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 2vr3_1_B DATA FIRST_RESID 230 DATA SEQUENCE TDITNQLTNV TVGIDSGTTV YPHQAGYVKL NYGFSVPNSA VKGDTFKITV DATA SEQUENCE PKELNLNGVT STAKVPPIMA GDQVLANGVI DSDGNVIYTF TDYVNTKcDV DATA SEQUENCE KATLTMPAYI DPENVKKTGN VTLATGIGST TANKTVLVDY EKYGKFYNLS DATA SEQUENCE IKGTIDQIDK TNNTYRQTIY VNPSGDNVIA PVLTGNLKPN TDSNALIDQQ DATA SEQUENCE NTSIKVYKVX NAADLSESYF VNPENFEDVT NSVNITFPNP NQYKVEFXXP DATA SEQUENCE DDQITTPYIV VVNGHIDPNS KGDLALRSTL YGYNSNIIWR SMSWDNEVAF DATA SEQUENCE NNGSGSGDGI DcPV 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 230 T HA 0.000 nan 4.350 nan 0.000 0.228 230 T C 0.000 174.743 174.700 0.071 0.000 1.109 230 T CA 0.000 62.132 62.100 0.053 0.000 1.349 230 T CB 0.000 68.893 68.868 0.041 0.000 0.612 231 D N 1.080 121.513 120.400 0.056 0.000 2.342 231 D HA 0.285 4.925 4.640 -0.000 0.000 0.260 231 D C 1.230 177.582 176.300 0.086 0.000 1.278 231 D CA -0.338 53.702 54.000 0.067 0.000 0.910 231 D CB -0.063 40.761 40.800 0.042 0.000 1.079 231 D HN 0.682 nan 8.370 nan 0.000 0.496 232 I N 0.627 121.277 120.570 0.134 0.000 3.914 232 I HA 0.131 4.301 4.170 -0.000 0.000 0.333 232 I C 1.061 177.247 176.117 0.115 0.000 1.449 232 I CA -0.510 60.860 61.300 0.118 0.000 1.135 232 I CB 0.031 38.107 38.000 0.127 0.000 1.073 232 I HN 0.085 nan 8.210 nan 0.000 0.401 233 T N 2.207 116.840 114.554 0.132 0.000 2.624 233 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 233 T C 1.469 176.190 174.700 0.036 0.000 1.050 233 T CA 2.495 64.653 62.100 0.095 0.000 1.163 233 T CB -0.468 68.455 68.868 0.093 0.000 0.861 233 T HN 0.510 nan 8.240 nan 0.000 0.443 234 N N 1.107 119.830 118.700 0.038 0.000 2.521 234 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 234 N C 1.503 177.025 175.510 0.019 0.000 1.146 234 N CA 0.380 53.445 53.050 0.024 0.000 0.893 234 N CB 0.007 38.509 38.487 0.025 0.000 0.975 234 N HN 0.626 nan 8.380 nan 0.000 0.451 235 Q N -0.200 119.612 119.800 0.020 0.000 2.319 235 Q HA 0.229 4.569 4.340 -0.000 0.000 0.209 235 Q C 0.150 176.154 176.000 0.007 0.000 0.884 235 Q CA -0.111 55.701 55.803 0.014 0.000 0.938 235 Q CB 0.783 29.531 28.738 0.017 0.000 1.098 235 Q HN 0.282 nan 8.270 nan 0.000 0.517 236 L N 2.005 123.225 121.223 -0.005 0.000 2.461 236 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 236 L C 0.580 177.463 176.870 0.021 0.000 1.197 236 L CA 0.180 55.015 54.840 -0.008 0.000 0.836 236 L CB 0.313 42.310 42.059 -0.103 0.000 1.105 236 L HN 0.092 nan 8.230 nan 0.000 0.477 237 T N -1.756 112.826 114.554 0.046 0.000 2.907 237 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 237 T C -0.013 174.717 174.700 0.050 0.000 1.066 237 T CA -0.988 61.135 62.100 0.037 0.000 1.012 237 T CB 1.249 70.131 68.868 0.023 0.000 1.184 237 T HN 0.639 nan 8.240 nan 0.000 0.522 238 N N -0.364 118.356 118.700 0.034 0.000 2.686 238 N HA -0.111 4.628 4.740 -0.000 0.000 0.261 238 N C -0.429 175.111 175.510 0.050 0.000 1.001 238 N CA 0.191 53.259 53.050 0.029 0.000 0.764 238 N CB -1.163 37.331 38.487 0.013 0.000 0.898 238 N HN 0.546 nan 8.380 nan 0.000 0.544 239 V N 0.256 120.209 119.914 0.066 0.000 2.649 239 V HA 0.523 4.643 4.120 -0.000 0.000 0.292 239 V C 0.944 177.084 176.094 0.078 0.000 1.055 239 V CA 0.222 62.583 62.300 0.102 0.000 1.023 239 V CB 1.542 33.422 31.823 0.095 0.000 0.992 239 V HN 0.460 nan 8.190 nan 0.000 0.480 240 T N 1.215 115.827 114.554 0.097 0.000 2.916 240 T HA 0.813 5.163 4.350 -0.000 0.000 0.305 240 T C -1.162 173.581 174.700 0.072 0.000 1.119 240 T CA -0.709 61.424 62.100 0.054 0.000 1.008 240 T CB 1.813 70.691 68.868 0.016 0.000 1.129 240 T HN 0.413 nan 8.240 nan 0.000 0.480 241 V N 0.691 120.611 119.914 0.010 0.000 2.891 241 V HA 0.899 5.019 4.120 -0.000 0.000 0.304 241 V C 0.243 176.265 176.094 -0.120 0.000 1.171 241 V CA -0.366 61.895 62.300 -0.064 0.000 0.943 241 V CB 1.918 33.756 31.823 0.024 0.000 1.037 241 V HN 1.489 nan 8.190 nan 0.000 0.427 242 G N 3.005 111.669 108.800 -0.226 0.000 2.690 242 G HA2 0.828 4.788 3.960 -0.000 0.000 0.291 242 G HA3 0.828 4.788 3.960 -0.000 0.000 0.291 242 G C -1.773 173.008 174.900 -0.199 0.000 1.403 242 G CA -0.590 44.410 45.100 -0.168 0.000 0.864 242 G HN 0.583 nan 8.290 nan 0.000 0.480 243 I N 1.193 121.682 120.570 -0.136 0.000 2.447 243 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 243 I C -1.493 174.557 176.117 -0.112 0.000 1.023 243 I CA -0.646 60.578 61.300 -0.126 0.000 1.083 243 I CB 2.272 40.214 38.000 -0.098 0.000 1.245 243 I HN 0.364 nan 8.210 nan 0.000 0.434 244 D N 5.606 125.933 120.400 -0.121 0.000 2.392 244 D HA 0.549 5.189 4.640 -0.000 0.000 0.228 244 D C -0.633 175.575 176.300 -0.154 0.000 1.074 244 D CA 0.090 54.017 54.000 -0.121 0.000 0.838 244 D CB 1.271 42.005 40.800 -0.110 0.000 1.067 244 D HN 0.600 nan 8.370 nan 0.000 0.511 245 S N 1.717 117.331 115.700 -0.143 0.000 2.672 245 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 245 S C 0.035 174.558 174.600 -0.129 0.000 1.171 245 S CA -0.717 57.382 58.200 -0.168 0.000 0.817 245 S CB 0.745 63.844 63.200 -0.167 0.000 1.150 245 S HN 0.371 nan 8.310 nan 0.000 0.478 246 G N 0.278 109.002 108.800 -0.128 0.000 2.503 246 G HA2 0.403 4.363 3.960 -0.000 0.000 0.257 246 G HA3 0.403 4.363 3.960 -0.000 0.000 0.257 246 G C 1.116 175.954 174.900 -0.104 0.000 1.214 246 G CA 0.131 45.176 45.100 -0.092 0.000 0.839 246 G HN 1.396 nan 8.290 nan 0.000 0.559 247 T N -1.563 112.940 114.554 -0.085 0.000 3.007 247 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 247 T C 0.932 175.554 174.700 -0.131 0.000 1.107 247 T CA 1.184 63.230 62.100 -0.091 0.000 1.118 247 T CB -0.102 68.727 68.868 -0.064 0.000 0.889 247 T HN 0.320 nan 8.240 nan 0.000 0.506 248 T N 1.861 116.313 114.554 -0.170 0.000 2.824 248 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 248 T C -0.875 173.581 174.700 -0.406 0.000 0.993 248 T CA -0.609 61.292 62.100 -0.332 0.000 0.967 248 T CB 1.989 70.593 68.868 -0.439 0.000 0.960 248 T HN 0.039 nan 8.240 nan 0.000 0.441 249 V N 4.226 123.884 119.914 -0.428 0.000 2.370 249 V HA 0.314 4.433 4.120 -0.000 0.000 0.279 249 V C -0.965 174.828 176.094 -0.500 0.000 1.029 249 V CA -0.763 61.334 62.300 -0.338 0.000 0.870 249 V CB 0.475 32.171 31.823 -0.212 0.000 0.984 249 V HN 0.819 nan 8.190 nan 0.000 0.451 250 Y N 6.723 126.974 120.300 -0.082 0.000 2.751 250 Y HA 0.310 4.860 4.550 -0.000 0.000 0.333 250 Y C -1.617 174.278 175.900 -0.008 0.000 1.122 250 Y CA -2.472 55.587 58.100 -0.068 0.000 1.367 250 Y CB 0.675 39.126 38.460 -0.015 0.000 1.242 250 Y HN 0.543 nan 8.280 nan 0.000 0.505 251 P HA -0.145 nan 4.420 nan 0.000 0.220 251 P C 0.479 178.016 177.300 0.394 0.000 1.148 251 P CA 1.733 64.940 63.100 0.178 0.000 0.803 251 P CB 0.175 31.948 31.700 0.120 0.000 0.782 252 H N -1.600 117.618 119.070 0.247 0.000 2.526 252 H HA 0.193 4.749 4.556 -0.000 0.000 0.274 252 H C 0.610 176.017 175.328 0.132 0.000 0.999 252 H CA -0.103 56.056 56.048 0.186 0.000 1.157 252 H CB 0.238 30.111 29.762 0.185 0.000 1.407 252 H HN 0.037 nan 8.280 nan 0.000 0.568 253 Q N 0.016 119.969 119.800 0.256 0.000 2.155 253 Q HA 0.314 4.654 4.340 -0.000 0.000 0.273 253 Q C 0.669 176.751 176.000 0.137 0.000 0.857 253 Q CA 0.160 56.044 55.803 0.135 0.000 1.116 253 Q CB 1.209 29.978 28.738 0.050 0.000 1.209 253 Q HN 0.483 nan 8.270 nan 0.000 0.460 254 A N -0.862 122.059 122.820 0.169 0.000 3.021 254 A HA -0.149 4.171 4.320 -0.000 0.000 0.257 254 A C 0.885 178.642 177.584 0.288 0.000 1.277 254 A CA 0.839 52.982 52.037 0.177 0.000 1.012 254 A CB -1.951 17.106 19.000 0.096 0.000 1.147 254 A HN 0.457 nan 8.150 nan 0.000 0.861 255 G N -1.215 107.745 108.800 0.267 0.000 2.467 255 G HA2 0.611 4.571 3.960 -0.000 0.000 0.257 255 G HA3 0.611 4.571 3.960 -0.000 0.000 0.257 255 G C -0.310 174.779 174.900 0.315 0.000 1.227 255 G CA 0.430 45.669 45.100 0.233 0.000 0.835 255 G HN 1.766 nan 8.290 nan 0.000 0.556 256 Y N -1.154 119.173 120.300 0.044 0.000 2.896 256 Y HA 0.756 5.306 4.550 -0.000 0.000 0.317 256 Y C -0.908 174.929 175.900 -0.106 0.000 1.444 256 Y CA -1.749 56.331 58.100 -0.035 0.000 1.084 256 Y CB 0.799 39.204 38.460 -0.092 0.000 1.382 256 Y HN 0.500 nan 8.280 nan 0.000 0.471 257 V N 0.823 120.623 119.914 -0.190 0.000 2.735 257 V HA 0.493 4.612 4.120 -0.000 0.000 0.310 257 V C -0.950 175.055 176.094 -0.148 0.000 1.061 257 V CA -1.452 60.712 62.300 -0.226 0.000 0.913 257 V CB 1.845 33.589 31.823 -0.131 0.000 1.005 257 V HN 0.666 nan 8.190 nan 0.000 0.428 258 K N 3.921 124.229 120.400 -0.154 0.000 2.213 258 K HA 0.653 4.973 4.320 -0.000 0.000 0.270 258 K C -1.150 175.402 176.600 -0.081 0.000 1.002 258 K CA -0.367 55.884 56.287 -0.060 0.000 0.868 258 K CB 1.371 33.841 32.500 -0.049 0.000 1.093 258 K HN 0.492 nan 8.250 nan 0.000 0.454 259 L N 3.379 124.575 121.223 -0.045 0.000 2.289 259 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 259 L C -0.196 176.510 176.870 -0.273 0.000 1.049 259 L CA -0.817 53.937 54.840 -0.143 0.000 0.804 259 L CB 0.653 42.726 42.059 0.023 0.000 1.195 259 L HN 0.556 nan 8.230 nan 0.000 0.428 260 N N 2.792 121.161 118.700 -0.552 0.000 2.284 260 N HA 0.573 5.313 4.740 -0.000 0.000 0.300 260 N C -1.367 173.718 175.510 -0.708 0.000 1.047 260 N CA -0.512 52.281 53.050 -0.429 0.000 0.821 260 N CB 2.193 40.555 38.487 -0.207 0.000 1.337 260 N HN 0.342 nan 8.380 nan 0.000 0.482 261 Y N -0.912 119.416 120.300 0.046 0.000 2.524 261 Y HA 0.708 5.258 4.550 -0.000 0.000 0.347 261 Y C 0.555 176.459 175.900 0.006 0.000 1.005 261 Y CA -1.154 56.991 58.100 0.076 0.000 1.025 261 Y CB 2.457 41.021 38.460 0.174 0.000 1.275 261 Y HN 0.536 nan 8.280 nan 0.000 0.460 262 G N 1.410 110.298 108.800 0.147 0.000 2.667 262 G HA2 0.749 4.709 3.960 -0.000 0.000 0.298 262 G HA3 0.749 4.709 3.960 -0.000 0.000 0.298 262 G C -1.860 173.051 174.900 0.018 0.000 1.377 262 G CA -0.885 44.166 45.100 -0.082 0.000 0.964 262 G HN 0.616 nan 8.290 nan 0.000 0.493 263 F N -1.036 118.878 119.950 -0.059 0.000 2.719 263 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 263 F C -0.504 175.254 175.800 -0.070 0.000 1.138 263 F CA -1.376 56.574 58.000 -0.084 0.000 0.943 263 F CB 1.200 40.096 39.000 -0.174 0.000 1.304 263 F HN 0.399 nan 8.300 nan 0.000 0.445 264 S N 1.364 117.151 115.700 0.146 0.000 2.489 264 S HA 0.704 5.174 4.470 -0.000 0.000 0.291 264 S C -0.611 174.078 174.600 0.148 0.000 1.151 264 S CA -0.730 57.524 58.200 0.090 0.000 1.082 264 S CB 1.700 64.920 63.200 0.035 0.000 1.019 264 S HN 0.551 nan 8.310 nan 0.000 0.492 265 V N 5.107 125.088 119.914 0.111 0.000 2.539 265 V HA 0.392 4.512 4.120 -0.000 0.000 0.292 265 V C -2.146 173.920 176.094 -0.046 0.000 1.045 265 V CA -2.004 60.309 62.300 0.022 0.000 0.945 265 V CB 1.173 32.955 31.823 -0.068 0.000 0.993 265 V HN 0.656 nan 8.190 nan 0.000 0.464 266 P HA 0.288 nan 4.420 nan 0.000 0.275 266 P C 0.204 177.460 177.300 -0.073 0.000 1.228 266 P CA -0.443 62.625 63.100 -0.053 0.000 0.786 266 P CB 0.582 32.261 31.700 -0.035 0.000 0.927 267 N N 