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 1til_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNEMHLQFS ARSENESFAR VTVAAFVAQL DPTMDELTEI KTVVSEAVTN DATA SEQUENCE AIIHGYNNDP NGIVSISVII EDGVVHLTVR DEGVGIPDIE EARQPLFTTK DATA SEQUENCE PELERSGMGF TIMENFMDEV IVESEVNKGT TVYLKKHIVK S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 R N 2.717 123.227 120.500 0.016 0.000 2.510 2 R HA 0.651 4.991 4.340 -0.000 0.000 0.287 2 R C -2.422 173.914 176.300 0.060 0.000 1.084 2 R CA -0.328 55.797 56.100 0.041 0.000 0.934 2 R CB 1.499 31.825 30.300 0.044 0.000 1.201 2 R HN 0.828 nan 8.270 nan 0.000 0.431 3 N N 2.483 121.240 118.700 0.095 0.000 2.371 3 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 3 N C -1.819 173.906 175.510 0.358 0.000 1.053 3 N CA -0.608 52.551 53.050 0.183 0.000 0.870 3 N CB 1.952 40.472 38.487 0.055 0.000 1.503 3 N HN 0.779 nan 8.380 nan 0.000 0.485 4 E N 2.994 123.361 120.200 0.277 0.000 2.256 4 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 4 E C -0.949 175.527 176.600 -0.207 0.000 0.892 4 E CA -0.874 55.575 56.400 0.081 0.000 0.775 4 E CB 2.394 32.116 29.700 0.036 0.000 1.207 4 E HN 0.431 nan 8.360 nan 0.000 0.420 5 M N 3.173 122.369 119.600 -0.674 0.000 2.446 5 M HA 0.365 4.845 4.480 -0.000 0.000 0.294 5 M C -2.145 173.650 176.300 -0.842 0.000 1.158 5 M CA -0.550 54.250 55.300 -0.835 0.000 0.899 5 M CB 2.389 34.056 32.600 -1.555 0.000 1.687 5 M HN 0.783 nan 8.290 nan 0.000 0.455 6 H N 4.361 123.316 119.070 -0.192 0.000 2.782 6 H HA 0.562 5.118 4.556 -0.000 0.000 0.347 6 H C -1.685 173.601 175.328 -0.070 0.000 1.038 6 H CA -0.641 55.343 56.048 -0.107 0.000 1.255 6 H CB 2.370 32.093 29.762 -0.064 0.000 1.623 6 H HN 0.691 nan 8.280 nan 0.000 0.525 7 L N 2.957 124.209 121.223 0.048 0.000 2.385 7 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 7 L C -1.097 175.800 176.870 0.044 0.000 0.990 7 L CA -0.438 54.456 54.840 0.090 0.000 0.821 7 L CB 1.987 44.115 42.059 0.116 0.000 1.279 7 L HN 0.522 nan 8.230 nan 0.000 0.412 8 Q N 4.928 124.772 119.800 0.073 0.000 2.337 8 Q HA 0.760 5.100 4.340 -0.000 0.000 0.270 8 Q C -1.393 174.657 176.000 0.083 0.000 1.043 8 Q CA -0.173 55.592 55.803 -0.063 0.000 0.794 8 Q CB 2.253 30.971 28.738 -0.034 0.000 1.281 8 Q HN 0.547 nan 8.270 nan 0.000 0.446 9 F N -2.282 117.717 119.950 0.082 0.000 2.715 9 F HA 0.784 5.311 4.527 -0.000 0.000 0.318 9 F C -0.550 175.252 175.800 0.003 0.000 1.141 9 F CA -1.424 56.611 58.000 0.059 0.000 0.950 9 F CB 0.713 39.799 39.000 0.143 0.000 1.374 9 F HN 0.257 nan 8.300 nan 0.000 0.477 10 S N 0.249 116.132 115.700 0.304 0.000 2.580 10 S HA 0.537 5.007 4.470 -0.000 0.000 0.274 10 S C 0.194 174.913 174.600 0.199 0.000 1.329 10 S CA -0.152 58.122 58.200 0.122 0.000 1.036 10 S CB 1.128 64.351 63.200 0.038 0.000 0.919 10 S HN 0.961 nan 8.310 nan 0.000 0.515 11 A N 3.989 126.819 122.820 0.016 0.000 2.981 11 A HA 0.270 4.590 4.320 -0.000 0.000 0.280 11 A C 0.416 178.039 177.584 0.064 0.000 1.743 11 A CA -0.202 51.871 52.037 0.060 0.000 1.430 11 A CB -0.492 18.445 19.000 -0.105 0.000 1.085 11 A HN 0.685 nan 8.150 nan 0.000 0.597 12 R N 0.803 121.358 120.500 0.092 0.000 2.686 12 R HA 0.341 4.681 4.340 -0.000 0.000 0.286 12 R C 0.969 177.284 176.300 0.025 0.000 0.969 12 R CA -0.031 56.088 56.100 0.031 0.000 0.898 12 R CB 1.716 32.012 30.300 -0.006 0.000 1.183 12 R HN 0.590 nan 8.270 nan 0.000 0.456 13 S N 1.280 116.987 115.700 0.012 0.000 2.400 13 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 13 S C 1.182 175.774 174.600 -0.015 0.000 1.025 13 S CA 1.351 59.554 58.200 0.006 0.000 0.993 13 S CB -0.176 63.024 63.200 -0.000 0.000 0.808 13 S HN 0.611 nan 8.310 nan 0.000 0.478 14 E N 2.348 122.528 120.200 -0.033 0.000 2.118 14 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 14 E C 1.595 178.157 176.600 -0.063 0.000 0.992 14 E CA 1.097 57.468 56.400 -0.047 0.000 0.804 14 E CB -0.396 29.263 29.700 -0.068 0.000 0.741 14 E HN 0.458 nan 8.360 nan 0.000 0.458 15 N N 0.858 119.491 118.700 -0.112 0.000 2.550 15 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 15 N C 1.022 176.413 175.510 -0.198 0.000 1.110 15 N CA 0.580 53.496 53.050 -0.225 0.000 0.912 15 N CB 0.044 38.242 38.487 -0.482 0.000 0.968 15 N HN 0.407 nan 8.380 nan 0.000 0.448 16 E N 0.084 120.246 120.200 -0.064 0.000 2.072 16 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 16 E C 1.844 178.434 176.600 -0.017 0.000 0.985 16 E CA 1.187 57.580 56.400 -0.011 0.000 0.801 16 E CB -0.081 29.632 29.700 0.021 0.000 0.750 16 E HN 0.283 nan 8.360 nan 0.000 0.452 17 S N 0.699 116.396 115.700 -0.005 0.000 2.368 17 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 17 S C 1.918 176.526 174.600 0.014 0.000 1.029 17 S CA 0.697 58.902 58.200 0.008 0.000 0.988 17 S CB -0.361 62.849 63.200 0.017 0.000 0.838 17 S HN 0.320 nan 8.310 nan 0.000 0.462 18 F N 2.938 122.792 119.950 -0.160 0.000 2.065 18 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 18 F C 2.448 178.151 175.800 -0.161 0.000 1.112 18 F CA 1.328 59.216 58.000 -0.187 0.000 1.212 18 F CB -1.206 37.607 39.000 -0.312 0.000 0.975 18 F HN 0.309 nan 8.300 nan 0.000 0.476 19 A N 0.599 123.185 122.820 -0.390 0.000 1.902 19 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 19 A C 2.404 179.883 177.584 -0.175 0.000 1.181 19 A CA 1.561 53.412 52.037 -0.310 0.000 0.623 19 A CB -0.742 18.257 19.000 -0.002 0.000 0.818 19 A HN 0.457 nan 8.150 nan 0.000 0.443 20 R N -0.670 119.772 120.500 -0.096 0.000 2.083 20 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 20 R C 2.097 178.358 176.300 -0.065 0.000 1.137 20 R CA 1.643 57.717 56.100 -0.043 0.000 0.951 20 R CB -0.636 29.657 30.300 -0.011 0.000 0.851 20 R HN 0.413 nan 8.270 nan 0.000 0.434 21 V N 0.398 120.254 119.914 -0.097 0.000 2.295 21 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 21 V C 2.246 178.274 176.094 -0.111 0.000 1.049 21 V CA 2.218 64.471 62.300 -0.079 0.000 1.024 21 V CB -0.605 31.188 31.823 -0.050 0.000 0.648 21 V HN 0.424 nan 8.190 nan 0.000 0.447 22 T N 0.094 114.497 114.554 -0.252 0.000 2.622 22 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 22 T C 1.949 176.604 174.700 -0.076 0.000 1.047 22 T CA 1.883 63.843 62.100 -0.233 0.000 1.159 22 T CB -0.357 68.224 68.868 -0.477 0.000 0.863 22 T HN 0.251 nan 8.240 nan 0.000 0.422 23 V N 1.754 121.627 119.914 -0.068 0.000 2.287 23 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 23 V C 2.899 179.037 176.094 0.073 0.000 1.053 23 V CA 1.774 64.092 62.300 0.031 0.000 1.027 23 V CB -1.289 30.550 31.823 0.027 0.000 0.646 23 V HN 0.560 nan 8.190 nan 0.000 0.447 24 A N -0.047 122.790 122.820 0.027 0.000 1.908 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 24 A C 2.432 180.034 177.584 0.032 0.000 1.181 24 A CA 2.362 54.414 52.037 0.025 0.000 0.627 24 A CB -0.836 18.168 19.000 0.006 0.000 0.818 24 A HN 0.602 nan 8.150 nan 0.000 0.445 25 A N -1.408 121.436 122.820 0.039 0.000 1.877 25 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 25 A C 2.046 179.674 177.584 0.072 0.000 1.186 25 A CA 1.650 53.714 52.037 0.046 0.000 0.620 25 A CB -0.742 18.288 19.000 0.051 0.000 0.822 25 A HN 0.603 nan 8.150 nan 0.000 0.443 26 F N 0.444 120.376 119.950 -0.031 0.000 2.171 26 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 26 F C 2.056 177.846 175.800 -0.017 0.000 1.090 26 F CA 1.684 59.670 58.000 -0.024 0.000 1.293 26 F CB 0.001 38.982 39.000 -0.032 0.000 1.013 26 F HN 0.023 nan 8.300 nan 0.000 0.486 27 V N -0.212 119.700 119.914 -0.003 0.000 3.541 27 V HA -0.014 4.106 4.120 -0.000 0.000 0.267 27 V C 2.351 178.395 176.094 -0.085 0.000 1.213 27 V CA 0.929 63.191 62.300 -0.063 0.000 1.149 27 V CB -0.918 30.919 31.823 0.024 0.000 0.822 27 V HN 0.395 nan 8.190 nan 0.000 0.462 28 A N -0.252 122.524 122.820 -0.074 0.000 1.972 28 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 28 A C 2.083 179.614 177.584 -0.088 0.000 1.169 28 A CA 1.389 53.389 52.037 -0.062 0.000 0.635 28 A CB -0.375 18.600 19.000 -0.041 0.000 0.810 28 A HN 0.597 nan 8.150 nan 0.000 0.446 29 Q N -0.565 119.149 119.800 -0.144 0.000 2.449 29 Q HA -0.072 4.268 4.340 -0.000 0.000 0.214 29 Q C 0.986 176.914 176.000 -0.120 0.000 0.986 29 Q CA 0.810 56.521 55.803 -0.153 0.000 0.893 29 Q CB -0.323 28.263 28.738 -0.252 0.000 0.940 29 Q HN 0.677 nan 8.270 nan 0.000 0.477 30 L N 0.251 121.410 121.223 -0.105 0.000 2.700 30 L HA 0.099 4.439 4.340 -0.000 0.000 0.234 30 L C -0.267 176.571 176.870 -0.054 0.000 1.156 30 L CA -0.367 54.428 54.840 -0.075 0.000 0.946 30 L CB 0.140 42.159 42.059 -0.066 0.000 1.216 30 L HN 0.097 nan 8.230 nan 0.000 0.493 31 D N 2.082 122.450 120.400 -0.053 0.000 2.886 31 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 31 D C -2.070 174.210 176.300 -0.034 0.000 1.227 31 D CA 0.402 54.378 54.000 -0.040 0.000 0.746 31 D CB -0.121 40.658 40.800 -0.035 0.000 0.935 31 D HN 0.264 nan 8.370 nan 0.000 0.399 32 P HA 0.226 nan 4.420 nan 0.000 0.285 32 P C 0.042 177.324 177.300 -0.030 0.000 1.285 32 P CA -0.464 62.618 63.100 -0.030 0.000 0.854 32 P CB 0.921 32.604 31.700 -0.028 0.000 1.180 33 T N 1.303 115.837 114.554 -0.032 0.000 2.791 33 T HA 0.008 4.358 4.350 -0.000 0.000 0.323 33 T C 1.763 176.439 174.700 -0.040 0.000 1.082 33 T CA -0.039 62.039 62.100 -0.036 0.000 1.084 33 T CB -0.029 68.814 68.868 -0.042 0.000 0.992 33 T HN 0.305 nan 8.240 nan 0.000 0.547 34 M N 0.974 120.551 119.600 -0.039 0.000 2.200 34 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 34 M C 1.870 178.135 176.300 -0.057 0.000 1.066 34 M CA 1.381 56.658 55.300 -0.039 0.000 1.127 34 M CB -1.043 31.538 32.600 -0.032 0.000 1.379 34 M HN 0.564 nan 8.290 nan 0.000 0.420 35 D N 0.282 120.639 120.400 -0.072 0.000 2.097 35 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 35 D C 1.879 178.094 176.300 -0.142 0.000 0.989 35 D CA 1.149 55.080 54.000 -0.115 0.000 0.827 35 D CB -0.137 40.593 40.800 -0.117 0.000 0.966 35 D HN 0.490 nan 8.370 nan 0.000 0.456 36 E N 0.335 120.474 120.200 -0.101 0.000 2.085 36 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 36 E C 2.168 178.727 176.600 -0.068 0.000 0.994 36 E CA 0.436 56.784 56.400 -0.087 0.000 0.801 36 E CB -0.079 29.590 29.700 -0.052 0.000 0.743 36 E HN 0.112 nan 8.360 nan 0.000 0.453 37 L N 0.956 122.148 121.223 -0.052 0.000 2.056 37 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 37 L C 2.319 179.171 176.870 -0.029 0.000 1.078 37 L CA 1.853 56.675 54.840 -0.030 0.000 0.749 37 L CB -0.692 41.352 42.059 -0.024 0.000 0.901 37 L HN 0.011 nan 8.230 nan 0.000 0.433 38 T N -0.629 113.893 114.554 -0.052 0.000 2.746 38 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 38 T C 1.720 176.393 174.700 -0.045 0.000 1.039 38 T CA 1.688 63.763 62.100 -0.043 0.000 1.142 38 T CB -0.117 68.713 68.868 -0.064 0.000 0.866 38 T HN 0.425 nan 8.240 nan 0.000 0.444 39 E N 0.314 120.412 120.200 -0.171 0.000 2.051 39 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 39 E C 2.154 178.807 176.600 0.089 0.000 0.991 39 E CA 0.986 57.245 56.400 -0.236 0.000 0.799 39 E CB -0.212 29.218 29.700 -0.450 0.000 0.748 39 E HN 0.454 nan 8.360 nan 0.000 0.449 40 I N 0.980 121.572 120.570 0.035 0.000 2.394 40 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 40 I C 2.270 178.436 176.117 0.082 0.000 1.136 40 I CA 0.974 62.317 61.300 0.071 0.000 1.425 40 I CB -0.066 37.958 38.000 0.041 0.000 1.079 40 I HN 0.040 nan 8.210 nan 0.000 0.425 41 K N 0.046 120.485 120.400 0.064 0.000 2.057 41 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 41 K C 2.103 178.757 176.600 0.090 0.000 1.050 41 K CA 1.708 58.031 56.287 0.060 0.000 0.935 41 K CB -0.395 32.128 32.500 0.039 0.000 0.715 41 K HN 0.297 nan 8.250 nan 0.000 0.439 42 T N 1.755 116.396 114.554 0.145 0.000 2.622 42 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 42 T C 2.129 176.909 174.700 0.133 0.000 1.047 42 T CA 1.585 63.792 62.100 0.178 0.000 1.159 42 T CB -0.419 68.671 68.868 0.371 0.000 0.863 42 T HN -0.078 nan 8.240 nan 0.000 0.422 43 V N 1.297 121.320 119.914 0.181 0.000 2.278 43 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 43 V C 2.685 178.823 176.094 0.074 0.000 1.062 43 V CA 1.580 63.947 62.300 0.112 0.000 1.038 43 V CB -0.862 31.052 31.823 0.153 0.000 0.646 43 V HN 0.320 nan 8.190 nan 0.000 0.447 44 V N -0.682 119.281 119.914 0.082 0.000 2.407 44 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 44 V C 2.632 178.766 176.094 0.066 0.000 1.055 44 V CA 2.337 64.680 62.300 0.072 0.000 1.049 44 V CB -0.562 31.300 31.823 0.065 0.000 0.662 44 V HN 0.616 nan 8.190 nan 0.000 0.455 45 S N -0.789 114.945 115.700 0.056 0.000 2.348 45 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 45 S C 2.042 176.659 174.600 0.028 0.000 1.033 45 S CA 1.500 59.727 58.200 0.045 0.000 1.010 45 S CB -0.238 62.986 63.200 0.040 0.000 0.891 45 S HN 0.626 nan 8.310 nan 0.000 0.442 46 E N 1.386 121.588 120.200 0.004 0.000 2.070 46 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 46 E C 2.357 178.924 176.600 -0.055 0.000 1.004 46 E CA 1.371 57.744 56.400 -0.045 0.000 0.805 46 E CB -0.844 28.805 29.700 -0.086 0.000 0.744 46 E HN 0.585 nan 8.360 nan 0.000 0.451 47 A N 0.976 123.782 122.820 -0.023 0.000 1.873 47 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 47 A C 2.669 180.272 177.584 0.032 0.000 1.186 47 A CA 1.485 53.513 52.037 -0.015 0.000 0.616 47 A CB -0.708 18.304 19.000 0.020 0.000 0.823 47 A HN 0.134 nan 8.150 nan 0.000 0.442 48 V N -0.092 119.871 119.914 0.082 0.000 2.343 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 48 V C 2.752 178.926 176.094 0.133 0.000 1.051 48 V CA 2.496 64.888 62.300 0.154 0.000 1.036 48 V CB -1.335 30.632 31.823 0.240 0.000 0.654 48 V HN 0.609 nan 8.190 nan 0.000 0.451 49 T N 0.332 114.936 114.554 0.083 0.000 2.652 49 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 49 T C 1.871 176.611 174.700 0.067 0.000 1.039 49 T CA 1.760 63.897 62.100 0.062 0.000 1.153 49 T CB -0.444 68.440 68.868 0.027 0.000 0.863 49 T HN 0.426 nan 8.240 nan 0.000 0.428 50 N N 1.556 120.293 118.700 0.060 0.000 2.036 50 N HA -0.118 4.622 4.740 -0.000 0.000 0.195 50 N C 2.147 177.730 175.510 0.120 0.000 1.037 50 N CA 1.612 54.739 53.050 0.128 0.000 0.855 50 N CB -0.750 37.715 38.487 -0.036 0.000 1.033 50 N HN 0.447 nan 8.380 nan 0.000 0.423 51 A N 1.057 123.924 122.820 0.079 0.000 1.940 51 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 51 A C 2.382 180.061 177.584 0.159 0.000 1.176 51 A CA 1.050 53.129 52.037 0.069 0.000 0.631 51 A CB -0.580 18.475 19.000 0.091 0.000 0.814 51 A HN 0.253 nan 8.150 nan 0.000 0.446 52 I N -0.003 120.680 120.570 0.189 0.000 2.193 52 I HA -0.175 3.994 4.170 -0.000 0.000 0.240 52 I C 2.496 178.682 176.117 0.114 0.000 1.084 52 I CA 1.676 63.103 61.300 0.212 0.000 1.365 52 I CB -0.336 37.758 38.000 0.157 0.000 1.064 52 I HN 0.543 nan 8.210 nan 0.000 0.410 53 I N -2.068 118.503 120.570 0.001 0.000 2.617 53 I HA -0.148 4.022 4.170 -0.000 0.000 0.256 53 I C 2.299 178.266 