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 3i3t_1_G DATA FIRST_RESID 211 DATA SEQUENCE HVGLRNLGNT CFLNAVLQCL SSTRPLRDFC LRRDFRQEVX XXXXXQELTE DATA SEQUENCE AFADVIGALW HPDSCEAVNP TRFRAVFQKY VPSFSGYSQQ DAQEFLKLLM DATA SEQUENCE ERLHLEINRR XXXXXXXXXX XXXXXXXXXX XXXXXXXXLS DDDRANLMWK DATA SEQUENCE RYLEREDSKI VDLFVGQLKS CLKCQACGYR STTFEVFCDL SLPIPKKXXX DATA SEQUENCE XXXVSLRDCF NLFTKEEELE SENAPVCDRC RQKTRSTKKL TVQRFPRILV DATA SEQUENCE LHLNRFSASR GSIKKSSVGV DFPLQRLSLG DFASXXXXSP VYQLYALCNH DATA SEQUENCE SGSVHYGHYT ALCRCQTGWH VYNDSRVSPV SENQVASSEG YVLFYQLM 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 211 H HA 0.000 nan 4.556 nan 0.000 0.296 211 H C 0.000 175.312 175.328 -0.027 0.000 0.993 211 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 211 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 212 V N 0.499 120.536 119.914 0.205 0.000 3.078 212 V HA 0.749 4.869 4.120 0.000 0.000 0.311 212 V C 0.343 176.550 176.094 0.189 0.000 1.138 212 V CA -0.079 62.295 62.300 0.124 0.000 1.007 212 V CB 1.961 33.800 31.823 0.028 0.000 1.045 212 V HN 0.486 nan 8.190 nan 0.000 0.432 213 G N 2.449 111.334 108.800 0.141 0.000 2.753 213 G HA2 0.759 4.719 3.960 0.000 0.000 0.285 213 G HA3 0.759 4.719 3.960 0.000 0.000 0.285 213 G C -1.444 173.498 174.900 0.070 0.000 1.344 213 G CA -0.699 44.496 45.100 0.158 0.000 1.050 213 G HN 0.619 nan 8.290 nan 0.000 0.532 214 L N -0.238 121.017 121.223 0.053 0.000 2.370 214 L HA 0.529 4.869 4.340 0.000 0.000 0.266 214 L C 0.276 177.161 176.870 0.025 0.000 1.002 214 L CA -1.005 53.844 54.840 0.014 0.000 0.818 214 L CB 2.212 44.254 42.059 -0.029 0.000 1.325 214 L HN 0.301 nan 8.230 nan 0.000 0.418 215 R N 1.191 121.703 120.500 0.020 0.000 2.539 215 R HA 0.165 4.505 4.340 0.000 0.000 0.275 215 R C -0.491 175.823 176.300 0.023 0.000 1.077 215 R CA -0.378 55.740 56.100 0.030 0.000 1.097 215 R CB 0.681 31.000 30.300 0.032 0.000 1.018 215 R HN 0.568 nan 8.270 nan 0.000 0.483 216 N N 1.432 120.156 118.700 0.040 0.000 2.499 216 N HA 0.127 4.867 4.740 0.000 0.000 0.281 216 N C 0.113 175.658 175.510 0.058 0.000 1.098 216 N CA -0.217 52.859 53.050 0.043 0.000 0.979 216 N CB 0.616 39.149 38.487 0.076 0.000 1.121 216 N HN 0.410 nan 8.380 nan 0.000 0.466 217 L N 2.354 123.614 121.223 0.062 0.000 3.168 217 L HA 0.455 4.796 4.340 0.000 0.000 0.277 217 L C 0.360 177.366 176.870 0.227 0.000 1.245 217 L CA -0.400 54.509 54.840 0.115 0.000 1.035 217 L CB 0.382 42.491 42.059 0.083 0.000 1.399 217 L HN 0.809 nan 8.230 nan 0.000 0.580 218 G N 0.485 109.413 108.800 0.214 0.000 2.698 218 G HA2 -0.188 3.773 3.960 0.000 0.000 0.360 218 G HA3 -0.188 3.773 3.960 0.000 0.000 0.360 218 G C 0.064 175.131 174.900 0.278 0.000 1.005 218 G CA -0.370 44.928 45.100 0.330 0.000 1.293 218 G HN 0.459 nan 8.290 nan 0.000 0.590 219 N N -0.818 118.005 118.700 0.205 0.000 2.735 219 N HA -0.239 4.501 4.740 0.000 0.000 0.248 219 N C 1.216 176.826 175.510 0.165 0.000 1.083 219 N CA 1.526 54.709 53.050 0.223 0.000 0.703 219 N CB -0.636 38.018 38.487 0.278 0.000 1.005 219 N HN 1.246 nan 8.380 nan 0.000 0.550 220 T N -4.060 110.467 114.554 -0.046 0.000 3.243 220 T HA 0.231 4.582 4.350 0.000 0.000 0.264 220 T C 1.835 176.178 174.700 -0.594 0.000 1.000 220 T CA 0.063 61.873 62.100 -0.482 0.000 0.901 220 T CB -0.703 67.951 68.868 -0.357 0.000 1.083 220 T HN 0.509 nan 8.240 nan 0.000 0.559 221 C N 0.757 119.902 119.300 -0.259 0.000 2.435 221 C HA 0.066 4.527 4.460 0.000 0.000 0.279 221 C C 2.290 177.143 174.990 -0.229 0.000 1.321 221 C CA 0.036 58.929 59.018 -0.209 0.000 1.752 221 C CB -2.207 25.388 27.740 -0.242 0.000 1.959 221 C HN 0.686 nan 8.230 nan 0.000 0.500 222 F N 1.906 121.837 119.950 -0.032 0.000 2.202 222 F HA -0.041 4.486 4.527 0.000 0.000 0.301 222 F C 2.056 177.615 175.800 -0.401 0.000 1.082 222 F CA 1.459 59.311 58.000 -0.247 0.000 1.313 222 F CB -1.007 37.908 39.000 -0.141 0.000 1.024 222 F HN 0.290 nan 8.300 nan 0.000 0.495 223 L N 0.254 120.738 121.223 -1.231 0.000 2.162 223 L HA -0.004 4.337 4.340 0.000 0.000 0.205 223 L C 2.071 178.616 176.870 -0.542 0.000 1.086 223 L CA 1.067 55.194 54.840 -1.189 0.000 0.778 223 L CB -0.519 40.774 42.059 -1.276 0.000 0.928 223 L HN 0.022 nan 8.230 nan 0.000 0.446 224 N N 0.989 119.439 118.700 -0.417 0.000 2.039 224 N HA -0.158 4.582 4.740 0.000 0.000 0.193 224 N C 1.908 177.334 175.510 -0.140 0.000 1.044 224 N CA 1.794 54.717 53.050 -0.212 0.000 0.847 224 N CB -0.675 37.730 38.487 -0.136 0.000 1.030 224 N HN 0.465 nan 8.380 nan 0.000 0.422 225 A N 0.702 123.461 122.820 -0.101 0.000 1.948 225 A HA -0.131 4.189 4.320 0.000 0.000 0.220 225 A C 2.527 180.092 177.584 -0.033 0.000 1.177 225 A CA 1.622 53.644 52.037 -0.026 0.000 0.636 225 A CB -0.871 18.158 19.000 0.049 0.000 0.815 225 A HN 0.137 nan 8.150 nan 0.000 0.449 226 V N -0.460 119.450 119.914 -0.007 0.000 2.283 226 V HA -0.186 3.935 4.120 0.000 0.000 0.243 226 V C 2.446 178.590 176.094 0.083 0.000 1.039 226 V CA 1.678 64.057 62.300 0.130 0.000 1.016 226 V CB -0.734 31.328 31.823 0.398 0.000 0.650 226 V HN 0.477 nan 8.190 nan 0.000 0.449 227 L N 0.096 121.361 121.223 0.069 0.000 2.034 227 L HA -0.263 4.077 4.340 0.000 0.000 0.217 227 L C 2.594 179.387 176.870 -0.129 0.000 1.077 227 L CA 1.914 56.741 54.840 -0.021 0.000 0.769 227 L CB -1.311 40.660 42.059 -0.148 0.000 0.890 227 L HN 0.389 nan 8.230 nan 0.000 0.435 228 Q N -1.653 118.027 119.800 -0.200 0.000 2.124 228 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 228 Q C 2.474 178.288 176.000 -0.310 0.000 0.977 228 Q CA 1.808 57.402 55.803 -0.348 0.000 0.850 228 Q CB -0.707 27.729 28.738 -0.503 0.000 0.901 228 Q HN 0.565 nan 8.270 nan 0.000 0.429 229 C N 0.175 119.291 119.300 -0.307 0.000 2.457 229 C HA -0.021 4.439 4.460 0.000 0.000 0.278 229 C C 2.772 177.551 174.990 -0.353 0.000 1.309 229 C CA 0.243 58.946 59.018 -0.525 0.000 1.735 229 C CB -0.984 26.126 27.740 -1.049 0.000 1.992 229 C HN 0.407 nan 8.230 nan 0.000 0.493 230 L N 0.853 122.006 121.223 -0.117 0.000 2.131 230 L HA -0.065 4.275 4.340 0.000 0.000 0.206 230 L C 2.756 179.693 176.870 0.113 0.000 1.087 230 L CA 1.589 56.510 54.840 0.136 0.000 0.767 230 L CB -0.691 41.572 42.059 0.340 0.000 0.917 230 L HN 0.391 nan 8.230 nan 0.000 0.441 231 S N -0.567 115.124 115.700 -0.016 0.000 2.419 231 S HA -0.146 4.324 4.470 0.000 0.000 0.233 231 S C 1.978 176.583 174.600 0.008 0.000 1.016 231 S CA 1.565 59.738 58.200 -0.046 0.000 0.974 231 S CB -0.167 62.953 63.200 -0.133 0.000 0.786 231 S HN 0.390 nan 8.310 nan 0.000 0.492 232 S N 0.964 116.666 115.700 0.004 0.000 2.515 232 S HA 0.058 4.529 4.470 0.000 0.000 0.231 232 S C 0.566 175.249 174.600 0.139 0.000 0.987 232 S CA 0.550 58.798 58.200 0.080 0.000 0.936 232 S CB -0.234 63.024 63.200 0.095 0.000 0.766 232 S HN 0.614 nan 8.310 nan 0.000 0.528 233 T N 3.080 117.734 114.554 0.168 0.000 2.992 233 T HA 0.257 4.608 4.350 0.000 0.000 0.299 233 T C 0.995 175.705 174.700 0.017 0.000 1.027 233 T CA -0.297 61.861 62.100 0.097 0.000 1.001 233 T CB 0.554 69.616 68.868 0.323 0.000 1.005 233 T HN 0.216 nan 8.240 nan 0.000 0.599 234 R N 2.962 123.418 120.500 -0.074 0.000 2.096 234 R HA -0.096 4.244 4.340 0.000 0.000 0.240 234 R C -0.487 175.808 176.300 -0.008 0.000 1.139 234 R CA 1.576 57.657 56.100 -0.031 0.000 0.952 234 R CB -1.160 29.109 30.300 -0.052 0.000 0.854 234 R HN 0.431 nan 8.270 nan 0.000 0.436 235 P HA -0.162 nan 4.420 nan 0.000 0.218 235 P C 1.189 178.526 177.300 0.061 0.000 1.148 235 P CA 1.000 64.097 63.100 -0.005 0.000 0.822 235 P CB 0.044 31.710 31.700 -0.056 0.000 0.784 236 L N -0.358 120.914 121.223 0.081 0.000 2.095 236 L HA 0.034 4.374 4.340 0.000 0.000 0.204 236 L C 2.689 179.710 176.870 0.251 0.000 1.080 236 L CA 1.548 56.504 54.840 0.193 0.000 0.759 236 L CB -0.970 41.246 42.059 0.261 0.000 0.914 236 L HN -0.257 nan 8.230 nan 0.000 0.439 237 R N -0.298 120.287 120.500 0.142 0.000 2.097 237 R HA -0.202 4.138 4.340 0.000 0.000 0.236 237 R C 1.917 178.210 176.300 -0.011 0.000 1.135 237 R CA 2.201 58.331 56.100 0.050 0.000 0.934 237 R CB -0.477 29.829 30.300 0.009 0.000 0.846 237 R HN 0.409 nan 8.270 nan 0.000 0.431 238 D N 0.004 120.392 120.400 -0.020 0.000 2.104 238 D HA -0.208 4.433 4.640 0.000 0.000 0.194 238 D C 1.632 177.931 176.300 -0.001 0.000 0.994 238 D CA 1.208 55.166 54.000 -0.070 0.000 0.830 238 D CB -0.535 40.242 40.800 -0.038 0.000 0.959 238 D HN 0.196 nan 8.370 nan 0.000 0.452 239 F N 1.261 121.199 119.950 -0.019 0.000 2.085 239 F HA -0.339 4.188 4.527 0.000 0.000 0.299 239 F C 2.360 178.203 175.800 0.072 0.000 1.096 239 F CA 1.393 59.412 58.000 0.032 0.000 1.227 239 F CB -0.359 38.695 39.000 0.090 0.000 0.983 239 F HN 0.022 nan 8.300 nan 0.000 0.482 240 C N -0.038 119.368 119.300 0.178 0.000 2.489 240 C HA -0.066 4.394 4.460 0.000 0.000 0.279 240 C C 2.809 177.782 174.990 -0.029 0.000 1.266 240 C CA 0.765 59.899 59.018 0.193 0.000 1.707 240 C CB -1.283 26.599 27.740 0.236 0.000 2.059 240 C HN 0.517 nan 8.230 nan 0.000 0.481 241 L N 0.353 121.483 121.223 -0.155 0.000 2.079 241 L HA -0.180 4.160 4.340 0.000 0.000 0.210 241 L C 2.669 179.371 176.870 -0.281 0.000 1.081 241 L CA 1.576 56.249 54.840 -0.279 0.000 0.752 241 L CB -0.455 41.299 42.059 -0.508 0.000 0.896 241 L HN 0.389 nan 8.230 nan 0.000 0.433 242 R N -0.376 119.954 120.500 -0.283 0.000 2.299 242 R HA 0.058 4.398 4.340 0.000 0.000 0.197 242 R C 0.246 176.319 176.300 -0.379 0.000 0.971 242 R CA -0.088 55.840 56.100 -0.287 0.000 1.030 242 R CB 0.113 30.266 30.300 -0.245 0.000 0.932 242 R HN 0.211 nan 8.270 nan 0.000 0.477 243 R N 0.571 120.768 120.500 -0.505 0.000 3.641 243 R HA -0.189 4.151 4.340 0.000 0.000 0.286 243 R C -0.517 175.162 176.300 -1.035 0.000 1.153 243 R CA 0.807 56.351 56.100 -0.927 0.000 0.775 243 R CB -1.882 28.009 30.300 -0.682 0.000 1.215 243 R HN 0.310 nan 8.270 nan 0.000 0.474 244 D N 0.415 120.291 120.400 -0.873 0.000 2.311 244 D HA -0.144 4.496 4.640 0.000 0.000 0.212 244 D C 1.658 177.543 176.300 -0.691 0.000 0.972 244 D CA 1.437 55.019 54.000 -0.696 0.000 0.887 244 D CB -0.280 40.157 40.800 -0.605 0.000 0.915 244 D HN 0.561 nan 8.370 nan 0.000 0.497 245 F N 0.375 119.915 119.950 -0.683 0.000 2.234 245 F HA 0.085 4.612 4.527 0.000 0.000 0.299 245 F C 2.235 177.981 175.800 -0.090 0.000 1.087 245 F CA 0.263 58.119 58.000 -0.240 0.000 1.340 245 F CB -0.883 38.090 39.000 -0.045 0.000 1.031 245 F HN -0.251 nan 8.300 nan 0.000 0.500 246 R N 0.284 120.575 120.500 -0.349 