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 2obs_1_A DATA FIRST_RESID 224 DATA SEQUENCE TKPFTVPILT VEEMSNSRFP IPLEKLYTGP SSAFVVQPQN GRCTTDGVLL DATA SEQUENCE GTTQLSAVNI CTFRGDVTHI AGSHDYIMNL ASQNWNNYDP TEEIPAPLGT DATA SEQUENCE PDFVGKIQGM LTQTTREDGS TRAHKATVST GSVHFTPKLG SVQYTTDTNN DATA SEQUENCE DLQTGQNTKF TPVGVIQDGN NHQNEPQQWV LPNYSGRTGH NVHLAPAVAP DATA SEQUENCE TFPGEQLLFF RSTMPGCSGY PNMNLDCLLP QEWVQHFYQE AAPAQSDVAL DATA SEQUENCE LRFVNPDTGR VLFECKLHKS GYVTVAHTGP HDLVIPPNGY FRFDSWVNQF DATA SEQUENCE YTLAPMG 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 224 T HA 0.000 nan 4.350 nan 0.000 0.228 224 T C 0.000 174.727 174.700 0.044 0.000 1.109 224 T CA 0.000 62.112 62.100 0.020 0.000 1.349 224 T CB 0.000 68.872 68.868 0.006 0.000 0.612 225 K N 3.779 124.198 120.400 0.032 0.000 2.405 225 K HA 0.080 4.303 4.320 -0.163 0.000 0.276 225 K C -2.003 174.652 176.600 0.093 0.000 1.099 225 K CA -1.152 55.161 56.287 0.043 0.000 1.120 225 K CB 0.008 32.520 32.500 0.021 0.000 0.877 225 K HN 0.464 nan 8.250 nan 0.000 0.472 226 P HA -0.052 nan 4.420 nan 0.000 0.267 226 P C -0.353 177.044 177.300 0.162 0.000 1.205 226 P CA -0.154 63.050 63.100 0.174 0.000 0.765 226 P CB 0.268 32.051 31.700 0.138 0.000 0.828 227 F N 4.028 123.994 119.950 0.027 0.000 2.375 227 F HA 0.497 4.925 4.527 -0.164 0.000 0.333 227 F C 0.191 175.822 175.800 -0.282 0.000 1.104 227 F CA 0.545 58.420 58.000 -0.207 0.000 1.149 227 F CB 1.150 39.905 39.000 -0.407 0.000 1.190 227 F HN 0.484 nan 8.300 nan 0.000 0.533 228 T N 2.211 116.052 114.554 -1.188 0.000 2.792 228 T HA 0.703 4.955 4.350 -0.163 0.000 0.303 228 T C -1.596 172.622 174.700 -0.803 0.000 1.310 228 T CA -0.925 60.740 62.100 -0.726 0.000 1.007 228 T CB 1.196 69.958 68.868 -0.177 0.000 1.335 228 T HN 0.509 nan 8.240 nan 0.000 0.504 229 V N 2.718 122.309 119.914 -0.539 0.000 2.680 229 V HA 0.630 4.653 4.120 -0.163 0.000 0.309 229 V C -2.134 173.530 176.094 -0.717 0.000 1.052 229 V CA -2.117 59.762 62.300 -0.701 0.000 0.908 229 V CB 1.975 33.343 31.823 -0.759 0.000 1.001 229 V HN 0.958 nan 8.190 nan 0.000 0.431 230 P HA 0.112 nan 4.420 nan 0.000 0.267 230 P C -0.431 176.709 177.300 -0.266 0.000 1.201 230 P CA 0.183 62.886 63.100 -0.661 0.000 0.775 230 P CB 0.823 32.206 31.700 -0.529 0.000 0.854 231 I N 2.667 123.088 120.570 -0.248 0.000 2.243 231 I HA 0.226 4.298 4.170 -0.163 0.000 0.289 231 I C 0.156 176.146 176.117 -0.212 0.000 1.140 231 I CA 0.049 61.158 61.300 -0.320 0.000 1.289 231 I CB -0.523 37.201 38.000 -0.461 0.000 1.498 231 I HN 0.095 nan 8.210 nan 0.000 0.561 232 L N 3.554 124.779 121.223 0.004 0.000 2.422 232 L HA 0.479 4.721 4.340 -0.163 0.000 0.264 232 L C 0.491 177.509 176.870 0.246 0.000 0.984 232 L CA -0.779 54.113 54.840 0.087 0.000 0.819 232 L CB 2.535 44.661 42.059 0.112 0.000 1.330 232 L HN 0.376 nan 8.230 nan 0.000 0.410 233 T N -1.632 113.043 114.554 0.202 0.000 2.788 233 T HA 0.235 4.487 4.350 -0.163 0.000 0.287 233 T C 1.233 176.127 174.700 0.323 0.000 1.007 233 T CA -0.725 61.544 62.100 0.281 0.000 1.005 233 T CB 1.454 70.440 68.868 0.197 0.000 1.012 233 T HN 0.239 nan 8.240 nan 0.000 0.530 234 V N 1.219 121.375 119.914 0.405 0.000 2.332 234 V HA -0.142 3.881 4.120 -0.163 0.000 0.248 234 V C 2.793 179.017 176.094 0.218 0.000 1.055 234 V CA 2.075 64.593 62.300 0.364 0.000 1.038 234 V CB -0.957 31.089 31.823 0.373 0.000 0.651 234 V HN 0.952 nan 8.190 nan 0.000 0.450 235 E N -0.472 119.837 120.200 0.181 0.000 2.268 235 E HA -0.188 4.064 4.350 -0.163 0.000 0.195 235 E C 2.013 178.668 176.600 0.092 0.000 0.995 235 E CA 0.811 57.283 56.400 0.119 0.000 0.836 235 E CB -0.034 29.727 29.700 0.102 0.000 0.763 235 E HN 0.684 nan 8.360 nan 0.000 0.491 236 E N -0.205 120.056 120.200 0.102 0.000 2.481 236 E HA 0.023 4.275 4.350 -0.163 0.000 0.195 236 E C 0.438 177.071 176.600 0.056 0.000 1.047 236 E CA 0.204 56.645 56.400 0.068 0.000 0.867 236 E CB 0.287 30.025 29.700 0.063 0.000 0.858 236 E HN 0.204 nan 8.360 nan 0.000 0.513 237 M N -0.013 119.627 119.600 0.066 0.000 2.613 237 M HA 0.287 4.669 4.480 -0.163 0.000 0.301 237 M C -0.111 176.193 176.300 0.005 0.000 1.205 237 M CA -0.497 54.817 55.300 0.023 0.000 0.950 237 M CB 1.918 34.514 32.600 -0.007 0.000 1.585 237 M HN -0.229 nan 8.290 nan 0.000 0.490 238 S N 0.670 116.353 115.700 -0.028 0.000 2.537 238 S HA 0.349 4.722 4.470 -0.163 0.000 0.301 238 S C -0.515 174.065 174.600 -0.033 0.000 1.092 238 S CA -1.022 57.165 58.200 -0.021 0.000 1.048 238 S CB 1.248 64.432 63.200 -0.026 0.000 1.053 238 S HN 0.632 nan 8.310 nan 0.000 0.501 239 N N 1.326 120.031 118.700 0.008 0.000 2.513 239 N HA 0.012 4.655 4.740 -0.163 0.000 0.268 239 N C 0.828 176.350 175.510 0.019 0.000 1.180 239 N CA 0.057 53.123 53.050 0.027 0.000 0.948 239 N CB 0.940 39.470 38.487 0.073 0.000 1.083 239 N HN 0.699 nan 8.380 nan 0.000 0.455 240 S N 3.006 118.716 115.700 0.017 0.000 2.575 240 S HA 0.178 4.550 4.470 -0.163 0.000 0.215 240 S C 1.058 175.703 174.600 0.075 0.000 0.966 240 S CA 0.012 58.226 58.200 0.023 0.000 0.911 240 S CB 0.241 63.445 63.200 0.006 0.000 0.780 240 S HN 0.635 nan 8.310 nan 0.000 0.514 241 R N -0.643 119.928 120.500 0.119 0.000 2.446 241 R HA 0.462 4.704 4.340 -0.163 0.000 0.254 241 R C -1.101 175.392 176.300 0.323 0.000 0.918 241 R CA 0.021 56.236 56.100 0.191 0.000 1.069 241 R CB 0.604 31.003 30.300 0.166 0.000 1.194 241 R HN 0.408 nan 8.270 nan 0.000 0.534 242 F N 1.157 121.135 119.950 0.047 0.000 2.650 242 F HA 0.267 4.753 4.527 -0.069 0.000 0.310 242 F C -2.510 173.294 175.800 0.008 0.000 1.112 242 F CA -2.533 55.498 58.000 0.051 0.000 0.986 242 F CB 2.106 41.134 39.000 0.047 0.000 1.285 242 F HN -0.219 nan 8.300 nan 0.000 0.440 243 P HA 0.211 nan 4.420 nan 0.000 0.235 243 P C -0.910 176.321 177.300 -0.115 0.000 1.765 243 P CA 0.653 63.616 63.100 -0.227 0.000 1.034 243 P CB -0.487 31.023 31.700 -0.318 0.000 1.984 244 I N -1.443 119.138 120.570 0.018 0.000 3.006 244 I HA 0.678 4.750 4.170 -0.163 0.000 0.306 244 I C -2.972 173.172 176.117 0.046 0.000 1.250 244 I CA -3.507 57.829 61.300 0.059 0.000 0.996 244 I CB 2.639 40.735 38.000 0.160 0.000 1.261 244 I HN -0.207 nan 8.210 nan 0.000 0.442 245 P HA 0.293 nan 4.420 nan 0.000 0.276 245 P C -0.579 176.747 177.300 0.044 0.000 1.244 245 P CA -0.341 62.778 63.100 0.032 0.000 0.801 245 P CB 1.187 32.904 31.700 0.028 0.000 1.006 246 L N 1.393 122.647 121.223 0.051 0.000 2.464 246 L HA 0.073 4.315 4.340 -0.163 0.000 0.264 246 L C 1.639 178.554 176.870 0.074 0.000 1.199 246 L CA 0.471 55.356 54.840 0.076 0.000 0.818 246 L CB 0.015 42.139 42.059 0.109 0.000 1.102 246 L HN 0.519 nan 8.230 nan 0.000 0.473 247 E N 0.295 120.539 120.200 0.073 0.000 2.441 247 E HA 0.116 4.368 4.350 -0.163 0.000 0.207 247 E C -0.611 176.026 176.600 0.062 0.000 0.803 247 E CA -0.039 56.394 56.400 0.056 0.000 1.240 247 E CB 1.024 30.737 29.700 0.022 0.000 1.233 247 E HN 0.553 nan 8.360 nan 0.000 0.590 248 K N 0.218 120.657 120.400 0.066 0.000 2.614 248 K HA 0.476 4.698 4.320 -0.163 0.000 0.293 248 K C -1.494 175.131 176.600 0.041 0.000 1.045 248 K CA -0.790 55.525 56.287 0.046 0.000 0.880 248 K CB 1.105 33.611 32.500 0.009 0.000 1.552 248 K HN -0.135 nan 8.250 nan 0.000 0.404 249 L N 1.629 122.838 121.223 -0.023 0.000 2.322 249 L HA 0.533 4.775 4.340 -0.163 0.000 0.281 249 L C -1.325 175.518 176.870 -0.046 0.000 1.014 249 L CA -1.020 53.766 54.840 -0.090 0.000 0.815 249 L CB 1.186 43.132 42.059 -0.189 0.000 1.247 249 L HN 0.614 nan 8.230 nan 0.000 0.421 250 Y N 2.218 122.462 120.300 -0.092 0.000 2.442 250 Y HA 0.571 5.024 4.550 -0.162 0.000 0.344 250 Y C -0.482 175.487 175.900 0.115 0.000 0.976 250 Y CA -0.467 57.617 58.100 -0.026 0.000 1.040 250 Y CB 2.289 40.756 38.460 0.012 0.000 1.228 250 Y HN 0.501 nan 8.280 nan 0.000 0.451 251 T N 3.510 117.596 114.554 -0.781 0.000 2.900 251 T HA 0.866 5.119 4.350 -0.163 0.000 0.295 251 T C -0.857 173.460 174.700 -0.639 0.000 1.044 251 T CA 0.006 61.849 62.100 -0.429 0.000 0.995 251 T CB 1.222 69.939 68.868 -0.253 0.000 1.072 251 T HN 1.234 nan 8.240 nan 0.000 0.473 252 G N 3.303 112.054 108.800 -0.081 0.000 2.489 252 G HA2 0.570 4.433 3.960 -0.163 0.000 0.291 252 G HA3 0.570 4.433 3.960 -0.163 0.000 0.291 252 G C -3.342 171.698 174.900 0.232 0.000 1.487 252 G CA -0.923 44.222 45.100 0.076 0.000 0.795 252 G HN 0.618 nan 8.290 nan 0.000 0.513 253 P HA 0.167 nan 4.420 nan 0.000 0.269 253 P C 0.440 177.886 177.300 0.245 0.000 1.217 253 P CA 0.266 63.473 63.100 0.178 0.000 0.783 253 P CB 1.359 33.137 31.700 0.131 0.000 0.898 254 S N -2.104 113.712 115.700 0.193 0.000 3.053 254 S HA 0.046 4.419 4.470 -0.163 0.000 0.255 254 S C 1.283 175.956 174.600 0.122 0.000 0.976 254 S CA 0.180 58.503 58.200 0.205 0.000 1.159 254 S CB -0.832 62.466 63.200 0.164 0.000 1.110 254 S HN 0.465 nan 8.310 nan 0.000 0.633 255 S N 1.912 117.660 115.700 0.081 0.000 2.428 255 S HA 0.153 4.525 4.470 -0.163 0.000 0.230 255 S C 1.905 176.494 174.600 -0.018 0.000 1.014 255 S CA 0.606 58.820 58.200 0.023 0.000 0.957 255 S CB -0.568 62.639 63.200 0.013 0.000 0.784 255 S HN 0.786 nan 8.310 nan 0.000 0.499 256 A N 0.272 123.060 122.820 -0.052 0.000 2.168 256 A HA 0.404 4.626 4.320 -0.163 0.000 0.215 256 A C 0.491 177.821 177.584 -0.423 0.000 1.152 256 A CA 0.296 52.178 52.037 -0.259 0.000 0.716 256 A CB -0.422 18.348 19.000 -0.385 0.000 0.794 256 A HN 0.506 nan 8.150 nan 0.000 0.465 257 F N -2.564 117.365 119.950 -0.036 0.000 2.639 257 F HA 0.543 4.975 4.527 -0.160 0.000 0.339 257 F C -0.073 175.660 175.800 -0.111 0.000 1.071 257 F CA -1.077 56.888 58.000 -0.059 0.000 0.994 257 F CB 1.764 40.688 39.000 -0.126 0.000 1.341 257 F HN -0.303 nan 8.300 nan 0.000 0.498 258 V N 2.393 122.400 119.914 0.154 0.000 2.257 258 V HA 0.220 4.242 4.120 -0.163 0.000 0.269 258 V C -0.489 175.578 176.094 -0.044 0.000 1.040 258 V CA -0.747 61.579 62.300 0.043 0.000 0.813 258 V CB 0.728 32.606 31.823 0.091 0.000 1.065 258 V HN 0.475 nan 8.190 nan 0.000 0.457 259 V N 5.062 124.834 119.914 -0.236 0.000 2.341 259 V HA 0.179 4.201 4.120 -0.163 0.000 0.248 259 V C 0.641 176.675 176.094 -0.101 0.000 1.107 259 V CA 0.413 62.456 62.300 -0.427 0.000 1.069 259 V CB 0.207 31.701 31.823 -0.547 0.000 1.177 259 V HN 0.970 nan 8.190 nan 0.000 0.492 260 Q N 5.623 125.485 119.800 0.102 0.000 2.805 260 Q HA 0.271 4.513 4.340 -0.163 0.000 0.360 260 Q C -2.553 173.602 176.000 0.258 0.000 0.832 260 Q CA -1.493 54.400 55.803 0.149 0.000 1.020 260 Q CB 1.768 30.578 28.738 0.119 0.000 1.444 260 Q HN 0.521 nan 8.270 nan 0.000 0.391 261 P HA 0.012 nan 4.420 nan 0.000 0.272 261 P C -0.148 177.316 177.300 0.273 0.000 1.223 261 P CA 0.119 63.437 63.100 0.362 0.000 0.784 261 P CB 1.372 33.336 