176.117 -0.250 0.000 1.167 53 I CA 1.518 62.731 61.300 -0.145 0.000 1.469 53 I CB -0.501 37.340 38.000 -0.265 0.000 1.098 53 I HN 0.248 nan 8.210 nan 0.000 0.436 54 H N 1.187 120.263 119.070 0.010 0.000 2.393 54 H HA 0.272 4.828 4.556 0.000 0.000 0.307 54 H C 2.392 177.695 175.328 -0.042 0.000 1.038 54 H CA 1.145 57.187 56.048 -0.009 0.000 1.351 54 H CB -0.360 29.393 29.762 -0.015 0.000 1.464 54 H HN 0.381 nan 8.280 nan 0.000 0.575 55 G N 0.143 108.960 108.800 0.028 0.000 2.459 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 55 G C 0.799 175.507 174.900 -0.320 0.000 1.183 55 G CA 0.819 45.784 45.100 -0.225 0.000 0.776 55 G HN 0.392 nan 8.290 nan 0.000 0.552 56 Y N 0.268 120.589 120.300 0.035 0.000 2.584 56 Y HA 0.263 4.813 4.550 0.000 0.000 0.254 56 Y C 0.710 176.615 175.900 0.009 0.000 1.177 56 Y CA -0.711 57.402 58.100 0.021 0.000 1.216 56 Y CB 0.184 38.655 38.460 0.019 0.000 1.172 56 Y HN 0.065 nan 8.280 nan 0.000 0.529 57 N N 2.231 120.996 118.700 0.107 0.000 2.699 57 N HA -0.296 4.444 4.740 -0.000 0.000 0.256 57 N C -0.542 175.001 175.510 0.054 0.000 0.993 57 N CA 1.226 54.306 53.050 0.050 0.000 0.759 57 N CB -1.321 37.193 38.487 0.046 0.000 0.906 57 N HN 0.635 nan 8.380 nan 0.000 0.541 58 N N -1.552 117.186 118.700 0.064 0.000 2.708 58 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 58 N C -0.451 175.083 175.510 0.040 0.000 1.123 58 N CA 1.372 54.449 53.050 0.045 0.000 0.739 58 N CB -0.804 37.688 38.487 0.008 0.000 1.113 58 N HN 0.647 nan 8.380 nan 0.000 0.561 59 D N 1.416 121.855 120.400 0.065 0.000 2.339 59 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 59 D C -0.989 175.282 176.300 -0.048 0.000 1.183 59 D CA -2.022 51.990 54.000 0.019 0.000 0.859 59 D CB 0.901 41.729 40.800 0.047 0.000 1.067 59 D HN 0.092 nan 8.370 nan 0.000 0.484 60 P HA -0.113 nan 4.420 nan 0.000 0.234 60 P C 0.207 177.441 177.300 -0.111 0.000 1.162 60 P CA 0.483 63.543 63.100 -0.067 0.000 0.759 60 P CB 0.380 32.057 31.700 -0.037 0.000 0.813 61 N N -0.193 118.426 118.700 -0.135 0.000 2.336 61 N HA 0.041 4.781 4.740 -0.000 0.000 0.189 61 N C 1.228 176.573 175.510 -0.276 0.000 1.113 61 N CA 0.266 53.228 53.050 -0.146 0.000 0.858 61 N CB 0.084 38.518 38.487 -0.087 0.000 0.970 61 N HN 0.165 nan 8.380 nan 0.000 0.471 62 G N 0.701 109.172 108.800 -0.549 0.000 2.503 62 G HA2 0.366 4.326 3.960 -0.000 0.000 0.257 62 G HA3 0.366 4.326 3.960 -0.000 0.000 0.257 62 G C -0.143 174.297 174.900 -0.765 0.000 1.214 62 G CA -0.268 44.089 45.100 -1.238 0.000 0.839 62 G HN 0.046 nan 8.290 nan 0.000 0.559 63 I N 2.346 122.632 120.570 -0.472 0.000 2.371 63 I HA 0.152 4.322 4.170 -0.000 0.000 0.282 63 I C 0.326 176.394 176.117 -0.081 0.000 1.031 63 I CA -0.623 60.566 61.300 -0.185 0.000 1.180 63 I CB 0.865 38.808 38.000 -0.094 0.000 1.336 63 I HN 0.014 nan 8.210 nan 0.000 0.467 64 V N 5.466 125.263 119.914 -0.195 0.000 2.715 64 V HA 0.198 4.318 4.120 -0.000 0.000 0.299 64 V C 0.747 176.551 176.094 -0.483 0.000 1.054 64 V CA 0.133 62.271 62.300 -0.270 0.000 1.077 64 V CB 1.228 32.813 31.823 -0.396 0.000 0.972 64 V HN 0.783 nan 8.190 nan 0.000 0.484 65 S N 5.229 120.766 115.700 -0.272 0.000 2.659 65 S HA 0.653 5.123 4.470 -0.000 0.000 0.312 65 S C -0.548 173.971 174.600 -0.135 0.000 1.114 65 S CA -0.375 57.700 58.200 -0.208 0.000 1.063 65 S CB 0.902 64.043 63.200 -0.098 0.000 0.996 65 S HN 0.508 nan 8.310 nan 0.000 0.478 66 I N 2.905 123.408 120.570 -0.112 0.000 2.493 66 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 66 I C -0.152 175.964 176.117 -0.003 0.000 0.998 66 I CA -0.526 60.757 61.300 -0.028 0.000 1.137 66 I CB 2.082 40.098 38.000 0.027 0.000 1.310 66 I HN 0.654 nan 8.210 nan 0.000 0.445 67 S N 4.687 120.386 115.700 -0.001 0.000 2.689 67 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 67 S C -1.101 173.451 174.600 -0.080 0.000 1.176 67 S CA -0.702 57.458 58.200 -0.067 0.000 1.014 67 S CB 1.279 64.574 63.200 0.157 0.000 1.071 67 S HN 0.248 nan 8.310 nan 0.000 0.478 68 V N 4.552 124.362 119.914 -0.173 0.000 2.483 68 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 68 V C -0.294 175.821 176.094 0.035 0.000 1.035 68 V CA -0.664 61.632 62.300 -0.007 0.000 0.896 68 V CB 1.418 33.297 31.823 0.093 0.000 0.986 68 V HN 0.944 nan 8.190 nan 0.000 0.447 69 I N 5.924 126.599 120.570 0.175 0.000 2.447 69 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 69 I C -0.540 175.730 176.117 0.255 0.000 1.023 69 I CA -0.471 60.957 61.300 0.214 0.000 1.083 69 I CB 1.787 39.878 38.000 0.152 0.000 1.245 69 I HN 0.605 nan 8.210 nan 0.000 0.434 70 I N 3.263 123.971 120.570 0.229 0.000 2.441 70 I HA 0.745 4.915 4.170 -0.000 0.000 0.295 70 I C -0.704 175.457 176.117 0.074 0.000 0.994 70 I CA -0.313 61.053 61.300 0.110 0.000 1.144 70 I CB 2.017 40.006 38.000 -0.018 0.000 1.314 70 I HN 0.645 nan 8.210 nan 0.000 0.445 71 E N 5.109 125.349 120.200 0.065 0.000 2.406 71 E HA 0.134 4.484 4.350 -0.000 0.000 0.297 71 E C -1.413 175.195 176.600 0.014 0.000 0.917 