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 2zkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASGLVASNLN LKPGESLRVR GEVAPDAKSF VLNLGKDSNN LSLHFNPRFN DATA SEQUENCE AHGDANTIVS NSKDGGAWGT EQREAVFPFQ PGSVAEVSIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKS VAFD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.648 177.584 0.107 0.000 1.274 1 A CA 0.000 52.124 52.037 0.145 0.000 0.836 1 A CB 0.000 19.102 19.000 0.170 0.000 0.831 2 S N -0.679 115.087 115.700 0.111 0.000 2.406 2 S HA 0.289 4.759 4.470 -0.000 0.000 0.224 2 S C 1.229 175.873 174.600 0.074 0.000 1.030 2 S CA 1.157 59.411 58.200 0.090 0.000 0.958 2 S CB -0.164 63.097 63.200 0.101 0.000 0.811 2 S HN 1.356 nan 8.310 nan 0.000 0.489 3 G N 0.886 109.735 108.800 0.082 0.000 2.736 3 G HA2 0.554 4.513 3.960 -0.000 0.000 0.229 3 G HA3 0.554 4.513 3.960 -0.000 0.000 0.229 3 G C -0.600 174.318 174.900 0.030 0.000 1.380 3 G CA -0.827 44.304 45.100 0.052 0.000 1.040 3 G HN 0.280 nan 8.290 nan 0.000 0.568 4 L N 0.029 121.251 121.223 -0.001 0.000 2.540 4 L HA 0.377 4.717 4.340 -0.000 0.000 0.276 4 L C -0.293 176.562 176.870 -0.024 0.000 1.212 4 L CA 0.361 55.190 54.840 -0.018 0.000 0.893 4 L CB 0.657 42.689 42.059 -0.045 0.000 1.138 4 L HN 0.093 nan 8.230 nan 0.000 0.491 5 V N 5.377 125.272 119.914 -0.033 0.000 2.531 5 V HA 0.815 4.935 4.120 -0.000 0.000 0.301 5 V C -0.072 175.974 176.094 -0.080 0.000 1.034 5 V CA -0.255 61.992 62.300 -0.089 0.000 0.865 5 V CB 1.271 33.079 31.823 -0.024 0.000 0.995 5 V HN 1.034 nan 8.190 nan 0.000 0.424 6 A N 3.774 126.510 122.820 -0.140 0.000 2.343 6 A HA 0.958 5.278 4.320 -0.000 0.000 0.316 6 A C -0.105 177.440 177.584 -0.065 0.000 1.104 6 A CA -0.338 51.667 52.037 -0.054 0.000 0.768 6 A CB 1.677 20.691 19.000 0.022 0.000 1.213 6 A HN 1.052 nan 8.150 nan 0.000 0.456 7 S N 1.148 116.853 115.700 0.007 0.000 2.704 7 S HA 0.630 5.100 4.470 -0.000 0.000 0.296 7 S C 0.133 174.744 174.600 0.018 0.000 1.138 7 S CA -0.296 57.937 58.200 0.055 0.000 0.875 7 S CB 1.091 64.363 63.200 0.120 0.000 1.151 7 S HN 1.203 nan 8.310 nan 0.000 0.500 8 N N -0.487 118.225 118.700 0.021 0.000 2.754 8 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 8 N C 0.344 175.814 175.510 -0.065 0.000 1.093 8 N CA 0.543 53.583 53.050 -0.017 0.000 0.699 8 N CB -1.128 37.348 38.487 -0.017 0.000 1.016 8 N HN 0.668 nan 8.380 nan 0.000 0.552 9 L N -0.049 121.131 121.223 -0.072 0.000 2.109 9 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 9 L C 1.312 178.078 176.870 -0.173 0.000 1.086 9 L CA 1.018 55.760 54.840 -0.163 0.000 0.760 9 L CB -0.376 41.629 42.059 -0.091 0.000 0.910 9 L HN 0.442 nan 8.230 nan 0.000 0.437 10 N N 0.499 119.138 118.700 -0.103 0.000 2.725 10 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 10 N C -0.419 175.043 175.510 -0.080 0.000 1.031 10 N CA 0.178 53.178 53.050 -0.084 0.000 0.720 10 N CB -1.164 37.279 38.487 -0.073 0.000 0.930 10 N HN 0.151 nan 8.380 nan 0.000 0.543 11 L N 0.772 121.945 121.223 -0.083 0.000 2.385 11 L HA 0.270 4.610 4.340 -0.000 0.000 0.281 11 L C 0.476 177.362 176.870 0.027 0.000 1.106 11 L CA 0.241 55.070 54.840 -0.018 0.000 0.856 11 L CB 0.251 42.320 42.059 0.016 0.000 1.186 11 L HN 0.110 nan 8.230 nan 0.000 0.453 12 K N 5.689 126.160 120.400 0.118 0.000 2.090 12 K HA 0.447 4.767 4.320 -0.000 0.000 0.250 12 K C -2.345 174.478 176.600 0.372 0.000 1.004 12 K CA -1.766 54.653 56.287 0.220 0.000 0.919 12 K CB 0.253 32.826 32.500 0.122 0.000 1.045 12 K HN 0.385 nan 8.250 nan 0.000 0.471 13 P HA -0.104 nan 4.420 nan 0.000 0.264 13 P C 0.477 177.814 177.300 0.062 0.000 1.183 13 P CA 1.187 64.340 63.100 0.088 0.000 0.763 13 P CB 0.393 32.066 31.700 -0.045 0.000 0.807 14 G N 1.649 110.459 108.800 0.018 0.000 2.217 14 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 14 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 14 G C 0.003 174.941 174.900 0.063 0.000 0.990 14 G CA -0.244 44.870 45.100 0.023 0.000 0.627 14 G HN 0.564 nan 8.290 nan 0.000 0.522 15 E N 0.592 120.864 120.200 0.120 0.000 2.283 15 E HA 0.647 4.997 4.350 -0.000 0.000 0.271 15 E C -0.349 176.337 176.600 0.144 0.000 1.031 15 E CA -0.125 56.352 56.400 0.128 0.000 0.868 15 E CB 1.493 31.279 29.700 0.144 0.000 1.094 15 E HN 0.188 nan 8.360 nan 0.000 0.401 16 S N 0.926 116.699 115.700 0.122 0.000 2.634 16 S HA 0.561 5.031 4.470 -0.000 0.000 0.296 16 S C -1.310 