31.700 0.439 0.000 0.923 262 Q N 0.356 120.316 119.800 0.266 0.000 2.392 262 Q HA 0.159 4.401 4.340 -0.163 0.000 0.219 262 Q C 0.198 176.300 176.000 0.171 0.000 0.895 262 Q CA 0.643 56.578 55.803 0.219 0.000 0.929 262 Q CB 0.092 28.980 28.738 0.250 0.000 1.077 262 Q HN 0.513 nan 8.270 nan 0.000 0.532 263 N N 0.262 119.069 118.700 0.179 0.000 2.509 263 N HA 0.315 4.957 4.740 -0.163 0.000 0.287 263 N C 0.462 176.057 175.510 0.141 0.000 1.121 263 N CA 0.728 53.859 53.050 0.134 0.000 0.977 263 N CB 1.348 39.913 38.487 0.130 0.000 1.167 263 N HN 0.246 nan 8.380 nan 0.000 0.476 264 G N 1.122 109.986 108.800 0.106 0.000 2.225 264 G HA2 -0.235 3.627 3.960 -0.163 0.000 0.264 264 G HA3 -0.235 3.627 3.960 -0.163 0.000 0.264 264 G C -0.411 174.580 174.900 0.150 0.000 1.060 264 G CA -0.158 45.006 45.100 0.106 0.000 0.833 264 G HN 0.429 nan 8.290 nan 0.000 0.498 265 R N -0.660 119.931 120.500 0.153 0.000 2.439 265 R HA 0.735 4.977 4.340 -0.163 0.000 0.310 265 R C -0.427 175.985 176.300 0.187 0.000 0.955 265 R CA -0.240 55.969 56.100 0.182 0.000 0.853 265 R CB 1.090 31.491 30.300 0.168 0.000 1.171 265 R HN 0.692 nan 8.270 nan 0.000 0.449 266 C N 1.666 121.109 119.300 0.238 0.000 3.181 266 C HA 0.485 4.847 4.460 -0.163 0.000 0.362 266 C C 0.115 175.276 174.990 0.285 0.000 1.125 266 C CA -0.374 58.801 59.018 0.262 0.000 1.265 266 C CB 1.617 29.542 27.740 0.308 0.000 1.632 266 C HN 1.003 nan 8.230 nan 0.000 0.525 267 T N 1.234 115.915 114.554 0.211 0.000 2.868 267 T HA 0.325 4.577 4.350 -0.163 0.000 0.292 267 T C 1.310 176.041 174.700 0.051 0.000 1.028 267 T CA 0.555 62.730 62.100 0.123 0.000 1.059 267 T CB 1.133 70.041 68.868 0.065 0.000 0.991 267 T HN 1.244 nan 8.240 nan 0.000 0.531 268 T N -1.918 112.528 114.554 -0.180 0.000 3.098 268 T HA -0.068 4.184 4.350 -0.163 0.000 0.266 268 T C 1.175 175.683 174.700 -0.320 0.000 1.145 268 T CA 0.914 62.629 62.100 -0.641 0.000 1.092 268 T CB -0.431 67.968 68.868 -0.781 0.000 0.908 268 T HN 0.618 nan 8.240 nan 0.000 0.526 269 D N 1.355 121.684 120.400 -0.119 0.000 2.289 269 D HA 0.189 4.731 4.640 -0.163 0.000 0.207 269 D C 1.690 178.014 176.300 0.041 0.000 0.966 269 D CA 1.176 55.150 54.000 -0.044 0.000 0.868 269 D CB -0.358 40.414 40.800 -0.047 0.000 0.943 269 D HN 0.632 nan 8.370 nan 0.000 0.514 270 G N -0.428 108.450 108.800 0.130 0.000 2.138 270 G HA2 -0.211 3.651 3.960 -0.163 0.000 0.193 270 G HA3 -0.211 3.651 3.960 -0.163 0.000 0.193 270 G C 0.026 175.049 174.900 0.205 0.000 0.998 270 G CA 0.115 45.342 45.100 0.211 0.000 0.668 270 G HN 0.216 nan 8.290 nan 0.000 0.516 271 V N 2.447 122.459 119.914 0.164 0.000 2.348 271 V HA 0.437 4.459 4.120 -0.163 0.000 0.270 271 V C 1.123 177.322 176.094 0.174 0.000 1.037 271 V CA -0.554 61.835 62.300 0.149 0.000 0.872 271 V CB 1.211 33.089 31.823 0.092 0.000 1.002 271 V HN 0.343 nan 8.190 nan 0.000 0.464 272 L N 6.615 127.950 121.223 0.187 0.000 2.455 272 L HA 0.352 4.594 4.340 -0.163 0.000 0.272 272 L C -0.123 176.814 176.870 0.113 0.000 1.174 272 L CA 0.286 55.214 54.840 0.146 0.000 0.869 272 L CB 0.327 42.448 42.059 0.104 0.000 1.130 272 L HN 0.454 nan 8.230 nan 0.000 0.474 273 L N 2.015 123.307 121.223 0.115 0.000 2.286 273 L HA 0.742 4.984 4.340 -0.163 0.000 0.265 273 L C 1.013 177.941 176.870 0.097 0.000 1.012 273 L CA -0.500 54.403 54.840 0.106 0.000 0.818 273 L CB 1.478 43.612 42.059 0.124 0.000 1.337 273 L HN 0.812 nan 8.230 nan 0.000 0.438 274 G N 0.997 109.857 108.800 0.099 0.000 2.611 274 G HA2 -0.365 3.497 3.960 -0.163 0.000 0.301 274 G HA3 -0.365 3.497 3.960 -0.163 0.000 0.301 274 G C 0.587 175.518 174.900 0.050 0.000 1.233 274 G CA 0.594 45.752 45.100 0.096 0.000 0.993 274 G HN 0.880 nan 8.290 nan 0.000 0.553 275 T N -1.992 112.583 114.554 0.035 0.000 3.186 275 T HA 0.483 4.735 4.350 -0.163 0.000 0.257 275 T C 0.743 175.442 174.700 -0.000 0.000 1.029 275 T CA 1.060 63.151 62.100 -0.016 0.000 0.916 275 T CB 0.076 68.903 68.868 -0.069 0.000 1.041 275 T HN 0.725 nan 8.240 nan 0.000 0.562 276 T N 4.073 118.644 114.554 0.028 0.000 2.799 276 T HA 0.356 4.608 4.350 -0.163 0.000 0.296 276 T C 0.085 174.774 174.700 -0.019 0.000 0.947 276 T CA -0.358 61.754 62.100 0.020 0.000 1.141 276 T CB 0.663 69.564 68.868 0.056 0.000 0.891 276 T HN 0.679 nan 8.240 nan 0.000 0.533 277 Q N 2.675 122.446 119.800 -0.048 0.000 2.495 277 Q HA 0.617 4.859 4.340 -0.163 0.000 0.283 277 Q C 0.513 176.443 176.000 -0.116 0.000 1.097 277 Q CA -0.911 54.837 55.803 -0.092 0.000 0.836 277 Q CB 0.618 29.302 28.738 -0.089 0.000 1.426 277 Q HN 0.425 nan 8.270 nan 0.000 0.459 278 L N -0.334 120.789 121.223 -0.167 0.000 2.240 278 L HA 0.140 4.382 4.340 -0.163 0.000 0.211 278 L C 0.935 177.739 176.870 -0.110 0.000 1.106 278 L CA 0.486 55.224 54.840 -0.171 0.000 0.793 278 L CB -0.034 41.871 42.059 -0.256 0.000 0.927 278 L HN 0.690 nan 8.230 nan 0.000 0.446 279 S N 0.088 115.729 115.700 -0.099 0.000 2.505 279 S HA 0.366 4.738 4.470 -0.163 0.000 0.276 279 S C 1.097 175.649 174.600 -0.081 0.000 1.274 279 S CA -0.005 58.146 58.200 -0.083 0.000 1.053 279 S CB 1.627 64.777 63.200 -0.084 0.000 0.919 279 S HN 0.256 nan 8.310 nan 0.000 0.490 280 A N 4.613 127.390 122.820 -0.071 0.000 1.968 280 A HA 0.015 4.237 4.320 -0.163 0.000 0.217 280 A C 2.056 179.583 177.584 -0.095 0.000 1.169 280 A CA 1.443 53.438 52.037 -0.071 0.000 0.638 280 A CB -0.882 18.083 19.000 -0.057 0.000 0.812 280 A HN 1.447 nan 8.150 nan 0.000 0.446 281 V N -2.349 117.508 119.914 -0.095 0.000 3.217 281 V HA -0.047 3.975 4.120 -0.163 0.000 0.264 281 V C 1.149 177.159 176.094 -0.140 0.000 1.135 281 V CA 1.999 64.230 62.300 -0.116 0.000 1.142 281 V CB -1.163 30.605 31.823 -0.092 0.000 0.754 281 V HN 0.540 nan 8.190 nan 0.000 0.484 282 N N 0.178 118.799 118.700 -0.133 0.000 2.336 282 N HA 0.354 4.996 4.740 -0.163 0.000 0.189 282 N C 0.189 175.590 175.510 -0.181 0.000 1.113 282 N CA -0.178 52.779 53.050 -0.154 0.000 0.858 282 N CB 0.082 38.487 38.487 -0.137 0.000 0.970 282 N HN 0.485 nan 8.380 nan 0.000 0.471 283 I N 0.761 121.228 120.570 -0.171 0.000 2.533 283 I HA -0.066 4.006 4.170 -0.163 0.000 0.284 283 I C 0.618 176.603 176.117 -0.221 0.000 1.109 283 I CA -0.143 61.060 61.300 -0.161 0.000 1.412 283 I CB 0.527 38.467 38.000 -0.099 0.000 1.396 283 I HN 0.263 nan 8.210 nan 0.000 0.543 284 C N 3.441 122.605 119.300 -0.226 0.000 4.465 284 C HA -0.142 4.221 4.460 -0.163 0.000 0.274 284 C C 1.037 175.847 174.990 -0.300 0.000 1.337 284 C CA 0.955 59.834 59.018 -0.232 0.000 1.822 284 C CB -3.146 24.582 27.740 -0.021 0.000 1.357 284 C HN 0.969 nan 8.230 nan 0.000 0.753 285 T N -1.810 112.509 114.554 -0.392 0.000 2.929 285 T HA 0.801 5.053 4.350 -0.163 0.000 0.284 285 T C -0.765 173.690 174.700 -0.408 0.000 1.014 285 T CA -0.437 61.524 62.100 -0.232 0.000 1.051 285 T CB 1.886 70.642 68.868 -0.185 0.000 1.028 285 T HN 0.276 nan 8.240 nan 0.000 0.485 286 F N -0.234 119.826 119.950 0.182 0.000 2.599 286 F HA 0.702 5.136 4.527 -0.154 0.000 0.311 286 F C 0.519 176.323 175.800 0.007 0.000 1.076 286 F CA -1.225 56.834 58.000 0.098 0.000 0.937 286 F CB 2.543 41.670 39.000 0.212 0.000 1.282 286 F HN 0.448 nan 8.300 nan 0.000 0.460 287 R N 0.620 121.162 120.500 0.069 0.000 2.808 287 R HA 0.879 5.121 4.340 -0.163 0.000 0.272 287 R C -0.467 175.830 176.300 -0.006 0.000 0.995 287 R CA -1.163 54.826 56.100 -0.185 0.000 0.917 287 R CB 2.449 32.205 30.300 -0.908 0.000 1.217 287 R HN 0.938 nan 8.270 nan 0.000 0.471 288 G N 0.836 109.755 108.800 0.198 0.000 2.332 288 G HA2 0.062 3.925 3.960 -0.163 0.000 0.265 288 G HA3 0.062 3.925 3.960 -0.163 0.000 0.265 288 G C -2.017 173.067 174.900 0.308 0.000 1.329 288 G CA -0.712 44.545 45.100 0.263 0.000 0.949 288 G HN 0.663 nan 8.290 nan 0.000 0.476 289 D N -1.500 119.025 120.400 0.209 0.000 2.450 289 D HA 0.731 5.273 4.640 -0.163 0.000 0.238 289 D C 0.121 176.509 176.300 0.148 0.000 1.020 289 D CA -0.481 53.619 54.000 0.167 0.000 1.010 289 D CB 2.353 43.234 40.800 0.135 0.000 1.342 289 D HN 1.245 nan 8.370 nan 0.000 0.530 290 V N -3.013 116.985 119.914 0.141 0.000 3.102 290 V HA 0.937 4.959 4.120 -0.163 0.000 0.312 290 V C -0.635 175.575 176.094 0.194 0.000 1.135 290 V CA -0.722 61.685 62.300 0.177 0.000 1.022 290 V CB 1.591 33.536 31.823 0.203 0.000 1.056 290 V HN 0.996 nan 8.190 nan 0.000 0.436 291 T N -1.412 113.274 114.554 0.219 0.000 2.921 291 T HA 0.484 4.736 4.350 -0.163 0.000 0.297 291 T C -0.549 174.236 174.700 0.142 0.000 1.013 291 T CA -0.362 61.837 62.100 0.165 0.000 0.990 291 T CB 1.068 69.981 68.868 0.076 0.000 1.023 291 T HN 1.169 nan 8.240 nan 0.000 0.447 292 H N 2.378 121.383 119.070 -0.108 0.000 2.757 292 H HA 0.396 4.854 4.556 -0.163 0.000 0.370 292 H C -0.411 174.685 175.328 -0.387 0.000 1.172 292 H CA -0.577 55.117 56.048 -0.589 0.000 1.426 292 H CB 0.590 30.041 29.762 -0.517 0.000 1.438 292 H HN 0.564 nan 8.280 nan 0.000 0.612 293 I N 3.886 123.968 120.570 -0.814 0.000 2.479 293 I HA 0.167 4.239 4.170 -0.163 0.000 0.279 293 I C 0.372 175.917 176.117 -0.954 0.000 1.102 293 I CA -0.569 60.355 61.300 -0.627 0.000 1.196 293 I CB 0.510 38.286 38.000 -0.373 0.000 1.427 293 I HN 0.590 nan 8.210 nan 0.000 0.503 294 A N 3.972 126.289 122.820 -0.838 0.000 2.616 294 A HA 0.277 4.499 4.320 -0.163 0.000 0.234 294 A C 1.419 178.767 177.584 -0.393 0.000 1.024 294 A CA 1.173 52.848 52.037 -0.605 0.000 0.758 294 A CB -0.247 18.580 19.000 -0.288 0.000 0.939 294 A HN 1.229 nan 8.150 nan 0.000 0.510 295 G N 0.599 109.231 108.800 -0.280 0.000 2.141 295 G HA2 0.098 3.960 3.960 -0.163 0.000 0.231 295 G HA3 0.098 3.960 3.960 -0.163 0.000 0.231 295 G C 0.322 175.127 174.900 -0.159 0.000 0.984 295 G CA 0.804 45.800 45.100 -0.172 0.000 0.660 295 G HN 2.710 nan 8.290 nan 0.000 0.525 296 S N -2.295 113.279 115.700 -0.209 0.000 2.724 296 S HA 0.621 4.993 4.470 -0.163 0.000 0.278 296 S C -0.235 174.303 174.600 -0.103 0.000 1.190 296 S CA -0.019 58.107 58.200 -0.124 0.000 0.860 296 S CB 0.806 63.969 63.200 -0.062 0.000 1.206 296 S HN 0.357 nan 8.310 nan 0.000 0.507 297 H N -0.057 119.092 119.070 0.131 0.000 2.528 297 H HA 0.497 4.955 4.556 -0.163 0.000 0.282 297 H C -1.107 174.375 175.328 0.257 0.000 1.097 297 H CA -0.257 55.912 56.048 0.202 0.000 1.121 297 H CB 0.010 29.857 29.762 0.140 0.000 1.590 297 H HN 0.429 nan 8.280 nan 0.000 0.553 298 D N -0.217 120.316 120.400 0.222 0.000 2.229 298 D HA 0.275 4.817 4.640 -0.163 0.000 0.249 298 D C -0.553 175.822 176.300 0.125 0.000 1.027 298 D CA -0.084 54.041 54.000 0.210 0.000 0.923 298 D CB 1.182 42.021 40.800 0.064 0.000 1.174 298 D HN 0.104 nan 8.370 nan 0.000 0.443 299 Y N -0.294 120.093 120.300 0.145 0.000 2.553 299 Y HA 0.505 4.960 4.550 -0.158 0.000 0.347 299 Y C -0.380 175.592 