71 E CA -0.484 55.942 56.400 0.043 0.000 0.795 71 E CB 1.160 30.904 29.700 0.074 0.000 1.285 71 E HN 0.827 nan 8.360 nan 0.000 0.400 72 D N 3.551 123.944 120.400 -0.012 0.000 2.689 72 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 72 D C 0.773 177.036 176.300 -0.062 0.000 1.148 72 D CA 1.954 55.933 54.000 -0.035 0.000 0.656 72 D CB -1.361 39.418 40.800 -0.035 0.000 1.050 72 D HN 1.069 nan 8.370 nan 0.000 0.426 73 G N -1.997 106.772 108.800 -0.052 0.000 2.212 73 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 73 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 73 G C 0.466 175.334 174.900 -0.054 0.000 0.978 73 G CA 1.060 46.125 45.100 -0.059 0.000 0.632 73 G HN 1.339 nan 8.290 nan 0.000 0.537 74 V N -1.618 118.267 119.914 -0.049 0.000 2.630 74 V HA 0.902 5.022 4.120 -0.000 0.000 0.305 74 V C 0.204 176.293 176.094 -0.007 0.000 1.046 74 V CA -0.988 61.302 62.300 -0.016 0.000 0.934 74 V CB 2.271 34.072 31.823 -0.036 0.000 1.003 74 V HN 0.628 nan 8.190 nan 0.000 0.451 75 V N 4.655 124.550 119.914 -0.032 0.000 2.459 75 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 75 V C -0.488 175.548 176.094 -0.097 0.000 1.029 75 V CA -0.387 61.911 62.300 -0.003 0.000 0.874 75 V CB 1.313 33.156 31.823 0.033 0.000 0.985 75 V HN 0.997 nan 8.190 nan 0.000 0.438 76 H N 4.854 123.990 119.070 0.111 0.000 2.718 76 H HA 0.423 4.979 4.556 -0.000 0.000 0.295 76 H C -0.796 174.599 175.328 0.113 0.000 1.051 76 H CA -0.483 55.635 56.048 0.116 0.000 1.260 76 H CB 1.896 31.725 29.762 0.112 0.000 1.403 76 H HN 0.447 nan 8.280 nan 0.000 0.488 77 L N 3.305 124.642 121.223 0.190 0.000 2.309 77 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 77 L C -0.268 176.685 176.870 0.138 0.000 1.036 77 L CA -0.022 54.902 54.840 0.140 0.000 0.806 77 L CB 1.672 43.795 42.059 0.105 0.000 1.220 77 L HN 0.374 nan 8.230 nan 0.000 0.429 78 T N 4.372 118.977 114.554 0.085 0.000 2.937 78 T HA 0.558 4.908 4.350 -0.000 0.000 0.297 78 T C -1.149 173.534 174.700 -0.029 0.000 0.991 78 T CA -0.385 61.724 62.100 0.015 0.000 0.990 78 T CB 1.444 70.339 68.868 0.045 0.000 0.991 78 T HN 0.330 nan 8.240 nan 0.000 0.440 79 V N 4.190 124.062 119.914 -0.071 0.000 2.409 79 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 79 V C 0.107 176.142 176.094 -0.098 0.000 1.020 79 V CA -0.803 61.465 62.300 -0.053 0.000 0.848 79 V CB 1.613 33.431 31.823 -0.008 0.000 0.990 79 V HN 0.709 nan 8.190 nan 0.000 0.430 80 R N 3.116 123.564 120.500 -0.086 0.000 2.795 80 R HA 0.705 5.045 4.340 -0.000 0.000 0.275 80 R C -1.894 174.377 176.300 -0.049 0.000 0.981 80 R CA -0.505 55.542 56.100 -0.088 0.000 0.917 80 R CB 2.503 32.748 30.300 -0.092 0.000 1.202 80 R HN 0.992 nan 8.270 nan 0.000 0.469 81 D N 0.602 120.970 120.400 -0.053 0.000 2.753 81 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 81 D C -0.984 175.270 176.300 -0.077 0.000 1.213 81 D CA -0.719 53.258 54.000 -0.038 0.000 0.833 81 D CB 1.573 42.264 40.800 -0.182 0.000 1.607 81 D HN 0.271 nan 8.370 nan 0.000 0.463 82 E N 1.303 121.509 120.200 0.010 0.000 2.364 82 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 82 E C 0.415 176.968 176.600 -0.077 0.000 1.398 82 E CA -0.403 56.000 56.400 0.005 0.000 1.721 82 E CB 0.566 30.317 29.700 0.085 0.000 1.525 82 E HN 0.565 nan 8.360 nan 0.000 0.446 83 G N -0.323 108.291 108.800 -0.309 0.000 2.782 83 G HA2 0.182 4.142 3.960 -0.000 0.000 0.201 83 G HA3 0.182 4.142 3.960 -0.000 0.000 0.201 83 G C 1.027 175.824 174.900 -0.171 0.000 1.374 83 G CA -0.484 44.375 45.100 -0.401 0.000 1.039 83 G HN 0.125 nan 8.290 nan 0.000 0.576 84 V N 0.387 120.214 119.914 -0.145 0.000 2.392 84 V HA 0.194 4.314 4.120 -0.000 0.000 0.249 84 V C 1.659 177.731 176.094 -0.036 0.000 1.059 84 V CA 2.526 64.794 62.300 -0.055 0.000 1.051 84 V CB -1.054 30.755 31.823 -0.022 0.000 0.658 84 V HN 1.859 nan 8.190 nan 0.000 0.455 85 G N -0.766 108.005 108.800 -0.048 0.000 2.707 85 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 85 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 85 G C -0.758 174.142 174.900 0.001 0.000 1.315 85 G CA -0.269 44.817 45.100 -0.024 0.000 0.832 85 G HN 0.352 nan 8.290 nan 0.000 0.573 86 I N 1.941 122.513 120.570 0.004 0.000 2.382 86 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 86 I C -1.357 174.756 176.117 -0.006 0.000 1.007 86 I CA -2.128 59.179 61.300 0.012 0.000 1.142 86 I CB 2.188 40.200 38.000 0.019 0.000 1.289 86 I HN 0.337 nan 8.210 nan 0.000 0.453 87 P HA -0.146 nan 4.420 nan 0.000 0.213 87 P C 0.152 177.432 177.300 -0.034 0.000 1.170 87 P CA 1.346 64.441 63.100 -0.009 0.000 0.898 87 P CB 0.243 31.949 31.700 0.008 0.000 0.787 88 D N -1.097 119.268 120.400 -0.058 0.000 2.438 88 D HA 0.159 4.799 4.640 -0.000 0.000 0.257 88 D C 1.091 177.301 176.300 -0.151 0.000 1.148 88 D CA -0.309 53.629 54.000 -0.102 0.000 0.902 88 D CB 0.476 41.203 40.800 -0.122 0.000 1.062 88 D HN -0.067 nan 8.370 nan 0.000 0.518 89 I N 1.671 122.161 120.570 -0.135 0.000 2.286 89 