0.000 2.139 246 R HA -0.123 4.217 4.340 0.000 0.000 0.243 246 R C 1.767 178.031 176.300 -0.061 0.000 1.145 246 R CA 1.730 57.751 56.100 -0.132 0.000 0.976 246 R CB -0.318 29.810 30.300 -0.286 0.000 0.866 246 R HN 0.411 nan 8.270 nan 0.000 0.449 247 Q N -0.716 119.030 119.800 -0.089 0.000 2.217 247 Q HA 0.058 4.399 4.340 0.000 0.000 0.217 247 Q C 0.949 176.950 176.000 0.001 0.000 0.844 247 Q CA 0.126 55.900 55.803 -0.048 0.000 0.957 247 Q CB 0.960 29.654 28.738 -0.074 0.000 1.127 247 Q HN 0.308 nan 8.270 nan 0.000 0.503 248 E N 0.789 121.018 120.200 0.047 0.000 2.265 248 E HA -0.030 4.320 4.350 0.000 0.000 0.196 248 E C 0.916 177.546 176.600 0.051 0.000 0.996 248 E CA 0.301 56.753 56.400 0.088 0.000 0.832 248 E CB -0.056 29.755 29.700 0.184 0.000 0.756 248 E HN -0.021 nan 8.360 nan 0.000 0.491 257 E N 0.712 120.886 120.200 -0.044 0.000 2.072 257 E HA -0.163 4.187 4.350 0.000 0.000 0.191 257 E C 1.548 178.169 176.600 0.036 0.000 0.985 257 E CA 1.076 57.500 56.400 0.041 0.000 0.801 257 E CB 0.326 30.117 29.700 0.151 0.000 0.750 257 E HN 0.357 nan 8.360 nan 0.000 0.452 258 L N 0.502 121.681 121.223 -0.072 0.000 2.240 258 L HA -0.032 4.308 4.340 0.000 0.000 0.211 258 L C 2.081 179.002 176.870 0.085 0.000 1.106 258 L CA 1.558 56.422 54.840 0.041 0.000 0.793 258 L CB -0.347 41.688 42.059 -0.040 0.000 0.927 258 L HN 0.045 nan 8.230 nan 0.000 0.446 259 T N -0.926 113.567 114.554 -0.102 0.000 2.788 259 T HA -0.156 4.194 4.350 0.000 0.000 0.268 259 T C 1.692 176.267 174.700 -0.209 0.000 1.044 259 T CA 1.383 63.336 62.100 -0.246 0.000 1.139 259 T CB -0.149 68.350 68.868 -0.615 0.000 0.867 259 T HN 0.238 nan 8.240 nan 0.000 0.454 260 E N 1.530 121.678 120.200 -0.087 0.000 2.023 260 E HA -0.028 4.323 4.350 0.000 0.000 0.196 260 E C 2.405 179.100 176.600 0.159 0.000 1.003 260 E CA 1.474 57.937 56.400 0.105 0.000 0.809 260 E CB -0.752 29.026 29.700 0.131 0.000 0.755 260 E HN 0.458 nan 8.360 nan 0.000 0.449 261 A N -0.207 122.737 122.820 0.207 0.000 1.933 261 A HA -0.158 4.163 4.320 0.000 0.000 0.218 261 A C 2.198 180.003 177.584 0.369 0.000 1.175 261 A CA 1.421 53.640 52.037 0.305 0.000 0.628 261 A CB -0.851 18.373 19.000 0.373 0.000 0.814 261 A HN 0.371 nan 8.150 nan 0.000 0.444 262 F N 0.974 121.065 119.950 0.235 0.000 2.010 262 F HA -0.061 4.466 4.527 0.000 0.000 0.296 262 F C 2.595 178.368 175.800 -0.044 0.000 1.146 262 F CA 1.521 59.520 58.000 -0.001 0.000 1.181 262 F CB -0.870 38.161 39.000 0.051 0.000 0.965 262 F HN 0.290 nan 8.300 nan 0.000 0.480 263 A N 0.699 123.558 122.820 0.066 0.000 1.935 263 A HA -0.412 3.909 4.320 0.000 0.000 0.224 263 A C 1.618 179.154 177.584 -0.080 0.000 1.324 263 A CA 2.894 54.950 52.037 0.033 0.000 0.686 263 A CB -1.739 17.436 19.000 0.292 0.000 0.837 263 A HN 0.728 nan 8.150 nan 0.000 0.481 264 D N -1.599 118.786 120.400 -0.026 0.000 2.349 264 D HA 0.183 4.823 4.640 0.000 0.000 0.214 264 D C 1.230 177.478 176.300 -0.086 0.000 1.063 264 D CA 0.591 54.566 54.000 -0.042 0.000 0.847 264 D CB -0.359 40.454 40.800 0.020 0.000 0.933 264 D HN 0.232 nan 8.370 nan 0.000 0.513 265 V N 0.806 120.615 119.914 -0.175 0.000 2.270 265 V HA -0.216 3.904 4.120 0.000 0.000 0.245 265 V C 2.320 178.256 176.094 -0.264 0.000 1.043 265 V CA 0.971 63.132 62.300 -0.231 0.000 1.014 265 V CB -0.396 31.190 31.823 -0.395 0.000 0.645 265 V HN 0.200 nan 8.190 nan 0.000 0.447 266 I N 1.429 121.745 120.570 -0.424 0.000 2.236 266 I HA -0.224 3.947 4.170 0.000 0.000 0.249 266 I C 2.490 178.514 176.117 -0.155 0.000 1.102 266 I CA 2.013 63.100 61.300 -0.355 0.000 1.365 266 I CB -1.917 35.786 38.000 -0.494 0.000 1.051 266 I HN 0.378 nan 8.210 nan 0.000 0.420 267 G N 0.315 109.039 108.800 -0.125 0.000 2.434 267 G HA2 -0.173 3.788 3.960 0.000 0.000 0.214 267 G HA3 -0.173 3.788 3.960 0.000 0.000 0.214 267 G C 1.830 176.762 174.900 0.053 0.000 1.202 267 G CA 0.998 46.078 45.100 -0.034 0.000 0.788 267 G HN 0.487 nan 8.290 nan 0.000 0.539 268 A N 0.300 123.126 122.820 0.011 0.000 2.042 268 A HA -0.003 4.317 4.320 0.000 0.000 0.222 268 A C 2.293 179.898 177.584 0.036 0.000 1.167 268 A CA 1.347 53.398 52.037 0.024 0.000 0.649 268 A CB -0.351 18.646 19.000 -0.004 0.000 0.809 268 A HN 0.386 nan 8.150 nan 0.000 0.457 269 L N -2.885 118.359 121.223 0.035 0.000 2.558 269 L HA -0.004 4.336 4.340 0.000 0.000 0.225 269 L C 2.065 179.014 176.870 0.131 0.000 1.128 269 L CA 0.085 54.949 54.840 0.041 0.000 0.868 269 L CB -0.180 41.865 42.059 -0.023 0.000 1.006 269 L HN 0.778 nan 8.230 nan 0.000 0.454 270 W N 0.541 121.830 121.300 -0.019 0.000 2.484 270 W HA -0.069 4.591 4.660 0.000 0.000 0.320 270 W C 0.778 177.429 176.519 0.221 0.000 1.159 270 W CA 1.160 58.526 57.345 0.034 0.000 1.352 270 W CB 0.119 29.543 29.460 -0.059 0.000 1.185 270 W HN -0.006 nan 8.180 nan 0.000 0.470 271 H N 1.010 119.764 119.070 -0.527 0.000 2.539 271 H HA 0.352 4.908 4.556 0.000 0.000 0.247 271 H C -2.226 172.880 175.328 -0.369 0.000 1.363 271 H CA -2.783 52.860 56.048 -0.675 0.000 1.371 271 H CB -0.478 28.691 29.762 -0.988 0.000 1.438 271 H HN -0.058 nan 8.280 nan 0.000 0.523 272 P HA 0.068 nan 4.420 nan 0.000 0.276 272 P C 0.335 177.479 177.300 -0.260 0.000 1.230 272 P CA -0.340 62.626 63.100 -0.224 0.000 0.776 272 P CB 1.837 33.397 31.700 -0.233 0.000 0.888 273 D N 0.877 121.186 120.400 -0.150 0.000 2.154 273 D HA -0.085 4.555 4.640 0.000 0.000 0.211 273 D C 0.957 177.189 176.300 -0.113 0.000 0.977 273 D CA 0.821 54.745 54.000 -0.127 0.000 0.869 273 D CB -1.212 39.543 40.800 -0.075 0.000 1.022 273 D HN 0.428 nan 8.370 nan 0.000 0.461 274 S N -1.042 114.609 115.700 -0.080 0.000 2.626 274 S HA 0.172 4.642 4.470 0.000 0.000 0.257 274 S C 1.153 175.710 174.600 -0.071 0.000 1.288 274 S CA -0.384 57.780 58.200 -0.060 0.000 0.980 274 S CB 1.104 64.283 63.200 -0.035 0.000 0.975 274 S HN 0.407 nan 8.310 nan 0.000 0.577 275 C N 0.625 119.900 119.300 -0.042 0.000 2.799 275 C HA 0.351 4.811 4.460 0.000 0.000 0.267 275 C C 0.775 175.759 174.990 -0.011 0.000 1.257 275 C CA -0.313 58.688 59.018 -0.027 0.000 1.702 275 C CB -1.452 26.282 27.740 -0.009 0.000 1.934 275 C HN 0.784 nan 8.230 nan 0.000 0.594 276 E N 1.810 122.003 120.200 -0.011 0.000 2.829 276 E HA 0.035 4.385 4.350 0.000 0.000 0.264 276 E C 0.401 177.004 176.600 0.006 0.000 0.922 276 E CA 0.347 56.747 56.400 -0.000 0.000 0.960 276 E CB 0.432 30.131 29.700 -0.001 0.000 0.918 276 E HN 0.551 nan 8.360 nan 0.000 0.497 277 A N 3.531 126.361 122.820 0.016 0.000 2.386 277 A HA 0.227 4.548 4.320 0.000 0.000 0.248 277 A C 0.197 177.791 177.584 0.016 0.000 1.082 277 A CA -0.549 51.502 52.037 0.023 0.000 0.789 277 A CB 0.593 19.613 19.000 0.033 0.000 1.025 277 A HN 0.381 nan 8.150 nan 0.000 0.490 278 V N 2.349 122.270 119.914 0.012 0.000 2.775 278 V HA 0.101 4.221 4.120 0.000 0.000 0.299 278 V C 0.569 176.670 176.094 0.010 0.000 1.062 278 V CA -0.426 61.877 62.300 0.004 0.000 1.063 278 V CB 1.110 32.925 31.823 -0.014 0.000 0.994 278 V HN 0.908 nan 8.190 nan 0.000 0.483 279 N N 5.232 123.944 118.700 0.019 0.000 2.469 279 N HA 0.386 5.126 4.740 0.000 0.000 0.253 279 N C -2.111 173.429 175.510 0.049 0.000 0.970 279 N CA -1.831 51.239 53.050 0.033 0.000 0.940 279 N CB 1.905 40.415 38.487 0.039 0.000 1.128 279 N HN 0.360 nan 8.380 nan 0.000 0.503 280 P HA 0.206 nan 4.420 nan 0.000 0.259 280 P C 0.733 178.127 177.300 0.156 0.000 1.530 280 P CA -0.106 63.062 63.100 0.112 0.000 1.022 280 P CB 0.353 32.108 31.700 0.093 0.000 1.514 281 T N 0.995 115.614 114.554 0.108 0.000 2.565 281 T HA -0.264 4.087 4.350 0.000 0.000 0.265 281 T C 1.926 176.696 174.700 0.116 0.000 1.082 281 T CA 2.090 64.250 62.100 0.099 0.000 1.173 281 T CB -0.341 68.575 68.868 0.079 0.000 0.864 281 T HN 0.135 nan 8.240 nan 0.000 0.425 282 R N 0.839 121.416 120.500 0.128 0.000 2.080 282 R HA -0.077 4.264 4.340 0.000 0.000 0.236 282 R C 2.064 178.456 176.300 0.154 0.000 1.137 282 R CA 1.785 57.960 56.100 0.126 0.000 0.943 282 R CB -1.350 29.028 30.300 0.130 0.000 0.846 282 R HN 0.479 nan 8.270 nan 0.000 0.431 283 F N 1.424 121.435 119.950 0.101 0.000 2.069 283 F HA -0.180 4.348 4.527 0.001 0.000 0.298 283 F C 2.378 178.299 175.800 0.202 0.000 1.113 283 F CA 2.196 60.284 58.000 0.147 0.000 1.214 283 F CB -0.501 38.574 39.000 0.124 0.000 0.978 283 F HN 0.043 nan 8.300 nan 0.000 0.474 284 R N 0.830 121.324 120.500 -0.010 0.000 2.105 284 R HA -0.199 4.141 4.340 0.000 0.000 0.239 284 R C 2.279 178.578 176.300 -0.001 0.000 1.135 284 R CA 1.411 57.485 56.100 -0.042 0.000 0.967 284 R CB -0.875 29.472 30.300 0.078 0.000 0.861 284 R HN 0.465 nan 8.270 nan 0.000 0.442 285 A N 0.361 123.188 122.820 0.012 0.000 1.883 285 A HA -0.142 4.178 4.320 0.000 0.000 0.217 285 A C 2.353 179.926 177.584 -0.019 0.000 1.186 285 A CA 1.918 53.959 52.037 0.007 0.000 0.624 285 A CB -0.681 18.333 19.000 0.023 0.000 0.822 285 A HN 0.231 nan 8.150 nan 0.000 0.444 286 V N -1.241 118.665 119.914 -0.015 0.000 2.358 286 V HA -0.208 3.912 4.120 0.000 0.000 0.246 286 V C 2.257 178.374 176.094 0.038 0.000 1.047 286 V CA 1.952 64.268 62.300 0.027 0.000 1.035 286 V CB -1.060 30.829 31.823 0.110 0.000 0.658 286 V HN 0.599 nan 8.190 nan 0.000 0.452 287 F N 2.108 121.903 119.950 -0.258 0.000 2.063 287 F HA -0.312 4.216 4.527 0.001 0.000 0.298 287 F C 2.661 178.421 175.800 -0.067 0.000 1.109 287 F CA 2.497 60.365 58.000 -0.220 0.000 1.212 287 F CB -0.509 38.256 39.000 -0.392 0.000 0.973 287 F HN 0.345 nan 8.300 nan 0.000 0.480 288 Q N 0.247 119.990 119.800 -0.094 0.000 2.472 288 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 288 Q C 1.885 177.762 176.000 -0.206 0.000 0.958 288 Q CA 1.242 56.937 55.803 -0.179 0.000 0.932 288 Q CB -0.424 28.340 28.738 0.044 0.000 1.007 288 Q HN 0.534 nan 8.270 nan 0.000 0.508 289 K N 0.647 120.913 120.400 -0.224 0.000 2.062 289 K HA -0.128 4.192 4.320 0.000 0.000 0.205 289 K C 0.937 177.280 176.600 -0.427 0.000 1.051 289 K CA 1.207 57.300 56.287 -0.323 0.000 0.941 289 K CB -0.123 32.133 32.500 -0.405 0.000 0.719 289 K HN 0.220 nan 8.250 nan 0.000 0.440 290 Y N -0.308 119.850 120.300 -0.236 0.000 2.523 290 Y HA 0.187 4.737 4.550 0.001 0.000 0.279 290 Y C 0.008 175.715 175.900 -0.322 0.000 1.139 290 Y CA -0.030 57.930 58.100 -0.232 0.000 1.296 290 Y CB 0.947 39.288 38.460 -0.198 0.000 1.045 290 Y HN -0.197 nan 8.280 nan 0.000 0.538 291 V N 2.416 122.102 119.914 -0.380 0.000 2.462 291 V HA 0.165 4.286 4.120 0.000 0.000 0.257 291 V C -1.821 174.116 176.094 -0.261 0.000 0.944 291 V CA -1.147 