173.341 174.600 0.085 0.000 1.104 16 S CA -0.747 57.508 58.200 0.090 0.000 0.920 16 S CB 1.368 64.589 63.200 0.034 0.000 1.111 16 S HN 0.333 nan 8.310 nan 0.000 0.493 17 L N 2.102 123.329 121.223 0.008 0.000 2.385 17 L HA 0.639 4.979 4.340 -0.000 0.000 0.273 17 L C -0.641 176.141 176.870 -0.147 0.000 0.990 17 L CA -0.415 54.348 54.840 -0.127 0.000 0.821 17 L CB 1.514 43.524 42.059 -0.082 0.000 1.279 17 L HN 0.715 nan 8.230 nan 0.000 0.412 18 R N 4.342 124.718 120.500 -0.207 0.000 2.393 18 R HA 0.791 5.131 4.340 -0.000 0.000 0.315 18 R C -1.894 174.324 176.300 -0.136 0.000 0.952 18 R CA -0.546 55.475 56.100 -0.132 0.000 0.842 18 R CB 1.494 31.735 30.300 -0.099 0.000 1.163 18 R HN 0.551 nan 8.270 nan 0.000 0.450 19 V N 5.082 124.964 119.914 -0.054 0.000 2.487 19 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 19 V C -0.346 175.797 176.094 0.082 0.000 1.028 19 V CA -0.834 61.466 62.300 0.001 0.000 0.860 19 V CB 1.620 33.498 31.823 0.092 0.000 0.991 19 V HN 0.738 nan 8.190 nan 0.000 0.427 20 R N 2.677 123.188 120.500 0.018 0.000 2.534 20 R HA 0.803 5.143 4.340 -0.000 0.000 0.301 20 R C -0.245 175.997 176.300 -0.097 0.000 0.961 20 R CA -0.120 56.002 56.100 0.037 0.000 0.871 20 R CB 2.073 32.371 30.300 -0.003 0.000 1.170 20 R HN 0.947 nan 8.270 nan 0.000 0.446 21 G N 1.864 110.614 108.800 -0.083 0.000 2.663 21 G HA2 0.299 4.259 3.960 -0.000 0.000 0.299 21 G HA3 0.299 4.259 3.960 -0.000 0.000 0.299 21 G C -1.612 173.198 174.900 -0.150 0.000 1.372 21 G CA -0.683 44.153 45.100 -0.441 0.000 0.781 21 G HN 0.534 nan 8.290 nan 0.000 0.491 22 E N -0.269 119.792 120.200 -0.230 0.000 2.165 22 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 22 E C -0.678 175.911 176.600 -0.018 0.000 0.889 22 E CA -0.635 55.725 56.400 -0.068 0.000 0.756 22 E CB 2.715 32.367 29.700 -0.080 0.000 1.131 22 E HN 0.219 nan 8.360 nan 0.000 0.411 23 V N 2.674 122.595 119.914 0.012 0.000 2.530 23 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 23 V C 0.574 176.651 176.094 -0.028 0.000 1.048 23 V CA -0.549 61.740 62.300 -0.018 0.000 0.997 23 V CB 1.044 32.830 31.823 -0.062 0.000 0.987 23 V HN 0.833 nan 8.190 nan 0.000 0.477 24 A N 8.557 131.376 122.820 -0.002 0.000 2.587 24 A HA 0.191 4.511 4.320 -0.000 0.000 0.235 24 A C -0.442 177.097 177.584 -0.074 0.000 1.044 24 A CA -0.363 51.661 52.037 -0.021 0.000 0.754 24 A CB -0.198 18.809 19.000 0.012 0.000 0.968 24 A HN 0.775 nan 8.150 nan 0.000 0.509 25 P HA -0.123 nan 4.420 nan 0.000 0.216 25 P C 0.014 177.257 177.300 -0.094 0.000 1.150 25 P CA 1.523 64.576 63.100 -0.079 0.000 0.837 25 P CB -0.003 31.668 31.700 -0.047 0.000 0.786 26 D N -0.393 119.967 120.400 -0.067 0.000 2.738 26 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 26 D C -0.023 176.248 176.300 -0.049 0.000 1.270 26 D CA -0.194 53.772 54.000 -0.057 0.000 0.833 26 D CB -0.113 40.669 40.800 -0.030 0.000 1.040 26 D HN 0.124 nan 8.370 nan 0.000 0.487 27 A N 0.531 123.299 122.820 -0.087 0.000 2.289 27 A HA 0.344 4.664 4.320 -0.000 0.000 0.298 27 A C 1.106 178.694 177.584 0.007 0.000 1.208 27 A CA -0.474 51.551 52.037 -0.020 0.000 0.845 27 A CB 0.914 19.928 19.000 0.023 0.000 1.125 27 A HN -0.075 nan 8.150 nan 0.000 0.517 28 K N 0.696 121.156 120.400 0.100 0.000 2.365 28 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 28 K C 0.432 177.237 176.600 0.341 0.000 1.042 28 K CA 1.199 57.578 56.287 0.154 0.000 0.987 28 K CB 0.069 32.597 32.500 0.046 0.000 0.779 28 K HN 0.963 nan 8.250 nan 0.000 0.484 29 S N -1.519 114.408 115.700 0.378 0.000 2.645 29 S HA 0.540 5.010 4.470 -0.000 0.000 0.268 29 S C -1.407 173.396 174.600 0.339 0.000 1.110 29 S CA -1.306 57.105 58.200 0.352 0.000 0.823 29 S CB 0.227 63.460 63.200 0.054 0.000 1.091 29 S HN 0.111 nan 8.310 nan 0.000 0.466 30 F N -0.588 119.376 119.950 0.024 0.000 2.643 30 F HA 0.953 5.480 4.527 -0.000 0.000 0.314 30 F C -1.669 174.024 175.800 -0.178 0.000 1.096 30 F CA -1.152 56.827 58.000 -0.035 0.000 0.953 30 F CB 1.269 40.243 39.000 -0.043 0.000 1.345 30 F HN 0.562 nan 8.300 nan 0.000 0.468 31 V N 2.516 122.508 119.914 0.130 0.000 2.789 31 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 31 V C -1.598 174.613 176.094 0.195 0.000 1.073 31 V CA -0.668 61.621 62.300 -0.018 0.000 0.921 31 V CB 1.954 33.823 31.823 0.077 0.000 1.009 31 V HN 0.862 nan 8.190 nan 0.000 0.426 32 L N 4.507 125.816 121.223 0.145 0.000 2.406 