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 89 I C 2.167 178.133 176.117 -0.251 0.000 1.115 89 I CA 0.696 61.887 61.300 -0.182 0.000 1.392 89 I CB 0.200 38.104 38.000 -0.159 0.000 1.065 89 I HN 0.333 nan 8.210 nan 0.000 0.418 90 E N 0.607 120.682 120.200 -0.208 0.000 2.110 90 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 90 E C 1.951 178.394 176.600 -0.262 0.000 0.988 90 E CA 1.176 57.451 56.400 -0.209 0.000 0.804 90 E CB -0.128 29.483 29.700 -0.149 0.000 0.745 90 E HN 0.533 nan 8.360 nan 0.000 0.458 91 E N 0.240 120.243 120.200 -0.328 0.000 2.047 91 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 91 E C 1.942 178.056 176.600 -0.809 0.000 0.987 91 E CA 0.921 57.009 56.400 -0.520 0.000 0.799 91 E CB -0.045 29.318 29.700 -0.561 0.000 0.752 91 E HN 0.160 nan 8.360 nan 0.000 0.449 92 A N 1.174 123.577 122.820 -0.694 0.000 2.076 92 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 92 A C 2.002 179.548 177.584 -0.063 0.000 1.160 92 A CA 1.235 53.034 52.037 -0.397 0.000 0.653 92 A CB -0.455 18.518 19.000 -0.045 0.000 0.801 92 A HN 0.204 nan 8.150 nan 0.000 0.455 93 R N -0.127 120.229 120.500 -0.240 0.000 2.236 93 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 93 R C 0.138 176.426 176.300 -0.020 0.000 1.036 93 R CA 0.179 56.167 56.100 -0.187 0.000 1.001 93 R CB -0.108 30.010 30.300 -0.303 0.000 0.896 93 R HN 0.669 nan 8.270 nan 0.000 0.464 94 Q N 2.892 122.667 119.800 -0.042 0.000 2.263 94 Q HA 0.067 4.407 4.340 -0.000 0.000 0.289 94 Q C -2.120 173.954 176.000 0.123 0.000 1.061 94 Q CA -1.579 54.240 55.803 0.028 0.000 0.927 94 Q CB 0.149 28.900 28.738 0.023 0.000 1.154 94 Q HN 0.051 nan 8.270 nan 0.000 0.378 95 P HA -0.146 nan 4.420 nan 0.000 0.266 95 P C 0.398 177.766 177.300 0.113 0.000 1.193 95 P CA 0.503 63.658 63.100 0.092 0.000 0.770 95 P CB 0.591 32.323 31.700 0.053 0.000 0.836 96 L N -2.357 118.922 121.223 0.094 0.000 5.188 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.431 96 L C 0.813 177.730 176.870 0.079 0.000 1.017 96 L CA 0.427 55.306 54.840 0.066 0.000 1.195 96 L CB -2.103 39.984 42.059 0.046 0.000 1.860 96 L HN 0.340 nan 8.230 nan 0.000 0.691 97 F N 1.715 121.679 119.950 0.022 0.000 2.471 97 F HA 0.489 5.016 4.527 -0.000 0.000 0.353 97 F C 0.684 176.496 175.800 0.020 0.000 1.113 97 F CA 1.128 59.141 58.000 0.022 0.000 1.262 97 F CB 1.250 40.265 39.000 0.025 0.000 1.146 97 F HN -0.053 nan 8.300 nan 0.000 0.578 98 T N 2.426 116.372 114.554 -1.013 0.000 2.840 98 T HA 0.313 4.663 4.350 -0.000 0.000 0.317 98 T C 0.103 174.383 174.700 -0.700 0.000 1.401 98 T CA 0.010 61.755 62.100 -0.590 0.000 1.028 98 T CB 1.271 70.011 68.868 -0.214 0.000 1.317 98 T HN 0.763 nan 8.240 nan 0.000 0.495 99 T N -0.202 114.195 114.554 -0.262 0.000 3.085 99 T HA 0.414 4.764 4.350 -0.000 0.000 0.264 99 T C 0.272 174.962 174.700 -0.017 0.000 1.019 99 T CA -0.313 61.713 62.100 -0.124 0.000 0.910 99 T CB -0.121 68.770 68.868 0.039 0.000 1.059 99 T HN 0.556 nan 8.240 nan 0.000 0.542 100 K N 1.819 122.222 120.400 0.005 0.000 3.301 100 K HA 0.249 4.569 4.320 -0.000 0.000 0.170 100 K C -2.397 174.191 176.600 -0.019 0.000 1.061 100 K CA -1.431 54.865 56.287 0.014 0.000 0.807 100 K CB 1.722 34.250 32.500 0.048 0.000 0.889 100 K HN 0.070 nan 8.250 nan 0.000 0.564 101 P HA -0.160 nan 4.420 nan 0.000 0.223 101 P C 0.237 177.516 177.300 -0.035 0.000 1.151 101 P CA 1.221 64.290 63.100 -0.052 0.000 0.787 101 P CB 0.329 31.985 31.700 -0.074 0.000 0.788 102 E N 0.069 120.250 120.200 -0.031 0.000 2.516 102 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 102 E C 1.240 177.826 176.600 -0.023 0.000 1.069 102 E CA 0.509 56.894 56.400 -0.024 0.000 0.876 102 E CB -0.854 28.834 29.700 -0.020 0.000 0.843 102 E HN 0.352 nan 8.360 nan 0.000 0.530 103 L N 0.287 121.495 121.223 -0.026 0.000 3.141 103 L HA 0.304 4.644 4.340 -0.000 0.000 0.267 103 L C -0.335 176.520 176.870 -0.026 0.000 1.281 103 L CA -0.289 54.533 54.840 -0.029 0.000 1.037 103 L CB -0.438 41.596 42.059 -0.042 0.000 1.407 103 L HN 0.002 nan 8.230 nan 0.000 0.566 104 E N 0.301 120.488 120.200 -0.022 0.000 2.403 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.241 104 E C 0.110 176.700 176.600 -0.016 0.000 1.201 104 E CA 0.341 56.730 56.400 -0.019 0.000 0.721 104 E CB -0.761 28.930 29.700 -0.016 0.000 1.245 104 E HN 0.287 nan 8.360 nan 0.000 0.392 105 R N -0.035 120.456 120.500 -0.015 0.000 2.265 105 R HA 0.201 4.541 4.340 -0.000 0.000 0.314 105 R C 1.258 177.551 176.300 -0.012 0.000 1.053 105 R CA 0.477 56.575 56.100 -0.002 0.000 0.931 105 R CB 0.883 31.200 30.300 0.028 0.000 1.024 105 R HN 0.218 nan 8.270 nan 0.000 0.457 106 S N 1.927 117.622 115.700 -0.009 0.000 2.496 106 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 106 S C 1.286 175.880 174.600 -0.009 0.000 0.996 106 S CA 0.417 58.610 58.200 -0.012 0.000 0.927 106 S CB 0.080 63.274 63.200 -0.010 0.000 0.774 106 S HN 0.872 nan 8.310 nan 0.000 0.524 107 G N 1.006 109.804 108.800 -0.004 0.000 2.143 107 