60.887 62.300 -0.444 0.000 0.903 291 V CB 1.176 32.443 31.823 -0.927 0.000 1.128 291 V HN -0.011 nan 8.190 nan 0.000 0.486 292 P HA -0.145 nan 4.420 nan 0.000 0.221 292 P C 1.727 179.049 177.300 0.036 0.000 1.145 292 P CA 1.526 64.593 63.100 -0.054 0.000 0.795 292 P CB 0.191 31.860 31.700 -0.051 0.000 0.775 293 S N -1.640 114.112 115.700 0.088 0.000 2.469 293 S HA -0.092 4.378 4.470 0.000 0.000 0.238 293 S C 1.245 176.014 174.600 0.281 0.000 0.998 293 S CA 0.686 58.988 58.200 0.171 0.000 0.957 293 S CB -1.221 62.097 63.200 0.197 0.000 0.764 293 S HN -0.034 nan 8.310 nan 0.000 0.514 294 F N 3.142 123.097 119.950 0.010 0.000 2.645 294 F HA 0.404 4.931 4.527 0.000 0.000 0.300 294 F C 1.334 177.191 175.800 0.095 0.000 1.115 294 F CA -1.278 56.790 58.000 0.112 0.000 1.355 294 F CB -0.445 38.763 39.000 0.347 0.000 1.026 294 F HN 0.245 nan 8.300 nan 0.000 0.536 295 S N -0.570 115.227 115.700 0.160 0.000 2.614 295 S HA 0.699 5.169 4.470 0.000 0.000 0.265 295 S C 0.697 175.326 174.600 0.048 0.000 1.303 295 S CA 0.232 58.478 58.200 0.077 0.000 1.000 295 S CB 1.323 64.548 63.200 0.042 0.000 0.935 295 S HN 0.750 nan 8.310 nan 0.000 0.551 296 G N 0.962 109.758 108.800 -0.006 0.000 2.451 296 G HA2 -0.123 3.837 3.960 0.000 0.000 0.208 296 G HA3 -0.123 3.837 3.960 0.000 0.000 0.208 296 G C -0.559 174.282 174.900 -0.098 0.000 1.248 296 G CA 0.027 45.157 45.100 0.050 0.000 0.989 296 G HN 1.029 nan 8.290 nan 0.000 0.559 297 Y N 1.146 121.502 120.300 0.094 0.000 2.830 297 Y HA 0.444 4.994 4.550 0.000 0.000 0.255 297 Y C 1.455 177.423 175.900 0.112 0.000 1.130 297 Y CA 0.199 58.367 58.100 0.113 0.000 1.217 297 Y CB 0.446 38.958 38.460 0.086 0.000 1.296 297 Y HN 0.745 nan 8.280 nan 0.000 0.571 298 S N 0.770 116.583 115.700 0.188 0.000 2.568 298 S HA 0.135 4.606 4.470 0.000 0.000 0.282 298 S C 0.173 174.846 174.600 0.122 0.000 1.338 298 S CA -0.764 57.507 58.200 0.119 0.000 1.045 298 S CB 0.937 64.159 63.200 0.036 0.000 0.873 298 S HN 0.307 nan 8.310 nan 0.000 0.516 299 Q N 1.007 120.889 119.800 0.136 0.000 2.535 299 Q HA 0.391 4.731 4.340 0.000 0.000 0.228 299 Q C -0.235 175.726 176.000 -0.064 0.000 1.062 299 Q CA 0.009 55.912 55.803 0.167 0.000 0.967 299 Q CB 0.300 29.167 28.738 0.214 0.000 1.273 299 Q HN 0.732 nan 8.270 nan 0.000 0.554 300 Q N -0.479 119.224 119.800 -0.162 0.000 2.756 300 Q HA 0.135 4.475 4.340 0.000 0.000 0.295 300 Q C -1.993 173.871 176.000 -0.227 0.000 0.903 300 Q CA -0.521 54.971 55.803 -0.518 0.000 0.768 300 Q CB 1.790 29.681 28.738 -1.411 0.000 1.472 300 Q HN 0.544 nan 8.270 nan 0.000 0.416 301 D N 0.219 120.538 120.400 -0.135 0.000 2.277 301 D HA 0.355 4.996 4.640 0.000 0.000 0.249 301 D C 0.191 176.596 176.300 0.175 0.000 1.134 301 D CA 0.504 54.601 54.000 0.162 0.000 0.863 301 D CB 1.860 42.782 40.800 0.204 0.000 1.143 301 D HN 0.686 nan 8.370 nan 0.000 0.458 302 A N 4.094 126.982 122.820 0.113 0.000 1.883 302 A HA -0.274 4.046 4.320 0.000 0.000 0.217 302 A C 1.954 179.643 177.584 0.176 0.000 1.186 302 A CA 2.130 54.182 52.037 0.026 0.000 0.624 302 A CB -0.555 18.225 19.000 -0.367 0.000 0.822 302 A HN 0.705 nan 8.150 nan 0.000 0.444 303 Q N -0.019 119.844 119.800 0.105 0.000 2.230 303 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 303 Q C 1.752 177.706 176.000 -0.076 0.000 0.963 303 Q CA 1.936 57.663 55.803 -0.127 0.000 0.866 303 Q CB -0.384 28.022 28.738 -0.553 0.000 0.931 303 Q HN 0.752 nan 8.270 nan 0.000 0.452 304 E N -0.241 120.001 120.200 0.070 0.000 2.015 304 E HA -0.194 4.156 4.350 0.000 0.000 0.191 304 E C 1.599 178.293 176.600 0.157 0.000 0.991 304 E CA 1.071 57.550 56.400 0.133 0.000 0.802 304 E CB -0.335 29.525 29.700 0.267 0.000 0.759 304 E HN 0.449 nan 8.360 nan 0.000 0.447 305 F N 1.893 121.969 119.950 0.211 0.000 2.032 305 F HA -0.302 4.225 4.527 0.000 0.000 0.297 305 F C 2.133 177.920 175.800 -0.022 0.000 1.125 305 F CA 2.075 60.142 58.000 0.110 0.000 1.202 305 F CB -0.828 38.371 39.000 0.333 0.000 0.958 305 F HN 0.218 nan 8.300 nan 0.000 0.491 306 L N 0.721 121.826 121.223 -0.196 0.000 2.187 306 L HA -0.167 4.173 4.340 0.000 0.000 0.213 306 L C 2.322 178.991 176.870 -0.334 0.000 1.100 306 L CA 2.105 56.740 54.840 -0.342 0.000 0.765 306 L CB -0.950 41.064 42.059 -0.075 0.000 0.904 306 L HN 0.317 nan 8.230 nan 0.000 0.437 307 K N -1.180 119.076 120.400 -0.240 0.000 2.116 307 K HA -0.073 4.247 4.320 0.000 0.000 0.203 307 K C 1.760 178.241 176.600 -0.197 0.000 1.052 307 K CA 0.942 57.104 56.287 -0.209 0.000 0.952 307 K CB 0.022 32.430 32.500 -0.154 0.000 0.729 307 K HN 0.278 nan 8.250 nan 0.000 0.446 308 L N 1.023 122.124 121.223 -0.203 0.000 2.418 308 L HA 0.003 4.343 4.340 0.000 0.000 0.218 308 L C 1.839 178.621 176.870 -0.146 0.000 1.125 308 L CA 0.788 55.530 54.840 -0.164 0.000 0.835 308 L CB -0.586 41.358 42.059 -0.191 0.000 0.953 308 L HN 0.218 nan 8.230 nan 0.000 0.454 309 L N -0.612 120.446 121.223 -0.276 0.000 2.007 309 L HA -0.127 4.213 4.340 0.000 0.000 0.205 309 L C 2.439 179.152 176.870 -0.262 0.000 1.073 309 L CA 1.672 56.336 54.840 -0.292 0.000 0.744 309 L CB -0.374 41.274 42.059 -0.684 0.000 0.898 309 L HN 0.157 nan 8.230 nan 0.000 0.435 310 M N -0.594 118.829 119.600 -0.294 0.000 2.089 310 M HA -0.302 4.178 4.480 0.000 0.000 0.257 310 M C 2.168 178.397 176.300 -0.118 0.000 1.071 310 M CA 2.207 57.370 55.300 -0.229 0.000 1.096 310 M CB -0.704 31.735 32.600 -0.268 0.000 1.330 310 M HN 0.365 nan 8.290 nan 0.000 0.403 311 E N -0.391 119.744 120.200 -0.108 0.000 2.086 311 E HA -0.274 4.076 4.350 0.000 0.000 0.200 311 E C 2.102 178.686 176.600 -0.027 0.000 1.012 311 E CA 1.460 57.835 56.400 -0.042 0.000 0.812 311 E CB -0.161 29.503 29.700 -0.060 0.000 0.743 311 E HN 0.250 nan 8.360 nan 0.000 0.453 312 R N 0.528 120.975 120.500 -0.088 0.000 2.062 312 R HA -0.082 4.259 4.340 0.000 0.000 0.229 312 R C 2.150 178.359 176.300 -0.151 0.000 1.128 312 R CA 0.801 56.821 56.100 -0.132 0.000 0.960 312 R CB -0.750 29.460 30.300 -0.151 0.000 0.855 312 R HN 0.065 nan 8.270 nan 0.000 0.432 313 L N 0.461 121.592 121.223 -0.153 0.000 1.991 313 L HA -0.259 4.081 4.340 0.000 0.000 0.221 313 L C 2.345 179.169 176.870 -0.075 0.000 1.079 313 L CA 2.485 57.231 54.840 -0.157 0.000 0.778 313 L CB -1.509 40.419 42.059 -0.218 0.000 0.893 313 L HN 0.418 nan 8.230 nan 0.000 0.437 314 H N -1.301 117.699 119.070 -0.117 0.000 2.319 314 H HA -0.219 4.337 4.556 0.000 0.000 0.297 314 H C 2.095 177.374 175.328 -0.081 0.000 1.097 314 H CA 2.157 58.157 56.048 -0.080 0.000 1.285 314 H CB -0.277 29.446 29.762 -0.064 0.000 1.368 314 H HN 0.165 nan 8.280 nan 0.000 0.495 315 L N 0.931 122.026 121.223 -0.214 0.000 1.994 315 L HA -0.143 4.198 4.340 0.000 0.000 0.208 315 L C 2.246 178.985 176.870 -0.218 0.000 1.071 315 L CA 2.174 56.858 54.840 -0.259 0.000 0.745 315 L CB -0.668 41.299 42.059 -0.155 0.000 0.892 315 L HN 0.459 nan 8.230 nan 0.000 0.431 316 E N -0.507 119.583 120.200 -0.182 0.000 2.160 316 E HA -0.192 4.158 4.350 0.000 0.000 0.195 316 E C 1.755 178.300 176.600 -0.092 0.000 0.991 316 E CA 1.616 57.927 56.400 -0.148 0.000 0.810 316 E CB -0.231 29.363 29.700 -0.177 0.000 0.742 316 E HN 0.725 nan 8.360 nan 0.000 0.466 317 I N -1.736 118.785 120.570 -0.082 0.000 3.974 317 I HA 0.217 4.388 4.170 0.000 0.000 0.334 317 I C 0.277 176.374 176.117 -0.033 0.000 1.437 317 I CA -0.703 60.609 61.300 0.020 0.000 1.113 317 I CB 0.097 38.196 38.000 0.165 0.000 1.063 317 I HN -0.221 nan 8.210 nan 0.000 0.400 318 N N 2.929 121.522 118.700 -0.178 0.000 2.359 318 N HA -0.008 4.733 4.740 0.000 0.000 0.261 318 N C 0.919 176.365 175.510 -0.107 0.000 1.267 318 N CA 0.536 53.450 53.050 -0.226 0.000 0.864 318 N CB 0.761 39.021 38.487 -0.378 0.000 1.063 318 N HN 0.360 nan 8.380 nan 0.000 0.474 319 R N 2.209 122.664 120.500 -0.075 0.000 2.119 319 R HA 0.090 4.430 4.340 0.000 0.000 0.222 319 R C 0.574 176.834 176.300 -0.066 0.000 1.088 319 R CA 0.919 56.992 56.100 -0.045 0.000 0.984 319 R CB 0.251 30.534 30.300 -0.028 0.000 0.884 319 R HN 0.498 nan 8.270 nan 0.000 0.447 350 S N 2.571 118.299 115.700 0.047 0.000 2.586 350 S HA 0.352 4.823 4.470 0.000 0.000 0.274 350 S C 0.797 175.440 174.600 0.071 0.000 1.281 350 S CA -0.095 58.135 58.200 0.050 0.000 1.035 350 S CB 0.884 64.104 63.200 0.034 0.000 0.962 350 S HN 0.687 nan 8.310 nan 0.000 0.512 351 D N 3.211 123.671 120.400 0.099 0.000 2.160 351 D HA -0.169 4.472 4.640 0.000 0.000 0.189 351 D C 1.182 177.549 176.300 0.111 0.000 1.003 351 D CA 2.294 56.403 54.000 0.182 0.000 0.846 351 D CB -0.493 40.417 40.800 0.183 0.000 0.949 351 D HN 0.788 nan 8.370 nan 0.000 0.446 352 D N -0.361 120.060 120.400 0.035 0.000 2.263 352 D HA -0.092 4.548 4.640 0.000 0.000 0.208 352 D C 1.387 177.625 176.300 -0.102 0.000 0.971 352 D CA 0.859 54.825 54.000 -0.057 0.000 0.867 352 D CB -0.045 40.739 40.800 -0.027 0.000 0.929 352 D HN 0.254 nan 8.370 nan 0.000 0.492 353 D N -0.428 119.944 120.400 -0.046 0.000 2.137 353 D HA 0.032 4.672 4.640 0.000 0.000 0.202 353 D C 1.970 178.241 176.300 -0.050 0.000 0.970 353 D CA 0.530 54.510 54.000 -0.033 0.000 0.837 353 D CB 0.213 41.014 40.800 0.003 0.000 0.981 353 D HN 0.019 nan 8.370 nan 0.000 0.475 354 R N 0.648 121.124 120.500 -0.040 0.000 2.073 354 R HA -0.070 4.270 4.340 0.000 0.000 0.234 354 R C 2.224 178.396 176.300 -0.214 0.000 1.134 354 R CA 1.143 57.228 56.100 -0.025 0.000 0.952 354 R CB -0.430 29.952 30.300 0.136 0.000 0.850 354 R HN 0.114 nan 8.270 nan 0.000 0.433 355 A N 2.401 124.859 122.820 -0.603 0.000 1.852 355 A HA -0.283 4.037 4.320 0.000 0.000 0.217 355 A C 1.798 179.201 177.584 -0.301 0.000 1.215 355 A CA 2.173 53.660 52.037 -0.918 0.000 0.641 355 A CB -0.812 17.586 19.000 -1.002 0.000 0.838 355 A HN 0.334 nan 8.150 nan 0.000 0.450 356 N N 0.230 118.826 118.700 -0.174 0.000 2.149 356 N HA -0.130 4.610 4.740 0.000 0.000 0.188 356 N C 1.668 177.232 175.510 0.090 0.000 1.019 356 N CA 1.220 54.272 53.050 0.003 0.000 0.857 356 N CB -0.681 37.802 38.487 -0.008 0.000 0.997 356 N HN 0.455 nan 8.380 nan 0.000 0.426 357 L N 0.504 121.744 121.223 0.028 0.000 1.989 357 L HA -0.099 4.241 4.340 0.000 0.000 0.211 357 L C 1.822 178.735 176.870 0.072 0.000 1.071 357 L CA 1.642 56.510 54.840 0.046 0.000 0.749 357 L CB -0.411 41.665 42.059 0.028 0.000 0.890 357 L HN 0.160 nan 8.230 nan 0.000 0.431 358 M N -1.643 117.999 119.600 0.072 0.000 2.229 358 M HA -0.266 4.214 4.480 0.000 0.000 0.264 358 M C 2.131 178.539 176.300 0.180 0.000 1.063 358 M CA 1.307 56.675 55.300 0.113 