0.315 118.985 118.700 -0.050 0.000 2.364 267 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 267 N C 1.466 176.943 175.510 -0.055 0.000 1.022 267 N CA 1.314 54.332 53.050 -0.052 0.000 0.883 267 N CB -0.588 37.877 38.487 -0.036 0.000 0.965 267 N HN 0.494 nan 8.380 nan 0.000 0.438 268 S N -0.594 115.078 115.700 -0.047 0.000 2.555 268 S HA 0.202 4.672 4.470 -0.000 0.000 0.230 268 S C 0.900 175.473 174.600 -0.045 0.000 0.978 268 S CA -0.135 58.043 58.200 -0.036 0.000 0.934 268 S CB -0.183 63.004 63.200 -0.022 0.000 0.766 268 S HN 0.296 nan 8.310 nan 0.000 0.533 269 A N 1.785 124.552 122.820 -0.087 0.000 2.498 269 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 269 A C 0.494 178.034 177.584 -0.073 0.000 1.068 269 A CA -0.004 51.959 52.037 -0.122 0.000 0.766 269 A CB 0.128 18.930 19.000 -0.330 0.000 1.003 269 A HN 1.160 nan 8.150 nan 0.000 0.497 270 V N -0.220 119.688 119.914 -0.010 0.000 3.119 270 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 270 V C 0.021 176.178 176.094 0.106 0.000 1.259 270 V CA -1.309 61.011 62.300 0.034 0.000 1.067 270 V CB 1.233 33.076 31.823 0.032 0.000 1.123 270 V HN 0.839 nan 8.190 nan 0.000 0.463 271 K N 0.246 120.709 120.400 0.105 0.000 2.379 271 K HA 0.464 4.783 4.320 -0.000 0.000 0.284 271 K C 1.000 177.673 176.600 0.122 0.000 1.044 271 K CA 1.107 57.475 56.287 0.135 0.000 0.974 271 K CB 0.382 32.941 32.500 0.099 0.000 0.962 271 K HN 1.649 nan 8.250 nan 0.000 0.474 272 G N 3.245 112.133 108.800 0.147 0.000 2.175 272 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 272 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 272 G C -0.119 174.857 174.900 0.127 0.000 0.982 272 G CA -0.058 45.104 45.100 0.105 0.000 0.641 272 G HN 0.660 nan 8.290 nan 0.000 0.527 273 D N 1.140 121.667 120.400 0.211 0.000 2.357 273 D HA 0.586 5.226 4.640 -0.000 0.000 0.242 273 D C 1.082 177.555 176.300 0.287 0.000 1.153 273 D CA 1.286 55.435 54.000 0.249 0.000 0.918 273 D CB 1.200 42.166 40.800 0.277 0.000 1.181 273 D HN 0.585 nan 8.370 nan 0.000 0.435 274 T N -2.171 112.513 114.554 0.217 0.000 2.865 274 T HA 0.790 5.139 4.350 -0.000 0.000 0.294 274 T C -0.740 174.057 174.700 0.162 0.000 1.119 274 T CA -0.970 61.167 62.100 0.063 0.000 1.007 274 T CB 1.210 70.049 68.868 -0.047 0.000 1.225 274 T HN 0.383 nan 8.240 nan 0.000 0.515 275 F N -1.559 118.345 119.950 -0.077 0.000 2.686 275 F HA 0.848 5.375 4.527 -0.000 0.000 0.311 275 F C -1.402 174.330 175.800 -0.113 0.000 1.128 275 F CA -1.243 56.697 58.000 -0.100 0.000 0.946 275 F CB 1.901 40.796 39.000 -0.175 0.000 1.336 275 F HN 0.842 nan 8.300 nan 0.000 0.457 276 K N 2.566 123.016 120.400 0.082 0.000 2.397 276 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 276 K C -1.752 174.880 176.600 0.053 0.000 0.932 276 K CA -0.695 55.566 56.287 -0.044 0.000 0.795 276 K CB 1.881 34.367 32.500 -0.024 0.000 1.159 276 K HN 0.797 nan 8.250 nan 0.000 0.424 277 I N 2.936 123.485 120.570 -0.035 0.000 2.331 277 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 277 I C -0.028 176.088 176.117 -0.002 0.000 0.998 277 I CA -0.535 60.739 61.300 -0.043 0.000 1.267 277 I CB 1.916 39.798 38.000 -0.197 0.000 1.386 277 I HN 0.508 nan 8.210 nan 0.000 0.476 278 T N 6.095 120.676 114.554 0.046 0.000 2.723 278 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 278 T C -0.023 174.728 174.700 0.086 0.000 0.925 278 T CA -0.383 61.751 62.100 0.057 0.000 1.030 278 T CB 0.515 69.421 68.868 0.063 0.000 0.905 278 T HN 0.191 nan 8.240 nan 0.000 0.502 279 V N 7.664 127.619 119.914 0.067 0.000 2.398 279 V HA 0.374 4.493 4.120 -0.000 0.000 0.286 279 V C -1.709 174.420 176.094 0.059 0.000 1.026 279 V CA -2.028 60.320 62.300 0.081 0.000 0.868 279 V CB 1.237 33.107 31.823 0.079 0.000 0.982 279 V HN 0.709 nan 8.190 nan 0.000 0.443 280 P HA 0.153 nan 4.420 nan 0.000 0.272 280 P C 0.244 177.566 177.300 0.038 0.000 1.240 280 P CA -0.462 62.663 63.100 0.042 0.000 0.791 280 P CB 0.952 32.674 31.700 0.037 0.000 0.978 281 K N 0.661 121.077 120.400 0.027 0.000 2.365 281 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 281 K C 0.616 177.230 176.600 0.023 0.000 1.042 281 K CA 0.941 57.241 56.287 0.022 0.000 0.987 281 K CB -0.096 32.411 32.500 0.011 0.000 0.779 281 K HN 0.131 nan 8.250 nan 0.000 0.484 282 E N 1.165 121.381 120.200 0.025 0.000 2.516 282 E HA 0.139 4.489 4.350 -0.000 0.000 0.199 282 E C -0.091 176.539 176.600 0.050 0.000 1.069 282 E CA 0.374 56.792 56.400 0.030 0.000 0.876 282 E CB 0.060 29.772 29.700 0.020 0.000 0.843 282 E HN 0.267 nan 8.360 nan 0.000 0.530 283 L N 1.163 122.421 121.223 0.058 0.000 2.381 283 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 283 L C -0.470 176.464 176.870 0.107 0.000 0.997 283 L CA -1.174 53.716 54.840 0.085 0.000 0.818 283 L CB 1.840 43.939 42.059 0.067 0.000 1.310 283 L HN 0.049 nan 8.230 nan 0.000 0.416 284 N N 1.720 120.519 118.700 0.165 0.000 2.577 284 N HA 0.510 5.250 4.740 -0.000 0.000 0.285 284 N C -0.408 175.266 175.510 0.273 0.000 1.309 284 N CA -0.910 52.246 53.050 0.178 0.000 0.798 284 N CB 1.255 39.830 38.487 0.148 0.000 1.463 284 N HN 0.493 nan 8.380 nan 0.000 0.518 285 L N -0.588 120.781 121.223 0.243 0.000 2.693 285 L HA 0.307 4.647 4.340 -0.000 0.000 0.235 285 L C 0.969 178.049 176.870 0.352 0.000 1.127 285 L CA -0.045 54.977 54.840 0.303 0.000 0.914 285 L CB -0.344 41.820 42.059 0.175 0.000 1.193 285 L HN 0.659 nan 8.230 nan 0.000 0.502 286 N N -0.488 118.335 118.700 0.205 0.000 2.397 286 N HA 0.078 4.818 4.740 -0.000 0.000 0.190 286 N C 1.167 176.495 175.510 -0.303 0.000 1.099 286 N CA 0.807 53.860 53.050 0.005 0.000 0.876 286 N CB 0.544 39.037 38.487 0.010 0.000 1.143 286 N HN 0.135 nan 8.380 nan 0.000 0.468 287 G N 1.836 110.430 108.800 -0.343 0.000 2.622 287 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.307 287 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.307 287 G C 0.840 175.610 174.900 -0.216 0.000 1.226 287 G CA 0.976 45.763 45.100 -0.523 0.000 0.997 287 G HN 0.324 nan 8.290 nan 0.000 0.551 288 V N 2.007 121.797 119.914 -0.207 0.000 2.720 288 V HA 0.096 4.216 4.120 -0.000 0.000 0.256 288 V C 1.808 177.913 176.094 0.018 0.000 1.082 288 V CA 2.656 64.932 62.300 -0.040 0.000 1.101 288 V CB -0.792 31.017 31.823 -0.023 0.000 0.693 288 V HN 0.862 nan 8.190 nan 0.000 0.479 289 T N 0.203 114.753 114.554 -0.007 0.000 2.899 289 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 289 T C 1.375 176.073 174.700 -0.004 0.000 1.033 289 T CA 0.402 62.509 62.100 0.013 0.000 1.084 289 T CB 1.442 70.295 68.868 -0.025 0.000 0.979 289 T HN 0.586 nan 8.240 nan 0.000 0.532 290 S N 1.140 116.843 115.700 0.004 0.000 2.402 290 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 290 S C 1.078 175.679 174.600 0.003 0.000 1.021 290 S CA 0.789 58.995 58.200 0.010 0.000 0.974 290 S CB -0.478 62.726 63.200 0.006 0.000 0.800 290 S HN 0.955 nan 8.310 nan 0.000 0.484 291 T N -2.187 112.360 114.554 -0.012 0.000 2.681 291 T HA 0.820 5.170 4.350 -0.000 0.000 0.296 291 T C -1.150 173.543 174.700 -0.012 0.000 1.157 291 T CA -0.466 61.629 62.100 -0.008 0.000 1.025 291 T CB 1.406 70.266 68.868 -0.013 0.000 1.441 291 T HN 0.863 nan 8.240 nan 0.000 0.504 292 A N 0.516 123.335 122.820 -0.001 0.000 2.574 292 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 292 A C -1.255 176.327 177.584 -0.003 0.000 1.062 292 A CA -0.990 51.054 52.037 0.011 0.000 0.686 292 A CB 1.573 20.608 19.000 0.058 0.000 1.285 292 A HN 0.711 nan 8.150 nan 0.000 0.403 293 K N 1.044 121.441 120.400 -0.005 0.000 2.138 293 K HA 0.558 4.878 4.320 -0.000 0.000 0.263 293 K C 0.101 176.698 176.600 -0.005 0.000 0.965 293 K CA -0.491 55.782 56.287 -0.023 0.000 0.868 293 K CB 1.989 34.473 32.500 -0.026 0.000 1.083 293 K HN 0.860 nan 8.250 nan 0.000 0.443 294 V N -0.176 119.711 119.914 -0.045 0.000 2.834 294 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 294 V C -2.315 173.793 176.094 0.024 0.000 1.066 294 V CA -1.901 60.393 62.300 -0.010 0.000 1.052 294 V CB 0.274 32.060 31.823 -0.060 0.000 1.021 294 V HN 0.558 nan 8.190 nan 0.000 0.480 295 P HA 0.342 nan 4.420 nan 0.000 0.276 295 P C -2.695 174.736 177.300 0.218 0.000 1.235 295 P CA -1.321 61.868 63.100 0.149 0.000 0.772 295 P CB -0.082 31.718 31.700 0.166 0.000 0.871 296 P HA 0.201 nan 4.420 nan 0.000 0.275 296 P C -0.245 177.153 177.300 0.162 0.000 1.227 296 P CA -0.017 63.184 63.100 0.168 0.000 0.781 296 P CB 0.645 32.393 31.700 0.080 0.000 0.906 297 I N 3.921 124.599 120.570 0.180 0.000 2.363 297 I HA 0.132 4.301 4.170 -0.000 0.000 0.292 297 I C 0.845 176.969 176.117 0.012 0.000 1.075 297 I CA 0.070 61.411 61.300 0.069 0.000 1.333 297 I CB 0.011 38.039 38.000 0.048 0.000 1.415 297 I HN 0.068 nan 8.210 nan 0.000 0.502 298 M N 5.773 125.364 119.600 -0.015 0.000 2.300 298 M HA 0.484 4.964 4.480 -0.000 0.000 0.348 298 M C -0.068 176.172 176.300 -0.099 0.000 1.151 298 M CA -0.612 54.656 55.300 -0.053 0.000 1.046 298 M CB 1.504 34.094 32.600 -0.016 0.000 1.647 298 M HN 0.546 nan 8.290 nan 0.000 0.451 299 A N 2.532 125.246 122.820 -0.175 0.000 2.412 299 A HA 0.652 4.972 4.320 -0.000 0.000 0.334 299 A C 0.944 178.506 177.584 -0.038 0.000 1.419 299 A CA 0.227 52.175 52.037 -0.148 0.000 0.930 299 A CB -0.334 18.441 19.000 -0.375 0.000 1.149 299 A HN 1.143 nan 8.150 nan 0.000 0.515 300 G N 1.704 110.500 108.800 -0.006 0.000 2.622 300 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.307 300 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.307 300 G C 0.883 175.791 174.900 0.012 0.000 1.226 300 G CA 1.151 46.260 45.100 0.015 0.000 0.997 300 G HN 1.438 nan 8.290 nan 0.000 0.551 301 D N 0.053 120.469 120.400 0.027 0.000 2.355 301 D HA 0.555 5.195 4.640 -0.000 0.000 0.218 301 D C 1.611 177.930 176.300 0.031 0.000 1.004 301 D CA 2.439 56.455 54.000 0.027 0.000 0.880 301 D CB -0.454 40.365 40.800 0.032 0.000 0.911 301 D HN 1.448 nan 8.370 nan 0.000 0.528 302 Q N -0.678 119.144 119.800 0.035 0.000 2.243 302 Q HA 0.742 5.082 4.340 -0.000 0.000 0.252 302 Q C 0.118 176.093 176.000 -0.041 0.000 0.909 302 Q CA 0.006 55.834 55.803 0.042 0.000 0.922 302 Q CB 0.699 29.523 28.738 0.143 0.000 1.215 302 Q HN 1.242 nan 8.270 nan 0.000 0.427 303 V N 2.771 122.680 119.914 -0.008 0.000 2.372 303 V HA 0.418 4.538 4.120 -0.000 0.000 0.261 303 V C 1.089 177.150 176.094 -0.056 0.000 1.055 303 V CA -0.186 62.102 62.300 -0.021 0.000 0.930 303 V CB 0.696 32.538 31.823 0.032 0.000 1.031 303 V HN 0.947 nan 8.190 nan 0.000 0.479 304 L N 4.313 125.432 121.223 -0.172 0.000 2.093 304 L HA 0.485 4.825 4.340 -0.000 0.000 0.208 304 L C 1.044 178.023 176.870 0.181 0.000 1.085 304 L CA 1.415 56.181 54.840 -0.123 0.000 0.755 304 L CB -0.268 41.673 42.059 -0.197 0.000 0.904 304 L HN 1.009 nan 8.230 nan 0.000 0.435 305 A N -0.873 122.032 122.820 0.141 0.000 2.555 305 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 305 A C -1.005 176.697 177.584 0.197 0.000 1.060 305 A CA -0.655 51.477 52.037 0.158 0.000 0.710 305 A CB 0.470 19.526 