175.900 0.119 0.000 1.019 299 Y CA -0.911 57.275 58.100 0.143 0.000 1.032 299 Y CB 1.364 39.907 38.460 0.139 0.000 1.284 299 Y HN 0.146 nan 8.280 nan 0.000 0.466 300 I N 3.571 124.272 120.570 0.218 0.000 2.404 300 I HA 0.445 4.517 4.170 -0.163 0.000 0.293 300 I C -0.581 175.635 176.117 0.165 0.000 0.992 300 I CA -0.705 60.664 61.300 0.116 0.000 1.149 300 I CB 1.608 39.621 38.000 0.022 0.000 1.315 300 I HN 0.488 nan 8.210 nan 0.000 0.446 301 M N 6.720 126.406 119.600 0.142 0.000 2.114 301 M HA 0.422 4.804 4.480 -0.163 0.000 0.332 301 M C -1.272 175.064 176.300 0.061 0.000 1.014 301 M CA -0.528 54.863 55.300 0.151 0.000 0.956 301 M CB 0.773 33.531 32.600 0.263 0.000 1.551 301 M HN 0.449 nan 8.290 nan 0.000 0.427 302 N N 6.594 125.339 118.700 0.076 0.000 2.401 302 N HA 0.274 4.916 4.740 -0.163 0.000 0.255 302 N C -0.804 174.745 175.510 0.065 0.000 1.110 302 N CA -0.046 53.039 53.050 0.057 0.000 0.949 302 N CB 0.697 39.230 38.487 0.076 0.000 1.110 302 N HN 0.733 nan 8.380 nan 0.000 0.490 303 L N 1.384 122.612 121.223 0.008 0.000 2.485 303 L HA 0.254 4.496 4.340 -0.163 0.000 0.275 303 L C 1.066 177.959 176.870 0.038 0.000 1.207 303 L CA -0.150 54.679 54.840 -0.019 0.000 0.855 303 L CB 0.232 42.181 42.059 -0.183 0.000 1.114 303 L HN 0.436 nan 8.230 nan 0.000 0.485 304 A N 2.253 125.093 122.820 0.034 0.000 2.309 304 A HA 0.726 4.949 4.320 -0.163 0.000 0.317 304 A C -0.044 177.542 177.584 0.004 0.000 1.134 304 A CA -0.506 51.576 52.037 0.074 0.000 0.866 304 A CB 1.262 20.325 19.000 0.105 0.000 1.329 304 A HN 0.727 nan 8.150 nan 0.000 0.477 305 S N -0.202 115.525 115.700 0.045 0.000 2.614 305 S HA 0.167 4.539 4.470 -0.163 0.000 0.265 305 S C 0.562 175.072 174.600 -0.150 0.000 1.303 305 S CA -0.449 57.757 58.200 0.010 0.000 1.000 305 S CB 0.637 63.873 63.200 0.061 0.000 0.935 305 S HN 0.600 nan 8.310 nan 0.000 0.551 306 Q N 1.386 121.086 119.800 -0.167 0.000 2.248 306 Q HA -0.171 4.072 4.340 -0.163 0.000 0.208 306 Q C 0.897 176.691 176.000 -0.343 0.000 0.984 306 Q CA 1.786 57.421 55.803 -0.280 0.000 0.875 306 Q CB -0.824 27.802 28.738 -0.188 0.000 0.910 306 Q HN 0.995 nan 8.270 nan 0.000 0.433 307 N N -1.985 116.615 118.700 -0.167 0.000 2.327 307 N HA -0.010 4.633 4.740 -0.163 0.000 0.231 307 N C -0.676 174.909 175.510 0.124 0.000 1.130 307 N CA -0.139 52.892 53.050 -0.032 0.000 0.845 307 N CB -0.404 38.109 38.487 0.045 0.000 1.073 307 N HN 0.189 nan 8.380 nan 0.000 0.496 308 W N -1.630 119.694 121.300 0.040 0.000 2.589 308 W HA -0.279 4.280 4.660 -0.168 0.000 0.272 308 W C -0.136 176.412 176.519 0.049 0.000 1.060 308 W CA 0.094 57.466 57.345 0.044 0.000 0.533 308 W CB -2.388 27.092 29.460 0.033 0.000 2.084 308 W HN 0.177 nan 8.180 nan 0.000 1.371 309 N N 0.805 119.615 118.700 0.183 0.000 2.405 309 N HA 0.154 4.796 4.740 -0.163 0.000 0.269 309 N C 0.468 176.057 175.510 0.132 0.000 1.249 309 N CA -0.963 52.172 53.050 0.142 0.000 0.974 309 N CB 0.151 38.697 38.487 0.097 0.000 1.204 309 N HN -0.107 nan 8.380 nan 0.000 0.565 310 N N 0.618 119.384 118.700 0.109 0.000 2.441 310 N HA -0.085 4.557 4.740 -0.163 0.000 0.251 310 N C -0.877 174.714 175.510 0.134 0.000 1.242 310 N CA 0.514 53.630 53.050 0.111 0.000 0.898 310 N CB 0.303 38.829 38.487 0.066 0.000 1.100 310 N HN 0.429 nan 8.380 nan 0.000 0.443 311 Y N 1.119 121.434 120.300 0.025 0.000 2.316 311 Y HA 0.144 4.599 4.550 -0.159 0.000 0.331 311 Y C -0.319 175.586 175.900 0.009 0.000 1.083 311 Y CA -1.029 57.078 58.100 0.011 0.000 1.206 311 Y CB 0.636 39.102 38.460 0.010 0.000 1.195 311 Y HN 0.380 nan 8.280 nan 0.000 0.497 312 D N 8.189 128.251 120.400 -0.563 0.000 2.454 312 D HA 0.344 4.886 4.640 -0.163 0.000 0.225 312 D C -2.221 173.575 176.300 -0.841 0.000 1.081 312 D CA -2.644 51.031 54.000 -0.541 0.000 0.864 312 D CB 1.648 42.311 40.800 -0.228 0.000 1.040 312 D HN 0.364 nan 8.370 nan 0.000 0.517 313 P HA -0.052 nan 4.420 nan 0.000 0.222 313 P C 1.103 178.287 177.300 -0.194 0.000 1.147 313 P CA 0.760 63.549 63.100 -0.518 0.000 0.790 313 P CB 0.325 31.873 31.700 -0.252 0.000 0.780 314 T N -0.751 113.697 114.554 -0.177 0.000 2.929 314 T HA -0.083 4.170 4.350 -0.163 0.000 0.271 314 T C 0.661 175.326 174.700 -0.058 0.000 1.085 314 T CA 0.661 62.712 62.100 -0.081 0.000 1.125 314 T CB -0.580 68.242 68.868 -0.076 0.000 0.874 314 T HN 0.323 nan 8.240 nan 0.000 0.494 315 E N 1.779 121.928 120.200 -0.085 0.000 2.437 315 E HA -0.006 4.246 4.350 -0.163 0.000 0.263 315 E C -0.050 176.501 176.600 -0.082 0.000 1.030 315 E CA 0.174 56.531 56.400 -0.071 0.000 0.934 315 E CB 0.404 30.073 29.700 -0.052 0.000 0.943 315 E HN 0.478 nan 8.360 nan 0.000 0.444 316 E N 3.021 123.099 120.200 -0.204 0.000 2.346 316 E HA 0.099 4.352 4.350 -0.163 0.000 0.317 316 E C -0.054 176.238 176.600 -0.514 0.000 1.404 316 E CA 0.025 56.055 56.400 -0.617 0.000 1.534 316 E CB -0.703 28.594 29.700 -0.672 0.000 1.309 316 E HN 0.317 nan 8.360 nan 0.000 0.499 317 I N -3.754 116.758 120.570 -0.096 0.000 2.828 317 I HA 0.409 4.481 4.170 -0.163 0.000 0.302 317 I C -2.514 173.690 176.117 0.145 0.000 1.101 317 I CA -3.154 58.164 61.300 0.030 0.000 1.031 317 I CB 2.332 40.329 38.000 -0.004 0.000 1.231 317 I HN -0.209 nan 8.210 nan 0.000 0.427 318 P HA -0.010 nan 4.420 nan 0.000 0.216 318 P C 0.146 177.306 177.300 -0.234 0.000 1.150 318 P CA 1.540 64.638 63.100 -0.003 0.000 0.837 318 P CB 0.217 31.884 31.700 -0.055 0.000 0.786 319 A N -3.912 118.724 122.820 -0.307 0.000 2.483 319 A HA 0.540 4.763 4.320 -0.163 0.000 0.294 319 A C -3.039 174.462 177.584 -0.138 0.000 1.077 319 A CA -1.298 50.572 52.037 -0.278 0.000 0.633 319 A CB -0.055 18.547 19.000 -0.662 0.000 1.318 319 A HN -0.306 nan 8.150 nan 0.000 0.455 320 P HA 0.253 nan 4.420 nan 0.000 0.265 320 P C -0.524 176.722 177.300 -0.090 0.000 1.187 320 P CA 0.233 63.297 63.100 -0.059 0.000 0.766 320 P CB 0.140 31.735 31.700 -0.174 0.000 0.820 321 L N 2.368 123.555 121.223 -0.060 0.000 2.540 321 L HA 0.139 4.381 4.340 -0.163 0.000 0.276 321 L C 1.786 178.597 176.870 -0.099 0.000 1.212 321 L CA 0.842 55.641 54.840 -0.069 0.000 0.893 321 L CB -0.851 41.175 42.059 -0.054 0.000 1.138 321 L HN 0.818 nan 8.230 nan 0.000 0.491 322 G N 1.699 110.447 108.800 -0.086 0.000 2.217 322 G HA2 -0.256 3.606 3.960 -0.163 0.000 0.246 322 G HA3 -0.256 3.606 3.960 -0.163 0.000 0.246 322 G C 0.443 175.265 174.900 -0.130 0.000 0.990 322 G CA 0.110 45.145 45.100 -0.108 0.000 0.627 322 G HN 0.576 nan 8.290 nan 0.000 0.522 323 T N 4.404 118.894 114.554 -0.106 0.000 2.946 323 T HA 0.413 4.666 4.350 -0.163 0.000 0.311 323 T C -1.773 172.991 174.700 0.106 0.000 1.063 323 T CA 0.315 62.405 62.100 -0.018 0.000 1.139 323 T CB 1.144 70.051 68.868 0.065 0.000 0.994 323 T HN 0.265 nan 8.240 nan 0.000 0.547 324 P HA 0.106 nan 4.420 nan 0.000 0.265 324 P C -0.172 177.224 177.300 0.160 0.000 1.193 324 P CA -0.150 62.990 63.100 0.067 0.000 0.765 324 P CB 0.456 32.072 31.700 -0.140 0.000 0.823 325 D N 2.340 122.843 120.400 0.172 0.000 2.643 325 D HA 0.192 4.734 4.640 -0.163 0.000 0.244 325 D C -0.257 176.205 176.300 0.270 0.000 1.257 325 D CA -0.526 53.645 54.000 0.286 0.000 0.831 325 D CB -0.863 40.138 40.800 0.336 0.000 1.043 325 D HN 0.298 nan 8.370 nan 0.000 0.488 326 F N -2.342 117.640 119.950 0.053 0.000 2.645 326 F HA 0.653 5.075 4.527 -0.176 0.000 0.310 326 F C -1.305 174.445 175.800 -0.083 0.000 1.102 326 F CA -1.699 56.282 58.000 -0.031 0.000 0.952 326 F CB 1.046 39.981 39.000 -0.109 0.000 1.326 326 F HN -0.276 nan 8.300 nan 0.000 0.456 327 V N 2.242 122.230 119.914 0.124 0.000 2.408 327 V HA 0.800 4.822 4.120 -0.163 0.000 0.267 327 V C 0.350 176.495 176.094 0.086 0.000 1.047 327 V CA 0.590 62.878 62.300 -0.021 0.000 0.937 327 V CB 0.198 32.020 31.823 -0.001 0.000 0.999 327 V HN 1.262 nan 8.190 nan 0.000 0.472 328 G N 4.492 113.260 108.800 -0.053 0.000 2.441 328 G HA2 0.450 4.312 3.960 -0.163 0.000 0.294 328 G HA3 0.450 4.312 3.960 -0.163 0.000 0.294 328 G C -1.560 173.305 174.900 -0.057 0.000 1.393 328 G CA -0.950 44.180 45.100 0.049 0.000 0.796 328 G HN 0.475 nan 8.290 nan 0.000 0.494 329 K N 1.071 121.476 120.400 0.008 0.000 2.347 329 K HA 0.391 4.613 4.320 -0.163 0.000 0.262 329 K C -0.322 176.319 176.600 0.069 0.000 1.052 329 K CA -0.609 55.677 56.287 -0.002 0.000 0.946 329 K CB 1.313 33.820 32.500 0.012 0.000 1.220 329 K HN 0.195 nan 8.250 nan 0.000 0.450 330 I N 3.129 123.754 120.570 0.091 0.000 2.352 330 I HA 0.129 4.201 4.170 -0.163 0.000 0.290 330 I C 0.356 176.683 176.117 0.351 0.000 1.036 330 I CA -0.178 61.276 61.300 0.257 0.000 1.336 330 I CB 0.810 39.035 38.000 0.374 0.000 1.407 330 I HN 0.627 nan 8.210 nan 0.000 0.497 331 Q N 4.213 124.214 119.800 0.334 0.000 2.245 331 Q HA 0.684 4.926 4.340 -0.163 0.000 0.256 331 Q C -0.219 176.002 176.000 0.370 0.000 0.942 331 Q CA -0.446 55.561 55.803 0.340 0.000 0.896 331 Q CB 2.079 30.931 28.738 0.190 0.000 1.272 331 Q HN 0.924 nan 8.270 nan 0.000 0.442 332 G N 2.193 111.223 108.800 0.382 0.000 2.694 332 G HA2 0.465 4.327 3.960 -0.163 0.000 0.246 332 G HA3 0.465 4.327 3.960 -0.163 0.000 0.246 332 G C -1.516 173.406 174.900 0.038 0.000 1.205 332 G CA -0.694 44.414 45.100 0.014 0.000 0.891 332 G HN 0.560 nan 8.290 nan 0.000 0.515 333 M N 0.328 119.816 119.600 -0.187 0.000 2.518 333 M HA 0.536 4.919 4.480 -0.163 0.000 0.300 333 M C -1.326 174.945 176.300 -0.049 0.000 1.175 333 M CA -0.499 54.768 55.300 -0.055 0.000 0.890 333 M CB 2.833 35.382 32.600 -0.085 0.000 1.710 333 M HN 0.237 nan 8.290 nan 0.000 0.453 334 L N 1.678 122.913 121.223 0.019 0.000 2.317 334 L HA 0.689 4.931 4.340 -0.163 0.000 0.281 334 L C -0.060 176.799 176.870 -0.018 0.000 1.024 334 L CA -0.526 54.313 54.840 -0.001 0.000 0.810 334 L CB 1.879 43.881 42.059 -0.095 0.000 1.240 334 L HN 0.736 nan 8.230 nan 0.000 0.427 335 T N 0.034 114.589 114.554 0.001 0.000 2.876 335 T HA 0.630 4.883 4.350 -0.163 0.000 0.289 335 T C -0.844 173.870 174.700 0.023 0.000 1.014 335 T CA -0.805 61.290 62.100 -0.008 0.000 0.986 335 T CB 2.410 71.271 68.868 -0.012 0.000 1.021 335 T HN 0.633 nan 8.240 nan 0.000 0.458 336 Q N 0.766 120.565 119.800 -0.002 0.000 2.418 336 Q HA 0.601 4.843 4.340 -0.163 0.000 0.282 336 Q C -1.764 174.216 176.000 -0.033 0.000 1.044 336 Q CA -0.693 55.106 55.803 -0.006 0.000 0.813 336 Q CB 2.512 31.253 28.738 0.005 0.000 1.428 336 Q HN 0.827 nan 8.270 nan 0.000 0.402 337 T N 1.845 116.363 114.554 -0.060 0.000 2.881 337 T HA 0.363 4.615 4.350 -0.163 0.000 0.290 337 T C -1.016 173.642 174.700 -0.069 0.000 1.000 337 T CA -0.481 61.577 62.100 -0.069 0.000 0.978 337 T CB 1.648 70.457 68.868 -0.098 0.000 0.997 337 T HN 0.523 nan 8.240 nan 0.000 0.443 338 T N 3.061 117.585 114.554 -0.049 0.000 2.727 338 T HA 