32 L HA 0.664 5.004 4.340 -0.000 0.000 0.270 32 L C -0.812 176.182 176.870 0.207 0.000 0.982 32 L CA -0.093 54.895 54.840 0.247 0.000 0.843 32 L CB 1.674 43.906 42.059 0.288 0.000 1.225 32 L HN 0.597 nan 8.230 nan 0.000 0.412 33 N N 5.744 124.580 118.700 0.227 0.000 2.405 33 N HA 0.694 5.434 4.740 -0.000 0.000 0.299 33 N C -1.305 174.335 175.510 0.217 0.000 1.075 33 N CA -0.274 52.944 53.050 0.279 0.000 0.884 33 N CB 2.402 41.125 38.487 0.393 0.000 1.194 33 N HN 0.548 nan 8.380 nan 0.000 0.491 34 L N 0.592 121.955 121.223 0.233 0.000 2.431 34 L HA 0.808 5.148 4.340 -0.000 0.000 0.266 34 L C 0.636 177.639 176.870 0.220 0.000 0.978 34 L CA -0.629 54.325 54.840 0.190 0.000 0.822 34 L CB 2.153 44.286 42.059 0.123 0.000 1.310 34 L HN 0.714 nan 8.230 nan 0.000 0.409 35 G N 1.483 110.413 108.800 0.216 0.000 2.441 35 G HA2 0.072 4.031 3.960 -0.000 0.000 0.225 35 G HA3 0.072 4.031 3.960 -0.000 0.000 0.225 35 G C -0.392 174.565 174.900 0.095 0.000 1.200 35 G CA -0.032 45.151 45.100 0.139 0.000 0.947 35 G HN 0.508 nan 8.290 nan 0.000 0.484 36 K N -0.148 120.269 120.400 0.028 0.000 2.168 36 K HA 0.278 4.598 4.320 -0.000 0.000 0.201 36 K C 0.213 176.775 176.600 -0.064 0.000 1.049 36 K CA 1.770 58.051 56.287 -0.010 0.000 0.974 36 K CB 0.148 32.627 32.500 -0.034 0.000 0.792 36 K HN 0.650 nan 8.250 nan 0.000 0.463 37 D N -2.467 117.783 120.400 -0.250 0.000 2.713 37 D HA -0.020 4.620 4.640 -0.000 0.000 0.306 37 D C 0.385 176.144 176.300 -0.903 0.000 1.299 37 D CA -0.220 53.400 54.000 -0.634 0.000 0.823 37 D CB 0.754 41.352 40.800 -0.335 0.000 1.353 37 D HN -0.083 nan 8.370 nan 0.000 0.447 38 S N -0.708 114.378 115.700 -1.024 0.000 2.440 38 S HA -0.204 4.266 4.470 -0.000 0.000 0.240 38 S C 0.823 175.242 174.600 -0.301 0.000 1.014 38 S CA 1.077 58.930 58.200 -0.579 0.000 0.980 38 S CB -0.605 62.427 63.200 -0.281 0.000 0.775 38 S HN 0.509 nan 8.310 nan 0.000 0.499 39 N N 1.480 120.012 118.700 -0.281 0.000 2.205 39 N HA 0.176 4.916 4.740 -0.000 0.000 0.201 39 N C -0.751 174.634 175.510 -0.208 0.000 1.128 39 N CA 0.053 52.963 53.050 -0.235 0.000 0.867 39 N CB 0.240 38.613 38.487 -0.190 0.000 0.996 39 N HN 0.432 nan 8.380 nan 0.000 0.503 40 N N 1.160 119.753 118.700 -0.178 0.000 2.664 40 N HA 0.289 5.029 4.740 -0.000 0.000 0.257 40 N C -1.067 174.420 175.510 -0.039 0.000 1.108 40 N CA -0.123 52.867 53.050 -0.100 0.000 0.822 40 N CB 1.807 40.245 38.487 -0.081 0.000 1.199 40 N HN -0.003 nan 8.380 nan 0.000 0.529 41 L N 0.993 122.225 121.223 0.016 0.000 2.313 41 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 41 L C 1.378 178.368 176.870 0.200 0.000 1.013 41 L CA -0.385 54.532 54.840 0.129 0.000 0.816 41 L CB 1.801 43.971 42.059 0.184 0.000 1.236 41 L HN 0.291 nan 8.230 nan 0.000 0.419 42 S N 2.711 118.539 115.700 0.215 0.000 2.414 42 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 42 S C 0.161 174.982 174.600 0.369 0.000 1.022 42 S CA 0.618 58.989 58.200 0.285 0.000 0.958 42 S CB 0.045 63.399 63.200 0.257 0.000 0.797 42 S HN 0.431 nan 8.310 nan 0.000 0.493 43 L N 1.316 122.703 121.223 0.272 0.000 2.528 43 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 43 L C -1.418 175.579 176.870 0.210 0.000 0.961 43 L CA -0.530 54.412 54.840 0.170 0.000 0.866 43 L CB 1.479 43.611 42.059 0.122 0.000 1.248 43 L HN 0.096 nan 8.230 nan 0.000 0.404 44 H N 4.937 124.058 119.070 0.084 0.000 2.685 44 H HA 0.407 4.963 4.556 -0.000 0.000 0.286 44 H C -1.687 173.648 175.328 0.012 0.000 1.102 44 H CA -0.443 55.684 56.048 0.131 0.000 1.254 44 H CB 0.557 30.466 29.762 0.245 0.000 1.397 44 H HN 0.506 nan 8.280 nan 0.000 0.473 45 F N 5.544 125.293 119.950 -0.335 0.000 2.350 45 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 45 F C -0.451 174.985 175.800 -0.606 0.000 1.122 45 F CA -0.450 57.328 58.000 -0.370 0.000 1.139 45 F CB 0.297 39.173 39.000 -0.207 0.000 1.220 45 F HN 0.691 nan 8.300 nan 0.000 0.499 46 N N 7.871 125.920 118.700 -1.085 0.000 2.804 46 N HA 0.351 5.091 4.740 -0.000 0.000 0.251 46 N C -2.933 171.975 175.510 -1.002 0.000 1.250 46 N CA -1.874 50.563 53.050 -1.021 0.000 0.820 46 N CB 1.044 39.055 38.487 -0.794 0.000 1.156 46 N HN 0.214 nan 8.380 nan 0.000 0.512 47 P HA 0.122 nan 4.420 nan 0.000 0.271 47 P C -1.018 175.875 177.300 -0.679 0.000 1.233 47 P CA 0.201 62.676 63.100 -1.041 0.000 0.764 47 P CB 0.544 31.212 31.700 -1.719 0.000 0.825 48 R N 3.259 123.537 