19.000 0.092 0.000 1.282 305 A HN 0.267 nan 8.150 nan 0.000 0.399 306 N N 0.330 119.070 118.700 0.066 0.000 2.399 306 N HA 0.635 5.375 4.740 -0.000 0.000 0.295 306 N C 0.179 175.488 175.510 -0.335 0.000 1.048 306 N CA 0.082 53.095 53.050 -0.060 0.000 0.886 306 N CB 1.957 40.408 38.487 -0.061 0.000 1.185 306 N HN 0.890 nan 8.380 nan 0.000 0.487 307 G N 0.163 108.591 108.800 -0.620 0.000 2.568 307 G HA2 0.747 4.707 3.960 -0.000 0.000 0.313 307 G HA3 0.747 4.707 3.960 -0.000 0.000 0.313 307 G C -1.253 173.294 174.900 -0.588 0.000 1.227 307 G CA -0.439 43.957 45.100 -1.173 0.000 0.979 307 G HN 0.399 nan 8.290 nan 0.000 0.486 308 V N 0.185 119.792 119.914 -0.512 0.000 3.023 308 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 308 V C -0.868 175.098 176.094 -0.214 0.000 1.324 308 V CA -0.550 61.581 62.300 -0.282 0.000 0.979 308 V CB 2.051 33.741 31.823 -0.221 0.000 1.093 308 V HN 0.731 nan 8.190 nan 0.000 0.434 309 I N 4.163 124.653 120.570 -0.134 0.000 2.315 309 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 309 I C -0.091 175.985 176.117 -0.068 0.000 1.006 309 I CA -0.309 60.939 61.300 -0.087 0.000 1.265 309 I CB 1.182 39.156 38.000 -0.044 0.000 1.387 309 I HN 0.796 nan 8.210 nan 0.000 0.475 310 D N 3.562 123.924 120.400 -0.064 0.000 2.466 310 D HA 0.119 4.759 4.640 -0.000 0.000 0.262 310 D C 1.026 177.308 176.300 -0.030 0.000 1.177 310 D CA -0.803 53.166 54.000 -0.051 0.000 1.035 310 D CB 0.701 41.467 40.800 -0.056 0.000 1.105 310 D HN 0.477 nan 8.370 nan 0.000 0.551 311 S N -1.164 114.522 115.700 -0.024 0.000 2.537 311 S HA -0.139 4.331 4.470 -0.000 0.000 0.240 311 S C 0.742 175.338 174.600 -0.007 0.000 0.981 311 S CA 0.555 58.748 58.200 -0.012 0.000 0.948 311 S CB -0.283 62.911 63.200 -0.010 0.000 0.759 311 S HN 0.468 nan 8.310 nan 0.000 0.531 312 D N 1.046 121.440 120.400 -0.010 0.000 2.350 312 D HA 0.214 4.854 4.640 -0.000 0.000 0.213 312 D C 1.584 177.886 176.300 0.002 0.000 1.031 312 D CA 0.841 54.839 54.000 -0.004 0.000 0.861 312 D CB 0.165 40.961 40.800 -0.006 0.000 0.926 312 D HN 0.581 nan 8.370 nan 0.000 0.520 313 G N 1.200 110.000 108.800 0.001 0.000 2.176 313 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 313 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 313 G C 0.148 175.054 174.900 0.011 0.000 0.979 313 G CA -0.047 45.060 45.100 0.012 0.000 0.641 313 G HN 0.360 nan 8.290 nan 0.000 0.530 314 N N -0.679 118.017 118.700 -0.005 0.000 2.483 314 N HA 0.518 5.258 4.740 -0.000 0.000 0.269 314 N C -0.214 175.266 175.510 -0.050 0.000 1.209 314 N CA -0.246 52.794 53.050 -0.016 0.000 0.969 314 N CB 1.796 40.272 38.487 -0.019 0.000 1.173 314 N HN 0.090 nan 8.380 nan 0.000 0.475 315 V N 2.286 122.158 119.914 -0.070 0.000 2.384 315 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 315 V C -0.276 175.690 176.094 -0.213 0.000 1.020 315 V CA -0.673 61.549 62.300 -0.131 0.000 0.850 315 V CB 0.944 32.714 31.823 -0.087 0.000 0.987 315 V HN 0.538 nan 8.190 nan 0.000 0.436 316 I N 5.107 125.508 120.570 -0.282 0.000 2.328 316 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 316 I C -0.528 175.277 176.117 -0.519 0.000 1.012 316 I CA -0.476 60.608 61.300 -0.360 0.000 1.195 316 I CB 0.783 38.634 38.000 -0.248 0.000 1.350 316 I HN 0.512 nan 8.210 nan 0.000 0.464 317 Y N 4.037 123.843 120.300 -0.825 0.000 2.308 317 Y HA 0.286 4.836 4.550 -0.000 0.000 0.329 317 Y C 0.791 176.284 175.900 -0.679 0.000 1.111 317 Y CA 0.190 57.813 58.100 -0.796 0.000 1.179 317 Y CB 1.587 39.380 38.460 -1.112 0.000 1.201 317 Y HN 0.422 nan 8.280 nan 0.000 0.483 318 T N 5.352 119.726 114.554 -0.300 0.000 2.815 318 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 318 T C -0.719 173.921 174.700 -0.101 0.000 1.000 318 T CA -0.750 61.241 62.100 -0.182 0.000 0.958 318 T CB -0.077 68.735 68.868 -0.094 0.000 0.944 318 T HN 0.190 nan 8.240 nan 0.000 0.442 319 F N 3.155 123.184 119.950 0.132 0.000 2.607 319 F HA 0.225 4.752 4.527 -0.000 0.000 0.374 319 F C 1.910 177.781 175.800 0.119 0.000 1.104 319 F CA -0.308 57.785 58.000 0.155 0.000 1.296 319 F CB 0.215 39.317 39.000 0.170 0.000 1.085 319 F HN 0.522 nan 8.300 nan 0.000 0.584 320 T N -1.706 113.050 114.554 0.338 0.000 2.814 320 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 320 T C 0.769 175.615 174.700 0.243 0.000 0.998 320 T CA -0.275 61.965 62.100 0.234 0.000 0.935 320 T CB 0.805 69.798 68.868 0.209 0.000 1.167 320 T HN 0.568 nan 8.240 nan 0.000 0.545 321 D N -1.514 118.995 120.400 0.182 0.000 2.363 321 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 321 D C 1.483 177.869 176.300 0.144 0.000 1.020 321 D CA 0.227 54.308 54.000 0.135 0.000 0.892 321 D CB -0.812 40.041 40.800 0.089 0.000 0.900 321 D HN 0.645 nan 8.370 nan 0.000 0.531 322 Y N 1.881 122.230 120.300 0.081 0.000 2.181 322 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 322 Y C 2.091 178.019 175.900 0.047 0.000 1.179 322 Y CA 2.352 60.495 58.100 0.071 0.000 1.179 322 Y CB -0.085 38.435 38.460 0.101 0.000 0.973 322 Y HN 0.049 nan 8.280 nan 0.000 0.519 323 V N -1.972 118.057 119.914 0.192 0.000 3.380 323 V HA -0.091 4.029 4.120 -0.000 0.000 0.268 323 V C 1.729 177.794 176.094 -0.048 0.000 1.168 323 V CA 1.549 63.868 62.300 0.033 0.000 1.156 323 V CB -0.679 31.123 31.823 -0.034 0.000 0.785 323 V HN 0.320 nan 8.190 nan 0.000 0.487 324 N N 2.250 120.934 118.700 -0.026 0.000 2.166 324 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 324 N C 1.702 177.172 175.510 -0.066 0.000 1.019 324 N CA 2.207 55.238 53.050 -0.032 0.000 0.856 324 N CB -0.273 38.209 38.487 -0.008 0.000 0.993 324 N HN 0.841 nan 8.380 nan 0.000 0.426 325 T N -2.956 111.529 114.554 -0.114 0.000 3.288 325 T HA 0.290 4.639 4.350 -0.000 0.000 0.293 325 T C -0.117 174.480 174.700 -0.172 0.000 1.008 325 T CA -0.564 61.465 62.100 -0.120 0.000 0.929 325 T CB 0.361 69.168 68.868 -0.102 0.000 1.152 325 T HN -0.265 nan 8.240 nan 0.000 0.517 326 K N 0.546 120.816 120.400 -0.216 0.000 2.267 326 K HA 0.761 5.080 4.320 -0.000 0.000 0.246 326 K C -0.709 175.826 176.600 -0.108 0.000 0.954 326 K CA -0.586 55.573 56.287 -0.214 0.000 0.824 326 K CB 1.745 34.011 32.500 -0.391 0.000 1.167 326 K HN 0.198 nan 8.250 nan 0.000 0.431 327 c N 0.101 118.659 118.600 -0.070 0.000 2.913 327 c HA 0.309 4.878 4.570 -0.000 0.000 0.322 327 c C -0.434 173.644 174.090 -0.020 0.000 1.292 327 c CA -0.402 55.901 56.329 -0.043 0.000 1.649 327 c CB 0.769 43.256 42.510 -0.038 0.000 2.139 327 c HN 0.972 nan 8.230 nan 0.000 0.475 328 D N 0.751 121.141 120.400 -0.015 0.000 2.686 328 D HA -0.126 4.513 4.640 -0.000 0.000 0.235 328 D C -0.282 176.024 176.300 0.010 0.000 1.160 328 D CA 0.664 54.661 54.000 -0.005 0.000 0.645 328 D CB -0.900 39.896 40.800 -0.006 0.000 1.039 328 D HN 0.295 nan 8.370 nan 0.000 0.423 329 V N 0.187 120.112 119.914 0.018 0.000 2.583 329 V HA 0.459 4.578 4.120 -0.000 0.000 0.287 329 V C 0.647 176.759 176.094 0.031 0.000 1.051 329 V CA 0.161 62.495 62.300 0.056 0.000 1.010 329 V CB 1.655 33.531 31.823 0.087 0.000 0.988 329 V HN 0.248 nan 8.190 nan 0.000 0.478 330 K N 3.333 123.735 120.400 0.004 0.000 2.533 330 K HA 0.971 5.291 4.320 -0.000 0.000 0.272 330 K C -1.079 175.398 176.600 -0.206 0.000 0.985 330 K CA -0.708 55.519 56.287 -0.099 0.000 0.876 330 K CB 1.867 34.304 32.500 -0.104 0.000 1.452 330 K HN 0.860 nan 8.250 nan 0.000 0.439 331 A N -0.160 122.350 122.820 -0.516 0.000 2.606 331 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 331 A C -1.127 176.042 177.584 -0.692 0.000 1.082 331 A CA -0.255 51.433 52.037 -0.582 0.000 0.685 331 A CB 1.393 20.020 19.000 -0.621 0.000 1.284 331 A HN 1.238 nan 8.150 nan 0.000 0.408 332 T N -1.223 113.107 114.554 -0.373 0.000 2.906 332 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 332 T C -1.041 173.604 174.700 -0.092 0.000 1.075 332 T CA -0.648 61.311 62.100 -0.236 0.000 1.005 332 T CB 1.463 70.251 68.868 -0.134 0.000 1.136 332 T HN 1.975 nan 8.240 nan 0.000 0.498 333 L N 0.424 121.670 121.223 0.038 0.000 2.513 333 L HA 0.798 5.138 4.340 -0.000 0.000 0.261 333 L C -0.972 176.013 176.870 0.192 0.000 0.945 333 L CA -0.094 54.823 54.840 0.128 0.000 0.848 333 L CB 2.367 44.532 42.059 0.176 0.000 1.334 333 L HN 1.055 nan 8.230 nan 0.000 0.407 334 T N 6.051 120.699 114.554 0.155 0.000 2.861 334 T HA 0.808 5.157 4.350 -0.000 0.000 0.287 334 T C -0.930 173.875 174.700 0.174 0.000 1.003 334 T CA -0.555 61.632 62.100 0.145 0.000 0.977 334 T CB 0.693 69.606 68.868 0.075 0.000 0.996 334 T HN 0.845 nan 8.240 nan 0.000 0.448 335 M N 4.031 123.746 119.600 0.191 0.000 2.324 335 M HA 0.622 5.102 4.480 -0.000 0.000 0.288 335 M C -3.129 173.247 176.300 0.127 0.000 1.097 335 M CA -2.152 53.254 55.300 0.177 0.000 0.928 335 M CB 2.138 34.867 32.600 0.217 0.000 1.648 335 M HN 0.208 nan 8.290 nan 0.000 0.460 336 P HA 0.360 nan 4.420 nan 0.000 0.266 336 P C -1.063 176.132 177.300 -0.176 0.000 1.195 336 P CA 0.122 63.226 63.100 0.007 0.000 0.768 336 P CB 0.816 32.505 31.700 -0.018 0.000 0.838 337 A N 2.545 125.149 122.820 -0.361 0.000 2.556 337 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 337 A C -1.787 175.455 177.584 -0.569 0.000 1.091 337 A CA -0.486 51.347 52.037 -0.341 0.000 0.704 337 A CB 1.095 20.066 19.000 -0.048 0.000 1.300 337 A HN 0.436 nan 8.150 nan 0.000 0.406 338 Y N 0.854 121.236 120.300 0.138 0.000 2.462 338 Y HA 0.477 5.027 4.550 -0.000 0.000 0.346 338 Y C 0.344 176.310 175.900 0.110 0.000 0.976 338 Y CA -1.248 56.937 58.100 0.141 0.000 1.044 338 Y CB 1.253 39.798 38.460 0.141 0.000 1.230 338 Y HN 0.421 nan 8.280 nan 0.000 0.455 339 I N 2.204 122.909 120.570 0.225 0.000 2.828 339 I HA -0.125 4.045 4.170 -0.000 0.000 0.292 339 I C 0.241 176.482 176.117 0.207 0.000 1.206 339 I CA 0.318 61.715 61.300 0.161 0.000 1.420 339 I CB -0.445 37.619 38.000 0.107 0.000 1.368 339 I HN 0.711 nan 8.210 nan 0.000 0.556 340 D N 9.104 129.594 120.400 0.151 0.000 2.295 340 D HA 0.242 4.882 4.640 -0.000 0.000 0.248 340 D C -1.660 174.697 176.300 0.096 0.000 1.154 340 D CA -1.467 52.604 54.000 0.117 0.000 0.857 340 D CB 1.476 42.312 40.800 0.061 0.000 1.117 340 D HN 0.234 nan 8.370 nan 0.000 0.468 341 P HA -0.110 nan 4.420 nan 0.000 0.218 341 P C 0.793 178.036 177.300 -0.095 0.000 1.149 341 P CA 0.789 63.953 63.100 0.107 0.000 0.817 341 P CB 0.223 32.045 31.700 0.203 0.000 0.785 342 E N -0.916 119.046 120.200 -0.397 0.000 2.250 342 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 342 E C 1.477 177.879 176.600 -0.330 0.000 0.986 342 E CA 0.471 56.398 56.400 -0.788 0.000 0.849 342 E CB -0.128 28.787 29.700 -1.308 0.000 0.797 342 E HN 0.070 nan 8.360 nan 0.000 0.482 343 N N -0.086 118.518 118.700 -0.161 0.000 2.405 343 N HA 0.003 4.743 4.740 -0.000 0.000 0.175 343 N C -0.347 175.162 175.510 -0.003 0.000 1.051 343 N CA 0.397 53.407 53.050 -0.066 0.000 0.899 343 N CB 1.204 39.670 38.487 -0.035 0.000 1.000 343 N HN -0.041 nan 8.380 nan 0.000 0.451 344 V N 2.710 122.648 119.914 0.040 0.000 2.235 344 