0.171 4.423 4.350 -0.163 0.000 0.295 338 T C 1.520 176.188 174.700 -0.052 0.000 0.915 338 T CA -0.374 61.701 62.100 -0.041 0.000 1.066 338 T CB 0.652 69.505 68.868 -0.025 0.000 0.891 338 T HN 0.496 nan 8.240 nan 0.000 0.516 339 R N 2.043 122.506 120.500 -0.063 0.000 2.211 339 R HA -0.159 4.084 4.340 -0.163 0.000 0.240 339 R C 1.598 177.869 176.300 -0.047 0.000 1.144 339 R CA 1.555 57.615 56.100 -0.067 0.000 0.992 339 R CB 0.107 30.364 30.300 -0.073 0.000 0.869 339 R HN 0.592 nan 8.270 nan 0.000 0.462 340 E N 0.091 120.270 120.200 -0.035 0.000 2.028 340 E HA -0.167 4.085 4.350 -0.163 0.000 0.191 340 E C 1.156 177.741 176.600 -0.025 0.000 0.988 340 E CA 1.731 58.116 56.400 -0.026 0.000 0.799 340 E CB 0.052 29.741 29.700 -0.018 0.000 0.755 340 E HN 0.575 nan 8.360 nan 0.000 0.447 341 D N -2.447 117.938 120.400 -0.025 0.000 2.441 341 D HA 0.187 4.729 4.640 -0.163 0.000 0.210 341 D C 0.955 177.239 176.300 -0.027 0.000 1.102 341 D CA 0.499 54.486 54.000 -0.023 0.000 0.840 341 D CB 0.485 41.274 40.800 -0.018 0.000 0.990 341 D HN 0.211 nan 8.370 nan 0.000 0.505 342 G N 0.189 108.968 108.800 -0.035 0.000 2.132 342 G HA2 -0.247 3.615 3.960 -0.163 0.000 0.228 342 G HA3 -0.247 3.615 3.960 -0.163 0.000 0.228 342 G C 0.144 175.023 174.900 -0.035 0.000 1.000 342 G CA 0.207 45.284 45.100 -0.039 0.000 0.693 342 G HN 0.541 nan 8.290 nan 0.000 0.515 343 S N 0.589 116.270 115.700 -0.032 0.000 2.528 343 S HA 0.683 5.055 4.470 -0.163 0.000 0.277 343 S C 0.697 175.277 174.600 -0.032 0.000 1.297 343 S CA 0.966 59.149 58.200 -0.027 0.000 1.052 343 S CB 0.696 63.885 63.200 -0.020 0.000 0.917 343 S HN 1.452 nan 8.310 nan 0.000 0.492 344 T N 2.326 116.860 114.554 -0.033 0.000 2.916 344 T HA 0.839 5.091 4.350 -0.163 0.000 0.292 344 T C -0.826 173.848 174.700 -0.044 0.000 1.064 344 T CA -1.121 60.956 62.100 -0.039 0.000 1.011 344 T CB 1.492 70.333 68.868 -0.046 0.000 1.152 344 T HN 0.882 nan 8.240 nan 0.000 0.510 345 R N 0.044 120.510 120.500 -0.056 0.000 2.690 345 R HA 0.803 5.045 4.340 -0.163 0.000 0.269 345 R C -1.973 174.234 176.300 -0.155 0.000 1.037 345 R CA -1.331 54.709 56.100 -0.100 0.000 0.877 345 R CB 1.229 31.511 30.300 -0.030 0.000 1.255 345 R HN 1.038 nan 8.270 nan 0.000 0.467 346 A N 1.368 123.985 122.820 -0.338 0.000 2.539 346 A HA 0.752 4.974 4.320 -0.163 0.000 0.296 346 A C -1.539 175.646 177.584 -0.665 0.000 1.073 346 A CA -0.749 51.096 52.037 -0.320 0.000 0.700 346 A CB 1.741 20.625 19.000 -0.194 0.000 1.296 346 A HN 0.784 nan 8.150 nan 0.000 0.405 347 H N 0.694 119.725 119.070 -0.065 0.000 2.954 347 H HA 0.277 4.735 4.556 -0.163 0.000 0.361 347 H C -0.817 174.495 175.328 -0.026 0.000 1.122 347 H CA -0.714 55.301 56.048 -0.055 0.000 1.217 347 H CB 1.864 31.569 29.762 -0.095 0.000 1.776 347 H HN 0.819 nan 8.280 nan 0.000 0.533 348 K N 1.607 122.071 120.400 0.107 0.000 2.489 348 K HA 0.432 4.655 4.320 -0.163 0.000 0.278 348 K C -0.711 175.971 176.600 0.138 0.000 1.000 348 K CA 0.001 56.347 56.287 0.098 0.000 1.012 348 K CB 0.313 32.859 32.500 0.078 0.000 0.903 348 K HN 0.708 nan 8.250 nan 0.000 0.485 349 A N 2.859 125.799 122.820 0.199 0.000 2.572 349 A HA 0.581 4.803 4.320 -0.163 0.000 0.295 349 A C -1.311 176.484 177.584 0.352 0.000 1.072 349 A CA -0.764 51.424 52.037 0.251 0.000 0.691 349 A CB 2.096 21.211 19.000 0.191 0.000 1.291 349 A HN 0.629 nan 8.150 nan 0.000 0.404 350 T N 0.754 115.480 114.554 0.286 0.000 2.916 350 T HA 0.606 4.858 4.350 -0.163 0.000 0.298 350 T C -1.009 173.753 174.700 0.102 0.000 1.031 350 T CA -0.422 61.806 62.100 0.215 0.000 0.993 350 T CB 1.534 70.486 68.868 0.140 0.000 1.045 350 T HN 0.866 nan 8.240 nan 0.000 0.454 351 V N 1.933 121.821 119.914 -0.044 0.000 2.487 351 V HA 0.649 4.672 4.120 -0.163 0.000 0.298 351 V C 0.109 176.079 176.094 -0.207 0.000 1.028 351 V CA -0.850 61.289 62.300 -0.268 0.000 0.860 351 V CB 1.760 33.291 31.823 -0.488 0.000 0.991 351 V HN 0.904 nan 8.190 nan 0.000 0.427 352 S N 2.555 118.133 115.700 -0.203 0.000 2.420 352 S HA 0.236 4.608 4.470 -0.163 0.000 0.313 352 S C 1.344 175.716 174.600 -0.380 0.000 1.079 352 S CA 0.085 58.162 58.200 -0.204 0.000 1.104 352 S CB 0.880 64.022 63.200 -0.098 0.000 0.969 352 S HN 1.042 nan 8.310 nan 0.000 0.471 353 T N 1.952 116.122 114.554 -0.640 0.000 3.072 353 T HA 0.059 4.311 4.350 -0.163 0.000 0.266 353 T C 1.602 175.953 174.700 -0.583 0.000 1.127 353 T CA 0.858 62.198 62.100 -1.267 0.000 1.107 353 T CB -0.236 67.861 68.868 -1.284 0.000 0.910 353 T HN 0.609 nan 8.240 nan 0.000 0.513 354 G N 0.794 109.425 108.800 -0.282 0.000 2.939 354 G HA2 0.195 4.057 3.960 -0.163 0.000 0.210 354 G HA3 0.195 4.057 3.960 -0.163 0.000 0.210 354 G C 0.524 175.385 174.900 -0.065 0.000 1.160 354 G CA -0.036 44.989 45.100 -0.125 0.000 0.770 354 G HN 0.584 nan 8.290 nan 0.000 0.543 355 S N 0.325 115.991 115.700 -0.057 0.000 2.562 355 S HA 0.135 4.507 4.470 -0.163 0.000 0.281 355 S C 1.985 176.566 174.600 -0.032 0.000 1.333 355 S CA -0.001 58.182 58.200 -0.027 0.000 1.052 355 S CB 1.303 64.516 63.200 0.022 0.000 0.884 355 S HN 0.590 nan 8.310 nan 0.000 0.506 356 V N 2.925 122.736 119.914 -0.170 0.000 2.568 356 V HA -0.097 3.925 4.120 -0.163 0.000 0.253 356 V C 1.654 177.607 176.094 -0.236 0.000 1.072 356 V CA 1.584 63.743 62.300 -0.235 0.000 1.084 356 V CB -1.245 30.364 31.823 -0.357 0.000 0.676 356 V HN 0.954 nan 8.190 nan 0.000 0.469 357 H N -0.951 118.120 119.070 0.001 0.000 2.547 357 H HA 0.220 4.678 4.556 -0.164 0.000 0.266 357 H C 0.480 175.792 175.328 -0.027 0.000 0.988 357 H CA -0.160 55.872 56.048 -0.026 0.000 1.147 357 H CB -0.114 29.624 29.762 -0.039 0.000 1.365 357 H HN 0.581 nan 8.280 nan 0.000 0.589 358 F N 3.298 123.204 119.950 -0.073 0.000 2.515 358 F HA 0.157 4.584 4.527 -0.167 0.000 0.353 358 F C 0.416 176.171 175.800 -0.074 0.000 1.213 358 F CA -0.807 57.121 58.000 -0.121 0.000 1.194 358 F CB 0.303 39.225 39.000 -0.130 0.000 1.488 358 F HN -0.161 nan 8.300 nan 0.000 0.619 359 T N 3.766 118.071 114.554 -0.414 0.000 3.444 359 T HA 0.329 4.581 4.350 -0.163 0.000 0.265 359 T C -2.102 172.387 174.700 -0.352 0.000 1.537 359 T CA -1.780 60.136 62.100 -0.307 0.000 1.530 359 T CB 0.522 69.314 68.868 -0.126 0.000 0.958 359 T HN 0.218 nan 8.240 nan 0.000 0.684 360 P HA -0.138 nan 4.420 nan 0.000 0.215 360 P C 1.619 178.782 177.300 -0.228 0.000 1.157 360 P CA 1.010 63.866 63.100 -0.406 0.000 0.874 360 P CB 0.196 31.678 31.700 -0.363 0.000 0.790 361 K N 0.127 120.488 120.400 -0.064 0.000 2.097 361 K HA -0.088 4.134 4.320 -0.163 0.000 0.206 361 K C 1.805 178.530 176.600 0.208 0.000 1.049 361 K CA 1.412 57.764 56.287 0.107 0.000 0.933 361 K CB -1.203 31.380 32.500 0.138 0.000 0.717 361 K HN 0.098 nan 8.250 nan 0.000 0.442 362 L N -1.289 119.990 121.223 0.094 0.000 2.492 362 L HA 0.175 4.417 4.340 -0.163 0.000 0.223 362 L C 1.118 178.089 176.870 0.169 0.000 1.132 362 L CA 0.499 55.409 54.840 0.116 0.000 0.850 362 L CB -0.182 41.899 42.059 0.036 0.000 0.966 362 L HN 0.541 nan 8.230 nan 0.000 0.454 363 G N 0.456 109.301 108.800 0.076 0.000 2.134 363 G HA2 -0.226 3.636 3.960 -0.163 0.000 0.209 363 G HA3 -0.226 3.636 3.960 -0.163 0.000 0.209 363 G C 0.135 174.988 174.900 -0.079 0.000 0.993 363 G CA 0.137 45.232 45.100 -0.009 0.000 0.669 363 G HN 0.454 nan 8.290 nan 0.000 0.519 364 S N -1.591 114.027 115.700 -0.135 0.000 2.536 364 S HA 0.861 5.233 4.470 -0.163 0.000 0.271 364 S C -0.756 173.693 174.600 -0.252 0.000 1.134 364 S CA -0.296 57.820 58.200 -0.140 0.000 0.897 364 S CB 3.362 66.523 63.200 -0.065 0.000 1.094 364 S HN 1.195 nan 8.310 nan 0.000 0.473 365 V N 1.864 121.603 119.914 -0.291 0.000 3.078 365 V HA 0.650 4.672 4.120 -0.163 0.000 0.311 365 V C -0.819 175.057 176.094 -0.363 0.000 1.138 365 V CA -0.674 61.367 62.300 -0.431 0.000 1.007 365 V CB 2.151 33.499 31.823 -0.792 0.000 1.045 365 V HN 1.007 nan 8.190 nan 0.000 0.432 366 Q N 0.853 120.421 119.800 -0.386 0.000 2.356 366 Q HA 0.637 4.879 4.340 -0.163 0.000 0.270 366 Q C -2.195 173.562 176.000 -0.405 0.000 1.058 366 Q CA -0.562 55.084 55.803 -0.262 0.000 0.802 366 Q CB 2.274 30.943 28.738 -0.115 0.000 1.303 366 Q HN 0.692 nan 8.270 nan 0.000 0.444 367 Y N 0.199 120.483 120.300 -0.027 0.000 2.446 367 Y HA 0.382 4.832 4.550 -0.168 0.000 0.345 367 Y C 0.034 175.975 175.900 0.068 0.000 0.984 367 Y CA -0.944 57.144 58.100 -0.021 0.000 1.058 367 Y CB 2.212 40.650 38.460 -0.037 0.000 1.220 367 Y HN 0.513 nan 8.280 nan 0.000 0.455 368 T N -0.743 113.940 114.554 0.215 0.000 2.733 368 T HA 0.496 4.748 4.350 -0.163 0.000 0.294 368 T C -0.003 174.820 174.700 0.205 0.000 0.956 368 T CA -0.604 61.608 62.100 0.185 0.000 0.987 368 T CB 0.675 69.614 68.868 0.118 0.000 0.920 368 T HN 0.564 nan 8.240 nan 0.000 0.470 369 T N 2.270 116.970 114.554 0.243 0.000 2.936 369 T HA 0.301 4.553 4.350 -0.163 0.000 0.282 369 T C 1.156 175.938 174.700 0.137 0.000 1.003 369 T CA -0.670 61.546 62.100 0.192 0.000 1.005 369 T CB 1.128 70.112 68.868 0.194 0.000 1.097 369 T HN 0.824 nan 8.240 nan 0.000 0.532 370 D N -0.203 120.252 120.400 0.092 0.000 2.340 370 D HA 0.017 4.559 4.640 -0.163 0.000 0.220 370 D C 0.833 177.169 176.300 0.059 0.000 1.039 370 D CA 0.079 54.097 54.000 0.030 0.000 0.866 370 D CB 0.174 41.009 40.800 0.059 0.000 0.913 370 D HN 0.599 nan 8.370 nan 0.000 0.523 371 T N -2.121 112.528 114.554 0.158 0.000 2.626 371 T HA 0.496 4.748 4.350 -0.163 0.000 0.299 371 T C -0.954 173.891 174.700 0.242 0.000 1.181 371 T CA -0.719 61.517 62.100 0.227 0.000 1.053 371 T CB 1.854 70.707 68.868 -0.024 0.000 1.566 371 T HN 0.287 nan 8.240 nan 0.000 0.486 372 N N -0.835 117.886 118.700 0.034 0.000 3.344 372 N HA 0.478 5.121 4.740 -0.163 0.000 0.296 372 N C 0.358 175.766 175.510 -0.170 0.000 1.571 372 N CA 0.086 53.026 53.050 -0.183 0.000 0.844 372 N CB 0.285 38.619 38.487 -0.256 0.000 1.718 372 N HN 1.186 nan 8.380 nan 0.000 0.589 373 N N -1.509 117.061 118.700 -0.216 0.000 2.308 373 N HA -0.346 4.296 4.740 -0.163 0.000 0.217 373 N C -1.135 174.336 175.510 -0.065 0.000 0.387 373 N CA 2.345 55.339 53.050 -0.093 0.000 4.100 373 N CB -1.671 36.789 38.487 -0.045 0.000 0.810 373 N HN 0.798 nan 8.380 nan 0.000 0.245 374 D N 0.803 121.140 120.400 -0.106 0.000 2.479 374 D HA 0.602 5.144 4.640 -0.163 0.000 0.218 374 D C -0.882 175.322 176.300 -0.160 0.000 1.131 374 D CA 0.012 53.970 54.000 -0.070 0.000 0.916 374 D CB -0.036 40.791 40.800 0.044 0.000 1.022 374 D HN 0.405 nan 8.370 nan 0.000 0.515 375 L N 2.937 124.116 121.223 -0.072 0.000 4.000 375 L HA 0.017 4.260 4.340 -0.163 0.000 0.243 375 L C -0.622 176.265 176.870 0.029 0.000 1.026 375 L CA -0.488 54.300 54.840 -0.087 0.000 1.377 375 L CB 0.908 42.739 42.059 -0.381 0.000 1.954 375 L HN 0.280 nan 8.230 