0.000 1.114 358 M CB -1.146 31.525 32.600 0.118 0.000 1.387 358 M HN 0.546 nan 8.290 nan 0.000 0.420 359 W N 1.937 123.225 121.300 -0.020 0.000 2.379 359 W HA -0.189 4.471 4.660 0.001 0.000 0.307 359 W C 1.829 178.402 176.519 0.089 0.000 1.200 359 W CA 1.201 58.557 57.345 0.018 0.000 1.297 359 W CB -0.080 29.352 29.460 -0.047 0.000 1.140 359 W HN 0.202 nan 8.180 nan 0.000 0.507 360 K N 0.173 120.622 120.400 0.082 0.000 2.103 360 K HA -0.113 4.207 4.320 0.000 0.000 0.204 360 K C 2.041 178.605 176.600 -0.060 0.000 1.052 360 K CA 0.994 57.263 56.287 -0.031 0.000 0.945 360 K CB -0.357 32.167 32.500 0.041 0.000 0.722 360 K HN 0.143 nan 8.250 nan 0.000 0.443 361 R N 0.005 120.504 120.500 -0.001 0.000 2.105 361 R HA -0.189 4.151 4.340 0.000 0.000 0.239 361 R C 2.284 178.561 176.300 -0.039 0.000 1.135 361 R CA 1.575 57.670 56.100 -0.008 0.000 0.967 361 R CB -0.399 29.921 30.300 0.033 0.000 0.861 361 R HN 0.309 nan 8.270 nan 0.000 0.442 362 Y N 1.191 121.392 120.300 -0.165 0.000 2.200 362 Y HA -0.076 4.475 4.550 0.000 0.000 0.290 362 Y C 1.780 177.501 175.900 -0.298 0.000 1.137 362 Y CA 1.224 59.190 58.100 -0.224 0.000 1.163 362 Y CB -0.119 38.172 38.460 -0.282 0.000 0.988 362 Y HN -0.066 nan 8.280 nan 0.000 0.518 363 L N 0.348 121.319 121.223 -0.420 0.000 2.622 363 L HA -0.084 4.256 4.340 0.000 0.000 0.233 363 L C 1.693 178.383 176.870 -0.299 0.000 1.156 363 L CA 0.916 55.494 54.840 -0.436 0.000 0.866 363 L CB -0.315 41.519 42.059 -0.374 0.000 0.980 363 L HN 0.347 nan 8.230 nan 0.000 0.448 364 E N 0.071 120.124 120.200 -0.245 0.000 2.385 364 E HA -0.084 4.266 4.350 0.000 0.000 0.194 364 E C 1.749 178.248 176.600 -0.169 0.000 1.013 364 E CA 0.320 56.623 56.400 -0.161 0.000 0.866 364 E CB 0.374 30.011 29.700 -0.105 0.000 0.832 364 E HN 0.551 nan 8.360 nan 0.000 0.500 365 R N -0.115 120.246 120.500 -0.232 0.000 2.342 365 R HA 0.201 4.542 4.340 0.000 0.000 0.204 365 R C 0.094 176.243 176.300 -0.251 0.000 0.882 365 R CA 0.046 56.024 56.100 -0.204 0.000 1.041 365 R CB 0.459 30.667 30.300 -0.153 0.000 1.188 365 R HN -0.143 nan 8.270 nan 0.000 0.598 366 E N 1.775 121.721 120.200 -0.423 0.000 2.182 366 E HA 0.300 4.651 4.350 0.000 0.000 0.258 366 E C -1.566 174.825 176.600 -0.348 0.000 0.879 366 E CA -0.526 55.665 56.400 -0.349 0.000 0.754 366 E CB 1.885 31.212 29.700 -0.622 0.000 1.162 366 E HN 0.045 nan 8.360 nan 0.000 0.419 367 D N 1.548 121.875 120.400 -0.121 0.000 2.738 367 D HA 0.326 4.967 4.640 0.000 0.000 0.218 367 D C -1.217 175.075 176.300 -0.014 0.000 1.345 367 D CA -0.193 53.754 54.000 -0.088 0.000 0.943 367 D CB 0.889 41.614 40.800 -0.125 0.000 1.514 367 D HN 0.361 nan 8.370 nan 0.000 0.585 368 S N 2.491 118.213 115.700 0.038 0.000 2.727 368 S HA 0.358 4.828 4.470 0.000 0.000 0.278 368 S C 0.545 175.130 174.600 -0.026 0.000 1.186 368 S CA -0.859 57.359 58.200 0.031 0.000 0.836 368 S CB 1.435 64.691 63.200 0.094 0.000 1.186 368 S HN 0.208 nan 8.310 nan 0.000 0.499 369 K N 0.273 120.592 120.400 -0.134 0.000 2.211 369 K HA 0.255 4.575 4.320 0.000 0.000 0.203 369 K C 1.556 178.019 176.600 -0.230 0.000 1.050 369 K CA 1.474 57.552 56.287 -0.348 0.000 0.945 369 K CB -0.756 31.113 32.500 -1.053 0.000 0.732 369 K HN 0.638 nan 8.250 nan 0.000 0.451 370 I N -0.363 120.174 120.570 -0.054 0.000 2.546 370 I HA -0.190 3.980 4.170 0.000 0.000 0.255 370 I C 1.622 177.798 176.117 0.097 0.000 1.163 370 I CA 0.469 61.830 61.300 0.101 0.000 1.457 370 I CB 0.145 38.255 38.000 0.183 0.000 1.092 370 I HN -0.066 nan 8.210 nan 0.000 0.434 371 V N 0.338 120.282 119.914 0.051 0.000 2.407 371 V HA -0.221 3.899 4.120 0.000 0.000 0.245 371 V C 1.983 178.104 176.094 0.044 0.000 1.041 371 V CA 1.595 63.933 62.300 0.063 0.000 1.040 371 V CB -0.671 31.198 31.823 0.077 0.000 0.671 371 V HN 0.347 nan 8.190 nan 0.000 0.455 372 D N 0.557 120.948 120.400 -0.014 0.000 2.103 372 D HA -0.169 4.472 4.640 0.000 0.000 0.190 372 D C 2.097 178.340 176.300 -0.095 0.000 0.997 372 D CA 1.319 55.299 54.000 -0.034 0.000 0.833 372 D CB -0.361 40.393 40.800 -0.077 0.000 0.961 372 D HN 0.180 nan 8.370 nan 0.000 0.447 373 L N -0.637 120.432 121.223 -0.257 0.000 1.988 373 L HA -0.080 4.261 4.340 0.000 0.000 0.207 373 L C 2.189 178.824 176.870 -0.392 0.000 1.071 373 L CA 1.587 56.140 54.840 -0.478 0.000 0.744 373 L CB -1.287 40.163 42.059 -1.014 0.000 0.893 373 L HN 0.061 nan 8.230 nan 0.000 0.433 374 F N -1.871 118.100 119.950 0.035 0.000 2.704 374 F HA 0.214 4.741 4.527 0.001 0.000 0.304 374 F C 0.810 176.584 175.800 -0.043 0.000 1.094 374 F CA -0.454 57.564 58.000 0.030 0.000 1.275 374 F CB -0.173 38.834 39.000 0.011 0.000 1.073 374 F HN -0.315 nan 8.300 nan 0.000 0.586 375 V N 0.293 120.246 119.914 0.065 0.000 2.472 375 V HA 0.812 4.932 4.120 0.000 0.000 0.290 375 V C 0.460 176.421 176.094 -0.221 0.000 1.037 375 V CA -0.421 61.823 62.300 -0.093 0.000 0.908 375 V CB 1.026 32.859 31.823 0.017 0.000 0.985 375 V HN 0.257 nan 8.190 nan 0.000 0.454 376 G N 3.357 111.674 108.800 -0.806 0.000 3.086 376 G HA2 0.690 4.650 3.960 0.000 0.000 0.282 376 G HA3 0.690 4.650 3.960 0.000 0.000 0.282 376 G C -1.450 172.933 174.900 -0.861 0.000 1.343 376 G CA -0.455 44.071 45.100 -0.957 0.000 0.895 376 G HN 0.616 nan 8.290 nan 0.000 0.557 377 Q N -0.748 118.805 119.800 -0.411 0.000 2.309 377 Q HA 0.611 4.952 4.340 0.000 0.000 0.273 377 Q C -1.740 174.421 176.000 0.269 0.000 1.040 377 Q CA -0.619 55.183 55.803 -0.002 0.000 0.834 377 Q CB 2.246 30.914 28.738 -0.116 0.000 1.345 377 Q HN 0.470 nan 8.270 nan 0.000 0.414 378 L N 2.078 123.501 121.223 0.333 0.000 2.313 378 L HA 0.669 5.009 4.340 0.000 0.000 0.268 378 L C -0.580 176.406 176.870 0.194 0.000 1.010 378 L CA -0.914 54.061 54.840 0.225 0.000 0.814 378 L CB 2.016 44.151 42.059 0.128 0.000 1.304 378 L HN 0.561 nan 8.230 nan 0.000 0.441 379 K N 0.955 121.382 120.400 0.044 0.000 2.324 379 K HA 0.584 4.904 4.320 0.000 0.000 0.253 379 K C -1.294 175.159 176.600 -0.246 0.000 0.932 379 K CA -0.398 55.757 56.287 -0.219 0.000 0.799 379 K CB 1.864 34.314 32.500 -0.084 0.000 1.154 379 K HN 0.687 nan 8.250 nan 0.000 0.425 380 S N 2.192 117.691 115.700 -0.336 0.000 2.605 380 S HA 0.387 4.857 4.470 0.000 0.000 0.308 380 S C -0.131 174.301 174.600 -0.280 0.000 1.113 380 S CA -0.976 57.069 58.200 -0.257 0.000 1.049 380 S CB 0.060 63.136 63.200 -0.206 0.000 1.001 380 S HN 0.682 nan 8.310 nan 0.000 0.480 381 C N 3.296 122.461 119.300 -0.225 0.000 2.347 381 C HA 0.774 5.235 4.460 0.000 0.000 0.353 381 C C 0.114 175.003 174.990 -0.167 0.000 1.273 381 C CA -1.023 57.874 59.018 -0.202 0.000 1.861 381 C CB -0.953 26.688 27.740 -0.166 0.000 2.420 381 C HN 0.883 nan 8.230 nan 0.000 0.542 382 L N 3.736 124.855 121.223 -0.174 0.000 2.282 382 L HA 0.552 4.893 4.340 0.000 0.000 0.288 382 L C -0.247 176.530 176.870 -0.155 0.000 1.033 382 L CA 0.069 54.827 54.840 -0.138 0.000 0.807 382 L CB 0.554 42.542 42.059 -0.118 0.000 1.209 382 L HN 0.779 nan 8.230 nan 0.000 0.423 383 K N 4.817 125.153 120.400 -0.106 0.000 2.292 383 K HA 0.428 4.748 4.320 0.000 0.000 0.257 383 K C -1.244 175.337 176.600 -0.032 0.000 0.940 383 K CA -0.685 55.550 56.287 -0.086 0.000 0.811 383 K CB 1.828 34.288 32.500 -0.067 0.000 1.120 383 K HN 0.636 nan 8.250 nan 0.000 0.428 384 C N 3.068 122.374 119.300 0.009 0.000 2.435 384 C HA 0.124 4.584 4.460 0.000 0.000 0.375 384 C C 1.207 176.216 174.990 0.032 0.000 1.281 384 C CA -0.278 58.766 59.018 0.043 0.000 1.963 384 C CB -0.117 27.686 27.740 0.105 0.000 2.490 384 C HN 0.772 nan 8.230 nan 0.000 0.557 385 Q N 3.622 123.434 119.800 0.020 0.000 2.365 385 Q HA 0.065 4.406 4.340 0.000 0.000 0.203 385 Q C 1.506 177.516 176.000 0.017 0.000 0.929 385 Q CA 0.778 56.589 55.803 0.013 0.000 0.948 385 Q CB 0.307 29.048 28.738 0.005 0.000 1.043 385 Q HN 0.922 nan 8.270 nan 0.000 0.505 386 A N 0.167 123.001 122.820 0.024 0.000 1.969 386 A HA -0.039 4.281 4.320 0.000 0.000 0.205 386 A C 2.109 179.709 177.584 0.026 0.000 1.364 386 A CA 0.776 52.826 52.037 0.021 0.000 0.756 386 A CB -0.457 18.554 19.000 0.018 0.000 0.988 386 A HN 0.521 nan 8.150 nan 0.000 0.490 387 C N -2.179 117.146 119.300 0.041 0.000 2.780 387 C HA 0.539 4.999 4.460 0.000 0.000 0.267 387 C C 1.865 176.895 174.990 0.066 0.000 1.266 387 C CA 0.325 59.371 59.018 0.047 0.000 1.709 387 C CB -0.428 27.339 27.740 0.044 0.000 1.975 387 C HN 1.727 nan 8.230 nan 0.000 0.582 388 G N -0.141 108.700 108.800 0.068 0.000 2.148 388 G HA2 -0.317 3.644 3.960 0.000 0.000 0.254 388 G HA3 -0.317 3.644 3.960 0.000 0.000 0.254 388 G C -0.154 174.805 174.900 0.098 0.000 0.981 388 G CA 0.388 45.525 45.100 0.062 0.000 0.670 388 G HN 0.910 nan 8.290 nan 0.000 0.528 389 Y N 1.932 122.227 120.300 -0.008 0.000 2.632 389 Y HA 0.458 5.009 4.550 0.000 0.000 0.329 389 Y C 0.898 176.790 175.900 -0.013 0.000 1.174 389 Y CA -0.555 57.540 58.100 -0.008 0.000 1.469 389 Y CB 0.426 38.882 38.460 -0.007 0.000 1.242 389 Y HN 0.222 nan 8.280 nan 0.000 0.540 390 R N 4.772 124.957 120.500 -0.524 0.000 2.247 390 R HA 0.213 4.553 4.340 0.000 0.000 0.329 390 R C -0.573 175.266 176.300 -0.769 0.000 1.014 390 R CA -0.425 55.380 56.100 -0.492 0.000 0.907 390 R CB 0.986 31.150 30.300 -0.227 0.000 1.146 390 R HN 0.581 nan 8.270 nan 0.000 0.499 391 S N 1.928 117.191 115.700 -0.728 0.000 2.411 391 S HA 0.199 4.669 4.470 0.000 0.000 0.294 391 S C -0.273 174.161 174.600 -0.276 0.000 1.115 391 S CA -0.160 57.757 58.200 -0.472 0.000 1.071 391 S CB 0.651 63.667 63.200 -0.307 0.000 0.967 391 S HN 0.378 nan 8.310 nan 0.000 0.488 392 T N 3.969 118.386 114.554 -0.228 0.000 2.770 392 T HA 0.525 4.875 4.350 0.000 0.000 0.283 392 T C -0.095 174.432 174.700 -0.289 0.000 0.988 392 T CA -0.477 61.457 62.100 -0.276 0.000 0.957 392 T CB 1.425 70.148 68.868 -0.242 0.000 0.930 392 T HN 0.612 nan 8.240 nan 0.000 0.443 393 T N 2.333 116.652 114.554 -0.391 0.000 2.893 393 T HA 0.779 5.129 4.350 0.000 0.000 0.291 393 T C -1.440 172.992 174.700 -0.446 0.000 1.028 393 T CA -0.661 61.276 62.100 -0.272 0.000 0.995 393 T CB 0.652 69.450 68.868 -0.118 0.000 1.051 393 T HN 0.309 nan 8.240 nan 0.000 0.470 394 F N 1.617 121.578 119.950 0.019 0.000 2.520 394 F HA 0.655 5.183 4.527 0.000 0.000 0.322 394 F C 0.454 176.279 175.800 0.041 0.000 1.103 394 F CA -0.704 57.314 58.000 0.030 0.000 0.926 394 F CB 2.262 41.288 39.000 0.043 0.000 1.154 394 F HN 0.599 nan 8.300 nan 0.000 0.453 395 E N 1.193 121.531 120.200 0.230 0.000 2.331 395 E HA 0.450 4.800 4.350 0.000 0.000 0.275 395 E C -1.509 