654 178.276 176.600 0.037 0.000 1.027 390 K CA 0.029 56.319 56.287 0.005 0.000 1.166 390 K CB -0.035 32.477 32.500 0.021 0.000 0.869 390 K HN -0.021 nan 8.250 nan 0.000 0.504 391 A N 1.712 124.573 122.820 0.068 0.000 1.892 391 A HA -0.262 4.005 4.320 -0.089 0.000 0.218 391 A C 2.385 180.099 177.584 0.217 0.000 1.188 391 A CA 2.242 54.354 52.037 0.126 0.000 0.631 391 A CB -0.714 18.182 19.000 -0.173 0.000 0.822 391 A HN 0.443 nan 8.150 nan 0.000 0.447 392 R N 0.291 120.881 120.500 0.150 0.000 2.339 392 R HA 0.105 4.392 4.340 -0.089 0.000 0.199 392 R C 1.822 178.067 176.300 -0.092 0.000 1.018 392 R CA 1.580 57.751 56.100 0.119 0.000 1.036 392 R CB -1.147 29.222 30.300 0.115 0.000 0.899 392 R HN 0.743 nan 8.270 nan 0.000 0.473 393 K N -0.989 119.222 120.400 -0.316 0.000 2.228 393 K HA 0.047 4.313 4.320 -0.089 0.000 0.202 393 K C 0.376 176.467 176.600 -0.847 0.000 1.051 393 K CA 1.438 57.318 56.287 -0.679 0.000 0.960 393 K CB 0.077 31.942 32.500 -1.058 0.000 0.743 393 K HN 0.490 nan 8.250 nan 0.000 0.458 394 F N -1.625 118.177 119.950 -0.247 0.000 2.819 394 F HA 0.323 4.798 4.527 -0.087 0.000 0.325 394 F C 0.155 175.529 175.800 -0.710 0.000 1.041 394 F CA -0.800 56.849 58.000 -0.586 0.000 1.184 394 F CB 0.481 38.869 39.000 -1.020 0.000 1.019 394 F HN -0.223 nan 8.300 nan 0.000 0.590 395 F N 0.375 120.449 119.950 0.207 0.000 2.664 395 F HA 0.749 5.223 4.527 -0.089 0.000 0.329 395 F C 0.178 176.158 175.800 0.299 0.000 1.090 395 F CA -1.275 56.875 58.000 0.250 0.000 0.978 395 F CB 0.717 39.884 39.000 0.277 0.000 1.378 395 F HN -0.260 nan 8.300 nan 0.000 0.495 396 E N -0.573 119.937 120.200 0.516 0.000 2.314 396 E HA 0.706 5.003 4.350 -0.089 0.000 0.272 396 E C -1.297 175.279 176.600 -0.039 0.000 0.884 396 E CA -0.969 55.566 56.400 0.224 0.000 0.753 396 E CB 1.332 31.089 29.700 0.096 0.000 1.213 396 E HN 0.830 nan 8.360 nan 0.000 0.432 397 K N 2.146 122.239 120.400 -0.513 0.000 2.253 397 K HA 0.688 4.954 4.320 -0.089 0.000 0.277 397 K C -0.011 176.298 176.600 -0.486 0.000 1.053 397 K CA -0.501 55.175 56.287 -1.019 0.000 0.892 397 K CB 0.078 31.760 32.500 -1.364 0.000 1.102 397 K HN 0.584 nan 8.250 nan 0.000 0.469 398 L N 3.609 124.615 121.223 -0.361 0.000 2.453 398 L HA 0.237 4.523 4.340 -0.089 0.000 0.261 398 L C -0.821 175.938 176.870 -0.187 0.000 1.179 398 L CA -1.901 52.820 54.840 -0.198 0.000 0.813 398 L CB 1.428 43.416 42.059 -0.119 0.000 1.110 398 L HN 0.566 nan 8.230 nan 0.000 0.466 399 P HA -0.245 nan 4.420 nan 0.000 0.218 399 P C 0.607 177.849 177.300 -0.096 0.000 1.154 399 P CA 1.736 64.776 63.100 -0.100 0.000 0.872 399 P CB -0.232 31.427 31.700 -0.067 0.000 0.790 400 D N -2.512 117.836 120.400 -0.087 0.000 2.378 400 D HA 0.142 4.728 4.640 -0.089 0.000 0.227 400 D C 1.363 177.612 176.300 -0.085 0.000 1.012 400 D CA 0.765 54.723 54.000 -0.070 0.000 0.905 400 D CB -0.786 