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 1rj7_1_G DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAPA 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 176.001 176.000 0.002 0.000 1.003 247 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 247 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 248 P HA 0.476 nan 4.420 nan 0.000 0.258 248 P C -0.521 176.816 177.300 0.060 0.000 1.172 248 P CA 1.090 64.203 63.100 0.021 0.000 0.762 248 P CB 0.966 32.681 31.700 0.024 0.000 0.764 249 A N 3.070 125.946 122.820 0.093 0.000 2.305 249 A HA 0.663 4.983 4.320 0.000 0.000 0.322 249 A C -0.115 177.680 177.584 0.352 0.000 1.187 249 A CA -0.472 51.673 52.037 0.179 0.000 0.825 249 A CB 1.033 20.108 19.000 0.125 0.000 1.164 249 A HN 0.470 nan 8.150 nan 0.000 0.498 250 V N 0.019 120.120 119.914 0.313 0.000 3.040 250 V HA 0.917 5.037 4.120 0.000 0.000 0.312 250 V C -0.757 175.313 176.094 -0.040 0.000 1.115 250 V CA -0.784 61.630 62.300 0.190 0.000 0.998 250 V CB 1.265 33.161 31.823 0.122 0.000 1.042 250 V HN 1.407 nan 8.190 nan 0.000 0.433 251 V N 2.107 121.794 119.914 -0.379 0.000 2.733 251 V HA 0.737 4.857 4.120 0.000 0.000 0.306 251 V C -1.587 174.323 176.094 -0.307 0.000 1.084 251 V CA -0.174 61.835 62.300 -0.485 0.000 0.905 251 V CB 1.948 33.147 31.823 -1.041 0.000 1.010 251 V HN 1.346 nan 8.190 nan 0.000 0.424 252 H N 5.712 124.626 119.070 -0.260 0.000 2.744 252 H HA 0.713 5.269 4.556 0.000 0.000 0.339 252 H C -1.454 173.775 175.328 -0.166 0.000 1.004 252 H CA -0.416 55.523 56.048 -0.181 0.000 1.257 252 H CB 1.505 31.246 29.762 -0.035 0.000 1.552 252 H HN 0.693 nan 8.280 nan 0.000 0.522 253 L N 4.549 125.411 121.223 -0.601 0.000 2.334 253 L HA 0.517 4.857 4.340 0.000 0.000 0.276 253 L C -0.390 176.336 176.870 -0.239 0.000 1.014 253 L CA -0.775 53.829 54.840 -0.394 0.000 0.815 253 L CB 2.040 43.725 42.059 -0.624 0.000 1.268 253 L HN 0.574 nan 8.230 nan 0.000 0.428 254 Q N 0.651 120.542 119.800 0.152 0.000 2.413 254 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 254 Q C -0.134 176.141 176.000 0.457 0.000 1.099 254 Q CA -0.880 55.120 55.803 0.328 0.000 0.814 254 Q CB 2.616 31.479 28.738 0.209 0.000 1.379 254 Q HN 0.803 nan 8.270 nan 0.000 0.436 255 G N 0.952 109.971 108.800 0.365 0.000 2.491 255 G HA2 0.073 4.033 3.960 0.000 0.000 0.238 255 G HA3 0.073 4.033 3.960 0.000 0.000 0.238 255 G C -0.596 174.331 174.900 0.044 0.000 1.277 255 G CA -0.140 45.017 45.100 0.095 0.000 0.851 255 G HN 0.443 nan 8.290 nan 0.000 0.573 256 Q N 0.570 120.356 119.800 -0.023 0.000 2.340 256 Q HA 0.415 4.755 4.340 0.000 0.000 0.259 256 Q C 0.773 176.748 176.000 -0.041 0.000 0.964 256 Q CA -0.549 55.241 55.803 -0.021 0.000 0.900 256 Q CB 1.679 30.407 28.738 -0.018 0.000 1.228 256 Q HN 0.749 nan 8.270 nan 0.000 0.449 257 G N 2.534 111.313 108.800 -0.035 0.000 2.337 257 G HA2 0.035 3.995 3.960 0.000 0.000 0.265 257 G HA3 0.035 3.995 3.960 0.000 0.000 0.265 257 G C -0.290 174.588 174.900 -0.036 0.000 0.745 257 G CA 0.499 45.578 45.100 -0.034 0.000 1.005 257 G HN 0.604 nan 8.290 nan 0.000 0.323 258 S N 0.576 116.255 115.700 -0.034 0.000 2.602 258 S HA 0.589 5.059 4.470 0.000 0.000 0.301 258 S C -0.378 174.219 174.600 -0.006 0.000 1.091 258 S CA -0.347 57.836 58.200 -0.029 0.000 0.895 258 S CB 0.789 63.962 63.200 -0.046 0.000 1.090 258 S HN 1.955 nan 8.310 nan 0.000 0.449 259 A N 3.237 126.065 122.820 0.014 0.000 2.401 259 A HA 0.765 5.085 4.320 0.000 0.000 0.259 259 A C -0.108 177.519 177.584 0.072 0.000 1.103 259 A CA -0.407 51.685 52.037 0.091 0.000 0.789 259 A CB -0.043 19.017 19.000 0.099 0.000 1.035 259 A HN 0.912 nan 8.150 nan 0.000 0.491 260 I N 2.296 122.922 120.570 0.094 0.000 2.534 260 I HA 0.195 4.366 4.170 0.000 0.000 0.288 260 I C -0.916 175.184 176.117 -0.029 0.000 1.077 260 I CA -0.704 60.598 61.300 0.003 0.000 1.051 260 I CB 2.142 40.113 38.000 -0.049 0.000 1.234 260 I HN 0.614 nan 8.210 nan 0.000 0.425 261 Q N 5.772 125.539 119.800 -0.055 0.000 2.331 261 Q HA 0.238 4.579 4.340 0.000 0.000 0.257 261 Q C 0.903 176.845 176.000 -0.096 0.000 0.957 261 Q CA -0.336 55.411 55.803 -0.094 0.000 0.923 261 Q CB 2.154 30.837 28.738 -0.091 0.000 1.212 261 Q HN 0.517 nan 8.270 nan 0.000 0.443 262 V N 3.184 123.028 119.914 -0.117 0.000 2.287 262 V HA -0.316 3.804 4.120 0.000 0.000 0.248 262 V C 2.071 178.101 176.094 -0.107 0.000 1.053 262 V CA 1.942 64.174 62.300 -0.112 0.000 1.027 262 V CB -0.255 31.492 31.823 -0.125 0.000 0.646 262 V HN 0.734 nan 8.190 nan 0.000 0.447 263 K N 0.088 120.401 120.400 -0.145 0.000 2.026 263 K HA -0.155 4.165 4.320 0.000 0.000 0.208 263 K C 1.927 178.498 176.600 -0.049 0.000 1.048 263 K CA 1.711 57.919 56.287 -0.131 0.000 0.929 263 K CB -0.282 32.104 32.500 -0.189 0.000 0.713 263 K HN 0.469 nan 8.250 nan 0.000 0.439 264 N N 0.675 119.342 118.700 -0.055 0.000 2.368 264 N HA -0.067 4.673 4.740 0.000 0.000 0.176 264 N C 0.778 176.268 175.510 -0.033 0.000 1.021 264 N CA 0.997 54.026 53.050 -0.035 0.000 0.888 264 N CB 0.103 38.566 38.487 -0.039 0.000 0.995 264 N HN 0.145 nan 