175.184 176.600 0.154 0.000 0.895 395 E CA -1.023 55.465 56.400 0.147 0.000 0.753 395 E CB 3.311 33.069 29.700 0.097 0.000 1.216 395 E HN 0.283 nan 8.360 nan 0.000 0.434 396 V N 2.733 122.679 119.914 0.053 0.000 2.834 396 V HA 0.487 4.607 4.120 0.000 0.000 0.301 396 V C -0.839 175.305 176.094 0.083 0.000 1.066 396 V CA 0.080 62.346 62.300 -0.057 0.000 1.052 396 V CB 0.423 31.997 31.823 -0.415 0.000 1.021 396 V HN 0.594 nan 8.190 nan 0.000 0.480 397 F N 3.189 123.120 119.950 -0.032 0.000 2.613 397 F HA 0.580 5.107 4.527 0.000 0.000 0.310 397 F C 0.312 176.106 175.800 -0.010 0.000 1.085 397 F CA -0.774 57.213 58.000 -0.021 0.000 0.945 397 F CB 0.779 39.774 39.000 -0.008 0.000 1.298 397 F HN 0.486 nan 8.300 nan 0.000 0.455 398 C N -1.307 118.081 119.300 0.148 0.000 3.403 398 C HA 0.488 4.948 4.460 0.000 0.000 0.317 398 C C -0.371 174.703 174.990 0.140 0.000 1.346 398 C CA 0.322 59.392 59.018 0.087 0.000 1.743 398 C CB -1.034 26.700 27.740 -0.009 0.000 2.308 398 C HN 0.915 nan 8.230 nan 0.000 0.675 399 D N 0.245 120.751 120.400 0.175 0.000 2.583 399 D HA 0.529 5.169 4.640 0.000 0.000 0.248 399 D C -1.608 174.656 176.300 -0.059 0.000 1.209 399 D CA -0.439 53.584 54.000 0.039 0.000 0.848 399 D CB 1.200 41.912 40.800 -0.148 0.000 1.431 399 D HN -0.044 nan 8.370 nan 0.000 0.436 400 L N 1.366 122.443 121.223 -0.244 0.000 2.319 400 L HA 0.454 4.794 4.340 0.000 0.000 0.281 400 L C -0.113 176.488 176.870 -0.449 0.000 1.005 400 L CA -0.599 53.941 54.840 -0.500 0.000 0.828 400 L CB 1.186 42.794 42.059 -0.752 0.000 1.227 400 L HN 0.637 nan 8.230 nan 0.000 0.415 401 S N 5.588 121.081 115.700 -0.345 0.000 2.404 401 S HA 0.634 5.104 4.470 0.000 0.000 0.309 401 S C -0.421 173.933 174.600 -0.410 0.000 1.076 401 S CA -0.665 57.406 58.200 -0.215 0.000 1.095 401 S CB 0.105 63.385 63.200 0.134 0.000 0.972 401 S HN 0.483 nan 8.310 nan 0.000 0.484 402 L N 5.483 126.382 121.223 -0.539 0.000 2.282 402 L HA 0.523 4.863 4.340 0.000 0.000 0.288 402 L C -2.029 174.638 176.870 -0.339 0.000 1.033 402 L CA -2.509 51.976 54.840 -0.592 0.000 0.807 402 L CB 1.713 43.335 42.059 -0.728 0.000 1.209 402 L HN 0.472 nan 8.230 nan 0.000 0.423 403 P HA 0.134 nan 4.420 nan 0.000 0.272 403 P C -1.008 176.220 177.300 -0.121 0.000 1.240 403 P CA -0.235 62.800 63.100 -0.108 0.000 0.791 403 P CB 0.982 32.667 31.700 -0.024 0.000 0.978 404 I N 1.470 121.988 120.570 -0.087 0.000 2.382 404 I HA 0.321 4.491 4.170 0.000 0.000 0.285 404 I C -2.178 173.917 176.117 -0.037 0.000 1.007 404 I CA -3.229 58.029 61.300 -0.071 0.000 1.142 404 I CB 0.145 38.098 38.000 -0.078 0.000 1.289 404 I HN 0.155 nan 8.210 nan 0.000 0.453 405 P HA 0.192 nan 4.420 nan 0.000 0.268 405 P C 0.726 178.022 177.300 -0.006 0.000 1.208 405 P CA -0.306 62.791 63.100 -0.006 0.000 0.777 405 P CB 0.900 32.603 31.700 0.006 0.000 0.875 406 K N 2.989 123.388 120.400 -0.002 0.000 1.991 406 K HA -0.082 4.239 4.320 0.000 0.000 0.207 406 K C 0.787 177.388 176.600 0.001 0.000 1.045 406 K CA 0.455 56.741 56.287 -0.002 0.000 0.937 406 K CB -0.632 31.868 32.500 0.000 0.000 0.720 406 K HN 0.453 nan 8.250 nan 0.000 0.438 415 S N 3.913 119.644 115.700 0.051 0.000 2.664 415 S HA 0.727 5.197 4.470 0.000 0.000 0.304 415 S C 0.583 175.245 174.600 0.102 0.000 1.099 415 S CA -0.571 57.673 58.200 0.073 0.000 1.003 415 S CB 2.090 65.334 63.200 0.074 0.000 1.092 415 S HN 0.914 nan 8.310 nan 0.000 0.525 416 L N 1.317 122.631 121.223 0.151 0.000 2.127 416 L HA -0.005 4.335 4.340 0.000 0.000 0.211 416 L C 2.644 179.628 176.870 0.190 0.000 1.089 416 L CA 1.952 56.894 54.840 0.169 0.000 0.757 416 L CB -0.953 41.256 42.059 0.250 0.000 0.899 416 L HN 0.958 nan 8.230 nan 0.000 0.434 417 R N -0.728 119.885 120.500 0.187 0.000 2.120 417 R HA -0.164 4.176 4.340 0.000 0.000 0.234 417 R C 1.703 178.127 176.300 0.207 0.000 1.123 417 R CA 1.672 57.903 56.100 0.219 0.000 0.975 417 R CB -0.269 30.163 30.300 0.219 0.000 0.866 417 R HN 0.410 nan 8.270 nan 0.000 0.446 418 D N 0.020 120.505 120.400 0.142 0.000 2.178 418 D HA -0.139 4.501 4.640 0.000 0.000 0.201 418 D C 1.798 178.136 176.300 0.063 0.000 0.980 418 D CA 1.095 55.161 54.000 0.109 0.000 0.842 418 D CB -0.385 40.458 40.800 0.073 0.000 0.948 418 D HN 0.323 nan 8.370 nan 0.000 0.472 419 C N -0.025 119.278 119.300 0.005 0.000 2.450 419 C HA -0.032 4.429 4.460 0.000 0.000 0.279 419 C C 2.493 177.352 174.990 -0.219 0.000 1.335 419 C CA -0.131 58.814 59.018 -0.122 0.000 1.749 419 C CB -1.243 26.367 27.740 -0.217 0.000 1.963 419 C HN 0.191 nan 8.230 nan 0.000 0.501 420 F N 1.794 121.585 119.950 -0.265 0.000 2.128 420 F HA -0.068 4.459 4.527 0.001 0.000 0.295 420 F C 2.290 177.961 175.800 -0.214 0.000 1.100 420 F CA 1.468 59.179 58.000 -0.482 0.000 1.260 420 F CB -0.698 37.527 39.000 -1.291 0.000 1.009 420 F HN 0.151 nan 8.300 nan 0.000 0.476 421 N N 0.400 119.213 118.700 0.188 0.000 2.060 421 N HA -0.215 4.525 4.740 0.000 0.000 0.195 421 N C 1.822 177.445 175.510 0.189 0.000 1.028 421 N CA 1.259 54.508 53.050 0.331 0.000 0.861 421 N CB -0.790 37.860 38.487 0.273 0.000 1.029 421 N HN 0.172 nan 8.380 nan 0.000 0.428 422 L N -0.447 120.843 121.223 0.112 0.000 2.156 422 L HA 0.042 4.382 4.340 0.000 0.000 0.208 422 L C 1.824 178.748 176.870 0.089 0.000 1.095 422 L CA 1.074 55.958 54.840 0.073 0.000 0.770 422 L CB -0.589 41.492 42.059 0.036 0.000 0.914 422 L HN 0.048 nan 8.230 nan 0.000 0.439 423 F N -0.689 119.200 119.950 -0.101 0.000 2.293 423 F HA -0.134 4.393 4.527 0.000 0.000 0.300 423 F C 2.043 177.814 175.800 -0.048 0.000 1.086 423 F CA 1.680 59.600 58.000 -0.133 0.000 1.375 423 F CB -0.236 38.603 39.000 -0.269 0.000 1.045 423 F HN 0.021 nan 8.300 nan 0.000 0.516 424 T N -0.978 113.624 114.554 0.080 0.000 2.990 424 T HA 0.058 4.408 4.350 0.000 0.000 0.250 424 T C 0.627 175.358 174.700 0.051 0.000 1.041 424 T CA -0.343 61.816 62.100 0.097 0.000 1.010 424 T CB 0.046 69.134 68.868 0.366 0.000 1.003 424 T HN -0.073 nan 8.240 nan 0.000 0.499 425 K N 2.378 122.805 120.400 0.045 0.000 2.524 425 K HA -0.008 4.312 4.320 0.000 0.000 0.279 425 K C -0.402 176.189 176.600 -0.015 0.000 0.993 425 K CA 0.260 56.563 56.287 0.027 0.000 1.030 425 K CB 0.368 32.883 32.500 0.025 0.000 0.891 425 K HN 0.159 nan 8.250 nan 0.000 0.488 426 E N 3.208 123.402 120.200 -0.010 0.000 2.328 426 E HA -0.039 4.311 4.350 0.000 0.000 0.265 426 E C -0.914 175.670 176.600 -0.026 0.000 1.057 426 E CA 0.465 56.848 56.400 -0.027 0.000 0.916 426 E CB 0.504 30.192 29.700 -0.020 0.000 0.993 426 E HN 0.345 nan 8.360 nan 0.000 0.446 427 E N 2.778 122.954 120.200 -0.039 0.000 2.202 427 E HA 0.298 4.648 4.350 0.000 0.000 0.272 427 E C -0.731 175.851 176.600 -0.030 0.000 0.951 427 E CA -0.837 55.544 56.400 -0.032 0.000 0.813 427 E CB 1.335 31.013 29.700 -0.037 0.000 1.151 427 E HN 0.299 nan 8.360 nan 0.000 0.398 428 E N 1.980 122.167 120.200 -0.021 0.000 2.257 428 E HA 0.138 4.489 4.350 0.000 0.000 0.278 428 E C -0.763 175.826 176.600 -0.019 0.000 1.049 428 E CA -0.065 56.324 56.400 -0.018 0.000 0.876 428 E CB 0.523 30.216 29.700 -0.012 0.000 1.035 428 E HN 0.287 nan 8.360 nan 0.000 0.419 429 L N 4.742 125.953 121.223 -0.021 0.000 2.262 429 L HA 0.380 4.720 4.340 0.000 0.000 0.288 429 L C 0.233 177.096 176.870 -0.012 0.000 1.035 429 L CA -0.403 54.426 54.840 -0.018 0.000 0.820 429 L CB 0.295 42.341 42.059 -0.022 0.000 1.204 429 L HN 0.593 nan 8.230 nan 0.000 0.424 430 E N 2.081 122.275 120.200 -0.009 0.000 2.429 430 E HA 0.646 4.996 4.350 0.000 0.000 0.276 430 E C -0.132 176.465 176.600 -0.004 0.000 0.953 430 E CA -0.289 56.108 56.400 -0.006 0.000 0.787 430 E CB 2.029 31.726 29.700 -0.005 0.000 1.307 430 E HN 0.543 nan 8.360 nan 0.000 0.458 431 S N 1.621 117.319 115.700 -0.003 0.000 3.938 431 S HA -0.407 4.063 4.470 0.000 0.000 0.624 431 S C 1.264 175.863 174.600 -0.002 0.000 2.186 431 S CA 1.685 59.884 58.200 -0.002 0.000 4.144 431 S CB -1.947 61.252 63.200 -0.002 0.000 0.230 431 S HN 0.943 nan 8.310 nan 0.000 0.755 432 E N 1.925 122.123 120.200 -0.002 0.000 2.331 432 E HA 0.014 4.364 4.350 0.000 0.000 0.199 432 E C 1.398 177.996 176.600 -0.004 0.000 1.008 432 E CA 1.463 57.862 56.400 -0.003 0.000 0.843 432 E CB -0.680 29.018 29.700 -0.002 0.000 0.761 432 E HN 0.568 nan 8.360 nan 0.000 0.507 433 N N 0.240 118.937 118.700 -0.005 0.000 2.280 433 N HA 0.168 4.908 4.740 0.000 0.000 0.192 433 N C -0.371 175.134 175.510 -0.008 0.000 1.109 433 N CA 0.375 53.421 53.050 -0.007 0.000 0.855 433 N CB 0.351 38.832 38.487 -0.009 0.000 0.974 433 N HN 0.208 nan 8.380 nan 0.000 0.482 434 A N 2.946 125.762 122.820 -0.005 0.000 2.492 434 A HA 0.235 4.555 4.320 0.000 0.000 0.254 434 A C -2.067 175.516 177.584 -0.001 0.000 1.091 434 A CA -0.788 51.247 52.037 -0.003 0.000 0.768 434 A CB -0.016 18.984 19.000 -0.001 0.000 1.028 434 A HN 0.075 nan 8.150 nan 0.000 0.498 435 P HA 0.248 nan 4.420 nan 0.000 0.277 435 P C 0.009 177.316 177.300 0.012 0.000 1.240 435 P CA -0.265 62.837 63.100 0.004 0.000 0.798 435 P CB 1.070 32.771 31.700 0.002 0.000 0.979 436 V N 1.878 121.801 119.914 0.015 0.000 2.439 436 V HA 0.132 4.252 4.120 0.000 0.000 0.271 436 V C 0.436 176.551 176.094 0.035 0.000 1.040 436 V CA -0.834 61.478 62.300 0.019 0.000 1.002 436 V CB -0.539 31.292 31.823 0.013 0.000 1.000 436 V HN 0.815 nan 8.190 nan 0.000 0.477 437 C N 5.639 124.967 119.300 0.046 0.000 2.679 437 C HA 0.176 4.637 4.460 0.000 0.000 0.417 437 C C 1.647 176.674 174.990 0.061 0.000 1.302 437 C CA 0.411 59.482 59.018 0.087 0.000 1.973 437 C CB -0.076 27.718 27.740 0.090 0.000 2.715 437 C HN 1.052 nan 8.230 nan 0.000 0.628 438 D N 1.415 121.875 120.400 0.100 0.000 2.234 438 D HA 0.005 4.646 4.640 0.000 0.000 0.205 438 D C 2.323 178.520 176.300 -0.172 0.000 0.962 438 D CA 1.077 55.073 54.000 -0.007 0.000 0.855 438 D CB -0.043 40.808 40.800 0.084 0.000 0.951 438 D HN 0.628 nan 8.370 nan 0.000 0.500 439 R N -0.006 120.311 120.500 -0.304 0.000 2.054 439 R HA -0.035 4.305 4.340 0.000 0.000 0.223 439 R C 2.528 178.747 176.300 -0.136 0.000 1.176 439 R CA 1.501 57.414 56.100 -0.312 0.000 0.934 439 R CB -0.526 29.533 30.300 -0.403 0.000 0.828 439 R HN 0.320 nan 8.270 nan 0.000 0.441 440 C N -0.211 119.043 119.300 -0.077 0.000 2.456 440 C HA 0.273 4.733 4.460 0.000 0.000 0.279 440 C C 0.770 175.744 174.990 -0.026 0.000 1.427 440 C CA -0.385 58.610 59.018 -0.038 0.000 1.778 440 C CB -0.872 26.860 27.740 -0.014 0.000 1.842 440 C HN 0.570 nan 8.230 nan 0.000 0.531 441 R N 0.098 120.584 120.500 -0.023 0.000 3.641 