39.984 40.800 -0.049 0.000 0.895 400 D HN 0.308 nan 8.370 nan 0.000 0.532 401 G N -0.155 108.560 108.800 -0.141 0.000 2.195 401 G HA2 -0.284 3.623 3.960 -0.089 0.000 0.246 401 G HA3 -0.284 3.623 3.960 -0.089 0.000 0.246 401 G C 0.532 175.306 174.900 -0.210 0.000 0.984 401 G CA 0.367 45.365 45.100 -0.169 0.000 0.633 401 G HN 0.784 nan 8.290 nan 0.000 0.525 402 T N -1.900 112.551 114.554 -0.172 0.000 2.913 402 T HA 0.572 4.869 4.350 -0.089 0.000 0.287 402 T C -0.111 174.473 174.700 -0.192 0.000 1.008 402 T CA -0.453 61.591 62.100 -0.094 0.000 1.067 402 T CB 1.581 70.436 68.868 -0.021 0.000 0.996 402 T HN 0.376 nan 8.240 nan 0.000 0.513 403 W N 1.611 122.867 121.300 -0.072 0.000 2.520 403 W HA 0.623 5.230 4.660 -0.088 0.000 0.323 403 W C 0.178 176.673 176.519 -0.039 0.000 1.062 403 W CA -0.474 56.824 57.345 -0.078 0.000 1.215 403 W CB 1.313 30.650 29.460 -0.204 0.000 1.340 403 W HN 0.623 nan 8.180 nan 0.000 0.516 404 N N 0.977 119.839 118.700 0.269 0.000 2.577 404 N HA 0.514 5.201 4.740 -0.089 0.000 0.285 404 N C -0.909 174.852 175.510 0.417 0.000 1.309 404 N CA -0.964 52.237 53.050 0.252 0.000 0.798 404 N CB 1.137 39.712 38.487 0.146 0.000 1.463 404 N HN 0.204 nan 8.380 nan 0.000 0.518 405 L N 0.997 122.429 121.223 0.349 0.000 2.483 405 L HA 0.095 4.381 4.340 -0.089 0.000 0.275 405 L C 1.071 178.040 176.870 0.164 0.000 1.220 405 L CA 0.272 55.267 54.840 0.258 0.000 0.833 405 L CB 0.308 42.438 42.059 0.119 0.000 1.102 405 L HN 0.290 nan 8.230 nan 0.000 0.490 406 K N 1.454 121.905 120.400 0.086 0.000 2.397 406 K HA 0.140 4.407 4.320 -0.089 0.000 0.265 406 K C 0.215 176.847 176.600 0.053 0.000 0.982 406 K CA 0.037 56.363 56.287 0.064 0.000 0.931 406 K CB 0.330 32.838 32.500 0.014 0.000 0.943 406 K HN 0.560 nan 8.250 nan 0.000 0.501 407 K N 0.903 121.329 120.400 0.044 0.000 2.219 407 K HA 0.214 4.481 4.320 -0.089 0.000 0.258 407 K C 0.320 176.940 176.600 0.034 0.000 1.008 407 K CA 0.065 56.375 56.287 0.038 0.000 0.928 407 K CB 0.555 33.072 32.500 0.028 0.000 0.983 407 K HN 0.805 nan 8.250 nan 0.000 0.484 408 T N -1.770 112.805 114.554 0.037 0.000 2.778 408 T HA 0.593 4.889 4.350 -0.089 0.000 0.293 408 T C -0.571 174.146 174.700 0.027 0.000 1.144 408 T CA -0.989 61.132 62.100 0.035 0.000 1.010 408 T CB 0.812 69.712 68.868 0.053 0.000 1.325 408 T HN 0.497 nan 8.240 nan 0.000 0.515 409 K N 1.235 121.649 120.400 0.023 0.000 2.440 409 K HA 0.392 4.658 4.320 -0.089 0.000 0.270 409 K C -0.185 176.426 176.600 0.018 0.000 0.980 409 K CA 0.029 56.325 56.287 0.016 0.000 0.953 409 K CB -0.030 32.477 32.500 0.012 0.000 0.925 409 K HN 0.532 nan 8.250 nan 0.000 0.497 413 R N 1.919 122.411 120.500 -0.013 0.000 2.514 413 R HA 0.446 4.733 4.340 -0.089 0.000 0.296 413 R C -0.820 175.436 176.300 -0.073 0.000 1.012 413 R CA -0.311 55.779 56.100 -0.015 0.000 0.897 413 R CB 1.222 31.516 30.300 -0.009 0.000 