8.380 nan 0.000 0.437 265 D N -0.050 120.323 120.400 -0.045 0.000 2.379 265 D HA 0.216 4.857 4.640 0.000 0.000 0.208 265 D C 0.340 176.609 176.300 -0.051 0.000 1.065 265 D CA 0.171 54.143 54.000 -0.047 0.000 0.848 265 D CB 0.951 41.719 40.800 -0.054 0.000 0.949 265 D HN 0.154 nan 8.370 nan 0.000 0.509 266 L N 0.057 121.253 121.223 -0.046 0.000 2.301 266 L HA 0.434 4.774 4.340 0.000 0.000 0.264 266 L C -0.058 176.801 176.870 -0.018 0.000 1.016 266 L CA -0.966 53.848 54.840 -0.043 0.000 0.821 266 L CB 2.070 44.095 42.059 -0.056 0.000 1.346 266 L HN -0.250 nan 8.230 nan 0.000 0.429 267 S N -0.657 115.035 115.700 -0.014 0.000 2.438 267 S HA 0.549 5.020 4.470 0.000 0.000 0.316 267 S C 0.701 175.304 174.600 0.006 0.000 1.084 267 S CA -0.091 58.109 58.200 0.000 0.000 1.107 267 S CB 1.214 64.412 63.200 -0.003 0.000 0.981 267 S HN 1.083 nan 8.310 nan 0.000 0.466 268 G N 1.954 110.767 108.800 0.022 0.000 2.203 268 G HA2 0.046 4.006 3.960 0.000 0.000 0.263 268 G HA3 0.046 4.006 3.960 0.000 0.000 0.263 268 G C 1.124 176.043 174.900 0.032 0.000 1.012 268 G CA 0.409 45.525 45.100 0.027 0.000 0.749 268 G HN 2.382 nan 8.290 nan 0.000 0.512 269 G N -2.972 105.844 108.800 0.027 0.000 2.184 269 G HA2 -0.069 3.891 3.960 0.000 0.000 0.264 269 G HA3 -0.069 3.891 3.960 0.000 0.000 0.264 269 G C 0.462 175.349 174.900 -0.023 0.000 0.975 269 G CA 0.601 45.705 45.100 0.006 0.000 0.642 269 G HN 1.692 nan 8.290 nan 0.000 0.536 270 V N 2.734 122.636 119.914 -0.021 0.000 2.432 270 V HA 0.421 4.542 4.120 0.000 0.000 0.271 270 V C 1.263 177.320 176.094 -0.063 0.000 1.046 270 V CA -0.576 61.710 62.300 -0.023 0.000 0.945 270 V CB 1.308 33.136 31.823 0.009 0.000 0.992 270 V HN 0.339 nan 8.190 nan 0.000 0.471 271 L N 5.713 126.877 121.223 -0.098 0.000 2.455 271 L HA 0.259 4.599 4.340 0.000 0.000 0.272 271 L C 0.989 177.727 176.870 -0.220 0.000 1.174 271 L CA -0.021 54.670 54.840 -0.248 0.000 0.869 271 L CB 0.232 42.070 42.059 -0.367 0.000 1.130 271 L HN 0.916 nan 8.230 nan 0.000 0.474 272 N N -0.010 118.479 118.700 -0.352 0.000 2.067 272 N HA -0.048 4.692 4.740 0.000 0.000 0.227 272 N C 0.062 175.405 175.510 -0.279 0.000 1.348 272 N CA -0.272 52.662 53.050 -0.192 0.000 0.879 272 N CB 0.110 38.574 38.487 -0.037 0.000 1.109 272 N HN 0.465 nan 8.380 nan 0.000 0.501 273 D N 0.935 121.045 120.400 -0.483 0.000 2.713 273 D HA 0.156 4.796 4.640 0.000 0.000 0.229 273 D C -1.157 174.948 176.300 -0.324 0.000 1.136 273 D CA -0.145 53.664 54.000 -0.318 0.000 1.010 273 D CB -0.442 40.200 40.800 -0.265 0.000 1.084 273 D HN 0.223 nan 8.370 nan 0.000 0.495 274 W N 0.924 122.235 121.300 0.019 0.000 2.469 274 W HA 0.373 5.033 4.660 0.000 0.000 0.320 274 W C 0.458 176.980 176.519 0.006 0.000 1.086 274 W CA -1.191 56.166 57.345 0.020 0.000 1.211 274 W CB 1.526 31.013 29.460 0.044 0.000 1.298 274 W HN -0.064 nan 8.180 nan 0.000 0.525 275 S N 3.498 119.377 115.700 0.297 0.000 2.437 275 S HA 0.418 4.889 4.470 0.000 0.000 0.305 275 S C -0.139 174.532 174.600 0.119 0.000 1.109 275 S CA -1.025 57.270 58.200 0.157 0.000 1.099 275 S CB 0.318 63.586 63.200 0.114 0.000 1.004 275 S HN 0.495 nan 8.310 nan 0.000 0.475 276 R N 5.252 125.795 120.500 0.070 0.000 2.248 276 R HA 0.358 4.698 4.340 0.000 0.000 0.328 276 R C 0.269 176.590 176.300 0.035 0.000 1.067 276 R CA -0.307 55.805 56.100 0.020 0.000 0.924 276 R CB 0.040 30.339 30.300 -0.002 0.000 1.013 276 R HN 0.679 nan 8.270 nan 0.000 0.454 277 I N 0.943 121.541 120.570 0.046 0.000 3.172 277 I HA 0.023 4.193 4.170 0.000 0.000 0.278 277 I C 0.708 176.859 176.117 0.058 0.000 1.174 277 I CA 0.523 61.867 61.300 0.074 0.000 1.445 277 I CB 0.677 38.758 38.000 0.135 0.000 1.175 277 I HN 0.610 nan 8.210 nan 0.000 0.447 278 T N 1.545 116.130 114.554 0.050 0.000 2.912 278 T HA 0.630 4.981 4.350 0.000 0.000 0.299 278 T C -1.195 173.499 174.700 -0.009 0.000 1.052 278 T CA -0.432 61.685 62.100 0.028 0.000 0.996 278 T CB 1.754 70.642 68.868 0.034 0.000 1.070 278 T HN 0.091 nan 8.240 nan 0.000 0.465 279 M N 5.109 124.713 119.600 0.007 0.000 2.274 279 M HA 0.399 4.879 4.480 0.000 0.000 0.272 279 M C -1.539 174.822 176.300 0.101 0.000 1.053 279 M CA -0.669 54.639 55.300 0.013 0.000 0.978 279 M CB 1.556 34.145 32.600 -0.017 0.000 1.836 279 M HN 0.538 nan 8.290 nan 0.000 0.484 280 N N 6.573 125.402 118.700 0.216 0.000 2.405 280 N HA 0.248 4.989 4.740 0.000 0.000 0.260 280 N C -2.030 173.583 175.510 0.172 0.000 1.152 280 N CA -1.203 51.964 53.050 0.194 0.000 0.948 280 N CB 1.348 39.971 38.487 0.226 0.000 1.111 280 N HN 0.480 nan 8.380 nan 0.000 0.485 281 P HA -0.022 nan 4.420 nan 0.000 0.233 281 P C 0.350 177.663 177.300 0.023 0.000 1.167 281 P CA 0.884 64.018 63.100 0.056 0.000 0.770 281 P CB 0.475 32.195 31.700 0.032 0.000 0.837 282 K N -0.606 119.801 120.400 0.012 0.000 2.305 282 K HA 0.066 4.386 4.320 0.000 0.000 0.199 282 K C 1.672 178.232 176.600 -0.066 0.000 1.047 282 K CA 0.619 56.895 56.287 -0.019 0.000 0.976 282 K CB 0.062 32.553 32.500 -0.014 0.000 0.765 282 K HN 0.029 nan 8.250 nan 0.000 0.474 283 V N -0.178 119.669 