441 R HA -0.196 4.145 4.340 0.000 0.000 0.286 441 R C -0.065 176.233 176.300 -0.004 0.000 1.153 441 R CA 1.092 57.184 56.100 -0.012 0.000 0.775 441 R CB -2.110 28.179 30.300 -0.019 0.000 1.215 441 R HN 0.868 nan 8.270 nan 0.000 0.474 442 Q N 0.171 119.973 119.800 0.002 0.000 2.399 442 Q HA 0.332 4.672 4.340 0.000 0.000 0.276 442 Q C -0.578 175.427 176.000 0.009 0.000 1.098 442 Q CA -0.942 54.863 55.803 0.004 0.000 0.827 442 Q CB 1.473 30.212 28.738 0.002 0.000 1.386 442 Q HN 0.059 nan 8.270 nan 0.000 0.443 443 K N 1.647 122.051 120.400 0.006 0.000 3.006 443 K HA 0.127 4.448 4.320 0.000 0.000 0.262 443 K C -0.124 176.479 176.600 0.005 0.000 1.289 443 K CA -0.009 56.282 56.287 0.006 0.000 1.245 443 K CB 0.265 32.767 32.500 0.004 0.000 1.614 443 K HN 0.435 nan 8.250 nan 0.000 0.322 444 T N 0.063 114.622 114.554 0.008 0.000 2.849 444 T HA 0.243 4.593 4.350 0.000 0.000 0.276 444 T C 0.101 174.804 174.700 0.006 0.000 0.971 444 T CA -0.723 61.381 62.100 0.006 0.000 0.949 444 T CB 0.651 69.523 68.868 0.008 0.000 1.093 444 T HN 0.374 nan 8.240 nan 0.000 0.545 445 R N 1.535 122.037 120.500 0.003 0.000 2.619 445 R HA 0.313 4.654 4.340 0.000 0.000 0.268 445 R C -0.108 176.192 176.300 0.001 0.000 0.990 445 R CA 0.056 56.156 56.100 0.000 0.000 1.092 445 R CB 0.047 30.347 30.300 -0.001 0.000 0.935 445 R HN 0.384 nan 8.270 nan 0.000 0.415 446 S N -0.397 115.300 115.700 -0.005 0.000 2.661 446 S HA 0.490 4.961 4.470 0.000 0.000 0.285 446 S C -0.944 173.643 174.600 -0.022 0.000 1.138 446 S CA -0.678 57.516 58.200 -0.011 0.000 0.855 446 S CB 2.500 65.694 63.200 -0.010 0.000 1.136 446 S HN 0.550 nan 8.310 nan 0.000 0.484 447 T N 1.966 116.501 114.554 -0.032 0.000 2.879 447 T HA 0.494 4.844 4.350 0.000 0.000 0.290 447 T C -1.211 173.453 174.700 -0.060 0.000 0.993 447 T CA -0.506 61.570 62.100 -0.041 0.000 0.975 447 T CB 1.209 70.055 68.868 -0.035 0.000 0.981 447 T HN 0.424 nan 8.240 nan 0.000 0.439 448 K N 2.792 123.152 120.400 -0.067 0.000 2.376 448 K HA 0.611 4.932 4.320 0.000 0.000 0.257 448 K C -1.132 175.407 176.600 -0.101 0.000 0.939 448 K CA -0.790 55.443 56.287 -0.090 0.000 0.809 448 K CB 1.119 33.565 32.500 -0.091 0.000 1.121 448 K HN 0.439 nan 8.250 nan 0.000 0.425 449 K N 4.987 125.315 120.400 -0.119 0.000 2.513 449 K HA 0.312 4.633 4.320 0.000 0.000 0.251 449 K C -1.622 174.883 176.600 -0.158 0.000 0.939 449 K CA -0.772 55.442 56.287 -0.121 0.000 0.793 449 K CB 1.003 33.456 32.500 -0.078 0.000 1.241 449 K HN 0.342 nan 8.250 nan 0.000 0.431 450 L N 3.009 124.106 121.223 -0.210 0.000 2.309 450 L HA 0.537 4.877 4.340 0.000 0.000 0.282 450 L C 0.038 176.832 176.870 -0.126 0.000 1.036 450 L CA -0.066 54.624 54.840 -0.251 0.000 0.806 450 L CB 1.483 43.224 42.059 -0.530 0.000 1.220 450 L HN 0.876 nan 8.230 nan 0.000 0.429 451 T N -0.714 113.810 114.554 -0.050 0.000 2.883 451 T HA 0.676 5.026 4.350 0.000 0.000 0.301 451 T C -0.693 174.050 174.700 0.070 0.000 1.158 451 T CA -0.821 61.315 62.100 0.061 0.000 1.007 451 T CB 1.366 70.279 68.868 0.075 0.000 1.186 451 T HN 0.086 nan 8.240 nan 0.000 0.499 452 V N 2.818 122.785 119.914 0.087 0.000 2.408 452 V HA 0.244 4.364 4.120 0.000 0.000 0.267 452 V C 1.227 177.328 176.094 0.012 0.000 1.047 452 V CA -0.162 62.105 62.300 -0.056 0.000 0.937 452 V CB 0.844 32.369 31.823 -0.496 0.000 0.999 452 V HN 0.992 nan 8.190 nan 0.000 0.472 453 Q N 4.278 124.109 119.800 0.053 0.000 2.204 453 Q HA 0.153 4.494 4.340 0.000 0.000 0.198 453 Q C 0.889 176.868 176.000 -0.034 0.000 0.946 453 Q CA 1.463 57.308 55.803 0.069 0.000 0.859 453 Q CB 0.311 29.133 28.738 0.140 0.000 0.946 453 Q HN 0.676 nan 8.270 nan 0.000 0.474 454 R N -0.598 119.825 120.500 -0.128 0.000 2.574 454 R HA 0.368 4.709 4.340 0.000 0.000 0.288 454 R C -1.413 174.804 176.300 -0.139 0.000 1.004 454 R CA -0.568 55.420 56.100 -0.187 0.000 0.895 454 R CB 1.149 31.122 30.300 -0.544 0.000 1.191 454 R HN 0.002 nan 8.270 nan 0.000 0.444 455 F N 3.988 123.949 119.950 0.018 0.000 2.399 455 F HA 0.433 4.961 4.527 0.000 0.000 0.334 455 F C -1.362 174.498 175.800 0.101 0.000 1.097 455 F CA -1.775 56.322 58.000 0.161 0.000 1.076 455 F CB 0.877 40.022 39.000 0.241 0.000 1.162 455 F HN 0.311 nan 8.300 nan 0.000 0.495 456 P HA 0.341 nan 4.420 nan 0.000 0.280 456 P C 0.099 177.581 177.300 0.304 0.000 1.272 456 P CA -0.566 62.658 63.100 0.206 0.000 0.819 456 P CB 1.340 33.136 31.700 0.161 0.000 1.122 457 R N -0.055 120.546 120.500 0.168 0.000 2.066 457 R HA 0.062 4.403 4.340 0.000 0.000 0.232 457 R C 0.531 176.984 176.300 0.254 0.000 1.131 457 R CA 1.077 57.265 56.100 0.147 0.000 0.955 457 R CB -0.339 29.971 30.300 0.016 0.000 0.851 457 R HN 0.421 nan 8.270 nan 0.000 0.432 458 I N 2.188 122.884 120.570 0.209 0.000 2.330 458 I HA 0.241 4.411 4.170 0.000 0.000 0.289 458 I C -0.069 176.302 176.117 0.424 0.000 1.001 458 I CA -1.013 60.513 61.300 0.376 0.000 1.193 458 I CB 1.391 39.620 38.000 0.381 0.000 1.345 458 I HN 0.041 nan 8.210 nan 0.000 0.461 459 L N 7.166 128.617 121.223 0.379 0.000 2.264 459 L HA 0.455 4.796 4.340 0.000 0.000 0.289 459 L C -0.694 176.263 176.870 0.145 0.000 1.044 459 L CA -0.543 54.403 54.840 0.177 0.000 0.807 459 L CB 1.544 43.451 42.059 -0.253 0.000 1.192 459 L HN 0.249 nan 8.230 nan 0.000 0.425 460 V N 6.729 126.670 119.914 0.044 0.000 2.347 460 V HA 0.372 4.492 4.120 0.000 0.000 0.280 460 V C 0.134 176.106 176.094 -0.203 0.000 1.021 460 V CA -0.453 61.715 62.300 -0.220 0.000 0.847 460 V CB 1.600 33.194 31.823 -0.382 0.000 0.990 460 V HN 0.568 nan 8.190 nan 0.000 0.444 461 L N 4.795 125.890 121.223 -0.214 0.000 2.313 461 L HA 0.541 4.881 4.340 0.000 0.000 0.283 461 L C -0.547 176.173 176.870 -0.250 0.000 1.013 461 L CA -0.716 53.984 54.840 -0.233 0.000 0.816 461 L CB 1.460 43.420 42.059 -0.165 0.000 1.236 461 L HN 0.671 nan 8.230 nan 0.000 0.419 462 H N 4.449 123.275 119.070 -0.407 0.000 2.638 462 H HA 0.404 4.960 4.556 0.000 0.000 0.303 462 H C -0.885 174.201 175.328 -0.403 0.000 1.034 462 H CA -0.524 55.258 56.048 -0.445 0.000 1.225 462 H CB 0.731 30.251 29.762 -0.403 0.000 1.394 462 H HN 0.444 nan 8.280 nan 0.000 0.477 463 L N 5.252 126.148 121.223 -0.545 0.000 2.456 463 L HA 0.089 4.429 4.340 0.000 0.000 0.277 463 L C 0.954 177.457 176.870 -0.612 0.000 1.124 463 L CA 0.120 54.688 54.840 -0.454 0.000 0.880 463 L CB 0.158 42.086 42.059 -0.217 0.000 1.192 463 L HN 0.749 nan 8.230 nan 0.000 0.463 464 N N 4.192 122.573 118.700 -0.532 0.000 3.178 464 N HA 0.025 4.765 4.740 0.000 0.000 0.300 464 N C 0.231 175.520 175.510 -0.370 0.000 1.242 464 N CA -0.380 52.400 53.050 -0.451 0.000 1.192 464 N CB 0.191 38.547 38.487 -0.219 0.000 1.463 464 N HN 0.503 nan 8.380 nan 0.000 0.539 465 R N 1.878 122.030 120.500 -0.580 0.000 5.015 465 R HA 0.025 4.365 4.340 0.000 0.000 0.181 465 R C -0.937 174.841 176.300 -0.869 0.000 2.160 465 R CA 0.610 56.352 56.100 -0.596 0.000 1.752 465 R CB -0.468 29.563 30.300 -0.448 0.000 1.324 465 R HN 0.279 nan 8.270 nan 0.000 0.820 466 F N -1.134 118.786 119.950 -0.050 0.000 2.578 466 F HA 0.318 4.845 4.527 0.001 0.000 0.311 466 F C 0.155 175.928 175.800 -0.045 0.000 1.094 466 F CA -1.132 56.836 58.000 -0.053 0.000 0.923 466 F CB 1.928 40.902 39.000 -0.043 0.000 1.230 466 F HN -0.100 nan 8.300 nan 0.000 0.450 467 S N 0.915 116.703 115.700 0.146 0.000 2.557 467 S HA 0.961 5.431 4.470 0.000 0.000 0.291 467 S C -0.709 173.928 174.600 0.061 0.000 1.116 467 S CA -0.737 57.509 58.200 0.076 0.000 0.992 467 S CB 1.766 64.985 63.200 0.032 0.000 1.028 467 S HN 0.954 nan 8.310 nan 0.000 0.484 468 A N 1.738 124.583 122.820 0.042 0.000 2.284 468 A HA 1.002 5.322 4.320 0.000 0.000 0.317 468 A C 0.204 177.798 177.584 0.016 0.000 1.120 468 A CA -0.842 51.208 52.037 0.022 0.000 0.900 468 A CB 1.434 20.441 19.000 0.012 0.000 1.319 468 A HN 1.389 nan 8.150 nan 0.000 0.494 469 S N -2.545 113.161 115.700 0.010 0.000 2.656 469 S HA 0.376 4.846 4.470 0.000 0.000 0.265 469 S C 0.470 175.074 174.600 0.007 0.000 1.110 469 S CA -0.431 57.775 58.200 0.009 0.000 0.821 469 S CB 0.805 64.011 63.200 0.011 0.000 1.099 469 S HN 0.733 nan 8.310 nan 0.000 0.471 470 R N 1.107 121.611 120.500 0.007 0.000 2.082 470 R HA 0.096 4.436 4.340 0.000 0.000 0.228 470 R C 2.329 178.633 176.300 0.008 0.000 1.140 470 R CA 2.578 58.682 56.100 0.006 0.000 0.920 470 R CB -1.334 28.970 30.300 0.005 0.000 0.828 470 R HN 0.735 nan 8.270 nan 0.000 0.430 471 G N -0.759 108.047 108.800 0.010 0.000 2.553 471 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 471 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 471 G C 0.468 175.379 174.900 0.018 0.000 1.195 471 G CA 1.482 46.590 45.100 0.014 0.000 0.779 471 G HN 0.569 nan 8.290 nan 0.000 0.577 472 S N -1.602 114.110 115.700 0.019 0.000 2.688 472 S HA 0.654 5.125 4.470 0.000 0.000 0.275 472 S C -1.395 173.215 174.600 0.017 0.000 1.175 472 S CA -1.030 57.184 58.200 0.024 0.000 0.818 472 S CB 1.679 64.901 63.200 0.037 0.000 1.157 472 S HN 0.234 nan 8.310 nan 0.000 0.482 473 I N 0.922 121.500 120.570 0.014 0.000 2.474 473 I HA 0.647 4.817 4.170 0.000 0.000 0.294 473 I C -0.092 176.025 176.117 0.001 0.000 1.005 473 I CA -0.438 60.864 61.300 0.003 0.000 1.113 473 I CB 1.738 39.716 38.000 -0.037 0.000 1.289 473 I HN 0.529 nan 8.210 nan 0.000 0.436 474 K N 3.459 123.873 120.400 0.024 0.000 2.435 474 K HA 0.425 4.746 4.320 0.000 0.000 0.251 474 K C -0.829 175.788 176.600 0.028 0.000 0.954 474 K CA -1.112 55.176 56.287 0.002 0.000 0.820 474 K CB 2.752 35.251 32.500 -0.002 0.000 1.292 474 K HN 0.523 nan 8.250 nan 0.000 0.436 475 K N 1.049 121.428 120.400 -0.035 0.000 2.401 475 K HA 0.114 4.434 4.320 0.000 0.000 0.278 475 K C -0.510 176.035 176.600 -0.092 0.000 1.018 475 K CA 0.120 56.350 56.287 -0.096 0.000 0.981 475 K CB 0.538 32.948 32.500 -0.149 0.000 0.933 475 K HN 0.410 nan 8.250 nan 0.000 0.477 476 S N 2.189 117.810 115.700 -0.131 0.000 2.489 476 S HA 0.082 4.552 4.470 0.000 0.000 0.277 476 S C 0.223 174.767 174.600 -0.095 0.000 1.230 476 S CA -0.709 57.434 58.200 -0.094 0.000 1.053 476 S CB 1.377 64.520 63.200 -0.095 0.000 0.955 476 S HN 0.641 nan 8.310 nan 0.000 0.488 477 S N 1.460 117.125 115.700 -0.058 0.000 2.572 477 S HA 0.083 4.553 4.470 0.000 0.000 0.228 477 S C 0.465 175.051 174.600 -0.023 0.000 0.963 477 S CA -0.361 57.816 58.200 -0.040 0.000 0.939 477 S CB -0.008 63.173 63.200 -0.030 0.000 0.804 477 S HN 0.566 nan 8.310 nan 0.000 0.480 478 V N 3.442 123.340 119.914 -0.027 0.000 2.621 478 V HA -0.004 4.116 4.120 