1.184 413 R HN 0.890 nan 8.270 nan 0.000 0.440 414 E N 2.815 122.942 120.200 -0.122 0.000 2.502 414 E HA 0.094 4.391 4.350 -0.089 0.000 0.206 414 E C -0.579 175.712 176.600 -0.516 0.000 0.821 414 E CA 0.149 56.323 56.400 -0.377 0.000 1.354 414 E CB 0.722 30.073 29.700 -0.582 0.000 1.336 414 E HN 0.417 nan 8.360 nan 0.000 0.675 415 Y N 1.813 122.123 120.300 0.017 0.000 2.509 415 Y HA 0.340 4.837 4.550 -0.089 0.000 0.341 415 Y C 0.436 176.351 175.900 0.024 0.000 1.038 415 Y CA -1.056 57.056 58.100 0.021 0.000 1.089 415 Y CB 1.024 39.500 38.460 0.025 0.000 1.241 415 Y HN -0.343 nan 8.280 nan 0.000 0.468 416 K N 2.861 123.373 120.400 0.188 0.000 2.414 416 K HA 0.153 4.420 4.320 -0.089 0.000 0.272 416 K C -2.442 174.236 176.600 0.129 0.000 0.993 416 K CA -1.432 54.927 56.287 0.121 0.000 0.964 416 K CB -0.112 32.445 32.500 0.095 0.000 0.925 416 K HN 0.302 nan 8.250 nan 0.000 0.487 417 P HA 0.027 nan 4.420 nan 0.000 0.269 417 P C -2.506 174.845 177.300 0.085 0.000 1.217 417 P CA -1.016 62.136 63.100 0.086 0.000 0.783 417 P CB -0.269 31.470 31.700 0.064 0.000 0.898 418 P HA 0.075 nan 4.420 nan 0.000 0.267 418 P C 0.932 178.279 177.300 0.077 0.000 1.205 418 P CA 1.293 64.443 63.100 0.084 0.000 0.765 418 P CB -0.021 31.731 31.700 0.087 0.000 0.828 419 G N 2.680 111.529 108.800 0.083 0.000 2.179 419 G HA2 -0.297 3.610 3.960 -0.089 0.000 0.260 419 G HA3 -0.297 3.610 3.960 -0.089 0.000 0.260 419 G C 0.839 175.774 174.900 0.058 0.000 0.977 419 G CA 0.671 45.815 45.100 0.072 0.000 0.641 419 G HN 0.616 nan 8.290 nan 0.000 0.533 420 T N -2.534 112.056 114.554 0.059 0.000 3.107 420 T HA 0.379 4.676 4.350 -0.089 0.000 0.249 420 T C 0.950 175.678 174.700 0.047 0.000 1.096 420 T CA 0.668 62.795 62.100 0.046 0.000 1.012 420 T CB 0.302 69.197 68.868 0.044 0.000 0.977 420 T HN 0.489 nan 8.240 nan 0.000 0.527 421 R N 1.941 122.477 120.500 0.059 0.000 2.522 421 R HA 0.265 4.551 4.340 -0.089 0.000 0.290 421 R C -0.612 175.716 176.300 0.047 0.000 1.216 421 R CA -0.607 55.525 56.100 0.054 0.000 1.250 421 R CB 0.151 30.494 30.300 0.070 0.000 1.143 421 R HN 0.012 nan 8.270 nan 0.000 0.553 422 K N 3.561 123.984 120.400 0.039 0.000 2.249 422 K HA 0.023 4.289 4.320 -0.089 0.000 0.280 422 K C 1.028 177.650 176.600 0.036 0.000 1.033 422 K CA -0.370 55.943 56.287 0.042 0.000 0.946 422 K CB 1.367 33.897 32.500 0.050 0.000 1.005 422 K HN 0.390 nan 8.250 nan 0.000 0.469 423 L N 2.935 124.169 121.223 0.018 0.000 2.079 423 L HA -0.213 4.074 4.340 -0.089 0.000 0.210 423 L C 2.186 179.061 176.870 0.009 0.000 1.081 423 L CA 1.950 56.778 54.840 -0.020 0.000 0.752 423 L CB -0.879 41.141 42.059 -0.065 0.000 0.896 423 L HN 0.785 nan 8.230 nan 0.000 0.433 424 H N -0.506 118.538 119.070 -0.043 0.000 2.357 424 H HA -0.212 4.288 4.556 -0.093 0.000 0.296 424 H C 2.041 177.338 175.328 -0.051 0.000 1.108 424 H CA 2.596 58.622 