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 107 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 107 G C 0.572 175.495 174.900 0.039 0.000 0.991 107 G CA 0.554 45.666 45.100 0.021 0.000 0.689 107 G HN 0.425 nan 8.290 nan 0.000 0.522 108 M N 0.248 119.848 119.600 0.001 0.000 2.465 108 M HA 0.204 4.684 4.480 -0.000 0.000 0.249 108 M C 2.475 178.746 176.300 -0.049 0.000 1.130 108 M CA 1.066 56.357 55.300 -0.014 0.000 1.067 108 M CB -0.937 31.644 32.600 -0.032 0.000 1.394 108 M HN 0.300 nan 8.290 nan 0.000 0.483 109 G N 0.635 109.385 108.800 -0.084 0.000 2.672 109 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 109 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 109 G C 1.470 176.287 174.900 -0.138 0.000 1.238 109 G CA 0.982 45.980 45.100 -0.169 0.000 0.791 109 G HN 0.393 nan 8.290 nan 0.000 0.606 110 F N 1.119 121.048 119.950 -0.035 0.000 2.126 110 F HA -0.131 4.396 4.527 0.000 0.000 0.299 110 F C 3.256 179.022 175.800 -0.057 0.000 1.096 110 F CA 1.463 59.440 58.000 -0.039 0.000 1.255 110 F CB -0.393 38.592 39.000 -0.025 0.000 0.997 110 F HN 0.097 nan 8.300 nan 0.000 0.479 111 T N 0.527 115.160 114.554 0.132 0.000 2.833 111 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 111 T C 1.904 176.566 174.700 -0.063 0.000 1.054 111 T CA 1.263 63.385 62.100 0.036 0.000 1.135 111 T CB -0.365 68.514 68.868 0.019 0.000 0.869 111 T HN 0.233 nan 8.240 nan 0.000 0.466 112 I N 0.378 120.855 120.570 -0.154 0.000 2.233 112 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 112 I C 2.564 178.482 176.117 -0.331 0.000 1.093 112 I CA 1.075 62.123 61.300 -0.420 0.000 1.380 112 I CB -0.368 37.332 38.000 -0.499 0.000 1.067 112 I HN 0.218 nan 8.210 nan 0.000 0.413 113 M N 0.446 119.979 119.600 -0.112 0.000 2.082 113 M HA -0.257 4.223 4.480 -0.000 0.000 0.258 113 M C 2.208 178.544 176.300 0.059 0.000 1.071 113 M CA 1.970 57.281 55.300 0.019 0.000 1.103 113 M CB -0.650 32.026 32.600 0.126 0.000 1.307 113 M HN 0.199 nan 8.290 nan 0.000 0.409 114 E N -0.047 120.193 120.200 0.066 0.000 2.267 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 114 E C 1.165 177.801 176.600 0.061 0.000 0.998 114 E CA 1.272 57.706 56.400 0.057 0.000 0.830 114 E CB -0.567 29.157 29.700 0.039 0.000 0.751 114 E HN 0.663 nan 8.360 nan 0.000 0.491 115 N N -0.730 118.005 118.700 0.058 0.000 2.356 115 N HA 0.107 4.847 4.740 -0.000 0.000 0.178 115 N C 1.009 176.722 175.510 0.338 0.000 1.075 115 N CA 0.008 53.139 53.050 0.136 0.000 0.889 115 N CB 0.280 38.830 38.487 0.105 0.000 0.999 115 N HN 0.057 nan 8.380 nan 0.000 0.464 116 F N -0.094 119.869 119.950 0.023 0.000 2.776 116 F HA 0.272 4.799 4.527 -0.000 0.000 0.300 116 F C 0.454 176.260 175.800 0.010 0.000 1.116 116 F CA -0.125 57.885 58.000 0.017 0.000 1.375 116 F CB 0.431 39.443 39.000 0.021 0.000 1.109 116 F HN -0.042 nan 8.300 nan 0.000 0.585 117 M N -0.322 119.394 119.600 0.193 0.000 2.716 117 M HA 0.212 4.692 4.480 -0.000 0.000 0.307 117 M C 0.400 176.724 176.300 0.040 0.000 1.223 117 M CA -0.433 54.924 55.300 0.095 0.000 0.871 117 M CB 1.006 33.662 32.600 0.093 0.000 1.739 117 M HN -0.148 nan 8.290 nan 0.000 0.475 118 D N 0.628 121.015 120.400 -0.022 0.000 2.194 118 D HA -0.009 4.631 4.640 -0.000 0.000 0.204 118 D C 0.259 176.528 176.300 -0.051 0.000 0.964 118 D CA 1.123 55.078 54.000 -0.075 0.000 0.846 118 D CB 0.799 41.474 40.800 -0.209 0.000 0.962 118 D HN 0.610 nan 8.370 nan 0.000 0.490 119 E N -0.004 120.180 120.200 -0.025 0.000 2.343 119 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 119 E C -1.894 174.732 176.600 0.044 0.000 0.910 119 E CA -0.512 55.889 56.400 0.001 0.000 0.757 119 E CB 2.449 32.142 29.700 -0.011 0.000 1.218 119 E HN -0.300 nan 8.360 nan 0.000 0.435 120 V N 4.971 124.914 119.914 0.049 0.000 2.623 120 V HA 0.454 4.574 4.120 -0.000 0.000 0.304 120 V C -0.910 175.224 176.094 0.067 0.000 1.054 120 V CA -0.802 61.546 62.300 0.079 0.000 0.882 120 V CB 1.690 33.559 31.823 0.078 0.000 1.002 120 V HN 0.578 nan 8.190 nan 0.000 0.424 121 I N 5.389 126.036 120.570 0.129 0.000 2.418 121 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 121 I C -0.229 175.987 176.117 0.165 0.000 1.008 121 I CA -0.781 60.597 61.300 0.131 0.000 1.104 121 I CB 1.810 39.913 38.000 0.173 0.000 1.264 121 I HN 0.238 nan 8.210 nan 0.000 0.438 122 V N 6.146 126.086 119.914 0.044 0.000 2.417 122 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 122 V C -0.036 176.076 176.094 0.030 0.000 1.024 122 V CA -0.561 61.746 62.300 0.013 0.000 0.861 122 V CB 2.053 33.784 31.823 -0.153 0.000 0.985 122 V HN 0.588 nan 8.190 nan 0.000 0.436 123 E N 2.418 122.658 120.200 0.067 0.000 2.248 123 E HA 0.769 5.119 4.350 -0.000 0.000 0.267 123 E C -0.879 175.737 176.600 0.027 0.000 0.877 123 E CA -0.339 56.102 56.400 0.069 0.000 0.759 123 E CB 2.307 32.108 29.700 0.168 0.000 1.182 123 E HN 0.613 nan 8.360 nan 0.000 0.418 124 S N 1.704 117.411 115.700 0.011 0.000 2.558 124 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 