nan 0.000 0.710 376 Q N 0.774 120.593 119.800 0.030 0.000 2.382 376 Q HA 0.485 4.727 4.340 -0.163 0.000 0.229 376 Q C 0.494 176.534 176.000 0.067 0.000 1.006 376 Q CA -0.184 55.648 55.803 0.048 0.000 0.916 376 Q CB 1.315 30.069 28.738 0.027 0.000 1.235 376 Q HN 0.580 nan 8.270 nan 0.000 0.512 377 T N -3.052 111.544 114.554 0.070 0.000 2.897 377 T HA 0.516 4.768 4.350 -0.163 0.000 0.278 377 T C 0.898 175.631 174.700 0.055 0.000 0.981 377 T CA -0.218 61.928 62.100 0.076 0.000 0.973 377 T CB 1.157 70.070 68.868 0.076 0.000 1.092 377 T HN 0.921 nan 8.240 nan 0.000 0.543 378 G N 0.999 109.835 108.800 0.059 0.000 2.258 378 G HA2 -0.174 3.688 3.960 -0.163 0.000 0.274 378 G HA3 -0.174 3.688 3.960 -0.163 0.000 0.274 378 G C -0.126 174.793 174.900 0.032 0.000 1.021 378 G CA 0.173 45.301 45.100 0.047 0.000 0.798 378 G HN 0.835 nan 8.290 nan 0.000 0.507 379 Q N -0.089 119.733 119.800 0.036 0.000 2.304 379 Q HA 0.274 4.516 4.340 -0.163 0.000 0.270 379 Q C -0.219 175.789 176.000 0.015 0.000 1.035 379 Q CA -0.989 54.816 55.803 0.004 0.000 0.781 379 Q CB 1.222 29.959 28.738 -0.002 0.000 1.261 379 Q HN 0.263 nan 8.270 nan 0.000 0.444 380 N N 1.810 120.474 118.700 -0.060 0.000 2.365 380 N HA 0.039 4.681 4.740 -0.163 0.000 0.265 380 N C -0.655 174.880 175.510 0.041 0.000 1.288 380 N CA 0.793 53.793 53.050 -0.082 0.000 0.869 380 N CB 0.456 38.520 38.487 -0.704 0.000 1.071 380 N HN 0.366 nan 8.380 nan 0.000 0.480 381 T N 1.847 116.582 114.554 0.301 0.000 2.861 381 T HA 0.392 4.645 4.350 -0.163 0.000 0.287 381 T C 0.041 174.976 174.700 0.393 0.000 1.003 381 T CA -0.802 61.450 62.100 0.253 0.000 0.977 381 T CB 2.331 71.280 68.868 0.136 0.000 0.996 381 T HN 0.335 nan 8.240 nan 0.000 0.448 382 K N 1.970 122.551 120.400 0.301 0.000 2.318 382 K HA 0.663 4.885 4.320 -0.163 0.000 0.249 382 K C -1.699 175.017 176.600 0.194 0.000 0.942 382 K CA -0.874 55.572 56.287 0.264 0.000 0.808 382 K CB 1.619 34.281 32.500 0.269 0.000 1.189 382 K HN 0.508 nan 8.250 nan 0.000 0.428 383 F N 2.078 122.081 119.950 0.088 0.000 2.449 383 F HA 0.390 4.857 4.527 -0.100 0.000 0.342 383 F C -1.054 174.798 175.800 0.085 0.000 1.127 383 F CA -0.250 57.799 58.000 0.082 0.000 0.975 383 F CB 1.892 41.044 39.000 0.255 0.000 1.146 383 F HN 0.349 nan 8.300 nan 0.000 0.444 384 T N 8.408 122.506 114.554 -0.761 0.000 2.772 384 T HA 0.373 4.625 4.350 -0.163 0.000 0.288 384 T C -2.700 171.447 174.700 -0.921 0.000 0.994 384 T CA -1.274 60.458 62.100 -0.613 0.000 0.951 384 T CB 1.315 69.984 68.868 -0.331 0.000 0.933 384 T HN 0.369 nan 8.240 nan 0.000 0.447 385 P HA 0.280 nan 4.420 nan 0.000 0.275 385 P C -0.116 177.081 177.300 -0.171 0.000 1.228 385 P CA -0.274 62.632 63.100 -0.323 0.000 0.786 385 P CB 1.613 33.223 31.700 -0.150 0.000 0.927 386 V N 1.104 121.068 119.914 0.085 0.000 3.102 386 V HA 0.430 4.452 4.120 -0.163 0.000 0.225 386 V C 1.023 177.323 176.094 0.343 0.000 1.301 386 V CA 1.269 63.644 62.300 0.125 0.000 1.308 386 V CB 0.220 32.074 31.823 0.052 0.000 1.129 386 V HN 0.868 nan 8.190 nan 0.000 0.502 387 G N -0.042 108.962 108.800 0.341 0.000 2.650 387 G HA2 0.562 4.424 3.960 -0.163 0.000 0.310 387 G HA3 0.562 4.424 3.960 -0.163 0.000 0.310 387 G C -1.702 173.268 174.900 0.118 0.000 1.270 387 G CA 0.279 45.497 45.100 0.196 0.000 0.810 387 G HN 0.655 nan 8.290 nan 0.000 0.493 388 V N -1.262 118.640 119.914 -0.019 0.000 2.864 388 V HA 0.888 4.910 4.120 -0.163 0.000 0.314 388 V C 0.182 176.269 176.094 -0.012 0.000 1.073 388 V CA -0.943 61.355 62.300 -0.004 0.000 0.956 388 V CB 1.246 33.024 31.823 -0.074 0.000 1.023 388 V HN 1.191 nan 8.190 nan 0.000 0.435 389 I N -0.300 120.276 120.570 0.010 0.000 3.237 389 I HA 0.805 4.878 4.170 -0.163 0.000 0.308 389 I C -0.770 175.343 176.117 -0.006 0.000 1.093 389 I CA -0.717 60.580 61.300 -0.004 0.000 1.001 389 I CB 2.200 40.210 38.000 0.016 0.000 1.245 389 I HN 0.807 nan 8.210 nan 0.000 0.485 390 Q N 1.802 121.599 119.800 -0.004 0.000 2.352 390 Q HA 0.370 4.612 4.340 -0.163 0.000 0.270 390 Q C -2.354 173.670 176.000 0.040 0.000 1.006 390 Q CA -0.438 55.376 55.803 0.018 0.000 0.880 390 Q CB 2.864 31.614 28.738 0.020 0.000 1.392 390 Q HN 0.852 nan 8.270 nan 0.000 0.401 391 D N 0.694 121.125 120.400 0.051 0.000 2.350 391 D HA 0.670 5.212 4.640 -0.163 0.000 0.238 391 D C 0.223 176.569 176.300 0.077 0.000 0.989 391 D CA 0.737 54.773 54.000 0.060 0.000 0.921 391 D CB 1.703 42.528 40.800 0.042 0.000 1.297 391 D HN 0.866 nan 8.370 nan 0.000 0.490 392 G N 1.423 110.272 108.800 0.081 0.000 2.915 392 G HA2 -0.238 3.625 3.960 -0.163 0.000 0.337 392 G HA3 -0.238 3.625 3.960 -0.163 0.000 0.337 392 G C 0.284 175.249 174.900 0.108 0.000 1.477 392 G CA -0.635 44.512 45.100 0.078 0.000 0.916 392 G HN 0.550 nan 8.290 nan 0.000 0.550 393 N N 0.578 119.318 118.700 0.067 0.000 2.250 393 N HA 0.138 4.780 4.740 -0.163 0.000 0.256 393 N C 1.055 176.587 175.510 0.037 0.000 1.302 393 N CA 0.681 53.750 53.050 0.031 0.000 0.894 393 N CB -0.152 38.306 38.487 -0.047 0.000 1.067 393 N HN 1.321 nan 8.380 nan 0.000 0.487 394 N N 0.134 118.793 118.700 -0.069 0.000 2.681 394 N HA -0.201 4.441 4.740 -0.163 0.000 0.259 394 N C -1.120 174.429 175.510 0.065 0.000 1.066 394 N CA 0.532 53.559 53.050 -0.039 0.000 0.717 394 N CB -1.919 36.564 38.487 -0.008 0.000 0.885 394 N HN 0.504 nan 8.380 nan 0.000 0.547 395 H N 1.343 120.357 119.070 -0.092 0.000 2.998 395 H HA -0.043 4.416 4.556 -0.161 0.000 0.353 395 H C 0.832 176.160 175.328 -0.001 0.000 1.099 395 H CA 0.409 56.421 56.048 -0.059 0.000 1.393 395 H CB 0.357 30.026 29.762 -0.155 0.000 1.343 395 H HN 0.448 nan 8.280 nan 0.000 0.609 396 Q N 0.544 120.434 119.800 0.151 0.000 2.480 396 Q HA -0.289 3.953 4.340 -0.163 0.000 0.265 396 Q C 1.088 177.111 176.000 0.039 0.000 1.072 396 Q CA 0.948 56.789 55.803 0.062 0.000 1.018 396 Q CB -1.268 27.497 28.738 0.045 0.000 1.433 396 Q HN 0.748 nan 8.270 nan 0.000 0.513 397 N N 0.637 119.369 118.700 0.053 0.000 2.354 397 N HA -0.125 4.517 4.740 -0.163 0.000 0.179 397 N C 0.418 175.943 175.510 0.026 0.000 1.021 397 N CA 1.710 54.785 53.050 0.041 0.000 0.887 397 N CB 0.251 38.765 38.487 0.045 0.000 0.974 397 N HN 0.718 nan 8.380 nan 0.000 0.437 398 E N -0.334 119.873 120.200 0.012 0.000 2.408 398 E HA 0.525 4.777 4.350 -0.163 0.000 0.275 398 E C -3.129 173.446 176.600 -0.042 0.000 0.935 398 E CA -2.150 54.246 56.400 -0.006 0.000 0.775 398 E CB 2.552 32.260 29.700 0.012 0.000 1.277 398 E HN -0.117 nan 8.360 nan 0.000 0.455 399 P HA 0.070 nan 4.420 nan 0.000 0.279 399 P C -0.937 176.312 177.300 -0.086 0.000 1.282 399 P CA -0.415 62.667 63.100 -0.030 0.000 0.788 399 P CB 0.471 32.193 31.700 0.037 0.000 1.139 400 Q N -0.192 119.594 119.800 -0.023 0.000 2.508 400 Q HA 0.125 4.367 4.340 -0.163 0.000 0.247 400 Q C 1.265 177.198 176.000 -0.113 0.000 1.047 400 Q CA -0.299 55.474 55.803 -0.050 0.000 0.783 400 Q CB 1.030 29.806 28.738 0.064 0.000 1.172 400 Q HN 0.400 nan 8.270 nan 0.000 0.515 401 Q N 0.606 120.139 119.800 -0.446 0.000 2.297 401 Q HA -0.176 4.067 4.340 -0.163 0.000 0.208 401 Q C 0.364 176.074 176.000 -0.483 0.000 0.981 401 Q CA 1.513 56.904 55.803 -0.687 0.000 0.876 401 Q CB -0.012 28.016 28.738 -1.183 0.000 0.921 401 Q HN 0.718 nan 8.270 nan 0.000 0.446 402 W N 0.729 121.970 121.300 -0.099 0.000 3.330 402 W HA 0.402 4.968 4.660 -0.156 0.000 0.348 402 W C -0.204 176.365 176.519 0.083 0.000 1.205 402 W CA -0.937 56.393 57.345 -0.024 0.000 1.841 402 W CB 1.159 30.546 29.460 -0.121 0.000 1.084 402 W HN -0.069 nan 8.180 nan 0.000 0.665 403 V N 3.015 123.094 119.914 0.275 0.000 2.357 403 V HA 0.399 4.421 4.120 -0.163 0.000 0.284 403 V C -0.045 176.140 176.094 0.152 0.000 1.018 403 V CA -1.044 61.379 62.300 0.205 0.000 0.841 403 V CB 0.426 32.342 31.823 0.154 0.000 0.991 403 V HN -0.011 nan 8.190 nan 0.000 0.437 404 L N 9.730 131.030 121.223 0.128 0.000 2.439 404 L HA 0.416 4.658 4.340 -0.163 0.000 0.269 404 L C -1.730 175.100 176.870 -0.066 0.000 1.179 404 L CA -1.295 53.574 54.840 0.049 0.000 0.828 404 L CB 0.942 43.029 42.059 0.047 0.000 1.106 404 L HN 0.519 nan 8.230 nan 0.000 0.467 405 P HA 0.126 nan 4.420 nan 0.000 0.279 405 P C -1.313 175.797 177.300 -0.316 0.000 1.276 405 P CA -0.687 62.310 63.100 -0.172 0.000 0.801 405 P CB 0.689 32.333 31.700 -0.094 0.000 1.127 406 N N -0.066 118.554 118.700 -0.134 0.000 2.558 406 N HA 0.148 4.790 4.740 -0.163 0.000 0.233 406 N C 0.741 176.201 175.510 -0.084 0.000 1.038 406 N CA -0.235 52.738 53.050 -0.128 0.000 0.934 406 N CB -0.089 38.371 38.487 -0.044 0.000 1.175 406 N HN 0.403 nan 8.380 nan 0.000 0.512 407 Y N 0.338 120.682 120.300 0.074 0.000 2.298 407 Y HA -0.197 4.254 4.550 -0.166 0.000 0.287 407 Y C 1.704 177.550 175.900 -0.091 0.000 1.164 407 Y CA 0.508 58.590 58.100 -0.030 0.000 1.229 407 Y CB 0.258 38.730 38.460 0.020 0.000 0.977 407 Y HN 0.434 nan 8.280 nan 0.000 0.538 408 S N -0.888 114.861 115.700 0.083 0.000 2.554 408 S HA 0.354 4.726 4.470 -0.163 0.000 0.226 408 S C 1.285 175.872 174.600 -0.021 0.000 0.980 408 S CA 0.158 58.374 58.200 0.026 0.000 0.939 408 S CB 0.091 63.317 63.200 0.042 0.000 0.832 408 S HN 0.739 nan 8.310 nan 0.000 0.486 409 G N 2.994 111.776 108.800 -0.030 0.000 2.574 409 G HA2 -0.328 3.534 3.960 -0.163 0.000 0.286 409 G HA3 -0.328 3.534 3.960 -0.163 0.000 0.286 409 G C 0.631 175.490 174.900 -0.068 0.000 1.212 409 G CA 0.216 45.289 45.100 -0.045 0.000 0.979 409 G HN 0.323 nan 8.290 nan 0.000 0.557 410 R N 0.147 120.601 120.500 -0.077 0.000 2.193 410 R HA 0.052 4.294 4.340 -0.163 0.000 0.213 410 R C 2.804 179.049 176.300 -0.092 0.000 1.055 410 R CA 1.544 57.589 56.100 -0.092 0.000 0.995 410 R CB -1.341 28.911 30.300 -0.080 0.000 0.893 410 R HN 0.591 nan 8.270 nan 0.000 0.459 411 T N 0.087 114.603 114.554 -0.064 0.000 2.869 411 T HA -0.038 4.215 4.350 -0.163 0.000 0.270 411 T C 0.939 175.603 174.700 -0.059 0.000 1.082 411 T CA 1.497 63.568 62.100 -0.047 0.000 1.123 411 T CB -0.035 68.820 68.868 -0.022 0.000 0.856 411 T HN 0.529 nan 8.240 nan 0.000 0.499 412 G N -0.938 107.808 108.800 -0.091 0.000 2.355 412 G HA2 0.375 4.237 3.960 -0.163 0.000 0.296 412 G HA3 0.375 4.237 3.960 -0.163 0.000 0.296 412 G C -1.442 173.387 174.900 -0.118 0.000 1.507 412 G CA -0.962 44.074 45.100 -0.108 0.000 0.823 412 G HN 0.130 nan 8.290 nan 0.000 0.569 413 H N 0.282 119.359 119.070 0.011 0.000 2.745 413 H HA 0.186 4.644 4.556 -0.163 0.000 0.373 413 H C 0.665 176.013 175.328 0.033 0.000 1.226 413 H CA 0.188 56.245 56.048 0.014 0.000 1.435 413 H CB 0.601 30.367 29.762 0.007 0.000 1.461 413 H HN 0.359 nan 8.280 nan 0.000 0.616 414 N N 0.315 119.137 118.700 0.203 0.000 2.482 414 N HA 0.145 4.787 4.740 -0.163 0.000 0.260 414 N C -0.248 175.340 175.510 0.130 