56.048 -0.037 0.000 1.273 424 H CB 0.011 29.757 29.762 -0.026 0.000 1.367 424 H HN 0.564 nan 8.280 nan 0.000 0.498 425 N N -0.232 118.519 118.700 0.086 0.000 2.409 425 N HA 0.090 4.777 4.740 -0.089 0.000 0.174 425 N C 2.025 177.515 175.510 -0.033 0.000 1.037 425 N CA 0.691 53.756 53.050 0.025 0.000 0.898 425 N CB -0.308 38.211 38.487 0.053 0.000 1.010 425 N HN 0.363 nan 8.380 nan 0.000 0.445 426 I N 0.322 120.872 120.570 -0.033 0.000 2.226 426 I HA -0.126 3.991 4.170 -0.089 0.000 0.245 426 I C 1.925 178.009 176.117 -0.055 0.000 1.100 426 I CA 1.025 62.294 61.300 -0.051 0.000 1.374 426 I CB 0.006 37.967 38.000 -0.064 0.000 1.057 426 I HN 0.272 nan 8.210 nan 0.000 0.413 427 L N 0.327 121.517 121.223 -0.054 0.000 2.418 427 L HA 0.123 4.409 4.340 -0.089 0.000 0.218 427 L C 1.385 178.122 176.870 -0.222 0.000 1.125 427 L CA 0.508 55.333 54.840 -0.025 0.000 0.835 427 L CB -0.586 41.514 42.059 0.069 0.000 0.953 427 L HN 0.484 nan 8.230 nan 0.000 0.454 428 G N 0.154 108.804 108.800 -0.250 0.000 2.272 428 G HA2 -0.240 3.667 3.960 -0.089 0.000 0.280 428 G HA3 -0.240 3.667 3.960 -0.089 0.000 0.280 428 G C 0.727 175.307 174.900 -0.533 0.000 1.067 428 G CA 0.312 45.226 45.100 -0.310 0.000 0.902 428 G HN 0.107 nan 8.290 nan 0.000 0.500 429 V N -0.319 119.248 119.914 -0.579 0.000 2.282 429 V HA -0.202 3.865 4.120 -0.089 0.000 0.249 429 V C 2.332 178.204 176.094 -0.371 0.000 1.057 429 V CA 2.755 64.683 62.300 -0.620 0.000 1.032 429 V CB -0.317 31.087 31.823 -0.698 0.000 0.645 429 V HN 0.687 nan 8.190 nan 0.000 0.447 430 E N -0.519 119.527 120.200 -0.255 0.000 2.476 430 E HA 0.033 4.329 4.350 -0.089 0.000 0.199 430 E C 1.264 177.824 176.600 -0.068 0.000 1.021 430 E CA 0.752 57.103 56.400 -0.083 0.000 0.907 430 E CB 0.285 30.004 29.700 0.031 0.000 0.974 430 E HN 0.747 nan 8.360 nan 0.000 0.489 431 T N -2.448 112.036 114.554 -0.116 0.000 3.293 431 T HA 0.409 4.706 4.350 -0.089 0.000 0.276 431 T C 1.089 175.740 174.700 -0.082 0.000 1.003 431 T CA 0.048 62.102 62.100 -0.076 0.000 0.916 431 T CB 0.572 69.401 68.868 -0.064 0.000 1.134 431 T HN 0.150 nan 8.240 nan 0.000 0.530 432 G N 0.106 108.857 108.800 -0.081 0.000 2.136 432 G HA2 0.282 4.189 3.960 -0.089 0.000 0.242 432 G HA3 0.282 4.189 3.960 -0.089 0.000 0.242 432 G C 0.814 175.677 174.900 -0.063 0.000 0.989 432 G CA -0.018 45.056 45.100 -0.044 0.000 0.682 432 G HN 1.980 nan 8.290 nan 0.000 0.522 433 G N -1.248 107.446 108.800 -0.178 0.000 2.728 433 G HA2 0.200 4.107 3.960 -0.089 0.000 0.294 433 G HA3 0.200 4.107 3.960 -0.089 0.000 0.294 433 G C -2.203 172.611 174.900 -0.142 0.000 1.342 433 G CA -0.067 44.927 45.100 -0.176 0.000 0.866 433 G HN 0.898 nan 8.290 nan 0.000 0.534 434 P HA 0.347 nan 4.420 nan 0.000 0.261 434 P C 1.018 178.256 177.300 -0.104 0.000 1.203 434 P CA 2.044 65.069 63.100 -0.124 0.000 0.767 434 P CB 0.423 32.014 31.700 -0.181 