119.914 -0.112 0.000 3.455 283 V HA 0.180 4.301 4.120 0.000 0.000 0.250 283 V C -0.229 175.536 176.094 -0.548 0.000 1.230 283 V CA 0.347 62.439 62.300 -0.347 0.000 1.105 283 V CB 0.212 31.739 31.823 -0.494 0.000 0.850 283 V HN 0.004 nan 8.190 nan 0.000 0.461 284 F N 0.340 120.292 119.950 0.004 0.000 2.565 284 F HA 0.655 5.182 4.527 0.001 0.000 0.313 284 F C -0.208 175.556 175.800 -0.060 0.000 1.091 284 F CA -0.913 57.064 58.000 -0.040 0.000 0.915 284 F CB 1.879 40.838 39.000 -0.068 0.000 1.208 284 F HN -0.255 nan 8.300 nan 0.000 0.453 285 K N 2.925 123.395 120.400 0.116 0.000 2.443 285 K HA 0.678 4.998 4.320 0.000 0.000 0.252 285 K C -2.094 174.468 176.600 -0.063 0.000 0.933 285 K CA -0.863 55.411 56.287 -0.021 0.000 0.792 285 K CB 2.060 34.505 32.500 -0.090 0.000 1.185 285 K HN 0.648 nan 8.250 nan 0.000 0.425 286 L N 4.825 125.982 121.223 -0.110 0.000 2.287 286 L HA 0.353 4.694 4.340 0.000 0.000 0.287 286 L C -1.101 175.697 176.870 -0.119 0.000 1.022 286 L CA -0.165 54.643 54.840 -0.053 0.000 0.814 286 L CB 0.932 42.982 42.059 -0.015 0.000 1.217 286 L HN 0.659 nan 8.230 nan 0.000 0.420 287 H N 6.715 125.827 119.070 0.070 0.000 2.761 287 H HA 0.230 4.786 4.556 0.000 0.000 0.284 287 H C -1.848 173.532 175.328 0.087 0.000 1.105 287 H CA -1.503 54.585 56.048 0.067 0.000 1.352 287 H CB 1.044 30.843 29.762 0.060 0.000 1.423 287 H HN 0.539 nan 8.280 nan 0.000 0.464 288 P HA -0.112 nan 4.420 nan 0.000 0.218 288 P C 1.744 179.107 177.300 0.104 0.000 1.149 288 P CA 1.017 64.186 63.100 0.115 0.000 0.817 288 P CB 0.402 32.144 31.700 0.070 0.000 0.785 289 R N 0.158 120.720 120.500 0.103 0.000 2.062 289 R HA -0.046 4.294 4.340 0.000 0.000 0.226 289 R C 2.189 178.532 176.300 0.072 0.000 1.125 289 R CA 1.906 58.048 56.100 0.071 0.000 0.966 289 R CB -0.406 29.930 30.300 0.059 0.000 0.861 289 R HN 0.215 nan 8.270 nan 0.000 0.433 290 S N -1.266 114.493 115.700 0.099 0.000 2.527 290 S HA 0.108 4.578 4.470 0.000 0.000 0.222 290 S C 1.347 176.020 174.600 0.121 0.000 0.985 290 S CA 0.473 58.720 58.200 0.078 0.000 0.921 290 S CB 0.546 63.768 63.200 0.037 0.000 0.772 290 S HN 0.587 nan 8.310 nan 0.000 0.529 291 G N 1.099 110.015 108.800 0.193 0.000 2.166 291 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 291 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 291 G C -0.296 174.818 174.900 0.355 0.000 0.986 291 G CA 0.394 45.686 45.100 0.320 0.000 0.683 291 G HN 0.655 nan 8.290 nan 0.000 0.527 292 E N -0.498 119.858 120.200 0.260 0.000 2.229 292 E HA 0.481 4.831 4.350 0.000 0.000 0.283 292 E C -0.140 176.625 176.600 0.276 0.000 1.030 292 E CA -0.851 55.684 56.400 0.225 0.000 0.836 292 E CB 1.516 31.257 29.700 0.068 0.000 1.068 292 E HN 0.136 nan 8.360 nan 0.000 0.401 293 L N 3.629 124.973 121.223 0.202 0.000 2.268 293 L HA 0.157 4.497 4.340 0.000 0.000 0.289 293 L C -0.231 176.700 176.870 0.101 0.000 1.064 293 L CA 0.149 55.028 54.840 0.065 0.000 0.824 293 L CB 0.598 42.513 42.059 -0.240 0.000 1.202 293 L HN 0.501 nan 8.230 nan 0.000 0.433 294 E N 3.960 124.257 120.200 0.162 0.000 2.197 294 E HA 0.462 4.812 4.350 0.000 0.000 0.281 294 E C -0.851 175.781 176.600 0.053 0.000 0.995 294 E CA -0.855 55.615 56.400 0.117 0.000 0.808 294 E CB 1.428 31.272 29.700 0.239 0.000 1.093 294 E HN 0.522 nan 8.360 nan 0.000 0.394 295 V N 3.124 122.994 119.914 -0.075 0.000 2.607 295 V HA 0.245 4.365 4.120 0.000 0.000 0.289 295 V C 0.631 176.652 176.094 -0.122 0.000 1.053 295 V CA -0.292 61.879 62.300 -0.214 0.000 0.996 295 V CB 1.145 32.664 31.823 -0.507 0.000 0.995 295 V HN 0.836 nan 8.190 nan 0.000 0.476 296 L N 3.295 124.439 121.223 -0.131 0.000 2.590 296 L HA 0.397 4.738 4.340 0.000 0.000 0.227 296 L C 0.052 176.895 176.870 -0.046 0.000 1.099 296 L CA 0.307 55.106 54.840 -0.068 0.000 0.872 296 L CB 0.793 42.811 42.059 -0.068 0.000 1.088 296 L HN 0.591 nan 8.230 nan 0.000 0.479 297 V N -1.397 118.496 119.914 -0.034 0.000 3.114 297 V HA 0.284 4.404 4.120 0.000 0.000 0.308 297 V C -0.876 175.262 176.094 0.074 0.000 1.168 297 V CA -1.125 61.177 62.300 0.003 0.000 1.015 297 V CB 2.572 34.382 31.823 -0.021 0.000 1.050 297 V HN -0.082 nan 8.190 nan 0.000 0.433 298 D N 1.567 122.001 120.400 0.056 0.000 2.443 298 D HA 0.487 5.127 4.640 0.000 0.000 0.234 298 D C 0.431 176.797 176.300 0.111 0.000 1.172 298 D CA 1.426 55.480 54.000 0.090 0.000 0.878 298 D CB 0.976 41.798 40.800 0.037 0.000 1.204 298 D HN 1.038 nan 8.370 nan 0.000 0.453 299 G N -0.588 108.307 108.800 0.158 0.000 2.322 299 G HA2 0.323 4.283 3.960 0.000 0.000 0.295 299 G HA3 0.323 4.283 3.960 0.000 0.000 0.295 299 G C -1.259 173.597 174.900 -0.074 0.000 1.369 299 G CA -0.793 44.248 45.100 -0.099 0.000 0.821 299 G HN 0.323 nan 8.290 nan 0.000 0.536 300 T N 1.101 115.534 114.554 -0.202 0.000 2.749 300 T HA 0.564 4.915 4.350 0.000 0.000 0.295 300 T C -1.189 173.394 174.700 -0.195 0.000 0.936 300 T CA 0.472 62.525 62.100 -0.078 0.000 1.060 300 T CB 0.200 69.047 68.868 -0.034 0.000 0.904 300 T HN 0.316 nan 8.240 nan 0.000 0.500 301 Y N 1.817 122.181 120.300 0.108 0.000 2.376 