0.000 0.000 0.300 478 V C 1.379 177.474 176.094 0.002 0.000 1.031 478 V CA 0.093 62.384 62.300 -0.014 0.000 1.210 478 V CB -0.953 30.859 31.823 -0.019 0.000 0.864 478 V HN 0.512 nan 8.190 nan 0.000 0.477 479 G N 4.914 113.717 108.800 0.006 0.000 2.305 479 G HA2 0.326 4.287 3.960 0.000 0.000 0.243 479 G HA3 0.326 4.287 3.960 0.000 0.000 0.243 479 G C -0.468 174.449 174.900 0.029 0.000 1.288 479 G CA -0.245 44.864 45.100 0.015 0.000 0.901 479 G HN 0.686 nan 8.290 nan 0.000 0.516 480 V N 3.830 123.787 119.914 0.072 0.000 2.483 480 V HA 0.223 4.343 4.120 0.000 0.000 0.297 480 V C -0.550 175.592 176.094 0.081 0.000 1.027 480 V CA -0.982 61.386 62.300 0.114 0.000 0.855 480 V CB 1.852 33.781 31.823 0.175 0.000 0.995 480 V HN 0.828 nan 8.190 nan 0.000 0.424 481 D N 5.626 126.024 120.400 -0.004 0.000 2.347 481 D HA 0.345 4.986 4.640 0.000 0.000 0.235 481 D C -0.858 175.426 176.300 -0.027 0.000 1.149 481 D CA -0.210 53.696 54.000 -0.156 0.000 0.850 481 D CB 0.849 41.597 40.800 -0.087 0.000 1.061 481 D HN 0.317 nan 8.370 nan 0.000 0.487 482 F N 1.684 121.683 119.950 0.082 0.000 2.508 482 F HA 0.697 5.225 4.527 0.001 0.000 0.325 482 F C -2.638 173.265 175.800 0.172 0.000 1.090 482 F CA -2.885 55.204 58.000 0.147 0.000 0.945 482 F CB 0.349 39.471 39.000 0.204 0.000 1.156 482 F HN 0.002 nan 8.300 nan 0.000 0.463 483 P HA 0.226 nan 4.420 nan 0.000 0.275 483 P C 0.121 177.701 177.300 0.467 0.000 1.227 483 P CA -0.366 62.919 63.100 0.308 0.000 0.781 483 P CB 1.310 33.167 31.700 0.262 0.000 0.906 484 L N 1.361 122.775 121.223 0.318 0.000 2.249 484 L HA -0.013 4.327 4.340 0.000 0.000 0.207 484 L C 1.992 179.089 176.870 0.378 0.000 1.090 484 L CA 1.846 56.893 54.840 0.344 0.000 0.802 484 L CB -0.596 41.595 42.059 0.221 0.000 0.947 484 L HN 0.377 nan 8.230 nan 0.000 0.453 485 Q N -1.439 118.540 119.800 0.299 0.000 2.580 485 Q HA 0.205 4.546 4.340 0.000 0.000 0.239 485 Q C 0.739 176.880 176.000 0.236 0.000 0.873 485 Q CA 0.162 56.119 55.803 0.258 0.000 0.951 485 Q CB 0.874 29.725 28.738 0.187 0.000 1.172 485 Q HN 0.183 nan 8.270 nan 0.000 0.616 486 R N 1.540 122.159 120.500 0.198 0.000 2.335 486 R HA 0.310 4.650 4.340 0.000 0.000 0.302 486 R C -1.292 175.102 176.300 0.156 0.000 1.147 486 R CA -0.375 55.819 56.100 0.156 0.000 1.111 486 R CB 0.367 30.726 30.300 0.098 0.000 1.122 486 R HN -0.015 nan 8.270 nan 0.000 0.557 487 L N 2.268 123.598 121.223 0.179 0.000 2.292 487 L HA 0.394 4.734 4.340 0.000 0.000 0.284 487 L C -0.662 176.246 176.870 0.063 0.000 1.065 487 L CA 0.374 55.252 54.840 0.063 0.000 0.806 487 L CB 1.824 43.776 42.059 -0.177 0.000 1.175 487 L HN 0.407 nan 8.230 nan 0.000 0.431 488 S N 6.160 121.873 115.700 0.022 0.000 2.721 488 S HA 0.469 4.940 4.470 0.000 0.000 0.264 488 S C -0.443 174.158 174.600 0.003 0.000 1.161 488 S CA -0.784 57.419 58.200 0.006 0.000 1.113 488 S CB 0.290 63.493 63.200 0.005 0.000 1.079 488 S HN 0.632 nan 8.310 nan 0.000 0.479 489 L N 3.459 124.670 121.223 -0.020 0.000 3.141 489 L HA 0.513 4.853 4.340 0.000 0.000 0.267 489 L C 1.408 178.313 176.870 0.058 0.000 1.281 489 L CA -0.244 54.653 54.840 0.095 0.000 1.037 489 L CB -0.864 41.252 42.059 0.095 0.000 1.407 489 L HN 0.730 nan 8.230 nan 0.000 0.566 490 G N 0.895 109.638 108.800 -0.095 0.000 2.469 490 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 490 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 490 G C 0.890 175.730 174.900 -0.099 0.000 1.136 490 G CA 0.933 45.971 45.100 -0.105 0.000 0.759 490 G HN 0.370 nan 8.290 nan 0.000 0.562 491 D N -0.071 120.162 120.400 -0.278 0.000 2.351 491 D HA -0.018 4.622 4.640 0.000 0.000 0.216 491 D C 1.270 177.186 176.300 -0.639 0.000 0.968 491 D CA 0.552 54.228 54.000 -0.541 0.000 0.899 491 D CB -0.168 40.147 40.800 -0.809 0.000 0.907 491 D HN 0.493 nan 8.370 nan 0.000 0.514 492 F N -0.548 119.461 119.950 0.099 0.000 2.682 492 F HA 0.427 4.954 4.527 0.001 0.000 0.308 492 F C 1.105 177.035 175.800 0.217 0.000 1.093 492 F CA -0.557 57.535 58.000 0.154 0.000 1.244 492 F CB 0.001 39.098 39.000 0.161 0.000 1.052 492 F HN -0.190 nan 8.300 nan 0.000 0.573 493 A N 0.320 123.365 122.820 0.375 0.000 2.274 493 A HA 0.797 5.117 4.320 0.000 0.000 0.297 493 A C 0.376 178.084 177.584 0.206 0.000 1.191 493 A CA 0.060 52.337 52.037 0.400 0.000 0.889 493 A CB 0.361 19.688 19.000 0.544 0.000 1.294 493 A HN 0.185 nan 8.150 nan 0.000 0.506 500 P HA 0.450 nan 4.420 nan 0.000 0.271 500 P C -0.788 176.281 177.300 -0.385 0.000 1.216 500 P CA -0.327 62.463 63.100 -0.517 0.000 0.776 500 P CB 1.010 32.203 31.700 -0.846 0.000 0.881 501 V N 4.045 123.738 119.914 -0.368 0.000 2.444 501 V HA 0.287 4.407 4.120 0.000 0.000 0.294 501 V C -0.562 175.389 176.094 -0.238 0.000 1.022 501 V CA -0.512 61.669 62.300 -0.198 0.000 0.850 501 V CB 0.828 32.591 31.823 -0.100 0.000 0.992 501 V HN 0.439 nan 8.190 nan 0.000 0.426 502 Y N 2.780 123.102 120.300 0.038 0.000 2.496 502 Y HA 0.659 5.209 4.550 0.000 0.000 0.331 502 Y C 0.265 176.335 175.900 0.283 0.000 1.140 502 Y CA -0.521 57.678 58.100 0.164 0.000 1.166 502 Y CB 1.847 40.397 38.460 0.150 0.000 1.249 502 Y HN 0.597 nan 8.280 nan 0.000 0.479 503 Q N 2.174 122.323 119.800 0.582 0.000 2.323 503 Q HA 0.478 4.818 4.340 0.000 0.000 0.271 503 Q C -1.957 174.385 176.000 0.571 0.000 1.048 503 Q CA -1.116 55.002 55.803 0.526 0.000 0.792 503 Q CB 1.858 30.790 28.738 0.323 0.000 1.280 503 Q HN 0.744 nan 8.270 nan 0.000 0.441 504 L N 4.758 126.229 121.223 0.412 0.000 2.410 504 L HA 0.128 4.468 4.340 0.000 0.000 0.273 504 L C -0.426 176.616 176.870 0.286 0.000 1.152 504 L CA 0.573 55.419 54.840 0.009 0.000 0.855 504 L CB 0.408 42.478 42.059 0.019 0.000 1.129 504 L HN 0.837 nan 8.230 nan 0.000 0.463 505 Y N 3.051 123.398 120.300 0.079 0.000 2.432 505 Y HA 0.826 5.376 4.550 0.000 0.000 0.252 505 Y C -0.001 175.850 175.900 -0.082 0.000 1.097 505 Y CA -0.166 57.898 58.100 -0.060 0.000 1.250 505 Y CB -0.164 38.266 38.460 -0.051 0.000 1.245 505 Y HN 0.578 nan 8.280 nan 0.000 0.522 506 A N 0.564 123.155 122.820 -0.381 0.000 2.594 506 A HA 0.688 5.008 4.320 0.000 0.000 0.296 506 A C -2.272 175.280 177.584 -0.054 0.000 1.056 506 A CA -0.628 51.277 52.037 -0.219 0.000 0.693 506 A CB 0.838 19.461 19.000 -0.628 0.000 1.278 506 A HN 0.213 nan 8.150 nan 0.000 0.408 507 L N 0.215 121.494 121.223 0.093 0.000 2.371 507 L HA 0.666 5.006 4.340 0.000 0.000 0.262 507 L C -0.640 176.338 176.870 0.179 0.000 1.006 507 L CA -0.338 54.581 54.840 0.132 0.000 0.818 507 L CB 2.282 44.403 42.059 0.104 0.000 1.354 507 L HN 0.777 nan 8.230 nan 0.000 0.415 508 C N 1.586 121.037 119.300 0.251 0.000 2.295 508 C HA 0.537 4.998 4.460 0.000 0.000 0.331 508 C C -0.070 175.140 174.990 0.366 0.000 1.280 508 C CA -0.648 58.555 59.018 0.308 0.000 1.746 508 C CB 0.387 28.329 27.740 0.338 0.000 2.328 508 C HN 0.619 nan 8.230 nan 0.000 0.521 509 N N 1.621 120.554 118.700 0.387 0.000 2.314 509 N HA 0.376 5.116 4.740 0.000 0.000 0.304 509 N C -1.313 174.394 175.510 0.329 0.000 1.073 509 N CA -0.305 52.938 53.050 0.321 0.000 0.822 509 N CB 1.482 40.100 38.487 0.219 0.000 1.280 509 N HN 0.814 nan 8.380 nan 0.000 0.489 510 H N 0.650 119.724 119.070 0.008 0.000 2.589 510 H HA 0.340 4.897 4.556 0.000 0.000 0.351 510 H C -1.413 173.792 175.328 -0.206 0.000 1.074 510 H CA -0.260 55.581 56.048 -0.346 0.000 1.203 510 H CB 1.460 30.845 29.762 -0.628 0.000 1.558 510 H HN 0.345 nan 8.280 nan 0.000 0.522 511 S N 3.293 118.672 115.700 -0.536 0.000 2.596 511 S HA 0.692 5.163 4.470 0.000 0.000 0.318 511 S C -0.046 174.284 174.600 -0.449 0.000 1.097 511 S CA 0.392 58.406 58.200 -0.310 0.000 1.080 511 S CB 0.669 63.789 63.200 -0.133 0.000 0.991 511 S HN 1.115 nan 8.310 nan 0.000 0.471 512 G N 2.979 111.628 108.800 -0.252 0.000 2.366 512 G HA2 0.290 4.250 3.960 0.000 0.000 0.190 512 G HA3 0.290 4.250 3.960 0.000 0.000 0.190 512 G C -0.543 174.249 174.900 -0.180 0.000 1.299 512 G CA 0.058 45.048 45.100 -0.183 0.000 1.056 512 G HN 1.463 nan 8.290 nan 0.000 0.468 513 S N -1.837 113.644 115.700 -0.365 0.000 2.900 513 S HA 0.664 5.134 4.470 0.000 0.000 0.320 513 S C 1.372 175.797 174.600 -0.292 0.000 1.130 513 S CA 0.564 58.562 58.200 -0.337 0.000 0.863 513 S CB 1.081 64.007 63.200 -0.457 0.000 1.295 513 S HN 1.561 nan 8.310 nan 0.000 0.596 514 V N 0.618 120.337 119.914 -0.325 0.000 2.490 514 V HA -0.117 4.003 4.120 0.000 0.000 0.250 514 V C 1.967 177.884 176.094 -0.296 0.000 1.061 514 V CA 2.156 64.268 62.300 -0.312 0.000 1.064 514 V CB -1.687 29.893 31.823 -0.406 0.000 0.670 514 V HN 0.913 nan 8.190 nan 0.000 0.461 515 H N -1.056 117.958 119.070 -0.094 0.000 2.595 515 H HA 0.326 4.882 4.556 0.001 0.000 0.265 515 H C 0.176 175.588 175.328 0.139 0.000 0.953 515 H CA 0.524 56.590 56.048 0.029 0.000 1.197 515 H CB 0.362 30.188 29.762 0.107 0.000 1.438 515 H HN 0.678 nan 8.280 nan 0.000 0.531 516 Y N -2.157 118.256 120.300 0.189 0.000 2.592 516 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 516 Y C -0.052 175.908 175.900 0.100 0.000 1.136 516 Y CA -0.965 57.224 58.100 0.148 0.000 1.042 516 Y CB 0.922 39.449 38.460 0.112 0.000 1.325 516 Y HN 0.071 nan 8.280 nan 0.000 0.457 517 G N 0.833 109.765 108.800 0.221 0.000 2.404 517 G HA2 0.357 4.317 3.960 0.000 0.000 0.253 517 G HA3 0.357 4.317 3.960 0.000 0.000 0.253 517 G C -2.435 172.406 174.900 -0.099 0.000 1.253 517 G CA -0.604 44.443 45.100 -0.088 0.000 0.917 517 G HN 1.123 nan 8.290 nan 0.000 0.480 518 H N -1.205 117.607 119.070 -0.430 0.000 2.771 518 H HA 0.725 5.281 4.556 0.000 0.000 0.361 518 H C -1.719 173.441 175.328 -0.280 0.000 1.108 518 H CA -0.561 55.367 56.048 -0.201 0.000 1.201 518 H CB 1.588 31.305 29.762 -0.074 0.000 1.681 518 H HN 0.473 nan 8.280 nan 0.000 0.534 519 Y N 2.202 122.273 120.300 -0.381 0.000 2.361 519 Y HA 0.438 4.989 4.550 0.000 0.000 0.332 519 Y C 0.622 176.430 175.900 -0.153 0.000 1.101 519 Y CA -0.109 57.919 58.100 -0.121 0.000 1.137 519 Y CB 1.992 40.458 38.460 0.011 0.000 1.207 519 Y HN 0.748 nan 8.280 nan 0.000 0.463 520 T N -0.447 114.257 114.554 0.249 0.000 2.864 520 T HA 0.952 5.302 4.350 0.000 0.000 0.289 520 T C -0.962 173.888 174.700 0.249 0.000 1.082 520 T CA -0.976 61.264 62.100 0.234 0.000 1.009 520 T CB 1.805 70.823 68.868 0.249 0.000 1.234 520 T HN 0.779 nan 8.240 nan 0.000 0.526 521 A N 0.893 123.862 122.820 0.249 0.000 2.401 521 A HA 0.823 5.143 4.320 0.000 0.000 0.310 521 A C -1.182 176.599 177.584 0.330 0.000 1.075 521 A CA -0.987 51.193 52.037 0.239 0.000 0.746 521 A CB 