0.000 0.785 435 G N 3.643 112.394 108.800 -0.082 0.000 2.187 435 G HA2 -0.212 3.695 3.960 -0.089 0.000 0.261 435 G HA3 -0.212 3.695 3.960 -0.089 0.000 0.261 435 G C 0.984 175.848 174.900 -0.060 0.000 1.000 435 G CA 0.597 45.659 45.100 -0.063 0.000 0.718 435 G HN 0.985 nan 8.290 nan 0.000 0.519 436 G N -0.876 107.883 108.800 -0.069 0.000 2.180 436 G HA2 -0.388 3.519 3.960 -0.089 0.000 0.263 436 G HA3 -0.388 3.519 3.960 -0.089 0.000 0.263 436 G C 0.929 175.795 174.900 -0.057 0.000 0.989 436 G CA 1.289 46.353 45.100 -0.060 0.000 0.692 436 G HN 1.034 nan 8.290 nan 0.000 0.526 437 R N -0.405 120.055 120.500 -0.067 0.000 2.340 437 R HA 0.179 4.466 4.340 -0.089 0.000 0.215 437 R C 1.211 177.455 176.300 -0.094 0.000 1.017 437 R CA 0.163 56.221 56.100 -0.070 0.000 1.111 437 R CB 0.062 30.320 30.300 -0.070 0.000 1.049 437 R HN 0.239 nan 8.270 nan 0.000 0.490 443 G N 3.950 112.740 108.800 -0.016 0.000 2.198 443 G HA2 -0.216 3.691 3.960 -0.089 0.000 0.260 443 G HA3 -0.216 3.691 3.960 -0.089 0.000 0.260 443 G C -0.145 174.468 174.900 -0.479 0.000 1.025 443 G CA 0.902 45.865 45.100 -0.228 0.000 0.769 443 G HN 1.095 nan 8.290 nan 0.000 0.507 444 H N -0.000 119.025 119.070 -0.074 0.000 2.674 444 H HA 0.403 4.907 4.556 -0.086 0.000 0.235 444 H C 0.965 176.340 175.328 0.078 0.000 1.330 444 H CA 0.180 56.186 56.048 -0.069 0.000 1.052 444 H CB 0.190 29.998 29.762 0.076 0.000 1.954 444 H HN 0.466 nan 8.280 nan 0.000 0.566 445 T N -2.828 111.762 114.554 0.059 0.000 2.849 445 T HA 0.131 4.428 4.350 -0.089 0.000 0.284 445 T C 1.662 176.487 174.700 0.208 0.000 1.004 445 T CA -0.613 61.557 62.100 0.117 0.000 1.021 445 T CB 1.273 70.167 68.868 0.043 0.000 1.013 445 T HN 0.042 nan 8.240 nan 0.000 0.527 446 V N 1.799 121.826 119.914 0.188 0.000 2.343 446 V HA -0.114 3.953 4.120 -0.089 0.000 0.247 446 V C 3.126 179.310 176.094 0.151 0.000 1.051 446 V CA 2.188 64.600 62.300 0.186 0.000 1.036 446 V CB -1.712 30.175 31.823 0.107 0.000 0.654 446 V HN 1.086 nan 8.190 nan 0.000 0.451 447 A N 0.096 122.974 122.820 0.096 0.000 1.917 447 A HA -0.289 3.977 4.320 -0.089 0.000 0.219 447 A C 2.004 179.630 177.584 0.071 0.000 1.182 447 A CA 2.210 54.289 52.037 0.071 0.000 0.633 447 A CB -0.666 18.358 19.000 0.040 0.000 0.819 447 A HN 0.553 nan 8.150 nan 0.000 0.448 448 D N -1.204 119.216 120.400 0.033 0.000 2.087 448 D HA -0.168 4.419 4.640 -0.089 0.000 0.192 448 D C 1.780 178.099 176.300 0.031 0.000 0.993 448 D CA 1.618 55.605 54.000 -0.022 0.000 0.828 448 D CB -0.591 40.082 40.800 -0.211 0.000 0.968 448 D HN 0.574 nan 8.370 nan 0.000 0.448 449 Y N 1.010 121.340 120.300 0.049 0.000 2.165 449 Y HA -0.113 4.383 4.550 -0.091 0.000 0.286 449 Y C 2.569 178.502 175.900 0.055 0.000 1.155 449 Y CA 0.662 58.797 58.100 0.059 0.000 1.164 449 Y CB -0.572 37.901 38.460 0.021 0.000 0.978 449 Y HN -0.043 nan 8.280 nan 0.000 0.513 