120.500 -0.370 0.000 2.343 48 R HA 0.362 4.702 4.340 -0.000 0.000 0.320 48 R C 0.347 176.386 176.300 -0.434 0.000 0.956 48 R CA -0.408 55.506 56.100 -0.309 0.000 0.836 48 R CB 0.643 30.815 30.300 -0.213 0.000 1.151 48 R HN 0.416 nan 8.270 nan 0.000 0.450 49 F N 0.747 120.667 119.950 -0.050 0.000 2.219 49 F HA 0.045 4.572 4.527 0.000 0.000 0.294 49 F C 0.996 176.697 175.800 -0.165 0.000 1.086 49 F CA 0.397 58.331 58.000 -0.110 0.000 1.330 49 F CB 0.224 39.262 39.000 0.064 0.000 1.047 49 F HN 0.412 nan 8.300 nan 0.000 0.495 50 N N 0.064 118.811 118.700 0.079 0.000 2.969 50 N HA 0.488 5.228 4.740 -0.000 0.000 0.230 50 N C -1.701 173.780 175.510 -0.048 0.000 1.397 50 N CA 0.105 53.148 53.050 -0.013 0.000 0.762 50 N CB 0.712 39.204 38.487 0.009 0.000 1.495 50 N HN 0.179 nan 8.380 nan 0.000 0.583 51 A N 1.799 124.560 122.820 -0.098 0.000 2.555 51 A HA 0.549 4.869 4.320 -0.000 0.000 0.297 51 A C -0.508 176.979 177.584 -0.161 0.000 1.060 51 A CA -0.531 51.383 52.037 -0.204 0.000 0.710 51 A CB 0.680 19.559 19.000 -0.203 0.000 1.282 51 A HN 0.648 nan 8.150 nan 0.000 0.399 52 H N 0.714 119.752 119.070 -0.054 0.000 2.820 52 H HA -0.245 4.311 4.556 -0.000 0.000 0.295 52 H C 1.495 176.781 175.328 -0.069 0.000 1.187 52 H CA 2.171 58.181 56.048 -0.063 0.000 1.144 52 H CB -1.401 28.311 29.762 -0.084 0.000 1.354 52 H HN 2.547 nan 8.280 nan 0.000 0.395 53 G N -0.509 108.286 108.800 -0.008 0.000 2.225 53 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 53 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 53 G C -0.018 174.851 174.900 -0.053 0.000 0.988 53 G CA 0.363 45.447 45.100 -0.026 0.000 0.625 53 G HN 0.519 nan 8.290 nan 0.000 0.527 54 D N 1.273 121.634 120.400 -0.064 0.000 2.264 54 D HA 0.585 5.225 4.640 -0.000 0.000 0.250 54 D C 0.284 176.489 176.300 -0.159 0.000 1.113 54 D CA 0.818 54.749 54.000 -0.116 0.000 0.871 54 D CB 1.544 42.265 40.800 -0.132 0.000 1.167 54 D HN 0.647 nan 8.370 nan 0.000 0.447 55 A N 2.910 125.612 122.820 -0.197 0.000 2.310 55 A HA 0.376 4.696 4.320 -0.000 0.000 0.304 55 A C -0.019 177.323 177.584 -0.405 0.000 1.231 55 A CA -0.680 51.218 52.037 -0.232 0.000 0.799 55 A CB 0.290 19.199 19.000 -0.152 0.000 1.162 55 A HN 0.539 nan 8.150 nan 0.000 0.486 56 N N 0.551 118.835 118.700 -0.694 0.000 2.696 56 N HA -0.141 4.599 4.740 -0.000 0.000 0.256 56 N C -0.236 174.519 175.510 -1.259 0.000 1.031 56 N CA 1.806 53.940 53.050 -1.526 0.000 0.730 56 N CB -0.889 37.055 38.487 -0.904 0.000 0.894 56 N HN 1.081 nan 8.380 nan 0.000 0.544 57 T N -1.491 112.560 114.554 -0.838 0.000 2.916 57 T HA 0.647 4.997 4.350 -0.000 0.000 0.298 57 T C -0.087 174.563 174.700 -0.082 0.000 1.031 57 T CA -0.856 61.081 62.100 -0.271 0.000 0.993 57 T CB 1.033 69.768 68.868 -0.221 0.000 1.045 57 T HN 0.189 nan 8.240 nan 0.000 0.454 58 I N 4.276 124.855 120.570 0.015 0.000 2.396 58 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 58 I C -0.280 175.672 176.117 -0.275 0.000 1.056 58 I CA -0.651 60.532 61.300 -0.194 0.000 1.365 58 I CB 1.233 39.139 38.000 -0.157 0.000 1.407 58 I HN 0.385 nan 8.210 nan 0.000 0.509 59 V N 5.803 125.498 119.914 -0.364 0.000 2.448 59 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 59 V C -0.024 175.875 176.094 -0.326 0.000 1.025 59 V CA -0.335 61.793 62.300 -0.288 0.000 0.859 59 V CB 1.740 33.408 31.823 -0.258 0.000 0.988 59 V HN 0.742 nan 8.190 nan 0.000 0.431 60 S N 4.079 119.649 115.700 -0.216 0.000 2.536 60 S HA 0.756 5.226 4.470 -0.000 0.000 0.298 60 S C -0.613 173.850 174.600 -0.230 0.000 1.083 60 S CA -0.675 57.356 58.200 -0.282 0.000 0.995 60 S CB 1.885 64.898 63.200 -0.311 0.000 1.058 60 S HN 0.806 nan 8.310 nan 0.000 0.488 61 N N 0.076 118.634 118.700 -0.236 0.000 3.046 61 N HA 0.461 5.201 4.740 -0.000 0.000 0.243 61 N C -1.421 174.303 175.510 0.357 0.000 1.452 61 N CA -0.382 52.777 53.050 0.180 0.000 0.882 61 N CB 1.801 40.379 38.487 0.152 0.000 1.425 61 N HN 0.659 nan 8.380 nan 0.000 0.517 62 S N -0.090 115.960 115.700 0.583 0.000 2.704 62 S HA 0.719 5.189 4.470 -0.000 0.000 0.305 62 S C -0.690 174.161 174.600 0.419 0.000 1.107 62 S CA -0.665 57.838 58.200 0.505 0.000 0.993 62 S CB 2.269 65.742 63.200 0.456 0.000 1.110 62 S HN 0.557 nan 8.310 nan 0.000 0.534 63 K N 0.499 121.018 120.400 0.199 0.000 2.601 63 K HA 0.326 4.646 4.320 -0.000 0.000 0.249 63 K C -2.335 174.224 176.600 -0.068 0.000 0.966 63 K CA -0.300 55.944 