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 344 V C 0.913 177.123 176.094 0.193 0.000 1.055 344 V CA -0.435 61.940 62.300 0.124 0.000 0.844 344 V CB 1.038 32.958 31.823 0.162 0.000 1.097 344 V HN 0.053 nan 8.190 nan 0.000 0.453 345 K N 1.812 122.288 120.400 0.127 0.000 2.305 345 K HA 0.185 4.505 4.320 -0.000 0.000 0.199 345 K C 0.327 177.020 176.600 0.156 0.000 1.047 345 K CA 0.510 56.866 56.287 0.115 0.000 0.976 345 K CB 0.407 32.971 32.500 0.107 0.000 0.765 345 K HN 0.475 nan 8.250 nan 0.000 0.474 346 K N 1.093 121.627 120.400 0.224 0.000 2.395 346 K HA 0.265 4.585 4.320 -0.000 0.000 0.247 346 K C -0.584 176.190 176.600 0.290 0.000 0.973 346 K CA -0.655 55.777 56.287 0.241 0.000 0.828 346 K CB 1.821 34.407 32.500 0.144 0.000 1.272 346 K HN -0.263 nan 8.250 nan 0.000 0.439 347 T N 1.180 115.897 114.554 0.273 0.000 2.934 347 T HA 0.366 4.716 4.350 -0.000 0.000 0.306 347 T C 0.272 174.993 174.700 0.035 0.000 1.042 347 T CA 0.607 62.769 62.100 0.103 0.000 1.145 347 T CB 0.472 69.401 68.868 0.101 0.000 0.982 347 T HN 0.816 nan 8.240 nan 0.000 0.544 348 G N 2.930 111.711 108.800 -0.032 0.000 2.336 348 G HA2 0.170 4.130 3.960 -0.000 0.000 0.300 348 G HA3 0.170 4.130 3.960 -0.000 0.000 0.300 348 G C -1.502 173.365 174.900 -0.055 0.000 1.375 348 G CA -1.113 43.971 45.100 -0.026 0.000 0.885 348 G HN 0.534 nan 8.290 nan 0.000 0.599 349 N N -0.620 118.055 118.700 -0.041 0.000 2.497 349 N HA 0.486 5.226 4.740 -0.000 0.000 0.271 349 N C -0.405 175.080 175.510 -0.042 0.000 1.142 349 N CA 0.008 53.029 53.050 -0.050 0.000 0.965 349 N CB 1.737 40.202 38.487 -0.037 0.000 1.077 349 N HN 0.419 nan 8.380 nan 0.000 0.462 350 V N 1.888 121.770 119.914 -0.053 0.000 2.531 350 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 350 V C -0.023 176.048 176.094 -0.038 0.000 1.034 350 V CA -0.687 61.589 62.300 -0.040 0.000 0.865 350 V CB 2.046 33.842 31.823 -0.045 0.000 0.995 350 V HN 0.568 nan 8.190 nan 0.000 0.424 351 T N 7.104 121.643 114.554 -0.025 0.000 2.728 351 T HA 0.567 4.916 4.350 -0.000 0.000 0.296 351 T C -0.229 174.461 174.700 -0.017 0.000 0.940 351 T CA -0.023 62.064 62.100 -0.022 0.000 1.013 351 T CB 0.076 68.935 68.868 -0.015 0.000 0.912 351 T HN 0.324 nan 8.240 nan 0.000 0.484 352 L N 2.928 124.138 121.223 -0.022 0.000 2.309 352 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 352 L C 0.165 177.030 176.870 -0.007 0.000 1.036 352 L CA -0.887 53.944 54.840 -0.013 0.000 0.806 352 L CB 1.367 43.411 42.059 -0.023 0.000 1.220 352 L HN 0.631 nan 8.230 nan 0.000 0.429 353 A N 1.710 124.535 122.820 0.008 0.000 2.427 353 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 353 A C -0.687 176.923 177.584 0.043 0.000 1.036 353 A CA -0.426 51.622 52.037 0.019 0.000 0.701 353 A CB 2.064 21.075 19.000 0.019 0.000 1.250 353 A HN 0.571 nan 8.150 nan 0.000 0.412 354 T N 0.367 114.957 114.554 0.060 0.000 2.864 354 T HA 0.875 5.225 4.350 -0.000 0.000 0.299 354 T C -0.134 174.662 174.700 0.161 0.000 1.166 354 T CA 0.283 62.459 62.100 0.126 0.000 1.007 354 T CB 1.804 70.777 68.868 0.176 0.000 1.219 354 T HN 2.161 nan 8.240 nan 0.000 0.506 355 G N 0.985 109.926 108.800 0.234 0.000 2.495 355 G HA2 0.579 4.539 3.960 -0.000 0.000 0.294 355 G HA3 0.579 4.539 3.960 -0.000 0.000 0.294 355 G C -1.961 173.070 174.900 0.218 0.000 1.397 355 G CA -0.672 44.566 45.100 0.230 0.000 0.790 355 G HN 0.824 nan 8.290 nan 0.000 0.486 356 I N 1.855 122.528 120.570 0.171 0.000 2.420 356 I HA 0.505 4.675 4.170 -0.000 0.000 0.282 356 I C 1.079 177.234 176.117 0.064 0.000 1.019 356 I CA 0.390 61.746 61.300 0.093 0.000 1.130 356 I CB 0.982 39.009 38.000 0.046 0.000 1.262 356 I HN 1.301 nan 8.210 nan 0.000 0.454 357 G N 5.150 113.984 108.800 0.056 0.000 2.591 357 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 357 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 357 G C 0.828 175.754 174.900 0.044 0.000 1.195 357 G CA 0.628 45.754 45.100 0.043 0.000 0.989 357 G HN 0.717 nan 8.290 nan 0.000 0.551 358 S N -1.025 114.697 115.700 0.037 0.000 2.528 358 S HA 0.286 4.756 4.470 -0.000 0.000 0.219 358 S C 1.041 175.665 174.600 0.039 0.000 0.985 358 S CA 1.499 59.720 58.200 0.034 0.000 0.914 358 S CB 0.092 63.307 63.200 0.026 0.000 0.776 358 S HN 1.010 nan 8.310 nan 0.000 0.526 359 T N 3.881 118.463 114.554 0.048 0.000 2.727 359 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 359 T C 0.221 174.964 174.700 0.071 0.000 0.915 359 T CA -0.086 62.047 62.100 0.054 0.000 1.066 359 T CB 0.771 69.677 68.868 0.063 0.000 0.891 359 T HN 0.603 nan 8.240 nan 0.000 0.516 360 T N 0.158 114.744 114.554 0.054 0.000 2.907 360 T HA 0.863 5.213 4.350 -0.000 0.000 0.290 360 T C -0.828 173.890 174.700 0.030 0.000 1.066 360 T CA -1.010 61.123 62.100 0.056 0.000 1.012 360 T CB 2.065 70.960 68.868 0.045 0.000 1.184 360 T HN 0.649 nan 8.240 nan 0.000 0.522 361 A N 1.552 124.383 122.820 0.018 0.000 2.498 361 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 361 A C -0.906 176.672 177.584 -0.009 0.000 1.075 361 A CA -1.073 50.959 52.037 -0.009 0.000 0.714 361 A CB 1.364 20.341 19.000 -0.038 0.000 1.299 361 A HN 1.296 nan 8.150 nan 0.000 0.407 362 N N 0.525 119.214 118.700 -0.017 0.000 2.329 362 N HA 0.651 5.391 4.740 -0.000 0.000 0.282 362 N C -1.302 174.191 175.510 -0.028 0.000 1.198 362 N CA -0.740 52.300 53.050 -0.017 0.000 0.790 362 N CB 1.984 40.466 38.487 -0.008 0.000 1.579 362 N HN 0.564 nan 8.380 nan 0.000 0.475 363 K N 0.655 121.035 120.400 -0.033 0.000 2.553 363 K HA 0.409 4.728 4.320 -0.000 0.000 0.250 363 K C -1.469 175.106 176.600 -0.042 0.000 0.953 363 K CA -0.517 55.745 56.287 -0.042 0.000 0.800 363 K CB 1.923 34.389 32.500 -0.055 0.000 1.243 363 K HN 0.720 nan 8.250 nan 0.000 0.435 364 T N 2.910 117.439 114.554 -0.042 0.000 2.767 364 T HA 0.415 4.764 4.350 -0.000 0.000 0.288 364 T C -0.425 174.239 174.700 -0.060 0.000 0.963 364 T CA -0.569 61.504 62.100 -0.045 0.000 1.019 364 T CB 0.898 69.744 68.868 -0.037 0.000 0.923 364 T HN 0.419 nan 8.240 nan 0.000 0.468 365 V N 2.051 121.921 119.914 -0.073 0.000 3.141 365 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 365 V C -1.001 175.023 176.094 -0.115 0.000 1.157 365 V CA -1.391 60.850 62.300 -0.099 0.000 1.041 365 V CB 1.866 33.618 31.823 -0.119 0.000 1.071 365 V HN 0.618 nan 8.190 nan 0.000 0.441 366 L N 2.468 123.602 121.223 -0.148 0.000 2.265 366 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 366 L C -0.198 176.511 176.870 -0.269 0.000 1.058 366 L CA 0.121 54.853 54.840 -0.181 0.000 0.809 366 L CB 1.147 43.102 42.059 -0.173 0.000 1.179 366 L HN 0.636 nan 8.230 nan 0.000 0.429 367 V N 5.010 124.763 119.914 -0.267 0.000 2.372 367 V HA 0.246 4.366 4.120 -0.000 0.000 0.261 367 V C -0.294 175.531 176.094 -0.449 0.000 1.055 367 V CA -0.412 61.644 62.300 -0.407 0.000 0.930 367 V CB 0.845 32.432 31.823 -0.393 0.000 1.031 367 V HN 0.681 nan 8.190 nan 0.000 0.479 368 D N 3.878 123.974 120.400 -0.508 0.000 2.460 368 D HA 0.290 4.929 4.640 -0.000 0.000 0.232 368 D C 0.120 176.273 176.300 -0.245 0.000 1.079 368 D CA -0.422 53.393 54.000 -0.308 0.000 0.864 368 D CB 1.073 41.715 40.800 -0.263 0.000 1.048 368 D HN 0.461 nan 8.370 nan 0.000 0.523 369 Y N 2.533 122.792 120.300 -0.068 0.000 2.529 369 Y HA 0.105 4.655 4.550 -0.000 0.000 0.290 369 Y C 1.366 177.284 175.900 0.029 0.000 1.177 369 Y CA -0.036 57.974 58.100 -0.150 0.000 1.305 369 Y CB -0.137 38.193 38.460 -0.218 0.000 1.047 369 Y HN 0.435 nan 8.280 nan 0.000 0.522 370 E N -1.067 119.261 120.200 0.213 0.000 3.395 370 E HA -0.302 4.048 4.350 -0.000 0.000 0.254 370 E C -0.239 176.450 176.600 0.148 0.000 1.446 370 E CA 1.130 57.639 56.400 0.182 0.000 2.083 370 E CB -0.789 29.032 29.700 0.201 0.000 2.051 370 E HN 0.020 nan 8.360 nan 0.000 0.502 371 K N -0.452 120.008 120.400 0.100 0.000 2.378 371 K HA 0.530 4.850 4.320 -0.000 0.000 0.244 371 K C -1.247 175.368 176.600 0.025 0.000 1.039 371 K CA 0.013 56.280 56.287 -0.033 0.000 0.863 371 K CB 0.819 33.169 32.500 -0.251 0.000 1.326 371 K HN 0.478 nan 8.250 nan 0.000 0.460 372 Y N -0.794 119.553 120.300 0.077 0.000 2.314 372 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 372 Y C 0.880 176.816 175.900 0.061 0.000 1.266 372 Y CA -0.574 57.464 58.100 -0.102 0.000 1.391 372 Y CB 0.123 38.548 38.460 -0.059 0.000 1.306 372 Y HN 0.706 nan 8.280 nan 0.000 0.558 373 G N 1.168 110.169 108.800 0.335 0.000 2.527 373 G HA2 0.424 4.384 3.960 -0.000 0.000 0.248 373 G HA3 0.424 4.384 3.960 -0.000 0.000 0.248 373 G C -1.286 173.862 174.900 0.413 0.000 1.231 373 G CA -0.829 44.587 45.100 0.527 0.000 0.838 373 G HN 0.815 nan 8.290 nan 0.000 0.570 374 K N 0.256 120.856 120.400 0.334 0.000 2.557 374 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 374 K C -2.336 174.442 176.600 0.297 0.000 0.933 374 K CA -0.811 55.651 56.287 0.291 0.000 0.820 374 K CB 1.722 34.410 32.500 0.314 0.000 1.330 374 K HN 0.334 nan 8.250 nan 0.000 0.432 375 F N 5.572 125.556 119.950 0.057 0.000 2.671 375 F HA 0.443 4.970 4.527 -0.000 0.000 0.332 375 F C 0.389 176.190 175.800 0.002 0.000 1.189 375 F CA 0.846 58.857 58.000 0.020 0.000 0.988 375 F CB 0.189 39.184 39.000 -0.008 0.000 1.258 375 F HN 0.836 nan 8.300 nan 0.000 0.471 376 Y N 2.690 122.809 120.300 -0.301 0.000 2.850 376 Y HA -0.490 4.060 4.550 -0.000 0.000 0.469 376 Y C 1.341 177.181 175.900 -0.099 0.000 1.165 376 Y CA 1.788 59.734 58.100 -0.257 0.000 2.638 376 Y CB -1.757 36.462 38.460 -0.402 0.000 1.196 376 Y HN 0.964 nan 8.280 nan 0.000 0.625 377 N N 2.554 121.196 118.700 -0.097 0.000 2.370 377 N HA 0.331 5.071 4.740 -0.000 0.000 0.198 377 N C -0.272 175.212 175.510 -0.043 0.000 1.156 377 N CA 1.006 54.027 53.050 -0.049 0.000 0.839 377 N CB 0.165 38.628 38.487 -0.041 0.000 0.989 377 N HN 0.881 nan 8.380 nan 0.000 0.468 378 L N 1.310 122.515 121.223 -0.029 0.000 2.318 378 L HA 0.377 4.717 4.340 -0.000 0.000 0.277 378 L C -0.311 176.576 176.870 0.029 0.000 1.008 378 L CA -0.637 54.190 54.840 -0.022 0.000 0.846 378 L CB 1.487 43.525 42.059 -0.036 0.000 1.220 378 L HN 0.055 nan 8.230 nan 0.000 0.423 379 S N 3.648 119.334 115.700 -0.024 0.000 2.568 379 S HA 0.909 5.379 4.470 -0.000 0.000 0.302 379 S C -0.639 173.916 174.600 -0.075 0.000 1.082 379 S CA -0.797 57.383 58.200 -0.033 0.000 1.009 379 S CB 2.910 65.971 63.200 -0.230 0.000 1.069 379 S HN 0.568 nan 8.310 nan 0.000 0.500 380 I N 0.244 120.782 120.570 -0.053 0.000 2.800 380 I HA 0.610 4.780 4.170 -0.000 0.000 0.294 380 I C -2.056 173.839 176.117 -0.370 0.000 1.538 380 I CA -0.328 60.910 61.300 -0.104 0.000 1.010 380 I CB 1.940 39.943 38.000 0.005 0.000 1.381 380 I HN 1.025 nan 8.210 nan 0.000 0.462 381 K N 4.526 124.580 120.400 -0.578 0.000 2.598 381 K HA 0.753 5.072 4.320 -0.000 0.000 0.271 381 K C -1.898 174.217 176.600 -0.809 0.000 0.947 381 K CA -0.497 54.908 56.287 -1.469 0.000 0.854 381 K CB 2.169 33.939 32.500 -1.217 0.000 1.401 381 K HN 0.824 nan 8.250 nan 0.000 0.415 382 G N 1.168 109.414 108.800 -0.923 0.000 2.706 382 G HA2 0.624 