450 L N -0.572 120.765 121.223 0.191 0.000 2.079 450 L HA -0.325 3.961 4.340 -0.089 0.000 0.210 450 L C 2.439 179.371 176.870 0.104 0.000 1.081 450 L CA 1.692 56.606 54.840 0.124 0.000 0.752 450 L CB -0.541 41.584 42.059 0.111 0.000 0.896 450 L HN 0.061 nan 8.230 nan 0.000 0.433 451 K N -0.723 119.754 120.400 0.129 0.000 2.025 451 K HA -0.173 4.094 4.320 -0.089 0.000 0.207 451 K C 1.775 178.412 176.600 0.063 0.000 1.049 451 K CA 1.284 57.679 56.287 0.181 0.000 0.933 451 K CB -1.013 31.626 32.500 0.231 0.000 0.714 451 K HN 0.268 nan 8.250 nan 0.000 0.438 452 F N 2.214 121.983 119.950 -0.302 0.000 2.065 452 F HA -0.178 4.289 4.527 -0.099 0.000 0.298 452 F C 2.371 177.910 175.800 -0.436 0.000 1.112 452 F CA 1.866 59.400 58.000 -0.777 0.000 1.212 452 F CB -0.482 38.069 39.000 -0.749 0.000 0.975 452 F HN 0.029 nan 8.300 nan 0.000 0.476 453 K N 0.025 120.260 120.400 -0.275 0.000 2.044 453 K HA -0.305 3.962 4.320 -0.089 0.000 0.210 453 K C 1.982 178.424 176.600 -0.263 0.000 1.049 453 K CA 2.242 58.360 56.287 -0.281 0.000 0.927 453 K CB -0.644 31.816 32.500 -0.067 0.000 0.713 453 K HN 0.441 nan 8.250 nan 0.000 0.443 454 D N 0.001 120.315 120.400 -0.144 0.000 2.117 454 D HA -0.183 4.404 4.640 -0.089 0.000 0.197 454 D C 1.958 178.139 176.300 -0.197 0.000 0.987 454 D CA 0.866 54.828 54.000 -0.065 0.000 0.829 454 D CB 0.008 40.875 40.800 0.112 0.000 0.961 454 D HN 0.180 nan 8.370 nan 0.000 0.460 455 L N 0.411 121.362 121.223 -0.453 0.000 2.017 455 L HA -0.089 4.197 4.340 -0.089 0.000 0.208 455 L C 1.960 178.546 176.870 -0.473 0.000 1.073 455 L CA 1.480 55.900 54.840 -0.700 0.000 0.745 455 L CB -0.741 40.774 42.059 -0.908 0.000 0.894 455 L HN 0.156 nan 8.230 nan 0.000 0.432 456 I N -0.376 119.854 120.570 -0.567 0.000 2.208 456 I HA -0.307 3.809 4.170 -0.089 0.000 0.245 456 I C 2.617 178.533 176.117 -0.335 0.000 1.097 456 I CA 1.471 62.476 61.300 -0.493 0.000 1.363 456 I CB -1.286 36.335 38.000 -0.633 0.000 1.051 456 I HN 0.311 nan 8.210 nan 0.000 0.413 457 L N -0.024 121.034 121.223 -0.275 0.000 2.083 457 L HA -0.186 4.100 4.340 -0.089 0.000 0.209 457 L C 2.762 179.555 176.870 -0.129 0.000 1.083 457 L CA 1.258 55.990 54.840 -0.180 0.000 0.752 457 L CB -0.529 41.457 42.059 -0.122 0.000 0.899 457 L HN 0.181 nan 8.230 nan 0.000 0.433 458 R N -0.568 119.860 120.500 -0.119 0.000 2.092 458 R HA -0.086 4.201 4.340 -0.089 0.000 0.231 458 R C 2.288 178.562 176.300 -0.043 0.000 1.119 458 R CA 1.219 57.285 56.100 -0.056 0.000 0.970 458 R CB -0.271 30.009 30.300 -0.034 0.000 0.864 458 R HN 0.359 nan 8.270 nan 0.000 0.440 459 M N 0.320 119.860 119.600 -0.100 0.000 2.229 459 M HA -0.101 4.326 4.480 -0.089 0.000 0.264 459 M C 1.510 177.755 176.300 -0.091 0.000 1.063 459 M CA 1.376 56.631 55.300 -0.075 0.000 1.114 459 M CB 0.079 32.599 32.600 -0.134 0.000 1.387 459 M HN 0.117 nan 8.290 nan 0.000 0.420 