124 S C -1.795 172.803 174.600 -0.004 0.000 1.143 124 S CA -0.716 57.484 58.200 -0.001 0.000 0.865 124 S CB 1.319 64.517 63.200 -0.004 0.000 1.102 124 S HN 0.487 nan 8.310 nan 0.000 0.454 125 E N 2.939 123.135 120.200 -0.006 0.000 2.241 125 E HA 0.521 4.871 4.350 -0.000 0.000 0.263 125 E C -1.033 175.562 176.600 -0.008 0.000 0.882 125 E CA -0.740 55.657 56.400 -0.005 0.000 0.769 125 E CB 1.712 31.412 29.700 -0.001 0.000 1.185 125 E HN 0.525 nan 8.360 nan 0.000 0.415 126 V N 6.003 125.913 119.914 -0.006 0.000 2.625 126 V HA -0.156 3.964 4.120 -0.000 0.000 0.305 126 V C 0.795 176.886 176.094 -0.005 0.000 1.055 126 V CA 1.270 63.567 62.300 -0.005 0.000 1.209 126 V CB -0.089 31.733 31.823 -0.000 0.000 0.877 126 V HN 0.993 nan 8.190 nan 0.000 0.489 127 N N 2.698 121.393 118.700 -0.008 0.000 2.936 127 N HA -0.174 4.566 4.740 -0.000 0.000 0.236 127 N C 1.142 176.647 175.510 -0.008 0.000 0.930 127 N CA 1.522 54.569 53.050 -0.006 0.000 0.966 127 N CB -0.435 38.053 38.487 0.003 0.000 1.090 127 N HN 0.667 nan 8.380 nan 0.000 0.592 128 K N 0.432 120.824 120.400 -0.012 0.000 2.161 128 K HA 0.393 4.713 4.320 -0.000 0.000 0.205 128 K C 1.418 178.002 176.600 -0.026 0.000 1.035 128 K CA 1.668 57.949 56.287 -0.010 0.000 0.970 128 K CB 0.102 32.599 32.500 -0.004 0.000 0.866 128 K HN 0.377 nan 8.250 nan 0.000 0.461 129 G N -0.402 108.375 108.800 -0.038 0.000 2.333 129 G HA2 0.219 4.179 3.960 -0.000 0.000 0.288 129 G HA3 0.219 4.179 3.960 -0.000 0.000 0.288 129 G C -1.519 173.347 174.900 -0.057 0.000 1.286 129 G CA -0.648 44.410 45.100 -0.069 0.000 0.865 129 G HN -0.031 nan 8.290 nan 0.000 0.506 130 T N 0.245 114.757 114.554 -0.070 0.000 2.933 130 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 130 T C -1.025 173.632 174.700 -0.071 0.000 1.092 130 T CA -0.371 61.701 62.100 -0.046 0.000 1.008 130 T CB 1.992 70.845 68.868 -0.025 0.000 1.102 130 T HN 0.675 nan 8.240 nan 0.000 0.469 131 T N 2.043 116.542 114.554 -0.091 0.000 2.937 131 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 131 T C -0.662 173.858 174.700 -0.300 0.000 0.991 131 T CA -0.520 61.441 62.100 -0.232 0.000 0.990 131 T CB 1.175 69.862 68.868 -0.302 0.000 0.991 131 T HN 0.387 nan 8.240 nan 0.000 0.440 132 V N 4.460 124.206 119.914 -0.280 0.000 2.357 132 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 132 V C -1.091 174.876 176.094 -0.212 0.000 1.018 132 V CA -0.916 61.300 62.300 -0.141 0.000 0.841 132 V CB 0.426 32.273 31.823 0.041 0.000 0.991 132 V HN 0.817 nan 8.190 nan 0.000 0.437 133 Y N 5.633 125.978 120.300 0.076 0.000 2.335 133 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 133 Y C -0.175 175.776 175.900 0.085 0.000 0.987 133 Y CA -0.755 57.395 58.100 0.084 0.000 1.140 133 Y CB 1.190 39.698 38.460 0.079 0.000 1.173 133 Y HN 0.451 nan 8.280 nan 0.000 0.486 134 L N 4.372 125.725 121.223 0.217 0.000 2.349 134 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 134 L C -0.273 176.666 176.870 0.115 0.000 0.996 134 L CA -0.639 54.289 54.840 0.147 0.000 0.825 134 L CB 1.715 43.844 42.059 0.116 0.000 1.243 134 L HN 0.512 nan 8.230 nan 0.000 0.412 135 K N 2.690 123.124 120.400 0.057 0.000 2.139 135 K HA 0.797 5.117 4.320 -0.000 0.000 0.243 135 K C -0.990 175.573 176.600 -0.062 0.000 0.983 135 K CA -0.924 55.328 56.287 -0.058 0.000 0.890 135 K CB 1.482 33.939 32.500 -0.072 0.000 1.090 135 K HN 0.488 nan 8.250 nan 0.000 0.445 136 K N 1.707 122.055 120.400 -0.086 0.000 2.560 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 136 K C -2.073 174.569 176.600 0.069 0.000 1.025 136 K CA -0.198 56.067 56.287 -0.035 0.000 0.974 136 K CB 0.313 32.814 32.500 0.003 0.000 1.347 136 K HN 0.747 nan 8.250 nan 0.000 0.447 137 H N 4.563 123.602 119.070 -0.051 0.000 2.620 137 H HA 0.315 4.871 4.556 -0.000 0.000 0.313 137 H C -0.018 175.290 175.328 -0.033 0.000 1.075 137 H CA -0.927 55.095 56.048 -0.043 0.000 1.397 137 H CB 0.936 30.680 29.762 -0.031 0.000 1.446 137 H HN 0.258 nan 8.280 nan 0.000 0.493 138 I N 5.020 125.637 120.570 0.078 0.000 2.291 138 I HA -0.001 4.169 4.170 -0.000 0.000 0.290 138 I C 0.261 176.386 176.117 0.014 0.000 1.050 138 I CA -0.414 60.902 61.300 0.027 0.000 1.245 138 I CB 0.617 38.617 38.000 0.000 0.000 1.405 138 I HN 0.386 nan 8.210 nan 0.000 0.478 139 V N 7.059 126.982 119.914 0.016 0.000 2.539 139 V HA -0.088 4.032 4.120 -0.000 0.000 0.300 139 V C 0.588 176.678 176.094 -0.008 0.000 1.019 139 V CA 0.266 62.569 62.300 0.006 0.000 1.160 139 V CB -0.000 31.824 31.823 0.003 0.000 0.901 139 V HN 0.586 nan 8.190 nan 0.000 0.481 140 K N 4.502 124.894 120.400 -0.012 0.000 2.274 140 K HA 0.504 4.824 4.320 -0.000 0.000 0.262 140 K C -0.070 176.520 176.600 -0.015 0.000 0.961 140 K CA -0.106 56.171 56.287 -0.018 0.000 0.833 140 K CB 1.718 34.204 32.500 -0.023 0.000 1.102 140 K HN 0.682 nan 8.250 nan 0.000 0.436 141 S N 0.000 115.691 115.700 -0.016 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 141 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517