4.583 3.960 -0.000 0.000 0.297 382 G HA3 0.624 4.583 3.960 -0.000 0.000 0.297 382 G C -1.092 173.664 174.900 -0.240 0.000 1.403 382 G CA -0.583 44.349 45.100 -0.281 0.000 0.954 382 G HN 0.669 nan 8.290 nan 0.000 0.500 383 T N -1.586 112.847 114.554 -0.203 0.000 2.907 383 T HA 0.759 5.109 4.350 -0.000 0.000 0.290 383 T C -0.512 174.153 174.700 -0.058 0.000 1.066 383 T CA -0.745 61.219 62.100 -0.226 0.000 1.012 383 T CB 1.741 70.392 68.868 -0.361 0.000 1.184 383 T HN 0.371 nan 8.240 nan 0.000 0.522 384 I N 1.763 122.303 120.570 -0.050 0.000 2.359 384 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 384 I C 0.205 176.348 176.117 0.044 0.000 0.987 384 I CA -0.615 60.695 61.300 0.016 0.000 1.225 384 I CB 1.598 39.592 38.000 -0.010 0.000 1.366 384 I HN 0.691 nan 8.210 nan 0.000 0.466 385 D N 2.879 123.331 120.400 0.086 0.000 2.240 385 D HA -0.011 4.629 4.640 -0.000 0.000 0.206 385 D C 0.305 176.662 176.300 0.095 0.000 0.963 385 D CA 0.911 54.970 54.000 0.097 0.000 0.863 385 D CB 0.283 41.139 40.800 0.094 0.000 0.973 385 D HN 0.542 nan 8.370 nan 0.000 0.501 386 Q N -0.139 119.719 119.800 0.098 0.000 2.599 386 Q HA 0.260 4.599 4.340 -0.000 0.000 0.248 386 Q C -2.186 173.884 176.000 0.116 0.000 0.964 386 Q CA -0.390 55.466 55.803 0.088 0.000 1.011 386 Q CB 1.106 29.890 28.738 0.076 0.000 1.592 386 Q HN 0.118 nan 8.270 nan 0.000 0.443 387 I N 3.308 123.939 120.570 0.101 0.000 2.447 387 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 387 I C -1.508 174.639 176.117 0.051 0.000 1.023 387 I CA -0.485 60.884 61.300 0.115 0.000 1.083 387 I CB 1.415 39.507 38.000 0.152 0.000 1.245 387 I HN 0.720 nan 8.210 nan 0.000 0.434 388 D N 7.671 128.089 120.400 0.030 0.000 2.467 388 D HA 0.208 4.848 4.640 -0.000 0.000 0.220 388 D C 0.455 176.745 176.300 -0.018 0.000 1.103 388 D CA -0.252 53.743 54.000 -0.007 0.000 0.886 388 D CB 1.217 42.005 40.800 -0.020 0.000 1.025 388 D HN 0.570 nan 8.370 nan 0.000 0.514 389 K N 1.423 121.799 120.400 -0.040 0.000 2.366 389 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 389 K C 1.706 178.283 176.600 -0.038 0.000 1.044 389 K CA 0.476 56.731 56.287 -0.053 0.000 0.973 389 K CB 0.312 32.739 32.500 -0.121 0.000 0.767 389 K HN 0.269 nan 8.250 nan 0.000 0.475 390 T N 1.131 115.664 114.554 -0.034 0.000 2.809 390 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 390 T C 1.289 175.982 174.700 -0.011 0.000 1.039 390 T CA 1.395 63.481 62.100 -0.024 0.000 1.141 390 T CB -0.074 68.779 68.868 -0.025 0.000 0.869 390 T HN 0.224 nan 8.240 nan 0.000 0.437 391 N N 1.034 119.725 118.700 -0.015 0.000 2.336 391 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 391 N C -0.212 175.290 175.510 -0.013 0.000 1.113 391 N CA -0.048 52.995 53.050 -0.011 0.000 0.858 391 N CB 0.221 38.691 38.487 -0.028 0.000 0.970 391 N HN 0.257 nan 8.380 nan 0.000 0.471 392 N N 0.489 119.183 118.700 -0.010 0.000 2.780 392 N HA -0.128 4.612 4.740 -0.000 0.000 0.247 392 N C -1.090 174.368 175.510 -0.088 0.000 1.076 392 N CA 1.391 54.450 53.050 0.015 0.000 0.688 392 N CB -1.645 36.900 38.487 0.097 0.000 0.957 392 N HN 0.462 nan 8.380 nan 0.000 0.551 393 T N -2.548 111.931 114.554 -0.126 0.000 2.865 393 T HA 0.816 5.166 4.350 -0.000 0.000 0.294 393 T C -0.555 174.122 174.700 -0.039 0.000 1.119 393 T CA -0.881 61.048 62.100 -0.284 0.000 1.007 393 T CB 2.765 71.400 68.868 -0.389 0.000 1.225 393 T HN 0.298 nan 8.240 nan 0.000 0.515 394 Y N -1.366 118.880 120.300 -0.090 0.000 2.609 394 Y HA 0.812 5.362 4.550 -0.000 0.000 0.336 394 Y C -1.001 174.896 175.900 -0.005 0.000 1.129 394 Y CA -1.463 56.626 58.100 -0.019 0.000 1.040 394 Y CB 1.692 40.164 38.460 0.020 0.000 1.310 394 Y HN 0.952 nan 8.280 nan 0.000 0.460 395 R N 2.663 123.314 120.500 0.252 0.000 2.534 395 R HA 0.432 4.772 4.340 -0.000 0.000 0.301 395 R C -1.496 174.980 176.300 0.293 0.000 0.961 395 R CA -0.629 55.579 56.100 0.179 0.000 0.871 395 R CB 2.099 32.448 30.300 0.082 0.000 1.170 395 R HN 0.972 nan 8.270 nan 0.000 0.446 396 Q N 1.610 121.590 119.800 0.300 0.000 2.306 396 Q HA 0.363 4.703 4.340 -0.000 0.000 0.265 396 Q C -1.223 174.865 176.000 0.147 0.000 1.022 396 Q CA -0.643 55.290 55.803 0.218 0.000 0.853 396 Q CB 2.483 31.387 28.738 0.278 0.000 1.327 396 Q HN 0.555 nan 8.270 nan 0.000 0.449 397 T N 3.723 118.341 114.554 0.108 0.000 2.815 397 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 397 T C -0.700 174.060 174.700 0.100 0.000 1.000 397 T CA -0.331 61.827 62.100 0.096 0.000 0.958 397 T CB 0.253 69.162 68.868 0.069 0.000 0.944 397 T HN 0.385 nan 8.240 nan 0.000 0.442 398 I N 3.269 123.923 120.570 0.140 0.000 2.436 398 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 398 I C -1.043 175.226 176.117 0.254 0.000 1.010 398 I CA -1.091 60.295 61.300 0.143 0.000 1.098 398 I CB 1.590 39.685 38.000 0.158 0.000 1.266 398 I HN 0.455 nan 8.210 nan 0.000 0.434 399 Y N 5.653 125.946 120.300 -0.011 0.000 2.425 399 Y HA 0.387 4.936 4.550 -0.000 0.000 0.347 399 Y C 0.154 176.010 175.900 -0.074 0.000 0.976 399 Y CA -1.097 56.937 58.100 -0.110 0.000 1.190 399 Y CB 1.084 39.421 38.460 -0.206 0.000 1.136 399 Y HN 0.163 nan 8.280 nan 0.000 0.517 400 V N 4.295 124.288 119.914 0.132 0.000 2.432 400 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 400 V C 0.559 176.651 176.094 -0.005 0.000 1.043 400 V CA -0.954 61.397 62.300 0.084 0.000 0.925 400 V CB 1.007 32.936 31.823 0.176 0.000 0.985 400 V HN 0.883 nan 8.190 nan 0.000 0.466 401 N N 4.740 123.391 118.700 -0.081 0.000 2.714 401 N HA -0.124 4.616 4.740 -0.000 0.000 0.253 401 N C -1.322 174.054 175.510 -0.223 0.000 1.024 401 N CA 0.849 53.812 53.050 -0.144 0.000 0.726 401 N CB -0.200 38.226 38.487 -0.102 0.000 0.908 401 N HN 0.511 nan 8.380 nan 0.000 0.542 402 P HA -0.118 nan 4.420 nan 0.000 0.223 402 P C 1.116 178.157 177.300 -0.431 0.000 1.151 402 P CA 1.433 64.286 63.100 -0.410 0.000 0.787 402 P CB -0.231 31.187 31.700 -0.469 0.000 0.788 403 S N -0.992 114.415 115.700 -0.488 0.000 2.507 403 S HA 0.112 4.582 4.470 -0.000 0.000 0.235 403 S C 1.639 176.185 174.600 -0.090 0.000 0.988 403 S CA 0.608 58.691 58.200 -0.196 0.000 0.944 403 S CB -1.679 61.474 63.200 -0.077 0.000 0.762 403 S HN 0.315 nan 8.310 nan 0.000 0.526 404 G N 1.262 109.990 108.800 -0.120 0.000 2.246 404 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 404 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 404 G C -0.340 174.529 174.900 -0.052 0.000 1.055 404 G CA 0.257 45.308 45.100 -0.081 0.000 0.851 404 G HN 0.569 nan 8.290 nan 0.000 0.500 405 D N -0.571 119.797 120.400 -0.055 0.000 2.423 405 D HA 0.278 4.918 4.640 -0.000 0.000 0.255 405 D C 0.352 176.633 176.300 -0.031 0.000 1.174 405 D CA -0.464 53.515 54.000 -0.034 0.000 1.008 405 D CB 0.521 41.300 40.800 -0.035 0.000 1.101 405 D HN 0.142 nan 8.370 nan 0.000 0.516 406 N N -0.140 118.550 118.700 -0.017 0.000 2.414 406 N HA 0.257 4.997 4.740 -0.000 0.000 0.256 406 N C -1.068 174.439 175.510 -0.004 0.000 1.029 406 N CA -0.234 52.811 53.050 -0.007 0.000 0.948 406 N CB 1.307 39.797 38.487 0.005 0.000 1.102 406 N HN 0.023 nan 8.380 nan 0.000 0.496 407 V N 2.487 122.394 119.914 -0.012 0.000 2.448 407 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 407 V C 0.137 176.257 176.094 0.043 0.000 1.025 407 V CA -0.927 61.371 62.300 -0.002 0.000 0.859 407 V CB 1.412 33.199 31.823 -0.060 0.000 0.988 407 V HN 0.314 nan 8.190 nan 0.000 0.431 408 I N 2.265 122.910 120.570 0.125 0.000 2.385 408 I HA 0.700 4.870 4.170 -0.000 0.000 0.294 408 I C 1.049 177.350 176.117 0.308 0.000 0.988 408 I CA -0.198 61.216 61.300 0.191 0.000 1.265 408 I CB 0.381 38.507 38.000 0.210 0.000 1.388 408 I HN 1.322 nan 8.210 nan 0.000 0.480 409 A N 5.062 128.044 122.820 0.269 0.000 2.687 409 A HA -0.107 4.213 4.320 -0.000 0.000 0.299 409 A C -1.793 175.998 177.584 0.345 0.000 1.497 409 A CA 0.064 52.302 52.037 0.334 0.000 0.751 409 A CB -1.905 17.372 19.000 0.462 0.000 1.048 409 A HN 0.709 nan 8.150 nan 0.000 0.464 410 P HA 0.383 nan 4.420 nan 0.000 0.271 410 P C -0.364 177.124 177.300 0.313 0.000 1.233 410 P CA 0.321 63.502 63.100 0.135 0.000 0.764 410 P CB 1.155 32.786 31.700 -0.114 0.000 0.825 411 V N 5.198 125.290 119.914 0.296 0.000 2.577 411 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 411 V C 0.044 176.339 176.094 0.335 0.000 1.042 411 V CA -0.832 61.657 62.300 0.316 0.000 0.872 411 V CB 1.901 33.871 31.823 0.245 0.000 0.998 411 V HN 0.399 nan 8.190 nan 0.000 0.423 412 L N 5.449 126.849 121.223 0.294 0.000 2.282 412 L HA 0.838 5.178 4.340 -0.000 0.000 0.288 412 L C 0.398 177.361 176.870 0.155 0.000 1.033 412 L CA 0.470 55.456 54.840 0.243 0.000 0.807 412 L CB 1.818 44.038 42.059 0.268 0.000 1.209 412 L HN 0.901 nan 8.230 nan 0.000 0.423 413 T N 1.390 116.014 114.554 0.116 0.000 2.918 413 T HA 0.860 5.210 4.350 -0.000 0.000 0.286 413 T C -0.024 174.455 174.700 -0.369 0.000 1.026 413 T CA -0.430 61.621 62.100 -0.082 0.000 1.031 413 T CB 1.667 70.544 68.868 0.015 0.000 1.046 413 T HN 0.858 nan 8.240 nan 0.000 0.479 414 G N 1.942 110.182 108.800 -0.933 0.000 2.544 414 G HA2 0.597 4.557 3.960 -0.000 0.000 0.313 414 G HA3 0.597 4.557 3.960 -0.000 0.000 0.313 414 G C -0.913 173.719 174.900 -0.445 0.000 1.316 414 G CA -0.786 43.714 45.100 -0.999 0.000 0.944 414 G HN 0.773 nan 8.290 nan 0.000 0.489 415 N N 0.962 119.553 118.700 -0.182 0.000 2.469 415 N HA 0.450 5.190 4.740 -0.000 0.000 0.286 415 N C -0.395 175.105 175.510 -0.017 0.000 1.275 415 N CA -0.702 52.309 53.050 -0.064 0.000 0.790 415 N CB 2.170 40.632 38.487 -0.043 0.000 1.446 415 N HN 0.264 nan 8.380 nan 0.000 0.501 416 L N 0.777 122.002 121.223 0.004 0.000 2.436 416 L HA 0.259 4.598 4.340 -0.000 0.000 0.265 416 L C 1.056 177.914 176.870 -0.020 0.000 1.168 416 L CA -0.271 54.569 54.840 0.001 0.000 0.815 416 L CB 0.367 42.434 42.059 0.013 0.000 1.109 416 L HN 0.336 nan 8.230 nan 0.000 0.462 417 K N 2.904 123.283 120.400 -0.034 0.000 2.412 417 K HA 0.195 4.515 4.320 -0.000 0.000 0.281 417 K C -2.247 174.331 176.600 -0.036 0.000 1.027 417 K CA -1.472 54.786 56.287 -0.048 0.000 0.989 417 K CB 0.732 33.191 32.500 -0.068 0.000 0.935 417 K HN 0.210 nan 8.250 nan 0.000 0.475 418 P HA 0.021 nan 4.420 nan 0.000 0.269 418 P C -0.047 177.235 177.300 -0.030 0.000 1.215 418 P CA 0.693 63.777 63.100 -0.027 0.000 0.780 418 P CB 0.272 31.956 31.700 -0.026 0.000 0.898 419 N N -1.436 117.251 118.700 -0.022 0.000 2.690 419 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 419 N C 0.425 175.920 175.510 -0.025 0.000 1.125 419 N CA 1.806 54.843 53.050 -0.022 0.000 0.794 419 N CB -2.669 35.804 38.487 -0.024 0.000 1.152 419 N HN 0.867 nan 8.380 nan 0.000 0.571 420 T N -5.316 109.221 114.554 -0.028 0.000 2.912 420 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 420 T C 0.305 174.996 174.700 -0.015 0.000 0.989 420 T CA 0.611 62.694 62.100 -0.027 0.000 0.995 420 T CB 1.708 70.553 68.868 -0.038 0.000 1.077 420 T HN 1.072 nan 8.240 nan 0.000 0.531 421 D N 0.624 121.019 120.400 -0.009 0.000 2.943 421 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 421 D C 0.552 176.855 176.300 0.006 0.000 1.231 421 D CA -0.470 53.530 54.000 0.001 0.000 0.979 421 D CB -0.413 40.390 40.800 0.005 0.000 1.053 421 D HN 0.684 nan 8.370 nan 0.000 0.504 422 S N 0.490 116.191 115.700 0.001 0.000 2.552 422 S HA 0.021 4.490 4.470 -0.000 0.000 0.289 422 S C 1.383 175.997 174.600 0.024 0.000 1.304 422 S CA 0.198 58.400 58.200 0.003 0.000 1.063 422 S CB 0.375 63.571 63.200 -0.007 0.000 0.848 422 S HN 0.669 nan 8.310 nan 0.000 0.499 423 N N 3.396 122.115 118.700 0.032 0.000 2.336 423 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 423 N C 0.136 175.700 175.510 0.091 0.000 1.113 423 N CA 0.155 53.240 53.050 0.058 0.000 0.858 423 N CB -0.351 38.175 38.487 0.065 0.000 0.970 423 N HN 0.512 nan 8.380 nan 0.000 0.471 424 A N 0.704 123.577 122.820 0.088 0.000 2.407 424 A HA 0.518 4.838 4.320 -0.000 0.000 0.248 424 A C -0.279 177.416 177.584 0.184 0.000 1.082 424 A CA -0.368 51.776 52.037 0.177 0.000 0.785 424 A CB 0.225 19.309 19.000 0.139 0.000 1.020 424 A HN 0.350 nan 8.150 nan 0.000 0.489 425 L N 2.621 123.988 121.223 0.240 0.000 2.343 425 L HA 0.477 4.816 4.340 -0.000 0.000 0.278 425 L C -1.004 175.976 176.870 0.184 0.000 0.996 425 L CA -0.059 54.878 54.840 0.162 0.000 0.831 425 L CB 1.292 43.424 42.059 0.123 0.000 1.232 425 L HN 0.593 nan 8.230 nan 0.000 0.413 426 I N 3.653 124.320 120.570 0.163 0.000 2.448 426 I HA 0.371 4.540 4.170 -0.000 0.000 0.281 426 I C -1.085 175.104 176.117 0.121 0.000 1.027 426 I CA -0.262 61.169 61.300 0.218 0.000 1.111 426 I CB 1.457 39.656 38.000 0.331 0.000 1.236 426 I HN 0.633 nan 8.210 nan 0.000 0.452 427 D N 2.730 123.068 120.400 -0.104 0.000 2.738 427 D HA 0.264 4.904 4.640 -0.000 0.000 0.308 427 D C 0.415 176.085 176.300 -1.050 0.000 1.311 427 D CA -0.475 53.212 54.000 -0.521 0.000 0.799 427 D CB 0.935 41.583 40.800 -0.255 0.000 1.332 427 D HN 0.162 nan 8.370 nan 0.000 0.441 428 Q N -1.510 117.609 119.800 -1.135 0.000 2.369 428 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 428 Q C 2.065 177.817 176.000 -0.413 0.000 0.963 428 Q CA 2.615 57.835 55.803 -0.971 0.000 0.894 428 Q CB -1.209 27.246 28.738 -0.473 0.000 0.965 428 Q HN 0.683 nan 8.270 nan 0.000 0.475 429 Q N -0.108 119.490 119.800 -0.336 0.000 2.349 429 Q HA 0.106 4.446 4.340 -0.000 0.000 0.209 429 Q C 1.789 177.663 176.000 -0.211 0.000 0.920 429 Q CA 1.022 56.696 55.803 -0.214 0.000 0.901 429 Q CB -0.221 28.406 28.738 -0.186 0.000 1.021 429 Q HN 0.876 nan 8.270 nan 0.000 0.519 430 N N -0.512 118.063 118.700 -0.209 0.000 2.388 430 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 430 N C -0.169 175.360 175.510 0.033 0.000 1.062 430 N CA 0.809 53.763 53.050 -0.161 0.000 0.895 430 N CB 1.093 39.524 38.487 -0.094 0.000 1.018 430 N HN 0.332 nan 8.380 nan 0.000 0.456 431 T N -0.540 114.004 114.554 -0.016 0.000 2.797 431 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 431 T C -0.638 174.117 174.700 0.091 0.000 0.991 431 T CA -0.659 61.487 62.100 0.078 0.000 0.979 431 T CB 1.917 70.938 68.868 0.254 0.000 0.943 431 T HN -0.154 nan 8.240 nan 0.000 0.444 432 S N 2.623 118.346 115.700 0.037 0.000 2.500 432 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 432 S C -0.998 173.571 174.600 -0.051 0.000 1.092 432 S CA -0.726 57.484 58.200 0.017 0.000 1.030 432 S CB 0.251 63.452 63.200 0.001 0.000 1.031 432 S HN 0.565 nan 8.310 nan 0.000 0.483 433 I N 3.847 124.363 120.570 -0.090 0.000 2.533 433 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 433 I C -0.330 175.694 176.117 -0.155 0.000 1.056 433 I CA -0.475 60.718 61.300 -0.178 0.000 1.057 433 I CB 2.233 40.013 38.000 -0.367 0.000 1.240 433 I HN 0.489 nan 8.210 nan 0.000 0.423 434 K N 4.603 124.923 120.400 -0.133 0.000 2.328 434 K HA 0.861 5.181 4.320 -0.000 0.000 0.246 434 K C -1.507 174.938 176.600 -0.260 0.000 0.955 434 K CA -0.941 55.214 56.287 -0.219 0.000 0.817 434 K CB 3.163 35.539 32.500 -0.206 0.000 1.208 434 K HN 0.255 nan 8.250 nan 0.000 0.432 435 V N 2.337 121.985 119.914 -0.444 0.000 2.638 435 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 435 V C -1.546 174.351 176.094 -0.328 0.000 1.052 435 V CA -0.957 61.207 62.300 -0.226 0.000 0.885 435 V CB 1.207 32.941 31.823 -0.148 0.000 0.999 435 V HN 0.653 nan 8.190 nan 0.000 0.424 436 Y N 1.878 122.245 120.300 0.111 0.000 2.442 436 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 436 Y C 0.077 176.014 175.900 0.061 0.000 0.976 436 Y CA -0.844 57.304 58.100 0.079 0.000 1.040 436 Y CB 2.082 40.542 38.460 0.000 0.000 1.228 436 Y HN 0.506 nan 8.280 nan 0.000 0.451 437 K N 2.785 123.274 120.400 0.148 0.000 2.297 437 K HA 0.706 5.026 4.320 -0.000 0.000 0.286 437 K C -0.396 176.112 176.600 -0.154 0.000 1.053 437 K CA -0.227 55.921 56.287 -0.231 0.000 0.940 437 K CB 0.353 32.767 32.500 -0.143 0.000 1.019 437 K HN 0.731 nan 8.250 nan 0.000 0.475 441 A N -0.116 122.668 122.820 -0.061 0.000 2.042 441 A HA 0.205 4.524 4.320 -0.000 0.000 0.222 441 A C 2.643 180.198 177.584 -0.049 0.000 1.167 441 A CA 2.763 54.746 52.037 -0.089 0.000 0.649 441 A CB -0.624 nan 19.000 nan 0.000 0.809 441 A HN 1.695 nan 8.150 nan 0.000 0.457 442 A N -0.167 122.644 122.820 -0.016 0.000 2.014 442 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 442 A C 1.442 179.034 177.584 0.013 0.000 1.163 442 A CA 1.533 53.574 52.037 0.007 0.000 0.652 442 A CB -0.406 18.599 19.000 0.008 0.000 0.808 442 A HN 0.447 nan 8.150 nan 0.000 0.449 443 D N -0.139 120.270 120.400 0.014 0.000 2.378 443 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 443 D C 0.379 176.730 176.300 0.084 0.000 1.012 443 D CA 0.329 54.352 54.000 0.038 0.000 0.905 443 D CB -0.198 40.608 40.800 0.011 0.000 0.895 443 D HN 0.417 nan 8.370 nan 0.000 0.532 444 L N 0.798 122.027 121.223 0.010 0.000 2.375 444 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 444 L C 0.951 177.845 176.870 0.040 0.000 1.107 444 L CA -0.643 54.156 54.840 -0.069 0.000 0.806 444 L CB 1.093 42.922 42.059 -0.384 0.000 1.146 444 L HN -0.089 nan 8.230 nan 0.000 0.447 445 S N 0.385 116.143 115.700 0.097 0.000 2.652 445 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 445 S C 0.465 175.150 174.600 0.141 0.000 1.243 445 S CA -0.794 57.482 58.200 0.127 0.000 0.999 445 S CB 1.592 64.889 63.200 0.162 0.000 0.973 445 S HN 0.666 nan 8.310 nan 0.000 0.544 446 E N 0.616 120.890 120.200 0.123 0.000 2.250 446 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 446 E C 1.905 178.455 176.600 -0.084 0.000 0.986 446 E CA 0.819 57.319 56.400 0.166 0.000 0.849 446 E CB -0.072 29.760 29.700 0.221 0.000 0.797 446 E HN 0.830 nan 8.360 nan 0.000 0.482 447 S N -0.152 115.248 115.700 -0.499 0.000 2.507 447 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 447 S C 0.675 175.343 174.600 0.112 0.000 0.988 447 S CA 0.456 58.178 58.200 -0.797 0.000 0.944 447 S CB -0.524 62.342 63.200 -0.557 0.000 0.762 447 S HN 0.481 nan 8.310 nan 0.000 0.526 448 Y N -2.013 118.241 120.300 -0.077 0.000 4.929 448 Y HA -0.273 4.277 4.550 -0.000 0.000 0.253 448 Y C 0.461 176.389 175.900 0.046 0.000 0.946 448 Y CA 0.266 58.316 58.100 -0.083 0.000 1.905 448 Y CB -2.374 35.911 38.460 -0.291 0.000 1.400 448 Y HN 0.488 nan 8.280 nan 0.000 0.531 449 F N 1.778 121.782 119.950 0.090 0.000 2.612 449 F HA 0.374 4.901 4.527 -0.000 0.000 0.389 449 F C 0.375 176.217 175.800 0.070 0.000 1.055 449 F CA 0.082 58.126 58.000 0.072 0.000 1.232 449 F CB 0.214 39.252 39.000 0.062 0.000 1.044 449 F HN -0.028 nan 8.300 nan 0.000 0.560 450 V N 5.024 124.558 119.914 -0.634 0.000 2.789 450 V HA 0.453 4.572 4.120 -0.000 0.000 0.311 450 V C -1.096 174.652 176.094 -0.577 0.000 1.073 450 V CA -1.296 60.764 62.300 -0.401 0.000 0.921 450 V CB 2.102 33.791 31.823 -0.224 0.000 1.009 450 V HN 0.689 nan 8.190 nan 0.000 0.426 451 N N 5.792 124.350 118.700 -0.237 0.000 2.527 451 N HA 0.495 5.235 4.740 -0.000 0.000 0.236 451 N C -2.272 173.212 175.510 -0.043 0.000 0.999 451 N CA -2.021 50.937 53.050 -0.153 0.000 0.935 451 N CB 1.718 40.180 38.487 -0.042 0.000 1.132 451 N HN 0.537 nan 8.380 nan 0.000 0.511 452 P HA -0.013 nan 4.420 nan 0.000 0.229 452 P C 1.089 178.254 177.300 -0.225 0.000 1.160 452 P CA 0.812 63.672 63.100 -0.400 0.000 0.777 452 P CB 0.266 31.420 31.700 -0.909 0.000 0.814 453 E N 0.351 120.486 120.200 -0.110 0.000 2.401 453 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 453 E C 1.492 178.041 176.600 -0.086 0.000 1.023 453 E CA 1.078 57.452 56.400 -0.043 0.000 0.859 453 E CB -1.542 28.139 29.700 -0.032 0.000 0.780 453 E HN 0.293 nan 8.360 nan 0.000 0.523 454 N N -1.090 117.499 118.700 -0.186 0.000 2.398 454 N HA 0.211 4.951 4.740 -0.000 0.000 0.188 454 N C -0.883 174.199 175.510 -0.714 0.000 1.122 454 N CA 0.092 52.863 53.050 -0.465 0.000 0.866 454 N CB 0.112 38.216 38.487 -0.638 0.000 0.970 454 N HN 0.431 nan 8.380 nan 0.000 0.462 455 F N -0.011 119.884 119.950 -0.092 0.000 2.611 455 F HA 0.319 4.846 4.527 -0.000 0.000 0.324 455 F C 0.658 176.506 175.800 0.080 0.000 1.061 455 F CA -1.246 56.730 58.000 -0.039 0.000 0.954 455 F CB 1.266 40.215 39.000 -0.085 0.000 1.301 455 F HN -0.260 nan 8.300 nan 0.000 0.482 456 E N 1.737 122.103 120.200 0.276 0.000 2.217 456 E HA -0.034 4.316 4.350 -0.000 0.000 0.279 456 E C -1.020 175.739 176.600 0.264 0.000 1.068 456 E CA -0.320 56.204 56.400 0.206 0.000 0.882 456 E CB 0.474 30.245 29.700 0.117 0.000 1.039 456 E HN 0.439 nan 8.360 nan 0.000 0.418 457 D N 4.243 124.779 120.400 0.226 0.000 2.346 457 D HA -0.009 4.631 4.640 -0.000 0.000 0.260 457 D C 0.312 176.600 176.300 -0.019 0.000 1.252 457 D CA -0.104 53.911 54.000 0.024 0.000 0.895 457 D CB 0.894 41.708 40.800 0.024 0.000 1.097 457 D HN 0.256 nan 8.370 nan 0.000 0.489 458 V N 1.398 121.282 119.914 -0.050 0.000 2.988 458 V HA 0.167 4.287 4.120 -0.000 0.000 0.356 458 V C 1.499 177.560 176.094 -0.056 0.000 1.380 458 V CA -0.314 61.991 62.300 0.007 0.000 1.184 458 V CB -0.002 31.896 31.823 0.125 0.000 1.204 458 V HN 0.362 nan 8.190 nan 0.000 0.530 459 T N 1.423 115.890 114.554 -0.146 0.000 2.720 459 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 459 T C 2.157 176.790 174.700 -0.113 0.000 1.037 459 T CA 2.700 64.698 62.100 -0.169 0.000 1.144 459 T CB -0.498 68.246 68.868 -0.207 0.000 0.864 459 T HN 0.888 nan 8.240 nan 0.000 0.444 460 N N 0.876 119.529 118.700 -0.077 0.000 2.459 460 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 460 N C 2.016 177.500 175.510 -0.043 0.000 1.046 460 N CA 1.506 54.524 53.050 -0.054 0.000 0.904 460 N CB -0.511 37.955 38.487 -0.035 0.000 0.964 460 N HN 0.596 nan 8.380 nan 0.000 0.444 461 S N -1.294 114.384 115.700 -0.036 0.000 2.503 461 S HA 0.471 4.941 4.470 -0.000 0.000 0.217 461 S C 0.969 175.545 174.600 -0.040 0.000 0.999 461 S CA 0.563 58.753 58.200 -0.017 0.000 0.914 461 S CB -0.864 62.348 63.200 0.021 0.000 0.782 461 S HN 0.807 nan 8.310 nan 0.000 0.520 462 V N 1.569 121.427 119.914 -0.093 0.000 2.973 