460 L N -0.442 120.661 121.223 -0.201 0.000 2.653 460 L HA 0.108 4.394 4.340 -0.089 0.000 0.231 460 L C 0.277 177.136 176.870 -0.019 0.000 1.153 460 L CA -0.536 54.113 54.840 -0.318 0.000 0.933 460 L CB -0.502 41.234 42.059 -0.538 0.000 1.175 460 L HN 0.094 nan 8.230 nan 0.000 0.473 461 D N -0.143 120.283 120.400 0.043 0.000 2.648 461 D HA -0.183 4.404 4.640 -0.089 0.000 0.229 461 D C 0.882 177.304 176.300 0.203 0.000 1.119 461 D CA 0.637 54.694 54.000 0.094 0.000 0.850 461 D CB 0.651 41.513 40.800 0.103 0.000 1.169 461 D HN 0.036 nan 8.370 nan 0.000 0.489 462 Y N 1.280 121.681 120.300 0.168 0.000 2.181 462 Y HA -0.134 4.364 4.550 -0.087 0.000 0.288 462 Y C 1.189 177.097 175.900 0.013 0.000 1.146 462 Y CA 0.989 59.124 58.100 0.059 0.000 1.164 462 Y CB -0.271 38.167 38.460 -0.038 0.000 0.982 462 Y HN 0.387 nan 8.280 nan 0.000 0.515 463 D N 0.892 121.423 120.400 0.219 0.000 2.338 463 D HA 0.052 4.639 4.640 -0.089 0.000 0.255 463 D C -1.832 174.551 176.300 0.138 0.000 1.237 463 D CA -2.267 51.830 54.000 0.162 0.000 0.883 463 D CB 1.102 42.020 40.800 0.196 0.000 1.087 463 D HN 0.018 nan 8.370 nan 0.000 0.485 464 P HA -0.133 nan 4.420 nan 0.000 0.218 464 P C 0.834 178.195 177.300 0.103 0.000 1.149 464 P CA 1.114 64.281 63.100 0.111 0.000 0.817 464 P CB 0.333 32.089 31.700 0.093 0.000 0.785 465 K N -0.670 119.784 120.400 0.091 0.000 2.288 465 K HA -0.022 4.244 4.320 -0.089 0.000 0.201 465 K C 1.714 178.352 176.600 0.063 0.000 1.048 465 K CA 1.727 58.056 56.287 0.071 0.000 0.956 465 K CB -0.341 32.194 32.500 0.058 0.000 0.746 465 K HN 0.297 nan 8.250 nan 0.000 0.461 466 T N -2.557 112.041 114.554 0.073 0.000 3.010 466 T HA 0.131 4.428 4.350 -0.089 0.000 0.257 466 T C 0.599 175.338 174.700 0.065 0.000 1.020 466 T CA -0.530 61.602 62.100 0.054 0.000 0.938 466 T CB 0.151 69.049 68.868 0.050 0.000 1.049 466 T HN -0.031 nan 8.240 nan 0.000 0.522 467 R N 1.428 121.985 120.500 0.094 0.000 2.585 467 R HA 0.257 4.543 4.340 -0.089 0.000 0.275 467 R C 0.215 176.575 176.300 0.100 0.000 1.018 467 R CA -0.313 55.850 56.100 0.106 0.000 1.072 467 R CB 0.042 30.430 30.300 0.146 0.000 0.953 467 R HN 0.459 nan 8.270 nan 0.000 0.419 468 I N 3.301 123.926 120.570 0.092 0.000 2.872 468 I HA -0.143 3.973 4.170 -0.089 0.000 0.291 468 I C 0.033 176.250 176.117 0.166 0.000 1.216 468 I CA 0.930 62.301 61.300 0.118 0.000 1.424 468 I CB 0.474 38.538 38.000 0.107 0.000 1.351 468 I HN 0.685 nan 8.210 nan 0.000 0.592 469 Q N 7.006 126.953 119.800 0.244 0.000 2.297 469 Q HA 0.337 4.623 4.340 -0.089 0.000 0.269 469 Q C -1.910 174.262 176.000 0.287 0.000 1.051 469 Q CA -1.601 54.364 55.803 0.270 0.000 0.869 469 Q CB 1.495 30.424 28.738 0.320 0.000 1.346 469 Q HN 0.411 nan 8.270 nan 0.000 0.457 470 P HA -0.212 nan 4.420 nan 0.000 0.215 470 P C 0.828 178.227 177.300 0.166 0.000 1.153 470 P CA 1.266 64.478 63.100 0.186 