301 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 301 Y C -0.386 175.668 175.900 0.256 0.000 0.965 301 Y CA -1.515 56.688 58.100 0.171 0.000 1.078 301 Y CB 1.294 39.832 38.460 0.129 0.000 1.193 301 Y HN 0.614 nan 8.280 nan 0.000 0.452 302 F N 5.128 125.260 119.950 0.303 0.000 2.404 302 F HA 0.616 5.143 4.527 0.000 0.000 0.358 302 F C -0.770 175.232 175.800 0.336 0.000 1.120 302 F CA -1.020 57.162 58.000 0.304 0.000 1.144 302 F CB 0.152 39.309 39.000 0.261 0.000 1.133 302 F HN 0.308 nan 8.300 nan 0.000 0.495 303 I N 7.581 128.028 120.570 -0.206 0.000 2.441 303 I HA 0.366 4.537 4.170 0.000 0.000 0.295 303 I C -1.144 174.804 176.117 -0.282 0.000 0.994 303 I CA -1.030 60.196 61.300 -0.123 0.000 1.144 303 I CB 1.633 39.690 38.000 0.094 0.000 1.314 303 I HN 0.589 nan 8.210 nan 0.000 0.445 304 Y N 3.278 123.496 120.300 -0.136 0.000 2.588 304 Y HA 0.841 5.392 4.550 0.001 0.000 0.343 304 Y C -0.829 175.101 175.900 0.050 0.000 1.065 304 Y CA -1.239 56.780 58.100 -0.135 0.000 1.038 304 Y CB 1.646 40.128 38.460 0.036 0.000 1.297 304 Y HN 0.558 nan 8.280 nan 0.000 0.467 305 S N 1.635 117.377 115.700 0.071 0.000 2.543 305 S HA 0.518 4.988 4.470 0.000 0.000 0.274 305 S C -1.890 172.605 174.600 -0.175 0.000 1.149 305 S CA -0.860 57.339 58.200 -0.003 0.000 0.866 305 S CB 1.981 65.111 63.200 -0.116 0.000 1.111 305 S HN 1.080 nan 8.310 nan 0.000 0.457 306 Q N 1.720 121.308 119.800 -0.354 0.000 2.263 306 Q HA 0.655 4.995 4.340 0.000 0.000 0.266 306 Q C -2.082 173.730 176.000 -0.314 0.000 1.002 306 Q CA -0.709 54.865 55.803 -0.381 0.000 0.790 306 Q CB 2.078 30.314 28.738 -0.836 0.000 1.272 306 Q HN 0.744 nan 8.270 nan 0.000 0.435 307 V N 3.522 123.333 119.914 -0.171 0.000 2.487 307 V HA 0.334 4.455 4.120 0.000 0.000 0.298 307 V C -0.496 175.604 176.094 0.010 0.000 1.028 307 V CA -0.712 61.495 62.300 -0.154 0.000 0.860 307 V CB 1.663 33.261 31.823 -0.374 0.000 0.991 307 V HN 0.781 nan 8.190 nan 0.000 0.427 308 E N 3.964 124.191 120.200 0.045 0.000 2.130 308 E HA 0.484 4.835 4.350 0.000 0.000 0.284 308 E C -0.585 176.105 176.600 0.152 0.000 1.018 308 E CA -0.457 56.022 56.400 0.132 0.000 0.817 308 E CB 1.506 31.317 29.700 0.184 0.000 1.078 308 E HN 0.663 nan 8.360 nan 0.000 0.396 309 V N 3.017 123.009 119.914 0.130 0.000 2.612 309 V HA 0.393 4.513 4.120 0.000 0.000 0.301 309 V C -0.173 175.964 176.094 0.072 0.000 1.046 309 V CA -0.378 61.962 62.300 0.067 0.000 0.946 309 V CB 0.936 32.763 31.823 0.006 0.000 1.003 309 V HN 0.834 nan 8.190 nan 0.000 0.459 310 Y N 1.449 121.665 120.300 -0.140 0.000 2.540 310 Y HA 0.620 5.170 4.550 0.000 0.000 0.257 310 Y C -0.315 175.478 175.900 -0.180 0.000 1.090 310 Y CA -0.901 56.989 58.100 -0.350 0.000 1.242 310 Y CB 0.198 38.179 38.460 -0.799 0.000 1.325 310 Y HN 0.614 nan 8.280 nan 0.000 0.544 311 Y N 2.278 122.233 120.300 -0.576 0.000 2.480 311 Y HA 0.587 5.137 4.550 0.000 0.000 0.329 311 Y C -1.556 174.119 175.900 -0.376 0.000 1.127 311 Y CA -2.303 55.529 58.100 -0.448 0.000 1.037 311 Y CB 1.723 39.880 38.460 -0.506 0.000 1.320 311 Y HN 0.180 nan 8.280 nan 0.000 0.446 312 I N 2.227 122.453 120.570 -0.573 0.000 2.533 312 I HA 0.569 4.739 4.170 0.000 0.000 0.290 312 I C -1.357 174.443 176.117 -0.528 0.000 1.056 312 I CA -0.960 60.111 61.300 -0.381 0.000 1.057 312 I CB 2.241 40.060 38.000 -0.301 0.000 1.240 312 I HN 0.637 nan 8.210 nan 0.000 0.423 313 N N 5.762 124.313 118.700 -0.247 0.000 2.868 313 N HA 0.316 5.057 4.740 0.000 0.000 0.252 313 N C -0.278 175.140 175.510 -0.152 0.000 1.130 313 N CA -0.307 52.609 53.050 -0.223 0.000 1.026 313 N CB -0.493 38.014 38.487 0.035 0.000 1.335 313 N HN 0.721 nan 8.380 nan 0.000 0.516 314 F N -1.152 118.734 119.950 -0.106 0.000 2.890 314 F HA -0.279 4.248 4.527 0.000 0.000 0.346 314 F C 0.946 176.702 175.800 -0.074 0.000 0.660 314 F CA 1.207 59.161 58.000 -0.077 0.000 1.091 314 F CB -2.170 36.804 39.000 -0.042 0.000 1.535 314 F HN 0.370 nan 8.300 nan 0.000 0.314 315 T N 0.467 115.019 114.554 -0.004 0.000 2.811 315 T HA 0.234 4.584 4.350 0.000 0.000 0.309 315 T C 1.140 175.778 174.700 -0.104 0.000 1.005 315 T CA -0.308 61.748 62.100 -0.074 0.000 0.955 315 T CB 0.368 69.133 68.868 -0.173 0.000 0.970 315 T HN 0.123 nan 8.240 nan 0.000 0.496 316 D N 3.434 123.845 120.400 0.018 0.000 2.271 316 D HA -0.042 4.599 4.640 0.000 0.000 0.207 316 D C 0.486 176.860 176.300 0.122 0.000 0.983 316 D CA 1.176 55.218 54.000 0.070 0.000 0.878 316 D CB -0.024 40.858 40.800 0.136 0.000 0.920 316 D HN 0.737 nan 8.370 nan 0.000 0.479 317 F N -1.146 118.773 119.950 -0.052 0.000 2.540 317 F HA 0.702 5.230 4.527 0.000 0.000 0.317 317 F C -0.640 175.128 175.800 -0.053 0.000 1.104 317 F CA -1.816 56.152 58.000 -0.053 0.000 0.913 317 F CB 1.230 40.206 39.000 -0.040 0.000 1.170 317 F HN -0.209 nan 8.300 nan 0.000 0.450 318 A N 2.367 125.229 122.820 0.070 0.000 2.316 318 A HA 0.748 5.068 4.320 0.000 0.000 0.284 318 A C -0.282 177.391 177.584 0.147 0.000 1.115 318 A CA -0.237 51.812 52.037 0.019 0.000 0.812 318 A CB 0.854 19.865 19.000 0.018 0.000 1.064 318 A HN 1.064 