462 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 462 V C -0.335 175.659 176.094 -0.167 0.000 1.066 462 V CA -1.314 60.882 62.300 -0.173 0.000 1.021 462 V CB 0.721 32.356 31.823 -0.312 0.000 1.076 462 V HN 0.329 nan 8.190 nan 0.000 0.462 463 N N 3.100 121.686 118.700 -0.190 0.000 2.444 463 N HA 0.645 5.385 4.740 -0.000 0.000 0.262 463 N C -1.313 174.085 175.510 -0.187 0.000 0.974 463 N CA 0.103 53.066 53.050 -0.146 0.000 0.933 463 N CB 1.946 40.371 38.487 -0.103 0.000 1.137 463 N HN 0.639 nan 8.380 nan 0.000 0.498 464 I N 1.732 122.197 120.570 -0.176 0.000 2.382 464 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 464 I C 0.373 176.343 176.117 -0.244 0.000 1.002 464 I CA -0.453 60.703 61.300 -0.241 0.000 1.135 464 I CB 1.610 39.447 38.000 -0.271 0.000 1.288 464 I HN 0.415 nan 8.210 nan 0.000 0.448 465 T N 1.681 116.054 114.554 -0.301 0.000 2.864 465 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 465 T C -0.713 173.723 174.700 -0.440 0.000 1.082 465 T CA -0.710 61.257 62.100 -0.222 0.000 1.009 465 T CB 1.716 70.550 68.868 -0.056 0.000 1.234 465 T HN 0.172 nan 8.240 nan 0.000 0.526 466 F N 1.456 121.431 119.950 0.043 0.000 2.552 466 F HA 0.407 4.934 4.527 -0.000 0.000 0.369 466 F C -1.793 174.027 175.800 0.033 0.000 1.112 466 F CA -1.959 56.077 58.000 0.059 0.000 1.129 466 F CB 1.864 40.901 39.000 0.063 0.000 1.360 466 F HN 0.431 nan 8.300 nan 0.000 0.473 467 P HA 0.140 nan 4.420 nan 0.000 0.245 467 P C -0.641 176.702 177.300 0.072 0.000 1.203 467 P CA 0.549 63.697 63.100 0.079 0.000 0.792 467 P CB 0.553 32.270 31.700 0.030 0.000 0.997 468 N N -0.743 118.011 118.700 0.089 0.000 2.697 468 N HA 0.408 5.148 4.740 -0.000 0.000 0.272 468 N C -3.014 172.546 175.510 0.083 0.000 1.381 468 N CA -2.094 50.996 53.050 0.068 0.000 0.797 468 N CB 0.709 39.223 38.487 0.045 0.000 1.523 468 N HN -0.273 nan 8.380 nan 0.000 0.518 469 P HA 0.111 nan 4.420 nan 0.000 0.262 469 P C -0.975 176.367 177.300 0.070 0.000 1.199 469 P CA 0.603 63.736 63.100 0.055 0.000 0.763 469 P CB -0.179 31.543 31.700 0.036 0.000 0.790 470 N N 0.435 119.190 118.700 0.091 0.000 2.758 470 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 470 N C -0.363 175.222 175.510 0.126 0.000 1.076 470 N CA 0.576 53.694 53.050 0.113 0.000 0.696 470 N CB -0.845 37.690 38.487 0.081 0.000 0.979 470 N HN 0.577 nan 8.380 nan 0.000 0.550 471 Q N 0.922 120.825 119.800 0.171 0.000 2.309 471 Q HA 0.392 4.732 4.340 -0.000 0.000 0.273 471 Q C -1.392 174.740 176.000 0.221 0.000 1.040 471 Q CA -0.956 54.910 55.803 0.105 0.000 0.834 471 Q CB 1.426 30.186 28.738 0.037 0.000 1.345 471 Q HN 0.326 nan 8.270 nan 0.000 0.414 472 Y N 0.701 121.055 120.300 0.090 0.000 2.496 472 Y HA 0.750 5.300 4.550 -0.000 0.000 0.331 472 Y C -1.106 174.696 175.900 -0.164 0.000 1.140 472 Y CA -0.985 57.006 58.100 -0.181 0.000 1.166 472 Y CB 1.527 39.838 38.460 -0.248 0.000 1.249 472 Y HN 0.455 nan 8.280 nan 0.000 0.479 473 K N 2.136 122.525 120.400 -0.019 0.000 2.468 473 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 473 K C -2.295 174.273 176.600 -0.053 0.000 0.932 473 K CA -0.840 55.439 56.287 -0.014 0.000 0.794 473 K CB 2.356 34.821 32.500 -0.058 0.000 1.241 473 K HN 0.744 nan 8.250 nan 0.000 0.428 474 V N 3.707 123.595 119.914 -0.043 0.000 2.444 474 V HA 0.329 4.448 4.120 -0.000 0.000 0.294 474 V C -0.836 175.082 176.094 -0.294 0.000 1.022 474 V CA -0.763 61.393 62.300 -0.241 0.000 0.850 474 V CB 1.563 33.172 31.823 -0.358 0.000 0.992 474 V HN 0.791 nan 8.190 nan 0.000 0.426 475 E N 4.094 124.121 120.200 -0.289 0.000 2.171 475 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 475 E C -1.054 175.377 176.600 -0.280 0.000 0.916 475 E CA -0.452 55.846 56.400 -0.170 0.000 0.774 475 E CB 1.978 31.648 29.700 -0.050 0.000 1.128 475 E HN 0.501 nan 8.360 nan 0.000 0.403 480 D N -0.303 120.124 120.400 0.044 0.000 2.363 480 D HA 0.388 5.027 4.640 -0.000 0.000 0.214 480 D C 0.597 176.923 176.300 0.045 0.000 1.093 480 D CA 1.347 55.369 54.000 0.037 0.000 0.837 480 D CB -0.002 nan 40.800 nan 0.000 0.948 480 D HN 0.579 nan 8.370 nan 0.000 0.507 481 D N -2.242 118.192 120.400 0.056 0.000 3.076 481 D HA -0.089 4.551 4.640 -0.000 0.000 0.218 481 D C 0.584 176.931 176.300 0.078 0.000 1.156 481 D CA 1.865 55.908 54.000 0.073 0.000 0.921 481 D CB -1.563 39.279 40.800 0.071 0.000 1.113 481 D HN 1.056 nan 8.370 nan 0.000 0.418 482 Q N -0.410 119.425 119.800 0.058 0.000 2.433 482 Q HA 0.796 5.136 4.340 -0.000 0.000 0.279 482 Q C 0.234 176.244 176.000 0.018 0.000 1.105 482 Q CA -0.339 55.489 55.803 0.041 0.000 0.815 482 Q CB 1.288 30.049 28.738 0.039 0.000 1.403 482 Q HN 0.743 nan 8.270 nan 0.000 0.435 483 I N -1.758 118.799 120.570 -0.022 0.000 2.740 483 I HA 0.881 5.051 4.170 -0.000 0.000 0.303 483 I C 0.445 176.566 176.117 0.006 0.000 1.044 483 I CA -0.375 60.926 61.300 0.003 0.000 1.064 483 I CB 2.895 40.849 38.000 -0.076 0.000 1.249 483 I HN 0.700 nan 8.210 nan 0.000 0.433 484 T N -0.893 113.674 114.554 0.023 0.000 3.087 484 T HA 0.197 4.547 4.350 -0.000 0.000 0.283 484 T C 0.540 175.216 174.700 -0.040 0.000 0.956 484 T CA 0.440 62.534 62.100 -0.010 0.000 0.894 484 T CB -0.256 68.609 68.868 -0.005 0.000 1.160 484 T HN 0.919 nan 8.240 nan 0.000 0.532 485 T N 0.244 114.762 114.554 -0.059 0.000 2.916 485 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 485 T C -3.381 171.193 174.700 -0.211 0.000 1.055 485 T CA -2.259 59.747 62.100 -0.157 0.000 1.009 485 T CB 2.092 70.816 68.868 -0.240 0.000 1.118 485 T HN -0.162 nan 8.240 nan 0.000 0.497 486 P HA 0.373 nan 4.420 nan 0.000 0.274 486 P C -1.340 175.722 177.300 -0.398 0.000 1.237 486 P CA -0.324 62.632 63.100 -0.240 0.000 0.793 486 P CB 0.137 31.662 31.700 -0.291 0.000 0.977 487 Y N -0.293 119.923 120.300 -0.141 0.000 2.485 487 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 487 Y C 0.384 176.232 175.900 -0.087 0.000 0.998 487 Y CA -0.834 57.235 58.100 -0.052 0.000 1.059 487 Y CB 1.431 39.960 38.460 0.115 0.000 1.234 487 Y HN 0.111 nan 8.280 nan 0.000 0.461 488 I N 3.438 124.019 120.570 0.018 0.000 2.315 488 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 488 I C -0.866 175.375 176.117 0.207 0.000 1.006 488 I CA -0.599 60.716 61.300 0.024 0.000 1.265 488 I CB 0.756 38.618 38.000 -0.230 0.000 1.387 488 I HN 0.223 nan 8.210 nan 0.000 0.475 489 V N 7.737 127.767 119.914 0.194 0.000 2.370 489 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 489 V C 0.013 176.188 176.094 0.135 0.000 1.029 489 V CA -0.618 61.775 62.300 0.154 0.000 0.870 489 V CB 1.681 33.584 31.823 0.133 0.000 0.984 489 V HN 0.369 nan 8.190 nan 0.000 0.451 490 V N 6.075 126.063 119.914 0.123 0.000 2.384 490 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 490 V C -0.171 175.938 176.094 0.025 0.000 1.020 490 V CA -0.543 61.820 62.300 0.106 0.000 0.850 490 V CB 1.929 33.851 31.823 0.166 0.000 0.987 490 V HN 0.617 nan 8.190 nan 0.000 0.436 491 V N 5.137 125.069 119.914 0.029 0.000 2.370 491 V HA 0.441 4.561 4.120 -0.000 0.000 0.283 491 V C 0.031 176.111 176.094 -0.024 0.000 1.023 491 V CA -0.730 61.557 62.300 -0.021 0.000 0.857 491 V CB 1.537 33.406 31.823 0.078 0.000 0.985 491 V HN 0.816 nan 8.190 nan 0.000 0.443 492 N N 3.883 122.530 118.700 -0.088 0.000 2.501 492 N HA 0.549 5.289 4.740 -0.000 0.000 0.245 492 N C 0.126 175.471 175.510 -0.274 0.000 0.974 492 N CA 0.048 53.000 53.050 -0.164 0.000 0.941 492 N CB 2.474 40.907 38.487 -0.091 0.000 1.122 492 N HN 0.861 nan 8.380 nan 0.000 0.507 493 G N 0.616 109.019 108.800 -0.662 0.000 3.175 493 G HA2 0.478 4.438 3.960 -0.000 0.000 0.255 493 G HA3 0.478 4.438 3.960 -0.000 0.000 0.255 493 G C -1.133 173.401 174.900 -0.610 0.000 1.352 493 G CA -0.190 44.499 45.100 -0.685 0.000 1.037 493 G HN 0.507 nan 8.290 nan 0.000 0.556 494 H N -1.283 117.614 119.070 -0.287 0.000 2.679 494 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 494 H C 0.078 175.506 175.328 0.167 0.000 1.162 494 H CA -0.577 55.441 56.048 -0.050 0.000 1.181 494 H CB 2.159 31.907 29.762 -0.023 0.000 1.693 494 H HN 0.563 nan 8.280 nan 0.000 0.538 495 I N -0.884 119.846 120.570 0.267 0.000 2.750 495 I HA 0.493 4.662 4.170 -0.000 0.000 0.308 495 I C -0.805 175.411 176.117 0.166 0.000 1.016 495 I CA -0.802 60.641 61.300 0.238 0.000 1.098 495 I CB 2.239 40.358 38.000 0.198 0.000 1.279 495 I HN 0.432 nan 8.210 nan 0.000 0.454 496 D N 6.106 126.581 120.400 0.125 0.000 2.280 496 D HA 0.394 5.034 4.640 -0.000 0.000 0.236 496 D C -1.916 174.423 176.300 0.066 0.000 1.082 496 D CA -2.415 51.637 54.000 0.086 0.000 0.834 496 D CB 1.936 42.779 40.800 0.071 0.000 1.100 496 D HN 0.375 nan 8.370 nan 0.000 0.486 497 P HA 0.072 nan 4.420 nan 0.000 0.245 497 P C 0.278 177.595 177.300 0.028 0.000 1.206 497 P CA 0.206 63.328 63.100 0.037 0.000 0.781 497 P CB 0.570 32.288 31.700 0.030 0.000 0.994 498 N N -0.704 118.013 118.700 0.029 0.000 2.280 498 N HA 0.015 4.754 4.740 -0.000 0.000 0.192 498 N C 0.625 176.149 175.510 0.023 0.000 1.109 498 N CA 0.236 53.299 53.050 0.022 0.000 0.855 498 N CB 0.139 38.637 38.487 0.018 0.000 0.974 498 N HN 0.066 nan 8.380 nan 0.000 0.482 499 S N 0.604 116.322 115.700 0.030 0.000 2.580 499 S HA 0.354 4.824 4.470 -0.000 0.000 0.274 499 S C 1.234 175.851 174.600 0.029 0.000 1.329 499 S CA -0.165 58.053 58.200 0.030 0.000 1.036 499 S CB 1.207 64.430 63.200 0.038 0.000 0.919 499 S HN 0.381 nan 8.310 nan 0.000 0.515 500 K N 3.008 123.423 120.400 0.025 0.000 2.400 500 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 500 K C 0.951 177.569 176.600 0.029 0.000 1.033 500 K CA 0.649 56.950 56.287 0.024 0.000 1.021 500 K CB -0.724 31.786 32.500 0.018 0.000 0.808 500 K HN 0.855 nan 8.250 nan 0.000 0.505 501 G N -0.197 108.620 108.800 0.029 0.000 2.537 501 G HA2 0.466 4.426 3.960 -0.000 0.000 0.297 501 G HA3 0.466 4.426 3.960 -0.000 0.000 0.297 501 G C -0.885 174.044 174.900 0.048 0.000 1.310 501 G CA -0.299 44.818 45.100 0.028 0.000 1.027 501 G HN 0.272 nan 8.290 nan 0.000 0.505 502 D N -1.502 118.925 120.400 0.044 0.000 2.592 502 D HA 0.276 4.916 4.640 -0.000 0.000 0.259 502 D C -0.292 176.023 176.300 0.025 0.000 1.144 502 D CA -0.573 53.473 54.000 0.077 0.000 1.080 502 D CB 1.983 42.834 40.800 0.087 0.000 1.225 502 D HN 0.133 nan 8.370 nan 0.000 0.619 503 L N 1.093 122.329 121.223 0.021 0.000 2.597 503 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 503 L C -0.580 176.227 176.870 -0.106 0.000 1.157 503 L CA 0.303 55.102 54.840 -0.069 0.000 0.928 503 L CB -0.680 41.317 42.059 -0.104 0.000 1.216 503 L HN 0.374 nan 8.230 nan 0.000 0.481 504 A N 6.991 129.751 122.820 -0.100 0.000 2.446 504 A HA 0.715 5.035 4.320 -0.000 0.000 0.282 504 A C -1.211 176.322 177.584 -0.085 0.000 1.102 504 A CA -0.548 51.432 52.037 -0.095 0.000 0.737 504 A CB 0.649 19.606 19.000 -0.073 0.000 1.212 504 A HN 0.612 nan 8.150 nan 0.000 0.434 505 L N 1.367 122.537 121.223 -0.087 0.000 2.341 505 L HA 0.736 5.076 4.340 -0.000 0.000 0.267 505 L C 0.173 177.020 176.870 -0.038 