56.287 -0.072 0.000 0.827 63 K CB 1.402 33.649 32.500 -0.422 0.000 1.178 63 K HN 0.711 nan 8.250 nan 0.000 0.437 64 D N 2.798 123.156 120.400 -0.069 0.000 2.425 64 D HA 0.320 4.960 4.640 -0.000 0.000 0.240 64 D C 0.565 176.811 176.300 -0.089 0.000 1.080 64 D CA 0.508 54.478 54.000 -0.049 0.000 0.836 64 D CB 1.387 42.187 40.800 -0.001 0.000 1.125 64 D HN 0.791 nan 8.370 nan 0.000 0.525 65 G N 2.793 111.535 108.800 -0.097 0.000 2.258 65 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.274 65 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.274 65 G C 1.076 175.890 174.900 -0.144 0.000 1.021 65 G CA 0.727 45.766 45.100 -0.102 0.000 0.798 65 G HN 1.541 nan 8.290 nan 0.000 0.507 66 G N -2.344 106.327 108.800 -0.215 0.000 2.175 66 G HA2 0.209 4.169 3.960 -0.000 0.000 0.244 66 G HA3 0.209 4.169 3.960 -0.000 0.000 0.244 66 G C 0.587 175.262 174.900 -0.374 0.000 0.982 66 G CA 1.145 46.063 45.100 -0.303 0.000 0.641 66 G HN 2.309 nan 8.290 nan 0.000 0.527 67 A N -0.096 122.563 122.820 -0.268 0.000 2.260 67 A HA 0.623 4.943 4.320 -0.000 0.000 0.314 67 A C 0.115 177.614 177.584 -0.141 0.000 1.257 67 A CA -0.538 51.385 52.037 -0.190 0.000 0.871 67 A CB 0.330 19.289 19.000 -0.068 0.000 1.166 67 A HN 0.541 nan 8.150 nan 0.000 0.522 68 W N 2.307 123.593 121.300 -0.024 0.000 2.223 68 W HA 0.380 5.040 4.660 -0.000 0.000 0.334 68 W C 1.137 177.667 176.519 0.018 0.000 1.334 68 W CA 0.530 57.865 57.345 -0.017 0.000 1.246 68 W CB 0.910 30.342 29.460 -0.047 0.000 1.184 68 W HN 0.931 nan 8.180 nan 0.000 0.563 69 G N 1.131 110.156 108.800 0.376 0.000 2.531 69 G HA2 0.335 4.295 3.960 -0.000 0.000 0.253 69 G HA3 0.335 4.295 3.960 -0.000 0.000 0.253 69 G C -0.729 174.296 174.900 0.208 0.000 1.439 69 G CA -0.665 44.582 45.100 0.245 0.000 1.056 69 G HN 0.287 nan 8.290 nan 0.000 0.555 70 T N 1.415 116.070 114.554 0.169 0.000 2.771 70 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 70 T C 0.031 174.833 174.700 0.170 0.000 0.954 70 T CA -0.061 62.115 62.100 0.126 0.000 1.045 70 T CB 1.057 69.975 68.868 0.083 0.000 0.917 70 T HN 0.432 nan 8.240 nan 0.000 0.484 71 E N 2.294 122.558 120.200 0.107 0.000 2.404 71 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 71 E C 0.034 176.711 176.600 0.129 0.000 1.074 71 E CA -0.324 56.134 56.400 0.097 0.000 0.917 71 E CB 0.751 30.439 29.700 -0.020 0.000 0.965 71 E HN 0.513 nan 8.360 nan 0.000 0.433 72 Q N 1.796 121.689 119.800 0.155 0.000 2.356 72 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 72 Q C -1.233 174.769 176.000 0.002 0.000 1.058 72 Q CA -0.693 55.196 55.803 0.143 0.000 0.802 72 Q CB 1.422 30.371 28.738 0.352 0.000 1.303 72 Q HN 0.392 nan 8.270 nan 0.000 0.444 73 R N 1.831 122.306 120.500 -0.042 0.000 2.740 73 R HA 0.427 4.767 4.340 -0.000 0.000 0.282 73 R C -0.859 175.358 176.300 -0.139 0.000 0.969 73 R CA -0.879 55.154 56.100 -0.112 0.000 0.918 73 R CB 1.694 31.939 30.300 -0.092 0.000 1.175 73 R HN 0.585 nan 8.270 nan 0.000 0.464 74 E N 0.539 120.621 120.200 -0.197 0.000 2.239 74 E HA 0.324 4.674 4.350 -0.000 0.000 0.261 74 E C -0.023 176.500 176.600 -0.128 0.000 1.016 74 E CA -0.559 55.729 56.400 -0.187 0.000 0.882 74 E CB 1.542 31.067 29.700 -0.292 0.000 1.190 74 E HN 0.711 nan 8.360 nan 0.000 0.415 75 A N 0.153 122.890 122.820 -0.138 0.000 2.308 75 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 75 A C 0.526 177.993 177.584 -0.194 0.000 1.216 75 A CA 0.090 52.044 52.037 -0.138 0.000 0.864 75 A CB -0.088 18.854 19.000 -0.096 0.000 0.902 75 A HN 0.266 nan 8.150 nan 0.000 0.499 76 V N -5.443 114.315 119.914 -0.260 0.000 3.102 76 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 76 V C -0.828 175.252 176.094 -0.023 0.000 1.135 76 V CA -1.145 61.021 62.300 -0.223 0.000 1.022 76 V CB 1.799 33.338 31.823 -0.473 0.000 1.056 76 V HN 0.262 nan 8.190 nan 0.000 0.436 77 F N 3.756 123.608 119.950 -0.163 0.000 2.971 77 F HA 0.587 5.113 4.527 -0.000 0.000 0.373 77 F C -2.345 173.380 175.800 -0.125 0.000 1.288 77 F CA -1.339 56.606 58.000 -0.090 0.000 1.204 77 F CB 2.059 41.017 39.000 -0.069 0.000 1.852 77 F HN 0.513 nan 8.300 nan 0.000 0.624 78 P HA 0.180 nan 4.420 nan 0.000 0.220 78 P C -1.147 175.644 177.300 -0.848 0.000 1.778 78 P CA 0.371 63.144 63.100 -0.545 0.000 0.912 78 P CB -0.520 30.887 31.700 -0.489 0.000 1.861 79 F N 0.652 120.443 119.950 -0.265 0.000 2.565 79 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 