nan 8.150 nan 0.000 0.489 319 S N -0.003 115.758 115.700 0.102 0.000 2.550 319 S HA 0.753 5.224 4.470 0.000 0.000 0.270 319 S C -1.437 173.241 174.600 0.129 0.000 1.145 319 S CA -0.483 57.782 58.200 0.108 0.000 0.852 319 S CB 1.092 64.413 63.200 0.202 0.000 1.119 319 S HN 1.518 nan 8.310 nan 0.000 0.465 320 Y N 0.199 120.502 120.300 0.006 0.000 2.625 320 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 320 Y C -1.171 174.710 175.900 -0.032 0.000 1.123 320 Y CA -1.016 57.070 58.100 -0.023 0.000 1.046 320 Y CB 0.759 39.190 38.460 -0.049 0.000 1.299 320 Y HN 0.565 nan 8.280 nan 0.000 0.464 321 E N 1.043 121.354 120.200 0.184 0.000 2.238 321 E HA 0.598 4.948 4.350 0.000 0.000 0.267 321 E C -1.508 175.189 176.600 0.161 0.000 0.887 321 E CA -1.364 55.086 56.400 0.082 0.000 0.769 321 E CB 2.932 32.662 29.700 0.050 0.000 1.187 321 E HN 0.523 nan 8.360 nan 0.000 0.416 322 V N 3.391 123.364 119.914 0.098 0.000 2.385 322 V HA 0.185 4.305 4.120 0.000 0.000 0.269 322 V C 0.054 176.225 176.094 0.129 0.000 1.043 322 V CA -0.508 61.843 62.300 0.086 0.000 0.906 322 V CB 0.619 32.499 31.823 0.094 0.000 0.995 322 V HN 0.467 nan 8.190 nan 0.000 0.467 323 V N 3.991 123.965 119.914 0.100 0.000 2.732 323 V HA 0.806 4.926 4.120 0.000 0.000 0.310 323 V C -0.405 175.745 176.094 0.094 0.000 1.053 323 V CA -0.674 61.687 62.300 0.102 0.000 0.957 323 V CB 1.977 33.838 31.823 0.063 0.000 1.018 323 V HN 0.418 nan 8.190 nan 0.000 0.452 324 V N 3.318 123.272 119.914 0.067 0.000 2.407 324 V HA 0.451 4.571 4.120 0.000 0.000 0.291 324 V C -0.266 175.829 176.094 0.002 0.000 1.018 324 V CA -0.327 61.980 62.300 0.012 0.000 0.842 324 V CB 0.880 32.669 31.823 -0.056 0.000 0.996 324 V HN 1.065 nan 8.190 nan 0.000 0.426 325 D N 4.034 124.431 120.400 -0.004 0.000 2.692 325 D HA -0.222 4.419 4.640 0.000 0.000 0.233 325 D C 0.904 177.205 176.300 0.002 0.000 1.172 325 D CA 1.448 55.443 54.000 -0.008 0.000 0.636 325 D CB -0.686 40.103 40.800 -0.018 0.000 1.028 325 D HN 1.037 nan 8.370 nan 0.000 0.419 326 E N -2.849 117.359 120.200 0.013 0.000 4.028 326 E HA -0.268 4.082 4.350 0.000 0.000 0.343 326 E C -0.146 176.469 176.600 0.025 0.000 0.700 326 E CA 1.265 57.675 56.400 0.017 0.000 1.288 326 E CB -0.704 29.000 29.700 0.007 0.000 1.677 326 E HN 0.449 nan 8.360 nan 0.000 0.424 327 K N 0.891 121.310 120.400 0.032 0.000 2.182 327 K HA 0.401 4.721 4.320 0.000 0.000 0.262 327 K C -2.712 173.931 176.600 0.072 0.000 0.957 327 K CA -2.133 54.180 56.287 0.042 0.000 0.842 327 K CB 1.266 33.787 32.500 0.034 0.000 1.099 327 K HN -0.196 nan 8.250 nan 0.000 0.438 328 P HA -0.055 nan 4.420 nan 0.000 0.268 328 P C -0.685 176.720 177.300 0.174 0.000 1.204 328 P CA -0.010 63.147 63.100 0.094 0.000 0.768 328 P CB 0.343 32.075 31.700 0.054 0.000 0.842 329 F N 4.258 124.208 119.950 -0.000 0.000 2.536 329 F HA 0.348 4.875 4.527 0.001 0.000 0.278 329 F C -0.359 175.435 175.800 -0.010 0.000 0.945 329 F CA 0.693 58.694 58.000 0.001 0.000 1.244 329 F CB -0.135 38.868 39.000 0.006 0.000 1.118 329 F HN 0.034 nan 8.300 nan 0.000 0.725 330 L N 1.700 122.747 121.223 -0.293 0.000 2.362 330 L HA 0.523 4.863 4.340 0.000 0.000 0.271 330 L C -0.819 175.917 176.870 -0.222 0.000 1.002 330 L CA -0.667 53.937 54.840 -0.393 0.000 0.818 330 L CB 1.918 43.679 42.059 -0.497 0.000 1.298 330 L HN 0.097 nan 8.230 nan 0.000 0.420 331 Q N 1.511 121.171 119.800 -0.233 0.000 2.337 331 Q HA 0.438 4.778 4.340 0.000 0.000 0.270 331 Q C -1.727 174.073 176.000 -0.332 0.000 1.043 331 Q CA -0.515 55.138 55.803 -0.250 0.000 0.794 331 Q CB 2.588 31.238 28.738 -0.147 0.000 1.281 331 Q HN 0.766 nan 8.270 nan 0.000 0.446 332 C N 3.487 122.450 119.300 -0.562 0.000 2.303 332 C HA 0.821 5.281 4.460 0.000 0.000 0.326 332 C C -0.149 174.642 174.990 -0.332 0.000 1.285 332 C CA 0.013 58.707 59.018 -0.540 0.000 1.675 332 C CB 0.273 27.403 27.740 -1.017 0.000 2.289 332 C HN 0.853 nan 8.230 nan 0.000 0.512 333 T N 3.115 117.573 114.554 -0.160 0.000 2.893 333 T HA 0.753 5.104 4.350 0.000 0.000 0.291 333 T C -0.877 173.818 174.700 -0.008 0.000 1.028 333 T CA -0.727 61.344 62.100 -0.047 0.000 0.995 333 T CB 1.620 70.448 68.868 -0.066 0.000 1.051 333 T HN 0.858 nan 8.240 nan 0.000 0.470 334 R N 1.121 121.655 120.500 0.057 0.000 2.522 334 R HA 0.539 4.879 4.340 0.000 0.000 0.283 334 R C -1.239 175.110 176.300 0.082 0.000 1.074 334 R CA -0.335 55.795 56.100 0.051 0.000 0.925 334 R CB 1.907 32.238 30.300 0.052 0.000 1.205 334 R HN 0.698 nan 8.270 nan 0.000 0.436 335 S N 5.870 121.603 115.700 0.055 0.000 2.921 335 S HA 0.284 4.755 4.470 0.000 0.000 0.244 335 S C 0.453 175.061 174.600 0.014 0.000 1.291 335 S CA -0.744 57.492 58.200 0.061 0.000 1.010 335 S CB -0.610 62.618 63.200 0.048 0.000 1.255 335 S HN 0.526 nan 8.310 nan 0.000 0.492 336 I N -0.677 119.885 120.570 -0.013 0.000 2.823 336 I HA 0.397 4.567 4.170 0.000 0.000 0.290 336 I C 0.640 176.707 176.117 -0.083 0.000 1.091 336 I CA -0.811 60.460 61.300 -0.049 0.000 1.365 336 I CB 0.499 38.455 38.000 -0.072 0.000 1.427 336 I HN 0.278 nan 8.210 nan 0.000 0.583 