0.000 1.009 505 L CA -0.818 53.990 54.840 -0.054 0.000 0.819 505 L CB 2.351 44.381 42.059 -0.047 0.000 1.323 505 L HN 0.796 nan 8.230 nan 0.000 0.425 506 R N 0.901 121.386 120.500 -0.025 0.000 2.451 506 R HA 0.516 4.856 4.340 -0.000 0.000 0.307 506 R C -1.366 174.932 176.300 -0.003 0.000 0.965 506 R CA -0.225 55.864 56.100 -0.019 0.000 0.865 506 R CB 1.680 31.955 30.300 -0.041 0.000 1.174 506 R HN 0.698 nan 8.270 nan 0.000 0.455 507 S N 2.261 117.997 115.700 0.059 0.000 2.442 507 S HA 0.378 4.848 4.470 -0.000 0.000 0.297 507 S C -0.729 173.898 174.600 0.045 0.000 1.131 507 S CA -0.545 57.688 58.200 0.055 0.000 1.092 507 S CB 1.912 65.196 63.200 0.140 0.000 0.998 507 S HN 0.546 nan 8.310 nan 0.000 0.478 508 T N 3.520 118.074 114.554 0.001 0.000 2.792 508 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 508 T C -0.704 173.949 174.700 -0.078 0.000 0.990 508 T CA -0.514 61.535 62.100 -0.086 0.000 0.960 508 T CB 0.996 69.758 68.868 -0.177 0.000 0.939 508 T HN 0.373 nan 8.240 nan 0.000 0.439 509 L N 4.507 125.638 121.223 -0.153 0.000 2.275 509 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 509 L C -1.605 175.053 176.870 -0.354 0.000 1.046 509 L CA -0.541 54.229 54.840 -0.117 0.000 0.805 509 L CB 0.035 42.063 42.059 -0.051 0.000 1.193 509 L HN 0.589 nan 8.230 nan 0.000 0.426 510 Y N 3.762 123.932 120.300 -0.216 0.000 2.429 510 Y HA 0.856 5.406 4.550 -0.000 0.000 0.342 510 Y C 0.717 176.192 175.900 -0.708 0.000 1.004 510 Y CA -0.005 57.749 58.100 -0.576 0.000 1.075 510 Y CB 2.351 40.499 38.460 -0.521 0.000 1.214 510 Y HN 0.801 nan 8.280 nan 0.000 0.455 511 G N 0.586 108.793 108.800 -0.989 0.000 2.320 511 G HA2 0.317 4.276 3.960 -0.000 0.000 0.296 511 G HA3 0.317 4.276 3.960 -0.000 0.000 0.296 511 G C -2.483 172.129 174.900 -0.482 0.000 1.306 511 G CA -0.932 43.788 45.100 -0.633 0.000 0.836 511 G HN 0.294 nan 8.290 nan 0.000 0.517 512 Y N 1.214 121.572 120.300 0.096 0.000 2.457 512 Y HA 0.523 5.073 4.550 -0.000 0.000 0.333 512 Y C 1.085 177.012 175.900 0.045 0.000 1.119 512 Y CA -0.564 57.625 58.100 0.148 0.000 1.143 512 Y CB 1.686 40.290 38.460 0.240 0.000 1.230 512 Y HN 0.782 nan 8.280 nan 0.000 0.469 513 N N -0.883 117.952 118.700 0.224 0.000 2.645 513 N HA 0.072 4.812 4.740 -0.000 0.000 0.308 513 N C 0.840 176.408 175.510 0.096 0.000 1.335 513 N CA 0.185 53.296 53.050 0.101 0.000 0.909 513 N CB -0.150 38.352 38.487 0.026 0.000 1.109 513 N HN 0.529 nan 8.380 nan 0.000 0.555 514 S N -1.195 114.533 115.700 0.048 0.000 2.461 514 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 514 S C 0.802 175.418 174.600 0.027 0.000 1.005 514 S CA 0.239 58.458 58.200 0.031 0.000 0.942 514 S CB -0.487 62.722 63.200 0.016 0.000 0.776 514 S HN 0.532 nan 8.310 nan 0.000 0.514 515 N N 1.965 120.687 118.700 0.037 0.000 2.515 515 N HA 0.079 4.819 4.740 -0.000 0.000 0.191 515 N C 0.498 176.034 175.510 0.044 0.000 1.182 515 N CA 0.585 53.656 53.050 0.035 0.000 0.879 515 N CB -0.489 38.022 38.487 0.040 0.000 0.984 515 N HN 0.539 nan 8.380 nan 0.000 0.453 516 I N -1.114 119.484 120.570 0.048 0.000 6.822 516 I HA -0.252 3.918 4.170 -0.000 0.000 0.126 516 I C 0.208 176.424 176.117 0.165 0.000 1.756 516 I CA -0.284 60.998 61.300 -0.029 0.000 2.250 516 I CB -2.866 35.009 38.000 -0.207 0.000 3.407 516 I HN 0.270 nan 8.210 nan 0.000 0.229 517 I N 1.224 122.057 120.570 0.438 0.000 2.530 517 I HA 0.619 4.789 4.170 -0.000 0.000 0.297 517 I C -0.046 176.413 176.117 0.570 0.000 1.011 517 I CA -1.011 60.613 61.300 0.539 0.000 1.107 517 I CB 1.643 39.793 38.000 0.250 0.000 1.285 517 I HN 0.584 nan 8.210 nan 0.000 0.436 518 W N 8.981 130.348 121.300 0.112 0.000 2.335 518 W HA 0.460 5.119 4.660 -0.000 0.000 0.306 518 W C -0.921 175.559 176.519 -0.065 0.000 1.216 518 W CA -0.469 56.675 57.345 -0.335 0.000 1.237 518 W CB 1.069 30.305 29.460 -0.372 0.000 1.243 518 W HN 0.661 nan 8.180 nan 0.000 0.493 519 R N 2.559 122.817 120.500 -0.402 0.000 2.885 519 R HA 0.541 4.881 4.340 -0.000 0.000 0.260 519 R C -0.734 175.292 176.300 -0.457 0.000 1.107 519 R CA -0.827 55.128 56.100 -0.241 0.000 0.978 519 R CB 2.008 32.323 30.300 0.024 0.000 1.227 519 R HN 0.394 nan 8.270 nan 0.000 0.473 520 S N 0.090 115.638 115.700 -0.252 0.000 2.549 520 S HA 0.631 5.101 4.470 -0.000 0.000 0.280 520 S C -1.023 173.458 174.600 -0.199 0.000 1.109 520 S CA -0.859 57.077 58.200 -0.440 0.000 0.905 520 S CB 1.935 64.618 63.200 -0.863 0.000 1.081 520 S HN 0.451 nan 8.310 nan 0.000 0.477 521 M N 2.695 122.179 119.600 -0.194 0.000 2.167 521 M HA 0.626 5.106 4.480 -0.000 0.000 0.333 521 M C -0.939 175.302 176.300 -0.098 0.000 1.030 521 M CA -0.121 55.134 55.300 -0.075 0.000 0.963 521 M CB 1.414 34.053 32.600 0.064 0.000 1.589 521 M HN 0.740 nan 8.290 nan 0.000 0.431 522 S N 4.124 119.776 115.700 -0.081 0.000 2.549 522 S HA 0.659 5.129 4.470 -0.000 0.000 0.297 522 S C -1.901 172.749 174.600 0.084 0.000 1.115 522 S CA -0.593 57.587 58.200 -0.034 0.000 1.059 522 S CB 1.247 64.385 63.200 -0.103 0.000 1.046 522 S HN 0.767 nan 8.310 nan 0.000 0.506 523 W N 3.143 124.397 121.300 -0.076 0.000 2.687 523 W HA 0.286 4.946 4.660 -0.000 0.000 0.328 523 W C -1.646 174.835 176.519 -0.064 0.000 1.012 523 W CA -0.592 56.719 57.345 -0.057 0.000 1.262 523 W CB 1.228 30.671 29.460 -0.030 0.000 1.331 523 W HN 0.551 nan 8.180 nan 0.000 0.433 524 D N 3.368 123.504 120.400 -0.440 0.000 2.302 524 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 524 D C -0.623 175.524 176.300 -0.254 0.000 1.094 524 D CA 0.349 54.177 54.000 -0.287 0.000 0.897 524 D CB 1.189 41.810 40.800 -0.298 0.000 1.200 524 D HN 0.299 nan 8.370 nan 0.000 0.429 525 N N 1.037 119.680 118.700 -0.094 0.000 2.354 525 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 525 N C -0.733 174.711 175.510 -0.110 0.000 1.016 525 N CA -0.535 52.475 53.050 -0.066 0.000 0.871 525 N CB 2.088 40.574 38.487 -0.001 0.000 1.299 525 N HN 0.245 nan 8.380 nan 0.000 0.482 526 E N 0.319 120.446 120.200 -0.123 0.000 2.410 526 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 526 E C -1.106 175.396 176.600 -0.163 0.000 0.937 526 E CA -1.100 55.216 56.400 -0.140 0.000 0.793 526 E CB 2.372 31.988 29.700 -0.139 0.000 1.314 526 E HN 0.280 nan 8.360 nan 0.000 0.447 527 V N -2.365 117.411 119.914 -0.229 0.000 3.102 527 V HA 1.007 5.127 4.120 -0.000 0.000 0.312 527 V C -1.186 174.602 176.094 -0.510 0.000 1.135 527 V CA -0.779 61.299 62.300 -0.370 0.000 1.022 527 V CB 1.613 33.153 31.823 -0.472 0.000 1.056 527 V HN 0.777 nan 8.190 nan 0.000 0.436 528 A N 1.904 124.347 122.820 -0.629 0.000 2.520 528 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 528 A C -1.559 175.653 177.584 -0.620 0.000 1.051 528 A CA -0.417 51.300 52.037 -0.534 0.000 0.690 528 A CB 1.500 20.369 19.000 -0.219 0.000 1.281 528 A HN 0.892 nan 8.150 nan 0.000 0.402 529 F N 0.825 120.741 119.950 -0.056 0.000 2.508 529 F HA 0.539 5.066 4.527 -0.000 0.000 0.325 529 F C 0.254 176.012 175.800 -0.071 0.000 1.090 529 F CA -0.663 57.298 58.000 -0.065 0.000 0.945 529 F CB 2.251 41.224 39.000 -0.045 0.000 1.156 529 F HN 0.640 nan 8.300 nan 0.000 0.463 530 N N 1.070 119.835 118.700 0.108 0.000 2.335 530 N HA 0.450 5.190 4.740 -0.000 0.000 0.304 530 N C -1.527 174.029 175.510 0.078 0.000 1.135 530 N CA -1.025 52.028 53.050 0.004 0.000 0.817 530 N CB 1.400 39.732 38.487 -0.257 0.000 1.294 530 N HN 0.399 nan 8.380 nan 0.000 0.497 531 N N -0.410 118.332 118.700 0.071 0.000 2.269 531 N HA 0.510 5.250 4.740 -0.000 0.000 0.304 531 N C -0.559 175.004 175.510 0.089 0.000 1.072 531 N CA -0.407 52.691 53.050 0.080 0.000 0.802 531 N CB 1.761 40.287 38.487 0.065 0.000 1.348 531 N HN 0.659 nan 8.380 nan 0.000 0.484 532 G N -0.081 108.779 108.800 0.100 0.000 2.557 532 G HA2 0.488 4.448 3.960 -0.000 0.000 0.292 532 G HA3 0.488 4.448 3.960 -0.000 0.000 0.292 532 G C -0.916 174.042 174.900 0.096 0.000 1.237 532 G CA -0.219 44.947 45.100 0.110 0.000 0.978 532 G HN 0.459 nan 8.290 nan 0.000 0.498 533 S N -1.846 113.914 115.700 0.100 0.000 2.533 533 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 533 S C -0.421 174.227 174.600 0.080 0.000 1.143 533 S CA 0.045 58.293 58.200 0.079 0.000 0.891 533 S CB 1.463 64.698 63.200 0.059 0.000 1.105 533 S HN 1.549 nan 8.310 nan 0.000 0.468 534 G N 1.618 110.458 108.800 0.066 0.000 2.706 534 G HA2 0.703 4.663 3.960 -0.000 0.000 0.297 534 G HA3 0.703 4.663 3.960 -0.000 0.000 0.297 534 G C -1.472 173.433 174.900 0.009 0.000 1.403 534 G CA -0.585 44.539 45.100 0.040 0.000 0.954 534 G HN 0.957 nan 8.290 nan 0.000 0.500 535 S N -1.043 114.639 115.700 -0.029 0.000 2.550 535 S HA 0.925 5.395 4.470 -0.000 0.000 0.270 535 S C -0.034 174.515 174.600 -0.085 0.000 1.145 535 S CA -0.310 57.862 58.200 -0.046 0.000 0.852 535 S CB 1.978 65.158 63.200 -0.034 0.000 1.119 535 S HN 1.479 nan 8.310 nan 0.000 0.465 536 G N -0.684 108.067 108.800 -0.081 0.000 2.827 536 G HA2 0.858 4.818 3.960 -0.000 0.000 0.296 536 G HA3 0.858 4.818 3.960 -0.000 0.000 0.296 536 G C -1.195 173.684 174.900 -0.035 0.000 1.362 536 G CA 0.221 45.273 45.100 -0.080 0.000 0.809 536 G HN 0.999 nan 8.290 nan 0.000 0.522 537 D N -2.738 117.667 120.400 0.009 0.000 3.236 537 D HA 0.921 5.560 4.640 -0.000 0.000 0.325 537 D C 0.051 176.446 176.300 0.159 0.000 1.352 537 D CA -0.087 53.971 54.000 0.096 0.000 0.979 537 D CB 1.286 42.130 40.800 0.074 0.000 1.410 537 D HN 1.972 nan 8.370 nan 0.000 0.588 538 G N -1.543 107.354 108.800 0.162 0.000 2.473 538 G HA2 0.651 4.611 3.960 -0.000 0.000 0.298 538 G HA3 0.651 4.611 3.960 -0.000 0.000 0.298 538 G C -0.624 174.308 174.900 0.054 0.000 1.575 538 G CA 0.343 45.516 45.100 0.121 0.000 0.846 538 G HN 1.850 nan 8.290 nan 0.000 0.585 539 I N -1.672 118.901 120.570 0.005 0.000 2.707 539 I HA 0.770 4.940 4.170 -0.000 0.000 0.309 539 I C -0.113 175.975 176.117 -0.048 0.000 1.001 539 I CA -1.450 59.842 61.300 -0.014 0.000 1.129 539 I CB 1.314 39.309 38.000 -0.009 0.000 1.308 539 I HN 0.528 nan 8.210 nan 0.000 0.466 540 D N 2.305 122.675 120.400 -0.051 0.000 2.487 540 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 540 D C 0.144 176.415 176.300 -0.048 0.000 1.154 540 D CA 0.326 54.290 54.000 -0.061 0.000 0.876 540 D CB 0.208 40.980 40.800 -0.046 0.000 1.161 540 D HN 0.880 nan 8.370 nan 0.000 0.478 541 c N 4.045 122.611 118.600 -0.055 0.000 2.676 541 c HA 0.162 4.732 4.570 -0.000 0.000 0.416 541 c C -1.539 172.532 174.090 -0.032 0.000 1.299 541 c CA -1.217 55.086 56.329 -0.043 0.000 2.048 541 c CB -0.634 41.848 42.510 -0.047 0.000 2.713 541 c HN 0.580 nan 8.230 nan 0.000 0.624 542 P HA 0.417 nan 4.420 nan 0.000 0.262 542 P C -0.104 177.184 177.300 -0.020 0.000 1.182 542 P CA 0.920 64.007 63.100 -0.020 0.000 0.761 542 P CB -0.066 31.624 31.700 -0.017 0.000 0.795 543 V N 0.000 119.903 119.914 -0.018 0.000 2.409 543 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 543 V CA 0.000 nan 62.300 nan 0.000 1.235 543 V CB 0.000 nan 31.823 nan 0.000 1.184 543 V HN 0.000 nan 8.190 nan 0.000 0.556