79 F C 0.312 176.273 175.800 0.269 0.000 1.091 79 F CA -0.723 57.219 58.000 -0.096 0.000 0.915 79 F CB 2.221 40.995 39.000 -0.376 0.000 1.208 79 F HN -0.068 nan 8.300 nan 0.000 0.453 80 Q N 1.730 121.838 119.800 0.513 0.000 2.304 80 Q HA 0.522 4.862 4.340 -0.000 0.000 0.270 80 Q C -3.212 172.937 176.000 0.248 0.000 1.035 80 Q CA -2.402 53.644 55.803 0.406 0.000 0.781 80 Q CB 2.049 30.916 28.738 0.214 0.000 1.261 80 Q HN 0.255 nan 8.270 nan 0.000 0.444 81 P HA -0.050 nan 4.420 nan 0.000 0.268 81 P C 0.590 177.814 177.300 -0.126 0.000 1.189 81 P CA 1.490 64.379 63.100 -0.352 0.000 0.771 81 P CB 0.233 31.701 31.700 -0.387 0.000 0.822 82 G N 0.526 109.244 108.800 -0.137 0.000 2.395 82 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.300 82 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.300 82 G C 0.179 175.069 174.900 -0.016 0.000 0.998 82 G CA 0.612 45.674 45.100 -0.062 0.000 1.046 82 G HN 0.753 nan 8.290 nan 0.000 0.513 83 S N -2.182 113.526 115.700 0.012 0.000 2.671 83 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 83 S C 0.114 174.753 174.600 0.065 0.000 1.165 83 S CA -0.013 58.215 58.200 0.046 0.000 0.822 83 S CB 1.731 64.979 63.200 0.079 0.000 1.150 83 S HN 1.664 nan 8.310 nan 0.000 0.479 84 V N 1.015 120.971 119.914 0.070 0.000 2.649 84 V HA 0.908 5.028 4.120 -0.000 0.000 0.292 84 V C 0.111 176.301 176.094 0.160 0.000 1.055 84 V CA -0.163 62.189 62.300 0.086 0.000 1.023 84 V CB 0.350 32.204 31.823 0.052 0.000 0.992 84 V HN 1.121 nan 8.190 nan 0.000 0.480 85 A N 3.570 126.525 122.820 0.226 0.000 2.374 85 A HA 0.756 5.076 4.320 -0.000 0.000 0.305 85 A C -0.485 177.299 177.584 0.334 0.000 1.053 85 A CA -0.623 51.616 52.037 0.337 0.000 0.726 85 A CB 1.465 20.639 19.000 0.290 0.000 1.229 85 A HN 1.033 nan 8.150 nan 0.000 0.431 86 E N 1.662 122.028 120.200 0.277 0.000 2.218 86 E HA 0.585 4.935 4.350 -0.000 0.000 0.263 86 E C -1.185 175.519 176.600 0.174 0.000 0.879 86 E CA -0.629 55.887 56.400 0.192 0.000 0.762 86 E CB 1.718 31.476 29.700 0.097 0.000 1.166 86 E HN 0.854 nan 8.360 nan 0.000 0.415 87 V N 0.746 120.738 119.914 0.130 0.000 2.876 87 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 87 V C -0.665 175.398 176.094 -0.053 0.000 1.085 87 V CA -0.659 61.654 62.300 0.021 0.000 0.945 87 V CB 1.988 33.758 31.823 -0.088 0.000 1.017 87 V HN 0.531 nan 8.190 nan 0.000 0.428 88 S N 3.968 119.611 115.700 -0.096 0.000 2.500 88 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 88 S C -0.610 173.905 174.600 -0.142 0.000 1.092 88 S CA -0.480 57.661 58.200 -0.098 0.000 1.030 88 S CB 1.270 64.429 63.200 -0.068 0.000 1.031 88 S HN 0.733 nan 8.310 nan 0.000 0.483 89 I N 2.321 122.823 120.570 -0.113 0.000 2.447 89 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 89 I C -0.453 175.652 176.117 -0.019 0.000 1.023 89 I CA -0.416 60.821 61.300 -0.105 0.000 1.083 89 I CB 2.254 40.191 38.000 -0.105 0.000 1.245 89 I HN 0.420 nan 8.210 nan 0.000 0.434 90 T N 6.048 120.594 114.554 -0.013 0.000 2.794 90 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 90 T C -0.661 174.104 174.700 0.108 0.000 0.987 90 T CA -0.287 61.838 62.100 0.043 0.000 0.993 90 T CB 0.964 69.829 68.868 -0.004 0.000 0.939 90 T HN 0.293 nan 8.240 nan 0.000 0.449 91 F N 2.748 122.705 119.950 0.012 0.000 2.404 91 F HA 0.601 5.128 4.527 0.000 0.000 0.339 91 F C -0.040 175.774 175.800 0.023 0.000 1.105 91 F CA -0.304 57.713 58.000 0.029 0.000 1.087 91 F CB 0.942 39.970 39.000 0.048 0.000 1.143 91 F HN 0.483 nan 8.300 nan 0.000 0.491 92 D N 2.600 122.492 120.400 -0.846 0.000 2.579 92 D HA 0.181 4.821 4.640 -0.000 0.000 0.257 92 D C 0.139 175.917 176.300 -0.870 0.000 1.176 92 D CA -0.364 53.225 54.000 -0.685 0.000 0.914 92 D CB 2.026 42.648 40.800 -0.297 0.000 1.431 92 D HN 0.475 nan 8.370 nan 0.000 0.454 93 Q N 0.687 120.190 119.800 -0.494 0.000 2.119 93 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 93 Q C 1.364 177.251 176.000 -0.189 0.000 0.972 93 Q CA 2.208 57.823 55.803 -0.313 0.000 0.847 93 Q CB -0.198 28.449 28.738 -0.152 0.000 0.903 93 Q HN 0.481 nan 8.270 nan 0.000 0.433 94 A N -0.574 122.151 122.820 -0.158 0.000 1.911 94 A HA 0.131 4.450 4.320 -0.000 0.000 0.212 94 A C 0.557 178.092 177.584 -0.083 0.000 1.189 94 A CA 0.568 52.549 52.037 -0.094 0.000 0.639 94 A CB 0.171 19.127 19.000 -0.074 0.000 0.839 94 A HN 0.343 nan 8.150 nan 0.000 