0.000 1.236 414 N CA -0.157 53.009 53.050 0.194 0.000 0.938 414 N CB 0.884 39.489 38.487 0.196 0.000 1.128 414 N HN 0.358 nan 8.380 nan 0.000 0.448 415 V N -1.951 118.022 119.914 0.098 0.000 3.160 415 V HA 0.483 4.505 4.120 -0.163 0.000 0.310 415 V C -0.193 175.885 176.094 -0.027 0.000 1.181 415 V CA -0.925 61.319 62.300 -0.094 0.000 1.047 415 V CB 1.320 32.941 31.823 -0.338 0.000 1.068 415 V HN 0.926 nan 8.190 nan 0.000 0.441 416 H N -0.764 118.359 119.070 0.088 0.000 2.690 416 H HA -0.151 4.306 4.556 -0.164 0.000 0.309 416 H C -0.098 175.283 175.328 0.088 0.000 1.138 416 H CA 0.637 56.730 56.048 0.074 0.000 1.142 416 H CB -1.466 28.330 29.762 0.057 0.000 1.410 416 H HN 0.530 nan 8.280 nan 0.000 0.409 417 L N 0.317 121.645 121.223 0.176 0.000 2.417 417 L HA 0.407 4.649 4.340 -0.163 0.000 0.268 417 L C 1.165 178.122 176.870 0.145 0.000 1.158 417 L CA -0.136 54.807 54.840 0.172 0.000 0.819 417 L CB 0.670 42.826 42.059 0.163 0.000 1.112 417 L HN 0.391 nan 8.230 nan 0.000 0.458 418 A N 4.762 127.669 122.820 0.145 0.000 2.425 418 A HA 0.415 4.637 4.320 -0.163 0.000 0.249 418 A C -2.066 175.583 177.584 0.108 0.000 1.084 418 A CA -1.114 50.999 52.037 0.127 0.000 0.781 418 A CB -0.419 18.664 19.000 0.138 0.000 1.019 418 A HN 0.492 nan 8.150 nan 0.000 0.490 419 P HA 0.225 nan 4.420 nan 0.000 0.271 419 P C -0.092 177.228 177.300 0.032 0.000 1.244 419 P CA 0.148 63.281 63.100 0.056 0.000 0.793 419 P CB 0.546 32.274 31.700 0.046 0.000 0.984 420 A N 1.022 123.846 122.820 0.006 0.000 2.351 420 A HA 0.457 4.679 4.320 -0.163 0.000 0.257 420 A C -0.161 177.355 177.584 -0.114 0.000 1.087 420 A CA -0.395 51.624 52.037 -0.029 0.000 0.798 420 A CB 0.129 19.116 19.000 -0.021 0.000 1.033 420 A HN 0.355 nan 8.150 nan 0.000 0.488 421 V N 0.381 120.179 119.914 -0.194 0.000 2.628 421 V HA 0.789 4.812 4.120 -0.163 0.000 0.306 421 V C 0.221 176.113 176.094 -0.336 0.000 1.045 421 V CA 0.225 62.286 62.300 -0.398 0.000 0.905 421 V CB 1.442 32.928 31.823 -0.561 0.000 0.997 421 V HN 1.488 nan 8.190 nan 0.000 0.436 422 A N 5.406 128.016 122.820 -0.350 0.000 2.540 422 A HA 0.830 5.052 4.320 -0.163 0.000 0.297 422 A C -3.100 174.432 177.584 -0.086 0.000 1.056 422 A CA -1.192 50.741 52.037 -0.174 0.000 0.700 422 A CB 1.922 20.866 19.000 -0.094 0.000 1.280 422 A HN 0.596 nan 8.150 nan 0.000 0.398 423 P HA 0.153 nan 4.420 nan 0.000 0.276 423 P C 0.804 178.159 177.300 0.092 0.000 1.264 423 P CA 0.352 63.509 63.100 0.095 0.000 0.769 423 P CB 1.033 32.800 31.700 0.111 0.000 0.840 424 T N 0.691 115.317 114.554 0.119 0.000 2.939 424 T HA 0.022 4.274 4.350 -0.163 0.000 0.254 424 T C 0.657 175.447 174.700 0.150 0.000 1.041 424 T CA -0.010 62.157 62.100 0.112 0.000 1.142 424 T CB -0.719 68.213 68.868 0.107 0.000 0.874 424 T HN 0.178 nan 8.240 nan 0.000 0.452 425 F N 4.633 124.627 119.950 0.074 0.000 2.578 425 F HA 0.342 4.771 4.527 -0.163 0.000 0.381 425 F C -2.351 173.493 175.800 0.073 0.000 1.069 425 F CA -2.477 55.575 58.000 0.087 0.000 1.231 425 F CB 0.287 39.356 39.000 0.116 0.000 1.086 425 F HN 0.011 nan 8.300 nan 0.000 0.564 426 P HA 0.186 nan 4.420 nan 0.000 0.263 426 P C 0.292 177.580 177.300 -0.021 0.000 1.195 426 P CA 1.233 64.218 63.100 -0.192 0.000 0.762 426 P CB 0.568 32.090 31.700 -0.297 0.000 0.799 427 G N 1.796 110.623 108.800 0.046 0.000 2.175 427 G HA2 -0.201 3.661 3.960 -0.163 0.000 0.244 427 G HA3 -0.201 3.661 3.960 -0.163 0.000 0.244 427 G C -0.008 174.973 174.900 0.136 0.000 0.982 427 G CA -0.351 44.797 45.100 0.080 0.000 0.641 427 G HN 0.540 nan 8.290 nan 0.000 0.527 428 E N 0.022 120.336 120.200 0.190 0.000 2.222 428 E HA 0.668 4.920 4.350 -0.163 0.000 0.272 428 E C -0.062 176.620 176.600 0.138 0.000 0.982 428 E CA -0.518 55.999 56.400 0.194 0.000 0.842 428 E CB 1.226 31.092 29.700 0.276 0.000 1.144 428 E HN 0.386 nan 8.360 nan 0.000 0.397 429 Q N 1.015 120.887 119.800 0.120 0.000 2.423 429 Q HA 0.327 4.569 4.340 -0.163 0.000 0.278 429 Q C -1.132 174.886 176.000 0.030 0.000 1.097 429 Q CA -1.110 54.742 55.803 0.082 0.000 0.809 429 Q CB 1.890 30.683 28.738 0.092 0.000 1.391 429 Q HN 0.231 nan 8.270 nan 0.000 0.428 430 L N 1.603 122.790 121.223 -0.060 0.000 2.461 430 L HA 0.142 4.384 4.340 -0.163 0.000 0.272 430 L C -0.555 176.077 176.870 -0.396 0.000 1.197 430 L CA 0.306 54.989 54.840 -0.261 0.000 0.836 430 L CB 0.212 41.904 42.059 -0.611 0.000 1.105 430 L HN 0.483 nan 8.230 nan 0.000 0.477 431 L N 4.094 125.111 121.223 -0.343 0.000 2.276 431 L HA 0.485 4.727 4.340 -0.163 0.000 0.286 431 L C -0.844 175.771 176.870 -0.425 0.000 1.024 431 L CA 0.147 54.804 54.840 -0.304 0.000 0.826 431 L CB 0.294 42.262 42.059 -0.152 0.000 1.211 431 L HN 0.254 nan 8.230 nan 0.000 0.422 432 F N 4.547 124.459 119.950 -0.063 0.000 2.397 432 F HA 0.454 4.882 4.527 -0.164 0.000 0.331 432 F C -0.222 175.465 175.800 -0.189 0.000 1.090 432 F CA -0.206 57.809 58.000 0.024 0.000 1.065 432 F CB 0.940 40.074 39.000 0.223 0.000 1.184 432 F HN 0.262 nan 8.300 nan 0.000 0.499 433 F N 2.404 122.492 119.950 0.231 0.000 2.313 433 F HA 0.400 4.829 4.527 -0.164 0.000 0.369 433 F C 0.381 176.241 175.800 0.100 0.000 1.109 433 F CA -0.605 57.450 58.000 0.092 0.000 1.132 433 F CB 0.733 39.700 39.000 -0.055 0.000 1.291 433 F HN 0.340 nan 8.300 nan 0.000 0.496 434 R N 1.941 122.546 120.500 0.175 0.000 2.540 434 R HA 0.754 4.996 4.340 -0.163 0.000 0.287 434 R C -0.751 175.567 176.300 0.030 0.000 0.980 434 R CA -0.211 55.932 56.100 0.071 0.000 0.966 434 R CB 1.245 31.555 30.300 0.016 0.000 1.106 434 R HN 0.651 nan 8.270 nan 0.000 0.480 435 S N 0.520 116.203 115.700 -0.028 0.000 2.697 435 S HA 0.469 4.841 4.470 -0.163 0.000 0.289 435 S C -1.367 173.173 174.600 -0.100 0.000 1.149 435 S CA -0.706 57.474 58.200 -0.033 0.000 0.850 435 S CB 2.270 65.470 63.200 0.001 0.000 1.151 435 S HN 0.634 nan 8.310 nan 0.000 0.491 436 T N 2.436 116.939 114.554 -0.086 0.000 2.864 436 T HA 0.406 4.659 4.350 -0.163 0.000 0.310 436 T C -0.201 174.426 174.700 -0.121 0.000 1.040 436 T CA -0.376 61.649 62.100 -0.125 0.000 0.977 436 T CB 0.278 69.088 68.868 -0.095 0.000 0.976 436 T HN 0.415 nan 8.240 nan 0.000 0.459 437 M N 5.355 124.829 119.600 -0.211 0.000 2.239 437 M HA 0.232 4.614 4.480 -0.163 0.000 0.348 437 M C -1.958 174.246 176.300 -0.160 0.000 1.239 437 M CA -1.732 53.415 55.300 -0.254 0.000 1.114 437 M CB 0.115 32.378 32.600 -0.562 0.000 1.641 437 M HN 0.226 nan 8.290 nan 0.000 0.453 438 P HA 0.096 nan 4.420 nan 0.000 0.271 438 P C -0.255 177.007 177.300 -0.063 0.000 1.216 438 P CA -0.134 62.943 63.100 -0.039 0.000 0.771 438 P CB 0.408 32.121 31.700 0.023 0.000 0.864 439 G N 1.545 110.300 108.800 -0.076 0.000 2.353 439 G HA2 0.305 4.168 3.960 -0.163 0.000 0.284 439 G HA3 0.305 4.168 3.960 -0.163 0.000 0.284 439 G C 0.640 175.503 174.900 -0.062 0.000 1.172 439 G CA -0.487 44.562 45.100 -0.085 0.000 0.854 439 G HN 0.563 nan 8.290 nan 0.000 0.485 440 C N 0.653 119.927 119.300 -0.044 0.000 3.070 440 C HA 0.591 4.953 4.460 -0.163 0.000 0.280 440 C C 1.030 175.994 174.990 -0.044 0.000 1.264 440 C CA -0.172 58.831 59.018 -0.025 0.000 1.690 440 C CB -1.191 26.560 27.740 0.019 0.000 2.049 440 C HN 0.664 nan 8.230 nan 0.000 0.636 441 S N -1.560 114.095 115.700 -0.076 0.000 2.715 441 S HA 0.513 4.885 4.470 -0.163 0.000 0.290 441 S C -0.117 174.404 174.600 -0.133 0.000 1.008 441 S CA 0.330 58.473 58.200 -0.095 0.000 0.850 441 S CB 0.512 63.685 63.200 -0.044 0.000 1.059 441 S HN 1.135 nan 8.310 nan 0.000 0.455 442 G N 1.468 110.148 108.800 -0.200 0.000 2.562 442 G HA2 -0.208 3.654 3.960 -0.163 0.000 0.250 442 G HA3 -0.208 3.654 3.960 -0.163 0.000 0.250 442 G C -1.179 173.418 174.900 -0.504 0.000 1.269 442 G CA 0.295 45.263 45.100 -0.221 0.000 0.919 442 G HN 1.007 nan 8.290 nan 0.000 0.574 443 Y N 1.627 121.795 120.300 -0.221 0.000 2.562 443 Y HA 0.466 4.920 4.550 -0.160 0.000 0.363 443 Y C -1.781 174.033 175.900 -0.144 0.000 0.991 443 Y CA -1.449 56.495 58.100 -0.259 0.000 1.121 443 Y CB 1.107 39.219 38.460 -0.581 0.000 1.159 443 Y HN 0.438 nan 8.280 nan 0.000 0.651 444 P HA 0.011 nan 4.420 nan 0.000 0.274 444 P C -0.132 177.123 177.300 -0.074 0.000 1.231 444 P CA -0.272 62.798 63.100 -0.049 0.000 0.790 444 P CB 1.229 32.881 31.700 -0.079 0.000 0.951 445 N N 2.625 121.268 118.700 -0.095 0.000 2.399 445 N HA 0.102 4.744 4.740 -0.163 0.000 0.259 445 N C 0.675 176.053 175.510 -0.220 0.000 1.160 445 N CA 0.093 53.059 53.050 -0.141 0.000 0.946 445 N CB -0.167 38.229 38.487 -0.152 0.000 1.156 445 N HN 0.326 nan 8.380 nan 0.000 0.489 446 M N 1.450 120.922 119.600 -0.214 0.000 2.495 446 M HA 0.097 4.480 4.480 -0.163 0.000 0.237 446 M C -0.004 176.110 176.300 -0.310 0.000 1.131 446 M CA -0.014 55.131 55.300 -0.259 0.000 1.032 446 M CB -0.143 32.341 32.600 -0.193 0.000 1.513 446 M HN 0.383 nan 8.290 nan 0.000 0.488 447 N N 1.596 120.096 118.700 -0.332 0.000 2.475 447 N HA 0.265 4.907 4.740 -0.163 0.000 0.267 447 N C -1.250 173.971 175.510 -0.482 0.000 1.169 447 N CA -0.144 52.681 53.050 -0.374 0.000 0.947 447 N CB 0.873 39.119 38.487 -0.402 0.000 1.061 447 N HN 0.042 nan 8.380 nan 0.000 0.466 448 L N 3.340 124.311 121.223 -0.419 0.000 2.415 448 L HA 0.354 4.596 4.340 -0.163 0.000 0.268 448 L C -1.428 175.262 176.870 -0.300 0.000 0.984 448 L CA -0.582 53.980 54.840 -0.464 0.000 0.853 448 L CB 1.246 43.056 42.059 -0.415 0.000 1.215 448 L HN 0.446 nan 8.230 nan 0.000 0.419 449 D N 4.333 124.516 120.400 -0.362 0.000 2.233 449 D HA 0.461 5.003 4.640 -0.163 0.000 0.240 449 D C -0.401 176.000 176.300 0.169 0.000 1.074 449 D CA -0.072 53.899 54.000 -0.048 0.000 0.838 449 D CB 1.554 42.282 40.800 -0.119 0.000 1.124 449 D HN 0.658 nan 8.370 nan 0.000 0.475 450 C N 0.508 119.992 119.300 0.307 0.000 2.486 450 C HA 0.562 4.924 4.460 -0.163 0.000 0.348 450 C C 1.680 176.953 174.990 0.472 0.000 1.203 450 C CA -0.823 58.393 59.018 0.330 0.000 1.911 450 C CB 0.262 28.109 27.740 0.178 0.000 2.340 450 C HN 0.663 nan 8.230 nan 0.000 0.511 451 L N 0.297 121.754 121.223 0.391 0.000 2.446 451 L HA 0.314 4.556 4.340 -0.163 0.000 0.219 451 L C 0.011 177.059 176.870 0.296 0.000 1.116 451 L CA 0.820 55.894 54.840 0.389 0.000 0.844 451 L CB -0.380 41.879 42.059 0.334 0.000 0.970 451 L HN 0.614 nan 8.230 nan 0.000 0.457 452 L N -1.105 120.133 121.223 0.025 0.000 2.482 452 L HA 0.443 4.685 4.340 -0.163 0.000 0.263 452 L C -2.691 173.817 176.870 -0.604 0.000 0.957 452 L CA -1.885 52.717 54.840 -0.397 0.000 0.836 452 L CB 2.218 44.274 42.059 -0.007 0.000 1.324 452 L HN -0.342 nan 8.230 nan 0.000 0.406 453 P HA 0.062 nan 4.420 nan 0.000 0.272 453 P C -0.038 177.034 177.300 -0.380 0.000 1.223 453 P CA -0.296 62.338 63.100 -0.777 0.000 0.784 453 P CB 0.829 31.872 31.700 -1.094 0.000 0.923 454 Q N 2.579 122.260 119.800 -0.199 0.000 2.152 454 Q HA -0.242 4.001 4.340 -0.163 0.000 0.206 454 Q C 1.471 177.428 176.000 -0.071 0.000 0.985 454 Q CA 1.941 57.684 55.803 -0.100 0.000 0.863 454 Q CB -0.500 28.198 28.738 -0.066 0.000 0.904 454 Q HN 0.427 nan 8.270 nan 0.000 0.422 455 E N -1.589 118.575 120.200 -0.059 0.000 2.347 455 E HA -0.155 4.097 4.350 -0.163 0.000 0.196 455 E C 1.357 177.987 176.600 0.049 0.000 1.008 455 E CA 0.558 56.964 56.400 0.009 0.000 0.852 455 E CB -0.592 29.127 29.700 0.031 0.000 0.783 455 E HN 0.446 nan 8.360 nan 0.000 0.505 456 W N 1.459 122.528 121.300 -0.385 0.000 2.418 456 W HA 0.017 4.580 4.660 -0.161 0.000 0.292 456 W C 2.341 178.390 176.519 -0.784 0.000 1.213 456 W CA 0.153 57.061 57.345 -0.730 0.000 1.283 456 W CB -0.890 28.129 29.460 -0.736 0.000 1.119 456 W HN -0.098 nan 8.180 nan 0.000 0.542 457 V N 0.579 120.422 119.914 -0.118 0.000 2.261 457 V HA -0.332 3.690 4.120 -0.163 0.000 0.246 457 V C 2.244 178.365 176.094 0.046 0.000 1.047 457 V CA 2.160 64.468 62.300 0.014 0.000 1.015 457 V CB -1.052 30.793 31.823 0.036 0.000 0.642 457 V HN 0.203 nan 8.190 nan 0.000 0.446 458 Q N -0.967 118.840 119.800 0.012 0.000 2.096 458 Q HA -0.246 3.996 4.340 -0.163 0.000 0.204 458 Q C 2.328 178.403 176.000 0.125 0.000 0.982 458 Q CA 1.904 57.739 55.803 0.053 0.000 0.850 458 Q CB -0.377 28.375 28.738 0.022 0.000 0.901 458 Q HN 0.749 nan 8.270 nan 0.000 0.422 459 H N 0.244 119.274 119.070 -0.068 0.000 2.299 459 H HA -0.100 4.358 4.556 -0.164 0.000 0.302 459 H C 1.887 177.263 175.328 0.080 0.000 1.078 459 H CA 1.463 57.466 56.048 -0.076 0.000 1.323 459 H CB -0.171 29.441 29.762 -0.249 0.000 1.381 459 H HN 0.278 nan 8.280 nan 0.000 0.498 460 F N -0.436 119.565 119.950 0.085 0.000 2.126 460 F HA -0.277 4.155 4.527 -0.159 0.000 0.299 460 F C 2.662 178.499 175.800 0.062 0.000 1.096 460 F CA 0.801 58.839 58.000 0.064 0.000 1.255 460 F CB -0.540 38.577 39.000 0.195 0.000 0.997 460 F HN 0.214 nan 8.300 nan 0.000 0.479 461 Y N 1.213 121.617 120.300 0.174 0.000 2.274 461 Y HA -0.242 4.214 4.550 -0.158 0.000 0.290 461 Y C 2.489 178.407 175.900 0.029 0.000 1.145 461 Y CA 1.376 59.531 58.100 0.093 0.000 1.203 461 Y CB -0.301 38.201 38.460 0.070 0.000 0.984 461 Y HN -0.011 nan 8.280 nan 0.000 0.533 462 Q N 0.198 120.046 119.800 0.081 0.000 2.033 462 Q HA -0.130 4.112 4.340 -0.163 0.000 0.196 462 Q C 2.112 178.035 176.000 -0.128 0.000 0.970 462 Q CA 1.458 57.236 55.803 -0.041 0.000 0.828 462 Q CB -0.259 28.471 28.738 -0.013 0.000 0.895 462 Q HN 0.525 nan 8.270 nan 0.000 0.440 463 E N 0.620 120.719 120.200 -0.169 0.000 2.047 463 E HA -0.044 4.208 4.350 -0.163 0.000 0.191 463 E C 0.737 177.290 176.600 -0.078 0.000 0.987 463 E CA 0.938 57.241 56.400 -0.161 0.000 0.799 463 E CB -0.269 29.267 29.700 -0.273 0.000 0.752 463 E HN 0.320 nan 8.360 nan 0.000 0.449 464 A N 0.565 123.363 122.820 -0.037 0.000 2.640 464 A HA -0.190 4.032 4.320 -0.163 0.000 0.300 464 A C 0.647 178.230 177.584 -0.001 0.000 1.499 464 A CA 0.731 52.752 52.037 -0.026 0.000 0.759 464 A CB -2.073 16.872 19.000 -0.092 0.000 1.048 464 A HN 0.303 nan 8.150 nan 0.000 0.450 465 A N 0.034 122.891 122.820 0.062 0.000 2.401 465 A HA 0.619 4.841 4.320 -0.163 0.000 0.259 465 A C -1.758 175.854 177.584 0.046 0.000 1.103 465 A CA -1.139 50.958 52.037 0.099 0.000 0.789 465 A CB 0.029 19.175 19.000 0.243 0.000 1.035 465 A HN 0.391 nan 8.150 nan 0.000 0.491 466 P HA 0.282 nan 4.420 nan 0.000 0.271 466 P C -0.466 176.658 177.300 -0.294 0.000 1.216 466 P CA 0.163 63.181 63.100 -0.137 0.000 0.776 466 P CB 0.915 32.537 31.700 -0.130 0.000 0.881 467 A N 3.375 125.911 122.820 -0.474 0.000 2.302 467 A HA 0.118 4.340 4.320 -0.163 0.000 0.295 467 A C 0.894 177.784 177.584 -1.157 0.000 1.235 467 A CA -0.157 51.243 52.037 -1.061 0.000 0.876 467 A CB -0.185 18.406 19.000 -0.682 0.000 1.133 467 A HN 0.562 nan 8.150 nan 0.000 0.533 468 Q N 1.187 119.894 119.800 -1.821 0.000 2.444 468 Q HA 0.112 4.354 4.340 -0.163 0.000 0.206 468 Q C 0.562 176.066 176.000 -0.827 0.000 0.948 468 Q CA 0.711 55.862 55.803 -1.087 0.000 0.946 468 Q CB 0.215 28.403 28.738 -0.917 0.000 1.027 468 Q HN 0.757 nan 8.270 nan 0.000 0.513 469 S N -0.216 114.906 115.700 -0.964 0.000 2.661 469 S HA 0.136 4.509 4.470 -0.163 0.000 0.268 469 S C -1.184 173.266 174.600 -0.250 0.000 1.162 469 S CA -0.548 57.443 58.200 -0.349 0.000 0.817 469 S CB 0.997 64.197 63.200 -0.000 0.000 1.141 469 S HN 0.157 nan 8.310 nan 0.000 0.477 470 D N 0.615 120.972 120.400 -0.073 0.000 2.349 470 D HA 0.281 4.824 4.640 -0.163 0.000 0.214 470 D C 0.318 176.635 176.300 0.029 0.000 1.063 470 D CA 0.114 54.094 54.000 -0.033 0.000 0.847 470 D CB 0.498 41.279 40.800 -0.031 0.000 0.933 470 D HN 0.430 nan 8.370 nan 0.000 0.513 471 V N -0.059 119.909 119.914 0.090 0.000 2.612 471 V HA 0.703 4.725 4.120 -0.163 0.000 0.301 471 V C -1.544 174.559 176.094 0.016 0.000 1.059 471 V CA -0.901 61.372 62.300 -0.045 0.000 0.886 471 V CB 1.399 33.115 31.823 -0.178 0.000 1.007 471 V HN 0.245 nan 8.190 nan 0.000 0.426 472 A N 6.633 129.331 122.820 -0.203 0.000 2.274 472 A HA 0.766 4.988 4.320 -0.163 0.000 0.309 472 A C -0.733 176.750 177.584 -0.169 0.000 1.226 472 A CA -0.521 51.300 52.037 -0.360 0.000 0.853 472 A CB 1.068 19.590 19.000 -0.797 0.000 1.146 472 A HN 1.274 nan 8.150 nan 0.000 0.518 473 L N 3.947 125.064 121.223 -0.177 0.000 2.313 473 L HA 0.529 4.771 4.340 -0.163 0.000 0.282 473 L C -0.681 176.130 176.870 -0.098 0.000 1.092 473 L CA 0.311 55.026 54.840 -0.209 0.000 0.831 473 L CB 0.081 41.910 42.059 -0.382 0.000 1.159 473 L HN 0.598 nan 8.230 nan 0.000 0.442 474 L N 5.144 126.376 121.223 0.015 0.000 2.342 474 L HA 0.655 4.897 4.340 -0.163 0.000 0.271 474 L C -0.445 176.445 176.870 0.034 0.000 1.008 474 L CA -1.087 53.815 54.840 0.103 0.000 0.818 474 L CB 1.896 44.147 42.059 0.321 0.000 1.296 474 L HN 0.499 nan 8.230 nan 0.000 0.427 475 R N 1.160 121.630 120.500 -0.050 0.000 2.513 475 R HA 0.402 4.645 4.340 -0.163 0.000 0.301 475 R C -1.217 174.871 176.300 -0.352 0.000 0.968 475 R CA -0.459 55.522 56.100 -0.198 0.000 0.872 475 R CB 1.504 31.688 30.300 -0.194 0.000 1.177 475 R HN 0.322 nan 8.270 nan 0.000 0.444 476 F N 4.823 124.273 119.950 -0.833 0.000 2.413 476 F HA 0.426 4.854 4.527 -0.165 0.000 0.359 476 F C -0.065 175.329 175.800 -0.678 0.000 1.122 476 F CA -0.526 56.859 58.000 -1.025 0.000 1.160 476 F CB 0.619 38.642 39.000 -1.629 0.000 1.146 476 F HN 0.292 nan 8.300 nan 0.000 0.514 477 V N 4.188 123.489 119.914 -1.021 0.000 2.769 477 V HA 0.541 4.564 4.120 -0.163 0.000 0.312 477 V C -0.788 174.874 176.094 -0.721 0.000 1.058 477 V CA -0.935 60.928 62.300 -0.728 0.000 0.952 477 V CB 1.816 33.245 31.823 -0.657 0.000 1.019 477 V HN 0.772 nan 8.190 nan 0.000 0.445 478 N N 4.825 123.313 118.700 -0.353 0.000 2.527 478 N HA 0.431 5.073 4.740 -0.163 0.000 0.236 478 N C -1.484 173.957 175.510 -0.114 0.000 0.999 478 N CA -2.237 50.697 53.050 -0.193 0.000 0.935 478 N CB 1.731 40.177 38.487 -0.069 0.000 1.132 478 N HN 0.615 nan 8.380 nan 0.000 0.511 479 P HA -0.108 nan 4.420 nan 0.000 0.223 479 P C 0.106 177.418 177.300 0.020 0.000 1.144 479 P CA 0.977 64.109 63.100 0.053 0.000 0.783 479 P CB 0.747 32.542 31.700 0.158 0.000 0.771 480 D N 0.043 120.447 120.400 0.006 0.000 2.165 480 D HA -0.083 4.460 4.640 -0.163 0.000 0.213 480 D C 2.097 178.396 176.300 -0.001 0.000 0.983 480 D CA 2.240 56.245 54.000 0.007 0.000 0.881 480 D CB -1.174 39.633 40.800 0.013 0.000 1.028 480 D HN 0.242 nan 8.370 nan 0.000 0.457 481 T N -2.117 112.433 114.554 -0.007 0.000 3.072 481 T HA 0.169 4.421 4.350 -0.163 0.000 0.266 481 T C 1.679 176.367 174.700 -0.021 0.000 1.127 481 T CA 1.220 63.314 62.100 -0.010 0.000 1.107 481 T CB -0.097 68.768 68.868 -0.005 0.000 0.910 481 T HN 0.310 nan 8.240 nan 0.000 0.513 482 G N 1.105 109.885 108.800 -0.034 0.000 2.175 482 G HA2 -0.298 3.564 3.960 -0.163 0.000 0.265 482 G HA3 -0.298 3.564 3.960 -0.163 0.000 0.265 482 G C 0.162 175.023 174.900 -0.065 0.000 0.979 482 G CA 0.321 45.394 45.100 -0.045 0.000 0.663 482 G HN 0.718 nan 8.290 nan 0.000 0.533 483 R N -0.943 119.518 120.500 -0.065 0.000 2.598 483 R HA 0.627 4.869 4.340 -0.163 0.000 0.279 483 R C 0.320 176.563 176.300 -0.095 0.000 0.984 483 R CA -0.629 55.433 56.100 -0.064 0.000 0.999 483 R CB 1.698 31.980 30.300 -0.030 0.000 1.114 483 R HN 0.081 nan 8.270 nan 0.000 0.493 484 V N 4.338 124.199 119.914 -0.089 0.000 2.530 484 V HA 0.017 4.039 4.120 -0.163 0.000 0.282 484 V C 0.738 176.814 176.094 -0.031 0.000 1.048 484 V CA 0.030 62.265 62.300 -0.109 0.000 0.997 484 V CB 1.270 33.031 31.823 -0.103 0.000 0.987 484 V HN 0.640 nan 8.190 nan 0.000 0.477 485 L N 6.104 127.327 121.223 0.000 0.000 2.130 485 L HA 0.384 4.626 4.340 -0.163 0.000 0.200 485 L C 0.266 177.276 176.870 0.232 0.000 1.075 485 L CA 1.534 56.467 54.840 0.154 0.000 0.768 485 L CB -0.007 42.253 42.059 0.335 0.000 0.933 485 L HN 0.699 nan 8.230 nan 0.000 0.451 486 F N -1.521 118.459 119.950 0.050 0.000 2.745 486 F HA 0.632 5.060 4.527 -0.165 0.000 0.316 486 F C -1.037 174.798 175.800 0.058 0.000 1.155 486 F CA -1.204 56.816 58.000 0.034 0.000 0.937 486 F CB 0.632 39.632 39.000 0.001 0.000 1.361 486 F HN 0.091 nan 8.300 nan 0.000 0.472 487 E N 0.545 120.861 120.200 0.192 0.000 2.336 487 E HA 0.759 5.011 4.350 -0.163 0.000 0.267 487 E C -1.342 175.442 176.600 0.306 0.000 0.906 487 E CA -0.960 55.501 56.400 0.102 0.000 0.781 487 E CB 2.486 32.245 29.700 0.099 0.000 1.261 487 E HN 1.211 nan 8.360 nan 0.000 0.436 488 C N -0.406 119.044 119.300 0.251 0.000 3.318 488 C HA 0.671 5.034 4.460 -0.163 0.000 0.322 488 C C -1.143 173.934 174.990 0.146 0.000 1.398 488 C CA -1.138 58.051 59.018 0.285 0.000 1.339 488 C CB 1.077 29.097 27.740 0.467 0.000 1.668 488 C HN 0.825 nan 8.230 nan 0.000 0.462 489 K N 0.982 121.420 120.400 0.063 0.000 2.240 489 K HA 0.590 4.812 4.320 -0.163 0.000 0.271 489 K C -1.129 175.322 176.600 -0.248 0.000 1.018 489 K CA -0.398 55.790 56.287 -0.164 0.000 0.874 489 K CB 1.601 33.906 32.500 -0.325 0.000 1.098 489 K HN 0.611 nan 8.250 nan 0.000 0.458 490 L N 5.013 126.103 121.223 -0.221 0.000 2.272 490 L HA 0.196 4.438 4.340 -0.163 0.000 0.284 490 L C -0.556 176.108 176.870 -0.344 0.000 1.045 490 L CA -0.214 54.549 54.840 -0.129 0.000 0.842 490 L CB -0.008 42.078 42.059 0.045 0.000 1.224 490 L HN 0.553 nan 8.230 nan 0.000 0.430 491 H N 4.202 123.116 119.070 -0.259 0.000 2.764 491 H HA 0.058 4.516 4.556 -0.164 0.000 0.341 491 H C 0.748 175.976 175.328 -0.166 0.000 1.072 491 H CA 0.446 56.299 56.048 -0.325 0.000 1.444 491 H CB 1.031 30.297 29.762 -0.825 0.000 1.458 491 H HN 0.645 nan 8.280 nan 0.000 0.572 492 K N 