337 E N 2.071 122.219 120.200 -0.086 0.000 2.502 337 E HA -0.056 4.294 4.350 0.000 0.000 0.261 337 E C 0.760 177.225 176.600 -0.226 0.000 0.974 337 E CA 0.552 56.886 56.400 -0.110 0.000 0.936 337 E CB 0.834 30.486 29.700 -0.079 0.000 0.926 337 E HN 0.837 nan 8.360 nan 0.000 0.459 338 T N 0.295 114.699 114.554 -0.250 0.000 3.035 338 T HA 0.074 4.425 4.350 0.000 0.000 0.259 338 T C 1.407 175.641 174.700 -0.777 0.000 1.078 338 T CA 0.414 62.237 62.100 -0.461 0.000 1.132 338 T CB 0.255 68.935 68.868 -0.313 0.000 0.900 338 T HN 0.444 nan 8.240 nan 0.000 0.480 339 G N 0.748 109.240 108.800 -0.513 0.000 3.284 339 G HA2 0.329 4.290 3.960 0.000 0.000 0.236 339 G HA3 0.329 4.290 3.960 0.000 0.000 0.236 339 G C 0.061 174.805 174.900 -0.260 0.000 1.158 339 G CA -0.519 44.308 45.100 -0.454 0.000 0.774 339 G HN 0.605 nan 8.290 nan 0.000 0.545 340 K N 0.205 120.380 120.400 -0.375 0.000 2.501 340 K HA 0.402 4.723 4.320 0.000 0.000 0.252 340 K C -0.824 175.737 176.600 -0.065 0.000 0.934 340 K CA -0.575 55.651 56.287 -0.102 0.000 0.797 340 K CB 1.468 33.928 32.500 -0.066 0.000 1.270 340 K HN -0.098 nan 8.250 nan 0.000 0.431 341 T N 4.215 118.861 114.554 0.155 0.000 2.793 341 T HA 0.085 4.435 4.350 0.000 0.000 0.289 341 T C -0.598 174.106 174.700 0.006 0.000 0.956 341 T CA 0.073 62.260 62.100 0.146 0.000 1.177 341 T CB -0.395 68.570 68.868 0.161 0.000 0.897 341 T HN 0.669 nan 8.240 nan 0.000 0.533 342 N N 2.540 121.190 118.700 -0.083 0.000 2.503 342 N HA 0.083 4.824 4.740 0.000 0.000 0.287 342 N C -1.685 173.772 175.510 -0.087 0.000 1.096 342 N CA -0.743 52.276 53.050 -0.052 0.000 0.936 342 N CB 0.546 39.029 38.487 -0.007 0.000 1.570 342 N HN 0.303 nan 8.380 nan 0.000 0.504 343 Y N 1.374 121.740 120.300 0.111 0.000 2.436 343 Y HA 0.307 4.857 4.550 0.000 0.000 0.336 343 Y C 0.462 176.414 175.900 0.087 0.000 1.049 343 Y CA 0.204 58.373 58.100 0.114 0.000 1.294 343 Y CB 0.633 39.141 38.460 0.080 0.000 1.179 343 Y HN 0.394 nan 8.280 nan 0.000 0.520 344 N N 1.681 120.506 118.700 0.208 0.000 2.397 344 N HA 0.165 4.905 4.740 0.000 0.000 0.291 344 N C -1.158 174.447 175.510 0.158 0.000 1.065 344 N CA -0.649 52.494 53.050 0.155 0.000 0.884 344 N CB 1.991 40.538 38.487 0.099 0.000 1.551 344 N HN 0.543 nan 8.380 nan 0.000 0.487 345 T N -1.124 113.521 114.554 0.152 0.000 2.869 345 T HA 0.372 4.722 4.350 0.000 0.000 0.295 345 T C 0.173 174.963 174.700 0.151 0.000 0.987 345 T CA -0.351 61.834 62.100 0.142 0.000 1.109 345 T CB -0.017 68.936 68.868 0.142 0.000 0.932 345 T HN 0.439 nan 8.240 nan 0.000 0.518 346 C N 4.576 123.978 119.300 0.171 0.000 2.362 346 C HA 0.436 4.896 4.460 0.000 0.000 0.309 346 C C -0.495 174.658 174.990 0.271 0.000 1.110 346 C CA -1.254 57.891 59.018 0.210 0.000 1.485 346 C CB -1.658 26.222 27.740 0.233 0.000 1.949 346 C HN 0.959 nan 8.230 nan 0.000 0.419 347 Y N 2.045 122.414 120.300 0.115 0.000 2.320 347 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 347 Y C 0.459 176.424 175.900 0.109 0.000 1.055 347 Y CA 0.564 58.742 58.100 0.129 0.000 1.143 347 Y CB 1.152 39.691 38.460 0.131 0.000 1.193 347 Y HN 0.627 nan 8.280 nan 0.000 0.477 348 T N 4.104 118.473 114.554 -0.308 0.000 2.896 348 T HA 0.884 5.234 4.350 0.000 0.000 0.297 348 T C -1.782 172.665 174.700 -0.422 0.000 1.108 348 T CA -0.200 61.755 62.100 -0.242 0.000 1.004 348 T CB 1.047 69.793 68.868 -0.202 0.000 1.159 348 T HN 0.992 nan 8.240 nan 0.000 0.499 349 A N 0.888 123.593 122.820 -0.191 0.000 2.605 349 A HA 0.912 5.232 4.320 0.000 0.000 0.294 349 A C -0.375 177.124 177.584 -0.141 0.000 1.062 349 A CA -0.104 51.815 52.037 -0.197 0.000 0.682 349 A CB 1.304 20.318 19.000 0.023 0.000 1.278 349 A HN 1.486 nan 8.150 nan 0.000 0.410 350 G N -0.871 107.771 108.800 -0.263 0.000 2.506 350 G HA2 0.674 4.635 3.960 0.000 0.000 0.292 350 G HA3 0.674 4.635 3.960 0.000 0.000 0.292 350 G C -1.447 173.610 174.900 0.262 0.000 1.425 350 G CA 0.127 45.251 45.100 0.040 0.000 0.788 350 G HN 1.576 nan 8.290 nan 0.000 0.490 351 V N -0.803 119.405 119.914 0.489 0.000 2.630 351 V HA 0.781 4.902 4.120 0.000 0.000 0.305 351 V C 0.662 176.986 176.094 0.383 0.000 1.046 351 V CA -0.542 62.042 62.300 0.473 0.000 0.934 351 V CB 0.393 32.463 31.823 0.412 0.000 1.003 351 V HN 1.575 nan 8.190 nan 0.000 0.451 352 C N 2.573 121.986 119.300 0.189 0.000 3.332 352 C HA 0.783 5.244 4.460 0.000 0.000 0.329 352 C C -0.924 174.097 174.990 0.050 0.000 1.434 352 C CA -1.067 57.943 59.018 -0.014 0.000 1.314 352 C CB 1.005 28.443 27.740 -0.502 0.000 1.664 352 C HN 0.835 nan 8.230 nan 0.000 0.457 353 L N 1.734 122.960 121.223 0.005 0.000 2.282 353 L HA 0.690 5.030 4.340 0.000 0.000 0.288 353 L C -0.569 176.320 176.870 0.031 0.000 1.033 353 L CA -0.341 54.531 54.840 0.054 0.000 0.807 353 L CB 1.198 43.277 42.059 0.033 0.000 1.209 353 L HN 0.599 nan 8.230 nan 0.000 0.423 354 L N 3.444 124.741 121.223 0.124 0.000 2.370 354 L HA 0.571 4.911 4.340 0.000 0.000 0.266 354 L C -0.360 176.550 176.870 0.068 0.000 1.002 354 L CA -1.110 53.752 54.840 0.036 0.000 0.818 354 L CB 2.209 44.202 42.059 -0.111 