0.449 95 N N -1.286 117.352 118.700 -0.103 0.000 2.494 95 N HA 0.504 5.244 4.740 -0.000 0.000 0.270 95 N C -1.991 173.493 175.510 -0.044 0.000 1.285 95 N CA -0.479 52.543 53.050 -0.046 0.000 0.812 95 N CB 1.619 40.090 38.487 -0.027 0.000 1.557 95 N HN 0.028 nan 8.380 nan 0.000 0.487 96 L N 0.934 122.196 121.223 0.064 0.000 2.307 96 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 96 L C 0.479 177.350 176.870 0.000 0.000 1.051 96 L CA -0.015 54.876 54.840 0.086 0.000 0.804 96 L CB 1.318 43.504 42.059 0.213 0.000 1.197 96 L HN 0.431 nan 8.230 nan 0.000 0.431 97 T N 2.392 116.906 114.554 -0.065 0.000 2.770 97 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 97 T C -0.443 174.101 174.700 -0.260 0.000 0.988 97 T CA -0.446 61.560 62.100 -0.157 0.000 0.957 97 T CB 1.294 70.095 68.868 -0.113 0.000 0.930 97 T HN 0.190 nan 8.240 nan 0.000 0.443 98 V N 4.141 123.751 119.914 -0.506 0.000 2.398 98 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 98 V C 0.134 175.987 176.094 -0.403 0.000 1.026 98 V CA -0.839 61.105 62.300 -0.592 0.000 0.868 98 V CB 1.585 32.751 31.823 -1.095 0.000 0.982 98 V HN 0.705 nan 8.190 nan 0.000 0.443 99 K N 5.094 125.362 120.400 -0.221 0.000 2.307 99 K HA 0.666 4.986 4.320 -0.000 0.000 0.263 99 K C -1.026 175.560 176.600 -0.023 0.000 0.973 99 K CA -0.583 55.648 56.287 -0.093 0.000 0.846 99 K CB 1.162 33.617 32.500 -0.076 0.000 1.100 99 K HN 0.601 nan 8.250 nan 0.000 0.438 100 L N 5.189 126.456 121.223 0.073 0.000 2.431 100 L HA 0.368 4.708 4.340 -0.000 0.000 0.260 100 L C -1.580 175.291 176.870 0.001 0.000 1.098 100 L CA -2.390 52.498 54.840 0.079 0.000 0.800 100 L CB 0.820 42.965 42.059 0.144 0.000 1.210 100 L HN 0.538 nan 8.230 nan 0.000 0.465 101 P HA -0.180 nan 4.420 nan 0.000 0.218 101 P C 0.399 177.659 177.300 -0.066 0.000 1.146 101 P CA 1.162 64.214 63.100 -0.081 0.000 0.813 101 P CB -0.005 31.599 31.700 -0.159 0.000 0.778 102 D N -2.469 117.886 120.400 -0.075 0.000 2.328 102 D HA 0.113 4.752 4.640 -0.000 0.000 0.226 102 D C 1.441 177.761 176.300 0.033 0.000 1.066 102 D CA 0.526 54.508 54.000 -0.029 0.000 0.861 102 D CB -0.813 39.956 40.800 -0.050 0.000 0.912 102 D HN 0.229 nan 8.370 nan 0.000 0.521 103 G N -0.342 108.485 108.800 0.045 0.000 2.195 103 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 103 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 103 G C -0.060 174.900 174.900 0.101 0.000 0.984 103 G CA 0.077 45.211 45.100 0.055 0.000 0.633 103 G HN 0.452 nan 8.290 nan 0.000 0.525 104 Y N 2.329 122.636 120.300 0.012 0.000 2.411 104 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 104 Y C 0.566 176.520 175.900 0.090 0.000 1.186 104 Y CA 0.313 58.446 58.100 0.054 0.000 1.381 104 Y CB 0.578 39.077 38.460 0.065 0.000 1.273 104 Y HN 0.329 nan 8.280 nan 0.000 0.546 105 E N 5.704 125.682 120.200 -0.370 0.000 2.317 105 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 105 E C -1.616 174.856 176.600 -0.214 0.000 0.885 105 E CA -0.815 55.458 56.400 -0.211 0.000 0.760 105 E CB 2.133 31.727 29.700 -0.176 0.000 1.227 105 E HN 0.484 nan 8.360 nan 0.000 0.434 106 F N -0.915 118.955 119.950 -0.133 0.000 2.664 106 F HA 0.665 5.192 4.527 -0.000 0.000 0.317 106 F C -1.146 174.675 175.800 0.035 0.000 1.108 106 F CA -1.144 56.829 58.000 -0.046 0.000 0.957 106 F CB 1.221 40.279 39.000 0.095 0.000 1.365 106 F HN 0.088 nan 8.300 nan 0.000 0.475 107 K N 0.951 121.492 120.400 0.235 0.000 2.267 107 K HA 0.643 4.963 4.320 -0.000 0.000 0.246 107 K C -2.162 174.656 176.600 0.364 0.000 0.954 107 K CA -0.786 55.585 56.287 0.140 0.000 0.824 107 K CB 2.772 35.315 32.500 0.073 0.000 1.167 107 K HN 0.654 nan 8.250 nan 0.000 0.431 108 F N 3.741 123.757 119.950 0.111 0.000 2.557 108 F HA 0.324 4.851 4.527 0.000 0.000 0.316 108 F C -2.422 173.442 175.800 0.107 0.000 1.141 108 F CA -2.285 55.815 58.000 0.167 0.000 0.922 108 F CB 1.574 40.706 39.000 0.221 0.000 1.194 108 F HN 0.320 nan 8.300 nan 0.000 0.443 109 P HA -0.025 nan 4.420 nan 0.000 0.266 109 P C -0.724 176.503 177.300 -0.122 0.000 1.195 109 P CA 0.042 63.001 63.100 -0.235 0.000 0.768 109 P CB 0.681 32.208 31.700 -0.289 0.000 0.838 110 N N 2.890 121.589 118.700 -0.002 0.000 3.178 110 N HA 0.035 4.775 4.740 -0.000 0.000 0.300 110 N C 1.201 176.751 175.510 0.066 0.000 1.242 110 N CA -0.142 52.970 53.050 0.103 0.000 1.192 110 N CB -0.434 38.115 38.487 0.104 0.000 1.463 