1.154 20.235 19.000 0.136 0.000 1.277 521 A HN 0.870 nan 8.150 nan 0.000 0.425 522 L N 1.137 122.553 121.223 0.321 0.000 2.349 522 L HA 0.531 4.871 4.340 0.000 0.000 0.278 522 L C -1.051 176.136 176.870 0.530 0.000 0.996 522 L CA -0.400 54.695 54.840 0.426 0.000 0.825 522 L CB 1.794 44.050 42.059 0.328 0.000 1.243 522 L HN 0.733 nan 8.230 nan 0.000 0.412 523 C N 2.016 121.651 119.300 0.558 0.000 2.498 523 C HA 0.539 4.999 4.460 0.000 0.000 0.316 523 C C 0.225 175.135 174.990 -0.132 0.000 1.209 523 C CA -1.005 58.158 59.018 0.242 0.000 1.518 523 C CB 1.816 29.683 27.740 0.210 0.000 2.147 523 C HN 0.817 nan 8.230 nan 0.000 0.483 524 R N 1.390 121.383 120.500 -0.844 0.000 2.390 524 R HA 0.602 4.942 4.340 0.000 0.000 0.291 524 R C 0.020 176.122 176.300 -0.330 0.000 1.070 524 R CA 0.084 55.561 56.100 -1.038 0.000 1.014 524 R CB 0.195 29.678 30.300 -1.361 0.000 1.007 524 R HN 1.036 nan 8.270 nan 0.000 0.466 525 C N 1.590 120.767 119.300 -0.206 0.000 3.157 525 C HA 0.415 4.875 4.460 0.000 0.000 0.368 525 C C 1.503 176.451 174.990 -0.071 0.000 1.623 525 C CA -0.831 58.152 59.018 -0.059 0.000 1.530 525 C CB 1.540 29.311 27.740 0.052 0.000 2.152 525 C HN 0.890 nan 8.230 nan 0.000 0.456 526 Q N 0.498 120.287 119.800 -0.019 0.000 2.135 526 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 526 Q C 1.436 177.429 176.000 -0.011 0.000 0.981 526 Q CA 2.287 58.083 55.803 -0.012 0.000 0.856 526 Q CB -0.391 28.350 28.738 0.005 0.000 0.902 526 Q HN 0.979 nan 8.270 nan 0.000 0.425 527 T N -2.155 112.396 114.554 -0.005 0.000 3.260 527 T HA 0.519 4.869 4.350 0.000 0.000 0.254 527 T C 0.570 175.256 174.700 -0.023 0.000 0.951 527 T CA 0.013 62.112 62.100 -0.002 0.000 0.918 527 T CB 0.449 69.321 68.868 0.008 0.000 1.098 527 T HN 0.460 nan 8.240 nan 0.000 0.563 528 G N 0.744 109.522 108.800 -0.038 0.000 2.512 528 G HA2 -0.052 3.908 3.960 0.000 0.000 0.210 528 G HA3 -0.052 3.908 3.960 0.000 0.000 0.210 528 G C -1.165 173.654 174.900 -0.135 0.000 1.295 528 G CA -0.826 44.266 45.100 -0.014 0.000 0.934 528 G HN 0.427 nan 8.290 nan 0.000 0.554 529 W N 0.075 121.266 121.300 -0.182 0.000 2.578 529 W HA 0.797 5.457 4.660 0.000 0.000 0.353 529 W C 0.357 176.635 176.519 -0.401 0.000 1.088 529 W CA -0.196 57.065 57.345 -0.139 0.000 1.235 529 W CB 1.445 30.879 29.460 -0.043 0.000 1.362 529 W HN 0.752 nan 8.180 nan 0.000 0.592 530 H N -0.740 118.471 119.070 0.234 0.000 2.851 530 H HA 0.542 5.098 4.556 0.000 0.000 0.372 530 H C -0.837 174.467 175.328 -0.039 0.000 1.158 530 H CA -0.971 55.065 56.048 -0.019 0.000 1.159 530 H CB 1.467 31.066 29.762 -0.271 0.000 1.757 530 H HN 0.041 nan 8.280 nan 0.000 0.546 531 V N 2.422 122.333 119.914 -0.006 0.000 2.509 531 V HA 0.178 4.299 4.120 0.000 0.000 0.284 531 V C -0.776 175.187 176.094 -0.220 0.000 1.047 531 V CA -0.486 61.816 62.300 0.004 0.000 0.952 531 V CB 0.256 32.109 31.823 0.049 0.000 0.988 531 V HN 0.633 nan 8.190 nan 0.000 0.469 532 Y N 2.808 123.191 120.300 0.138 0.000 2.328 532 Y HA 0.477 5.027 4.550 0.000 0.000 0.333 532 Y C 0.252 176.221 175.900 0.115 0.000 0.958 532 Y CA -0.716 57.446 58.100 0.103 0.000 1.167 532 Y CB 1.407 39.911 38.460 0.074 0.000 1.151 532 Y HN 0.665 nan 8.280 nan 0.000 0.470 533 N N 3.807 122.635 118.700 0.215 0.000 2.746 533 N HA 0.239 4.980 4.740 0.000 0.000 0.250 533 N C -0.490 175.145 175.510 0.208 0.000 1.146 533 N CA -0.131 53.058 53.050 0.233 0.000 0.828 533 N CB 0.274 38.868 38.487 0.179 0.000 1.158 533 N HN 0.682 nan 8.380 nan 0.000 0.519 534 D N -0.020 120.501 120.400 0.201 0.000 3.927 534 D HA -0.306 4.334 4.640 0.000 0.000 0.142 534 D C 0.774 177.144 176.300 0.117 0.000 0.830 534 D CA 2.421 56.504 54.000 0.138 0.000 1.091 534 D CB -1.229 39.664 40.800 0.156 0.000 0.495 534 D HN 0.542 nan 8.370 nan 0.000 0.489 535 S N 0.721 116.476 115.700 0.092 0.000 2.603 535 S HA -0.020 4.451 4.470 0.000 0.000 0.229 535 S C 0.780 175.423 174.600 0.072 0.000 0.972 535 S CA 0.910 59.154 58.200 0.073 0.000 0.935 535 S CB 0.159 63.391 63.200 0.053 0.000 0.769 535 S HN 0.459 nan 8.310 nan 0.000 0.536 536 R N 0.477 121.026 120.500 0.082 0.000 2.494 536 R HA 0.653 4.993 4.340 0.000 0.000 0.305 536 R C -1.828 174.493 176.300 0.035 0.000 0.959 536 R CA -0.515 55.616 56.100 0.052 0.000 0.864 536 R CB 1.728 32.056 30.300 0.046 0.000 1.159 536 R HN 0.182 nan 8.270 nan 0.000 0.446 537 V N 2.958 122.865 119.914 -0.012 0.000 2.735 537 V HA 0.636 4.756 4.120 0.000 0.000 0.310 537 V C -0.835 175.210 176.094 -0.081 0.000 1.061 537 V CA -0.564 61.660 62.300 -0.126 0.000 0.913 537 V CB 1.930 33.654 31.823 -0.165 0.000 1.005 537 V HN 0.953 nan 8.190 nan 0.000 0.428 538 S N 4.662 120.314 115.700 -0.081 0.000 2.543 538 S HA 0.705 5.175 4.470 0.000 0.000 0.274 538 S C -3.329 171.317 174.600 0.076 0.000 1.149 538 S CA -1.233 56.978 58.200 0.020 0.000 0.866 538 S CB 2.501 65.705 63.200 0.007 0.000 1.111 538 S HN 0.419 nan 8.310 nan 0.000 0.457 539 P HA 0.468 nan 4.420 nan 0.000 0.270 539 P C -1.090 176.190 177.300 -0.034 0.000 1.223 539 P CA -0.435 62.636 63.100 -0.049 0.000 0.785 539 P CB 0.619 32.288 31.700 -0.050 0.000 0.923 540 V N 0.612 120.499 119.914 -0.046 0.000 2.903 540 V HA 0.247 4.367 4.120 0.000 0.000 0.289 540 V C -0.223 175.859 176.094 -0.021 0.000 1.355 540 V CA -0.452 61.838 62.300 -0.017 0.000 0.953 540 V CB 2.132 33.961 31.823 0.010 0.000 1.102 540 V HN 0.764 nan 8.190 nan 0.000 0.435 541 S N 3.756 119.429 115.700 -0.045 0.000 2.624 541 S HA 0.233 4.703 4.470 0.000 0.000 0.263 541 S C 1.005 175.519 174.600 -0.145 0.000 1.287 541 S CA 0.418 58.586 58.200 -0.054 0.000 0.990 541 S CB 1.112 64.285 63.200 -0.046 0.000 0.950 541 S HN 0.960 nan 8.310 nan 0.000 0.561 542 E N 0.700 120.817 120.200 -0.138 0.000 2.515 542 E HA -0.173 4.178 4.350 0.000 0.000 0.201 542 E C 0.572 177.036 176.600 -0.227 0.000 1.071 542 E CA 0.634 56.878 56.400 -0.260 0.000 0.880 542 E CB -0.357 29.299 29.700 -0.074 0.000 0.828 542 E HN 0.689 nan 8.360 nan 0.000 0.540 543 N N -0.013 118.588 118.700 -0.163 0.000 2.510 543 N HA 0.009 4.750 4.740 0.000 0.000 0.186 543 N C 1.497 176.924 175.510 -0.138 0.000 1.051 543 N CA 0.228 53.198 53.050 -0.134 0.000 0.877 543 N CB 0.240 38.675 38.487 -0.086 0.000 1.183 543 N HN 0.248 nan 8.380 nan 0.000 0.443 544 Q N 0.660 120.385 119.800 -0.125 0.000 2.224 544 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 544 Q C 2.145 178.072 176.000 -0.123 0.000 0.970 544 Q CA 1.021 56.766 55.803 -0.097 0.000 0.865 544 Q CB 0.032 28.733 28.738 -0.063 0.000 0.922 544 Q HN 0.212 nan 8.270 nan 0.000 0.445 545 V N -0.025 119.750 119.914 -0.232 0.000 2.323 545 V HA -0.101 4.020 4.120 0.000 0.000 0.244 545 V C 2.058 178.041 176.094 -0.185 0.000 1.041 545 V CA 1.884 64.014 62.300 -0.284 0.000 1.025 545 V CB -0.667 30.726 31.823 -0.717 0.000 0.656 545 V HN 0.291 nan 8.190 nan 0.000 0.451 546 A N 0.769 123.431 122.820 -0.263 0.000 2.070 546 A HA -0.096 4.224 4.320 0.000 0.000 0.220 546 A C 2.309 179.666 177.584 -0.379 0.000 1.159 546 A CA 2.119 53.959 52.037 -0.328 0.000 0.656 546 A CB -0.782 18.057 19.000 -0.268 0.000 0.800 546 A HN 1.099 nan 8.150 nan 0.000 0.453 547 S N -0.974 114.602 115.700 -0.206 0.000 2.557 547 S HA 0.265 4.735 4.470 0.000 0.000 0.223 547 S C 0.508 175.082 174.600 -0.044 0.000 0.969 547 S CA 0.037 58.150 58.200 -0.145 0.000 0.927 547 S CB -0.183 62.954 63.200 -0.106 0.000 0.806 547 S HN 0.231 nan 8.310 nan 0.000 0.489 548 S N 2.215 117.933 115.700 0.029 0.000 2.573 548 S HA 0.116 4.587 4.470 0.000 0.000 0.277 548 S C 1.136 175.861 174.600 0.209 0.000 1.346 548 S CA -0.377 57.898 58.200 0.126 0.000 1.034 548 S CB 1.056 64.362 63.200 0.175 0.000 0.879 548 S HN 0.609 nan 8.310 nan 0.000 0.528 549 E N 1.744 122.042 120.200 0.162 0.000 2.028 549 E HA 0.037 4.387 4.350 0.000 0.000 0.191 549 E C 0.799 177.539 176.600 0.234 0.000 0.988 549 E CA 0.688 57.188 56.400 0.166 0.000 0.799 549 E CB -0.270 29.485 29.700 0.093 0.000 0.755 549 E HN 0.970 nan 8.360 nan 0.000 0.447 550 G N -0.352 108.568 108.800 0.200 0.000 2.854 550 G HA2 -0.289 3.672 3.960 0.000 0.000 0.686 550 G HA3 -0.289 3.672 3.960 0.000 0.000 0.686 550 G C -0.502 174.497 174.900 0.164 0.000 1.202 550 G CA 0.157 45.336 45.100 0.131 0.000 0.878 550 G HN 0.349 nan 8.290 nan 0.000 0.583 551 Y N 1.604 121.920 120.300 0.027 0.000 2.921 551 Y HA 0.504 5.054 4.550 0.000 0.000 0.246 551 Y C 1.119 177.042 175.900 0.037 0.000 1.030 551 Y CA 0.864 58.988 58.100 0.040 0.000 1.338 551 Y CB 0.442 39.009 38.460 0.178 0.000 1.493 551 Y HN 0.777 nan 8.280 nan 0.000 0.452 552 V N 3.909 123.840 119.914 0.029 0.000 2.357 552 V HA 0.355 4.476 4.120 0.000 0.000 0.284 552 V C -0.593 175.462 176.094 -0.065 0.000 1.018 552 V CA -0.798 61.428 62.300 -0.122 0.000 0.841 552 V CB 1.196 32.970 31.823 -0.081 0.000 0.991 552 V HN 0.089 nan 8.190 nan 0.000 0.437 553 L N 5.017 126.129 121.223 -0.184 0.000 2.309 553 L HA 0.599 4.939 4.340 0.000 0.000 0.282 553 L C -0.961 175.823 176.870 -0.142 0.000 1.036 553 L CA -0.305 54.441 54.840 -0.156 0.000 0.806 553 L CB 1.313 43.264 42.059 -0.179 0.000 1.220 553 L HN 0.442 nan 8.230 nan 0.000 0.429 554 F N 2.175 121.935 119.950 -0.316 0.000 2.347 554 F HA 0.420 4.947 4.527 0.000 0.000 0.366 554 F C -0.237 175.364 175.800 -0.331 0.000 1.107 554 F CA -0.540 57.287 58.000 -0.289 0.000 1.058 554 F CB 0.619 39.303 39.000 -0.526 0.000 1.236 554 F HN 0.206 nan 8.300 nan 0.000 0.456 555 Y N 1.783 122.237 120.300 0.257 0.000 2.361 555 Y HA 0.449 4.999 4.550 0.000 0.000 0.332 555 Y C -0.010 176.271 175.900 0.634 0.000 1.101 555 Y CA -0.832 57.504 58.100 0.392 0.000 1.137 555 Y CB 1.603 40.153 38.460 0.151 0.000 1.207 555 Y HN 0.496 nan 8.280 nan 0.000 0.463 556 Q N 2.512 122.803 119.800 0.818 0.000 2.333 556 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 556 Q C -1.317 174.924 176.000 0.401 0.000 1.012 556 Q CA -0.880 55.254 55.803 0.551 0.000 0.824 556 Q CB 1.863 30.722 28.738 0.202 0.000 1.290 556 Q HN 0.669 nan 8.270 nan 0.000 0.449 557 L N 3.355 124.665 121.223 0.146 0.000 2.628 557 L HA -0.007 4.333 4.340 0.000 0.000 0.274 557 L C -0.017 176.771 176.870 -0.136 0.000 1.209 557 L CA 0.148 54.806 54.840 -0.304 0.000 0.930 557 L CB 0.352 42.255 42.059 -0.261 0.000 1.183 557 L HN 0.742 nan 8.230 nan 0.000 0.492 558 M N 0.000 119.505 119.600 -0.158 0.000 2.572 558 M HA 0.000 4.480 4.480 0.000 0.000 0.227 558 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 558 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411