0.000 1.325 354 L HN 0.455 nan 8.230 nan 0.000 0.418 355 K N 1.390 121.795 120.400 0.007 0.000 2.098 355 K HA 0.539 4.860 4.320 0.000 0.000 0.261 355 K C -0.145 176.450 176.600 -0.008 0.000 0.987 355 K CA -0.563 55.730 56.287 0.011 0.000 0.916 355 K CB 1.784 34.282 32.500 -0.003 0.000 1.039 355 K HN 0.712 nan 8.250 nan 0.000 0.455 356 A N 2.683 125.505 122.820 0.004 0.000 2.608 356 A HA -0.095 4.225 4.320 0.000 0.000 0.239 356 A C 0.544 178.114 177.584 -0.024 0.000 1.018 356 A CA 0.605 52.635 52.037 -0.012 0.000 0.766 356 A CB -0.141 18.856 19.000 -0.005 0.000 0.928 356 A HN 0.801 nan 8.150 nan 0.000 0.512 357 R N -0.445 120.036 120.500 -0.031 0.000 3.584 357 R HA -0.127 4.213 4.340 0.000 0.000 0.488 357 R C -0.020 176.265 176.300 -0.025 0.000 0.869 357 R CA 1.509 57.600 56.100 -0.015 0.000 1.325 357 R CB -2.063 28.234 30.300 -0.004 0.000 2.015 357 R HN 0.970 nan 8.270 nan 0.000 0.489 358 Q N 1.569 121.339 119.800 -0.050 0.000 2.392 358 Q HA 0.214 4.555 4.340 0.000 0.000 0.262 358 Q C -0.176 175.791 176.000 -0.057 0.000 1.003 358 Q CA 0.658 56.426 55.803 -0.060 0.000 0.888 358 Q CB 0.602 29.289 28.738 -0.084 0.000 1.260 358 Q HN 0.044 nan 8.270 nan 0.000 0.435 359 K N 2.644 123.022 120.400 -0.037 0.000 2.413 359 K HA 0.470 4.790 4.320 0.000 0.000 0.257 359 K C -0.850 175.763 176.600 0.021 0.000 0.946 359 K CA -0.352 55.931 56.287 -0.006 0.000 0.823 359 K CB 1.281 33.765 32.500 -0.026 0.000 1.109 359 K HN 0.428 nan 8.250 nan 0.000 0.427 360 I N 2.090 122.699 120.570 0.065 0.000 2.437 360 I HA 0.597 4.768 4.170 0.000 0.000 0.298 360 I C -0.114 176.154 176.117 0.251 0.000 0.984 360 I CA -0.570 60.817 61.300 0.144 0.000 1.214 360 I CB 1.780 39.884 38.000 0.173 0.000 1.365 360 I HN 0.651 nan 8.210 nan 0.000 0.469 361 A N 4.686 127.609 122.820 0.173 0.000 2.594 361 A HA 0.811 5.131 4.320 0.000 0.000 0.291 361 A C -1.360 176.130 177.584 -0.158 0.000 1.105 361 A CA -0.563 51.514 52.037 0.067 0.000 0.694 361 A CB 1.820 20.864 19.000 0.073 0.000 1.291 361 A HN 0.366 nan 8.150 nan 0.000 0.410 362 V N 1.883 121.616 119.914 -0.303 0.000 2.313 362 V HA 0.435 4.555 4.120 0.000 0.000 0.278 362 V C 0.030 176.056 176.094 -0.112 0.000 1.017 362 V CA -0.411 61.716 62.300 -0.288 0.000 0.823 362 V CB 1.074 32.590 31.823 -0.511 0.000 1.010 362 V HN 0.779 nan 8.190 nan 0.000 0.443 363 K N 6.051 126.443 120.400 -0.013 0.000 2.339 363 K HA 0.515 4.835 4.320 0.000 0.000 0.264 363 K C -0.344 176.294 176.600 0.064 0.000 0.986 363 K CA -0.761 55.536 56.287 0.017 0.000 0.866 363 K CB 0.961 33.481 32.500 0.033 0.000 1.103 363 K HN 0.486 nan 8.250 nan 0.000 0.441 364 M N 3.897 123.514 119.600 0.029 0.000 2.238 364 M HA 0.034 4.515 4.480 0.000 0.000 0.347 364 M C 0.549 176.882 176.300 0.055 0.000 1.173 364 M CA -0.374 54.960 55.300 0.056 0.000 1.147 364 M CB 0.466 33.059 32.600 -0.011 0.000 1.547 364 M HN 0.443 nan 8.290 nan 0.000 0.455 365 V N 0.527 120.477 119.914 0.059 0.000 2.872 365 V HA 0.039 4.159 4.120 0.000 0.000 0.307 365 V C 0.743 176.849 176.094 0.020 0.000 1.072 365 V CA -0.470 61.856 62.300 0.043 0.000 1.148 365 V CB 0.057 31.894 31.823 0.023 0.000 0.954 365 V HN 0.818 nan 8.190 nan 0.000 0.490 366 H N 4.020 123.064 119.070 -0.042 0.000 3.232 366 H HA 0.560 5.116 4.556 0.001 0.000 0.254 366 H C 0.036 175.316 175.328 -0.080 0.000 1.213 366 H CA 0.705 56.722 56.048 -0.052 0.000 1.503 366 H CB 0.114 29.853 29.762 -0.037 0.000 1.563 366 H HN 1.136 nan 8.280 nan 0.000 0.490 367 A N 4.106 126.725 122.820 -0.336 0.000 2.599 367 A HA 0.138 4.458 4.320 0.000 0.000 0.290 367 A C -0.873 176.545 177.584 -0.276 0.000 1.101 367 A CA -0.876 50.982 52.037 -0.299 0.000 0.674 367 A CB 1.195 20.040 19.000 -0.259 0.000 1.277 367 A HN 0.568 nan 8.150 nan 0.000 0.419 368 D N 1.296 121.569 120.400 -0.211 0.000 2.551 368 D HA 0.433 5.073 4.640 0.000 0.000 0.223 368 D C -0.556 175.659 176.300 -0.142 0.000 1.144 368 D CA 0.608 54.514 54.000 -0.157 0.000 1.025 368 D CB -0.649 40.095 40.800 -0.094 0.000 1.085 368 D HN 0.376 nan 8.370 nan 0.000 0.506 369 I N 0.951 121.424 120.570 -0.162 0.000 2.569 369 I HA 0.253 4.424 4.170 0.000 0.000 0.296 369 I C 0.061 176.058 176.117 -0.200 0.000 1.028 369 I CA -0.776 60.422 61.300 -0.169 0.000 1.082 369 I CB 2.103 40.010 38.000 -0.154 0.000 1.264 369 I HN -0.046 nan 8.210 nan 0.000 0.429 370 S N 5.953 121.469 115.700 -0.306 0.000 2.449 370 S HA 0.654 5.125 4.470 0.000 0.000 0.310 370 S C -0.445 173.890 174.600 -0.441 0.000 1.096 370 S CA -0.508 57.394 58.200 -0.496 0.000 1.095 370 S CB 1.299 63.907 63.200 -0.986 0.000 1.007 370 S HN 0.314 nan 8.310 nan 0.000 0.474 371 I N 2.687 123.189 120.570 -0.113 0.000 2.603 371 I HA 0.376 4.547 4.170 0.000 0.000 0.300 371 I C -0.422 175.880 176.117 0.309 0.000 1.017 371 I CA -0.820 60.531 61.300 0.085 0.000 1.098 371 I CB 1.908 39.898 38.000 -0.016 0.000 1.279 371 I HN 0.436 nan 8.210 nan 0.000 0.437 372 N N 6.115 125.007 118.700 0.320 0.000 2.485 372 N HA 0.282 5.022 4.740 0.000 0.000 0.243 372 N C -0.379 175.180 175.510 0.082 0.000 0.987 372 N CA -0.382 52.789 