0.000 0.853 470 P CB 0.016 31.814 31.700 0.164 0.000 0.788 471 Y N -0.860 119.450 120.300 0.017 0.000 2.207 471 Y HA -0.246 4.257 4.550 -0.078 0.000 0.287 471 Y C 1.945 177.727 175.900 -0.197 0.000 1.156 471 Y CA 1.640 59.649 58.100 -0.150 0.000 1.182 471 Y CB -0.870 37.398 38.460 -0.320 0.000 0.979 471 Y HN -0.063 nan 8.280 nan 0.000 0.521 472 Y N -1.021 119.335 120.300 0.093 0.000 2.365 472 Y HA 0.096 4.587 4.550 -0.099 0.000 0.293 472 Y C 2.558 178.515 175.900 0.095 0.000 1.119 472 Y CA 0.707 58.833 58.100 0.043 0.000 1.203 472 Y CB -0.952 37.589 38.460 0.134 0.000 1.026 472 Y HN 0.155 nan 8.280 nan 0.000 0.549 473 A N 0.303 123.286 122.820 0.271 0.000 1.940 473 A HA -0.163 4.104 4.320 -0.089 0.000 0.219 473 A C 2.056 179.860 177.584 0.366 0.000 1.176 473 A CA 1.585 53.797 52.037 0.292 0.000 0.631 473 A CB -1.072 18.074 19.000 0.244 0.000 0.814 473 A HN 0.486 nan 8.150 nan 0.000 0.446 474 L N -1.147 120.160 121.223 0.141 0.000 2.376 474 L HA -0.105 4.182 4.340 -0.089 0.000 0.219 474 L C 2.185 179.093 176.870 0.064 0.000 1.133 474 L CA 0.824 55.654 54.840 -0.017 0.000 0.816 474 L CB -0.194 41.764 42.059 -0.168 0.000 0.933 474 L HN 0.446 nan 8.230 nan 0.000 0.449 475 Q N -1.683 118.153 119.800 0.060 0.000 2.280 475 Q HA 0.049 4.336 4.340 -0.089 0.000 0.201 475 Q C 0.409 176.516 176.000 0.178 0.000 0.890 475 Q CA -0.177 55.660 55.803 0.056 0.000 0.947 475 Q CB 0.247 28.934 28.738 -0.085 0.000 1.081 475 Q HN 0.374 nan 8.270 nan 0.000 0.502 476 H N 0.310 119.519 119.070 0.231 0.000 2.771 476 H HA -0.008 4.567 4.556 0.032 0.000 0.364 476 H C 1.030 176.444 175.328 0.143 0.000 1.133 476 H CA 0.908 57.064 56.048 0.180 0.000 1.423 476 H CB 1.265 31.131 29.762 0.173 0.000 1.425 476 H HN 0.211 nan 8.280 nan 0.000 0.606 477 S N 3.948 119.442 115.700 -0.345 0.000 2.442 477 S HA -0.199 4.218 4.470 -0.089 0.000 0.236 477 S C 1.942 176.586 174.600 0.073 0.000 1.007 477 S CA 0.717 58.846 58.200 -0.119 0.000 0.965 477 S CB -0.461 62.618 63.200 -0.202 0.000 0.773 477 S HN 0.634 nan 8.310 nan 0.000 0.504 478 F N 2.120 122.115 119.950 0.074 0.000 2.250 478 F HA 0.083 4.542 4.527 -0.114 0.000 0.301 478 F C 0.898 176.525 175.800 -0.289 0.000 1.077 478 F CA 0.246 58.157 58.000 -0.148 0.000 1.348 478 F CB -0.467 38.358 39.000 -0.292 0.000 1.040 478 F HN 0.171 nan 8.300 nan 0.000 0.509 479 F N 0.441 120.378 119.950 -0.023 0.000 2.641 479 F HA 0.299 4.776 4.527 -0.084 0.000 0.302 479 F C 1.414 177.142 175.800 -0.119 0.000 1.098 479 F CA 0.226 58.131 58.000 -0.158 0.000 1.318 479 F CB -1.565 37.404 39.000 -0.052 0.000 1.035 479 F HN -0.168 nan 8.300 nan 0.000 0.551 480 K N 0.000 120.421 120.400 0.034 0.000 2.780 480 K HA 0.000 4.267 4.320 -0.089 0.000 0.191 480 K CA 0.000 56.289 56.287 0.003 0.000 0.838 480 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 480 K HN 0.000 nan 8.250 nan 0.000 0.543