0.946 121.335 120.400 -0.019 0.000 2.211 492 K HA -0.159 4.063 4.320 -0.163 0.000 0.204 492 K C 1.858 178.474 176.600 0.026 0.000 1.047 492 K CA 1.578 57.843 56.287 -0.038 0.000 0.935 492 K CB 0.009 32.476 32.500 -0.054 0.000 0.728 492 K HN 0.269 nan 8.250 nan 0.000 0.452 493 S N 0.275 116.042 115.700 0.112 0.000 2.474 493 S HA 0.029 4.401 4.470 -0.163 0.000 0.235 493 S C 0.965 175.728 174.600 0.271 0.000 0.997 493 S CA 0.932 59.253 58.200 0.201 0.000 0.949 493 S CB -0.552 62.837 63.200 0.315 0.000 0.766 493 S HN 0.764 nan 8.310 nan 0.000 0.517 494 G N 0.454 109.415 108.800 0.269 0.000 2.580 494 G HA2 -0.076 3.786 3.960 -0.163 0.000 0.204 494 G HA3 -0.076 3.786 3.960 -0.163 0.000 0.204 494 G C -0.515 174.674 174.900 0.482 0.000 1.107 494 G CA -0.144 45.163 45.100 0.344 0.000 0.881 494 G HN 1.072 nan 8.290 nan 0.000 0.497 495 Y N -2.908 117.565 120.300 0.287 0.000 2.677 495 Y HA 0.745 5.197 4.550 -0.164 0.000 0.334 495 Y C -0.831 175.290 175.900 0.368 0.000 1.196 495 Y CA -1.807 56.460 58.100 0.279 0.000 1.059 495 Y CB 1.077 39.638 38.460 0.168 0.000 1.315 495 Y HN 0.466 nan 8.280 nan 0.000 0.455 496 V N 2.065 122.227 119.914 0.413 0.000 2.604 496 V HA 0.774 4.796 4.120 -0.163 0.000 0.305 496 V C -0.372 175.874 176.094 0.254 0.000 1.043 496 V CA -0.136 62.341 62.300 0.295 0.000 0.888 496 V CB 1.783 33.802 31.823 0.327 0.000 0.995 496 V HN 1.026 nan 8.190 nan 0.000 0.429 497 T N 1.148 115.851 114.554 0.248 0.000 2.907 497 T HA 0.889 5.141 4.350 -0.163 0.000 0.292 497 T C -0.608 174.196 174.700 0.174 0.000 1.043 497 T CA -0.720 61.512 62.100 0.220 0.000 1.003 497 T CB 1.886 70.954 68.868 0.334 0.000 1.084 497 T HN 0.915 nan 8.240 nan 0.000 0.483 498 V N -1.581 118.414 119.914 0.136 0.000 3.102 498 V HA 0.964 4.986 4.120 -0.163 0.000 0.312 498 V C 0.002 176.180 176.094 0.140 0.000 1.135 498 V CA -1.578 60.803 62.300 0.136 0.000 1.022 498 V CB 1.340 33.197 31.823 0.057 0.000 1.056 498 V HN 1.373 nan 8.190 nan 0.000 0.436 499 A N 2.316 125.223 122.820 0.145 0.000 2.527 499 A HA 0.710 4.932 4.320 -0.163 0.000 0.313 499 A C -0.115 177.569 177.584 0.167 0.000 1.410 499 A CA 0.042 52.168 52.037 0.148 0.000 1.060 499 A CB -0.834 18.244 19.000 0.130 0.000 1.137 499 A HN 1.293 nan 8.150 nan 0.000 0.542 500 H N 1.022 120.104 119.070 0.020 0.000 3.043 500 H HA 0.349 4.807 4.556 -0.162 0.000 0.317 500 H C -1.731 173.591 175.328 -0.010 0.000 1.321 500 H CA -0.190 55.846 56.048 -0.021 0.000 1.243 500 H CB 1.669 31.390 29.762 -0.067 0.000 1.924 500 H HN 0.414 nan 8.280 nan 0.000 0.527 501 T N 1.977 116.093 114.554 -0.729 0.000 2.840 501 T HA 0.617 4.869 4.350 -0.163 0.000 0.287 501 T C -0.115 174.348 174.700 -0.394 0.000 0.991 501 T CA 0.148 62.027 62.100 -0.367 0.000 0.964 501 T CB 1.221 69.951 68.868 -0.229 0.000 0.954 501 T HN 0.996 nan 8.240 nan 0.000 0.438 502 G N 4.271 113.041 108.800 -0.050 0.000 2.515 502 G HA2 0.071 3.933 3.960 -0.163 0.000 0.686 502 G HA3 0.071 3.933 3.960 -0.163 0.000 0.686 502 G C -3.401 171.619 174.900 0.200 0.000 1.274 502 G CA -1.281 43.863 45.100 0.074 0.000 0.874 502 G HN 0.566 nan 8.290 nan 0.000 0.631 503 P HA 0.385 nan 4.420 nan 0.000 0.282 503 P C -0.855 176.543 177.300 0.163 0.000 1.262 503 P CA 0.371 63.561 63.100 0.150 0.000 0.773 503 P CB 1.218 33.073 31.700 0.259 0.000 0.879 504 H N 1.357 120.308 119.070 -0.199 0.000 2.966 504 H HA 0.291 4.750 4.556 -0.162 0.000 0.347 504 H C -1.176 174.046 175.328 -0.177 0.000 1.048 504 H CA -0.462 55.480 56.048 -0.178 0.000 1.295 504 H CB 1.113 30.660 29.762 -0.358 0.000 1.744 504 H HN 0.200 nan 8.280 nan 0.000 0.513 505 D N 5.640 125.764 120.400 -0.459 0.000 2.339 505 D HA 0.138 4.680 4.640 -0.163 0.000 0.241 505 D C 0.286 176.125 176.300 -0.767 0.000 1.183 505 D CA -0.269 53.531 54.000 -0.333 0.000 0.859 505 D CB 1.364 42.095 40.800 -0.115 0.000 1.067 505 D HN 0.470 nan 8.370 nan 0.000 0.484 506 L N 2.325 123.192 121.223 -0.593 0.000 2.455 506 L HA 0.061 4.303 4.340 -0.163 0.000 0.272 506 L C 0.157 176.858 176.870 -0.282 0.000 1.174 506 L CA -0.232 54.304 54.840 -0.506 0.000 0.869 506 L CB 0.857 42.662 42.059 -0.424 0.000 1.130 506 L HN 0.035 nan 8.230 nan 0.000 0.474 507 V N 5.887 125.696 119.914 -0.176 0.000 2.333 507 V HA 0.373 4.395 4.120 -0.163 0.000 0.274 507 V C 0.198 176.272 176.094 -0.032 0.000 1.028 507 V CA -0.320 61.938 62.300 -0.070 0.000 0.851 507 V CB 1.039 32.854 31.823 -0.013 0.000 1.000 507 V HN 0.551 nan 8.190 nan 0.000 0.456 508 I N 3.563 124.129 120.570 -0.006 0.000 2.689 508 I HA 0.745 4.817 4.170 -0.163 0.000 0.299 508 I C -2.546 173.658 176.117 0.144 0.000 1.059 508 I CA -2.513 58.831 61.300 0.073 0.000 1.055 508 I CB 2.653 40.650 38.000 -0.004 0.000 1.243 508 I HN 0.366 nan 8.210 nan 0.000 0.425 509 P HA 0.306 nan 4.420 nan 0.000 0.276 509 P C -2.332 175.075 177.300 0.179 0.000 1.243 509 P CA -1.283 61.908 63.100 0.153 0.000 0.768 509 P CB 0.670 32.448 31.700 0.130 0.000 0.856 510 P HA -0.164 nan 4.420 nan 0.000 0.219 510 P C 0.778 178.159 177.300 0.135 0.000 1.144 510 P CA 1.546 64.724 63.100 0.130 0.000 0.806 510 P CB -0.102 31.651 31.700 0.087 0.000 0.771 511 N N -1.486 117.280 118.700 0.111 0.000 2.280 511 N HA 0.090 4.732 4.740 -0.163 0.000 0.192 511 N C 1.069 176.628 175.510 0.082 0.000 1.109 511 N CA -0.334 52.771 53.050 0.092 0.000 0.855 511 N CB 0.093 38.618 38.487 0.063 0.000 0.974 511 N HN 0.112 nan 8.380 nan 0.000 0.482 512 G N 0.653 109.475 108.800 0.038 0.000 2.594 512 G HA2 0.258 4.120 3.960 -0.163 0.000 0.243 512 G HA3 0.258 4.120 3.960 -0.163 0.000 0.243 512 G C -0.733 173.910 174.900 -0.429 0.000 1.229 512 G CA 0.090 44.962 45.100 -0.380 0.000 0.843 512 G HN 0.300 nan 8.290 nan 0.000 0.578 513 Y N -1.735 117.973 120.300 -0.987 0.000 2.689 513 Y HA 0.688 5.140 4.550 -0.164 0.000 0.333 513 Y C -1.419 174.177 175.900 -0.508 0.000 1.208 513 Y CA -2.261 55.580 58.100 -0.431 0.000 1.055 513 Y CB 0.860 39.254 38.460 -0.110 0.000 1.304 513 Y HN 0.387 nan 8.280 nan 0.000 0.455 514 F N 1.957 122.000 119.950 0.154 0.000 2.385 514 F HA 0.659 5.088 4.527 -0.163 0.000 0.336 514 F C 0.383 176.223 175.800 0.067 0.000 1.100 514 F CA -0.388 57.689 58.000 0.128 0.000 1.116 514 F CB 1.469 40.750 39.000 0.468 0.000 1.166 514 F HN 0.544 nan 8.300 nan 0.000 0.511 515 R N 3.254 123.814 120.500 0.100 0.000 2.532 515 R HA 0.360 4.602 4.340 -0.163 0.000 0.297 515 R C -1.669 174.664 176.300 0.054 0.000 0.984 515 R CA -0.781 55.355 56.100 0.060 0.000 0.884 515 R CB 0.970 31.219 30.300 -0.084 0.000 1.182 515 R HN 0.565 nan 8.270 nan 0.000 0.442 516 F N 4.788 124.684 119.950 -0.090 0.000 2.472 516 F HA 0.208 4.637 4.527 -0.163 0.000 0.364 516 F C -0.042 175.684 175.800 -0.124 0.000 1.090 516 F CA 0.025 57.951 58.000 -0.123 0.000 1.188 516 F CB 1.000 39.897 39.000 -0.171 0.000 1.105 516 F HN 0.668 nan 8.300 nan 0.000 0.536 517 D N 2.141 122.033 120.400 -0.847 0.000 2.490 517 D HA 0.113 4.655 4.640 -0.163 0.000 0.244 517 D C 0.101 175.770 176.300 -1.053 0.000 0.979 517 D CA 1.351 54.902 54.000 -0.749 0.000 0.924 517 D CB 0.355 40.912 40.800 -0.405 0.000 1.075 517 D HN 0.481 nan 8.370 nan 0.000 0.488 518 S N -1.648 113.334 115.700 -1.197 0.000 2.633 518 S HA 0.323 4.695 4.470 -0.163 0.000 0.271 518 S C -1.913 172.476 174.600 -0.352 0.000 1.112 518 S CA -1.097 56.642 58.200 -0.769 0.000 0.828 518 S CB -0.091 62.909 63.200 -0.334 0.000 1.086 518 S HN 0.094 nan 8.310 nan 0.000 0.461 519 W N 1.832 123.166 121.300 0.058 0.000 2.287 519 W HA 0.566 5.128 4.660 -0.163 0.000 0.313 519 W C 0.553 177.017 176.519 -0.092 0.000 1.267 519 W CA -0.045 57.322 57.345 0.037 0.000 1.201 519 W CB 1.300 30.786 29.460 0.042 0.000 1.196 519 W HN 0.746 nan 8.180 nan 0.000 0.536 520 V N 0.734 120.696 119.914 0.080 0.000 3.155 520 V HA 0.607 4.629 4.120 -0.163 0.000 0.313 520 V C -0.217 175.891 176.094 0.024 0.000 1.162 520 V CA -1.471 60.804 62.300 -0.041 0.000 1.048 520 V CB 1.416 33.023 31.823 -0.360 0.000 1.092 520 V HN 0.646 nan 8.190 nan 0.000 0.447 521 N N 0.711 119.448 118.700 0.062 0.000 2.379 521 N HA 0.221 4.863 4.740 -0.163 0.000 0.260 521 N C 0.651 176.121 175.510 -0.066 0.000 1.254 521 N CA -0.089 52.987 53.050 0.043 0.000 0.958 521 N CB 0.180 38.783 38.487 0.194 0.000 1.208 521 N HN 0.912 nan 8.380 nan 0.000 0.532 522 Q N -1.219 118.394 119.800 -0.312 0.000 2.482 522 Q HA 0.050 4.292 4.340 -0.163 0.000 0.209 522 Q C -0.214 175.579 176.000 -0.346 0.000 0.961 522 Q CA 0.804 56.385 55.803 -0.370 0.000 0.945 522 Q CB -0.444 28.033 28.738 -0.435 0.000 1.012 522 Q HN 0.692 nan 8.270 nan 0.000 0.515 523 F N -0.218 119.849 119.950 0.194 0.000 2.645 523 F HA 0.241 4.671 4.527 -0.162 0.000 0.300 523 F C 0.120 176.041 175.800 0.202 0.000 1.115 523 F CA -1.151 57.031 58.000 0.304 0.000 1.355 523 F CB 0.033 39.174 39.000 0.235 0.000 1.026 523 F HN 0.045 nan 8.300 nan 0.000 0.536 524 Y N 1.765 122.054 120.300 -0.017 0.000 2.377 524 Y HA 0.290 4.742 4.550 -0.163 0.000 0.330 524 Y C 0.329 176.059 175.900 -0.284 0.000 1.108 524 Y CA -0.506 57.547 58.100 -0.079 0.000 1.308 524 Y CB 0.647 39.046 38.460 -0.101 0.000 1.216 524 Y HN -0.111 nan 8.280 nan 0.000 0.518 525 T N 8.045 122.235 114.554 -0.606 0.000 2.743 525 T HA 0.388 4.641 4.350 -0.163 0.000 0.292 525 T C -0.209 174.169 174.700 -0.536 0.000 0.972 525 T CA -0.623 61.259 62.100 -0.363 0.000 0.967 525 T CB 0.246 69.093 68.868 -0.035 0.000 0.926 525 T HN 0.527 nan 8.240 nan 0.000 0.459 526 L N 2.517 123.619 121.223 -0.203 0.000 2.417 526 L HA 0.484 4.726 4.340 -0.163 0.000 0.268 526 L C 1.066 177.946 176.870 0.016 0.000 1.158 526 L CA -0.851 53.988 54.840 -0.001 0.000 0.819 526 L CB 0.321 42.457 42.059 0.128 0.000 1.112 526 L HN 0.682 nan 8.230 nan 0.000 0.458 527 A N 5.070 127.923 122.820 0.056 0.000 2.520 527 A HA 0.297 4.520 4.320 -0.163 0.000 0.245 527 A C -2.029 175.607 177.584 0.087 0.000 1.072 527 A CA -1.066 51.005 52.037 0.057 0.000 0.761 527 A CB -0.694 18.350 19.000 0.073 0.000 1.004 527 A HN 0.499 nan 8.150 nan 0.000 0.499 528 P HA -0.074 nan 4.420 nan 0.000 0.260 528 P C 0.043 177.395 177.300 0.088 0.000 1.172 528 P CA 0.282 63.429 63.100 0.078 0.000 0.760 528 P CB 0.263 31.994 31.700 0.053 0.000 0.773 529 M N 3.386 123.038 119.600 0.087 0.000 2.260 529 M HA 0.118 4.501 4.480 -0.163 0.000 0.348 529 M C 1.111 177.398 176.300 -0.022 0.000 1.342 529 M CA 0.601 55.914 55.300 0.023 0.000 1.040 529 M CB -0.033 32.490 32.600 -0.128 0.000 1.810 529 M HN 0.625 nan 8.290 nan 0.000 0.453 530 G N 0.000 108.797 108.800 -0.005 0.000 5.446 530 G HA2 0.000 3.862 3.960 -0.163 0.000 0.244 530 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 530 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 530 G HN 0.000 nan 8.290 nan 0.000 0.925