53.050 0.201 0.000 0.940 372 N CB 0.714 39.340 38.487 0.231 0.000 1.122 372 N HN 0.415 nan 8.380 nan 0.000 0.509 373 M N 1.715 121.320 119.600 0.008 0.000 3.742 373 M HA 0.050 4.530 4.480 0.000 0.000 0.197 373 M C 0.570 176.857 176.300 -0.021 0.000 1.417 373 M CA 0.049 55.314 55.300 -0.058 0.000 1.653 373 M CB -1.636 30.874 32.600 -0.149 0.000 1.079 373 M HN 0.431 nan 8.290 nan 0.000 0.558 374 S N 0.320 116.033 115.700 0.022 0.000 2.617 374 S HA 0.187 4.658 4.470 0.000 0.000 0.269 374 S C 1.349 175.961 174.600 0.020 0.000 1.292 374 S CA -0.378 57.830 58.200 0.013 0.000 1.010 374 S CB 1.690 64.906 63.200 0.027 0.000 0.944 374 S HN 0.620 nan 8.310 nan 0.000 0.536 375 K N 0.645 120.993 120.400 -0.087 0.000 2.074 375 K HA -0.153 4.167 4.320 0.000 0.000 0.209 375 K C 1.152 177.660 176.600 -0.154 0.000 1.048 375 K CA 1.752 57.910 56.287 -0.216 0.000 0.926 375 K CB -0.238 31.952 32.500 -0.517 0.000 0.713 375 K HN 0.731 nan 8.250 nan 0.000 0.444 376 H N -2.066 117.134 119.070 0.216 0.000 2.740 376 H HA 0.066 4.623 4.556 0.000 0.000 0.265 376 H C 1.724 177.285 175.328 0.387 0.000 0.978 376 H CA 1.266 57.483 56.048 0.282 0.000 1.198 376 H CB 0.739 30.605 29.762 0.174 0.000 1.467 376 H HN 0.341 nan 8.280 nan 0.000 0.511 377 T N -2.184 112.582 114.554 0.355 0.000 3.014 377 T HA 0.108 4.459 4.350 0.000 0.000 0.250 377 T C 0.775 175.561 174.700 0.144 0.000 1.060 377 T CA 0.095 62.353 62.100 0.263 0.000 1.040 377 T CB 0.210 69.183 68.868 0.176 0.000 0.971 377 T HN -0.065 nan 8.240 nan 0.000 0.497 378 T N 2.953 117.618 114.554 0.185 0.000 2.906 378 T HA 0.646 4.996 4.350 0.000 0.000 0.302 378 T C -1.484 173.420 174.700 0.339 0.000 1.002 378 T CA -0.738 61.421 62.100 0.099 0.000 0.988 378 T CB 0.764 69.676 68.868 0.073 0.000 0.972 378 T HN 0.429 nan 8.240 nan 0.000 0.447 379 F N 1.630 121.785 119.950 0.342 0.000 2.745 379 F HA 0.923 5.451 4.527 0.000 0.000 0.316 379 F C -2.282 173.506 175.800 -0.021 0.000 1.155 379 F CA -2.169 55.941 58.000 0.185 0.000 0.937 379 F CB 1.314 40.393 39.000 0.132 0.000 1.361 379 F HN 0.378 nan 8.300 nan 0.000 0.472 380 F N 0.847 120.618 119.950 -0.298 0.000 2.670 380 F HA 0.746 5.273 4.527 0.000 0.000 0.332 380 F C -0.773 174.548 175.800 -0.798 0.000 1.179 380 F CA -0.859 56.731 58.000 -0.683 0.000 1.076 380 F CB 1.550 39.746 39.000 -1.339 0.000 1.322 380 F HN 1.078 nan 8.300 nan 0.000 0.515 381 G N 2.280 110.456 108.800 -1.040 0.000 2.687 381 G HA2 0.958 4.918 3.960 0.000 0.000 0.291 381 G HA3 0.958 4.918 3.960 0.000 0.000 0.291 381 G C -2.241 172.020 174.900 -1.065 0.000 1.420 381 G CA -0.343 44.039 45.100 -1.196 0.000 0.796 381 G HN 1.346 nan 8.290 nan 0.000 0.485 382 A N -0.836 121.617 122.820 -0.611 0.000 2.612 382 A HA 0.777 5.097 4.320 0.000 0.000 0.293 382 A C -1.624 176.039 177.584 0.132 0.000 1.075 382 A CA -0.534 51.399 52.037 -0.174 0.000 0.680 382 A CB 1.163 20.061 19.000 -0.170 0.000 1.279 382 A HN 0.874 nan 8.150 nan 0.000 0.411 383 I N 1.068 121.884 120.570 0.410 0.000 2.439 383 I HA 0.414 4.584 4.170 0.000 0.000 0.285 383 I C 0.290 176.630 176.117 0.373 0.000 1.021 383 I CA -0.424 61.117 61.300 0.401 0.000 1.091 383 I CB 1.913 40.128 38.000 0.359 0.000 1.242 383 I HN 0.732 nan 8.210 nan 0.000 0.439 384 R N 6.003 126.669 120.500 0.276 0.000 2.351 384 R HA 0.273 4.614 4.340 0.000 0.000 0.321 384 R C 0.542 176.771 176.300 -0.118 0.000 1.182 384 R CA -0.150 55.812 56.100 -0.230 0.000 1.011 384 R CB 0.416 30.502 30.300 -0.357 0.000 1.048 384 R HN 0.753 nan 8.270 nan 0.000 0.490 385 L N 2.872 124.033 121.223 -0.104 0.000 2.217 385 L HA 0.107 4.447 4.340 0.000 0.000 0.211 385 L C 1.324 178.148 176.870 -0.077 0.000 1.107 385 L CA 1.162 55.977 54.840 -0.042 0.000 0.783 385 L CB -0.127 41.932 42.059 0.000 0.000 0.919 385 L HN 0.916 nan 8.230 nan 0.000 0.442 386 G N -1.634 107.081 108.800 -0.143 0.000 2.367 386 G HA2 0.049 4.009 3.960 0.000 0.000 0.272 386 G HA3 0.049 4.009 3.960 0.000 0.000 0.272 386 G C -1.447 173.370 174.900 -0.139 0.000 1.271 386 G CA -0.848 44.180 45.100 -0.119 0.000 0.893 386 G HN -0.171 nan 8.290 nan 0.000 0.485 387 E N 0.166 120.315 120.200 -0.085 0.000 2.404 387 E HA 0.487 4.837 4.350 0.000 0.000 0.261 387 E C 0.588 177.158 176.600 -0.050 0.000 1.074 387 E CA 0.371 56.732 56.400 -0.065 0.000 0.917 387 E CB 1.276 30.953 29.700 -0.039 0.000 0.965 387 E HN 0.909 nan 8.360 nan 0.000 0.433 388 A N 3.290 126.093 122.820 -0.030 0.000 2.327 388 A HA 0.451 4.771 4.320 0.000 0.000 0.283 388 A C -2.123 175.461 177.584 0.000 0.000 1.127 388 A CA -1.427 50.608 52.037 -0.004 0.000 0.810 388 A CB -0.088 18.923 19.000 0.018 0.000 1.066 388 A HN 0.294 nan 8.150 nan 0.000 0.492 389 P HA 0.436 nan 4.420 nan 0.000 0.263 389 P C 0.034 177.339 177.300 0.007 0.000 1.195 389 P CA 1.487 64.591 63.100 0.007 0.000 0.762 389 P CB 0.598 32.306 31.700 0.012 0.000 0.799 390 A N 0.000 122.823 122.820 0.004 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.039 52.037 0.004 0.000 0.836 390 A CB 0.000 19.004 19.000 0.006 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486