110 N HN 0.203 nan 8.380 nan 0.000 0.539 111 R N 0.547 121.071 120.500 0.040 0.000 2.105 111 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 111 R C 1.227 177.564 176.300 0.062 0.000 1.135 111 R CA 1.138 57.256 56.100 0.030 0.000 0.967 111 R CB -0.099 30.217 30.300 0.027 0.000 0.861 111 R HN 0.464 nan 8.270 nan 0.000 0.442 112 L N 0.367 121.650 121.223 0.100 0.000 2.552 112 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 112 L C -0.071 176.850 176.870 0.084 0.000 1.146 112 L CA 0.308 55.200 54.840 0.086 0.000 0.858 112 L CB -0.615 41.501 42.059 0.095 0.000 0.969 112 L HN 0.363 nan 8.230 nan 0.000 0.451 113 N N 0.230 118.988 118.700 0.097 0.000 2.740 113 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 113 N C -0.412 175.174 175.510 0.127 0.000 1.062 113 N CA -0.236 52.871 53.050 0.094 0.000 0.704 113 N CB -0.830 37.691 38.487 0.056 0.000 0.968 113 N HN 0.062 nan 8.380 nan 0.000 0.547 114 L N 1.044 122.381 121.223 0.190 0.000 2.439 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.269 114 L C 1.654 178.714 176.870 0.316 0.000 1.179 114 L CA 0.791 55.744 54.840 0.188 0.000 0.828 114 L CB 0.715 42.849 42.059 0.125 0.000 1.106 114 L HN 0.128 nan 8.230 nan 0.000 0.467 115 E N 1.616 121.939 120.200 0.205 0.000 2.447 115 E HA 0.389 4.739 4.350 -0.000 0.000 0.195 115 E C -0.226 176.542 176.600 0.280 0.000 1.028 115 E CA 0.307 56.851 56.400 0.241 0.000 0.876 115 E CB 0.520 30.293 29.700 0.122 0.000 0.885 115 E HN 0.641 nan 8.360 nan 0.000 0.500 116 A N 0.765 123.598 122.820 0.022 0.000 2.586 116 A HA 0.522 4.842 4.320 -0.000 0.000 0.291 116 A C -1.610 175.665 177.584 -0.515 0.000 1.062 116 A CA -0.741 51.135 52.037 -0.268 0.000 0.666 116 A CB 0.883 19.841 19.000 -0.070 0.000 1.281 116 A HN 0.064 nan 8.150 nan 0.000 0.421 117 I N 1.244 121.456 120.570 -0.597 0.000 2.339 117 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 117 I C 0.257 176.289 176.117 -0.142 0.000 0.994 117 I CA -0.286 60.793 61.300 -0.368 0.000 1.191 117 I CB 1.702 39.479 38.000 -0.372 0.000 1.343 117 I HN 0.813 nan 8.210 nan 0.000 0.458 118 N N 3.940 122.613 118.700 -0.044 0.000 2.181 118 N HA 0.095 4.835 4.740 -0.000 0.000 0.207 118 N C -0.900 174.676 175.510 0.110 0.000 1.182 118 N CA -0.176 52.881 53.050 0.012 0.000 0.893 118 N CB 0.691 39.184 38.487 0.011 0.000 1.032 118 N HN 0.507 nan 8.380 nan 0.000 0.513 119 Y N 1.114 121.405 120.300 -0.015 0.000 2.442 119 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 119 Y C -1.380 174.550 175.900 0.050 0.000 0.976 119 Y CA -1.049 57.063 58.100 0.020 0.000 1.040 119 Y CB 1.163 39.632 38.460 0.015 0.000 1.228 119 Y HN -0.245 nan 8.280 nan 0.000 0.451 120 M N 5.577 124.859 119.600 -0.530 0.000 2.433 120 M HA 0.851 5.331 4.480 -0.000 0.000 0.290 120 M C -2.185 173.781 176.300 -0.557 0.000 1.173 120 M CA -0.524 54.566 55.300 -0.350 0.000 0.905 120 M CB 2.131 34.679 32.600 -0.087 0.000 1.692 120 M HN 0.886 nan 8.290 nan 0.000 0.462 121 A N 2.846 125.498 122.820 -0.280 0.000 2.540 121 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 121 A C -1.686 175.947 177.584 0.083 0.000 1.056 121 A CA -0.389 51.567 52.037 -0.136 0.000 0.700 121 A CB 1.446 20.374 19.000 -0.120 0.000 1.280 121 A HN 1.084 nan 8.150 nan 0.000 0.398 122 A N 1.657 124.549 122.820 0.120 0.000 2.320 122 A HA 0.791 5.111 4.320 -0.000 0.000 0.334 122 A C -0.083 177.630 177.584 0.214 0.000 1.147 122 A CA -0.142 52.039 52.037 0.241 0.000 0.820 122 A CB 0.535 19.688 19.000 0.254 0.000 1.218 122 A HN 1.058 nan 8.150 nan 0.000 0.482 123 D N 0.231 120.792 120.400 0.267 0.000 2.507 123 D HA 0.355 4.995 4.640 -0.000 0.000 0.280 123 D C 1.153 177.565 176.300 0.187 0.000 1.219 123 D CA 0.205 54.335 54.000 0.217 0.000 1.085 123 D CB -0.002 40.934 40.800 0.226 0.000 1.134 123 D HN 0.447 nan 8.370 nan 0.000 0.583 124 G N -1.474 107.419 108.800 0.154 0.000 2.776 124 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 124 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 124 G C 0.581 175.556 174.900 0.126 0.000 1.145 124 G CA 0.119 45.289 45.100 0.117 0.000 0.791 124 G HN 0.441 nan 8.290 nan 0.000 0.530 125 D N -0.890 119.624 120.400 0.189 0.000 2.398 125 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 125 D C -0.706 175.749 176.300 0.258 0.000 1.094 125 D CA -0.227 53.894 54.000 0.201 0.000 0.839 125 D CB 0.613 41.559 40.800 0.243 0.000 0.963 125 D HN 0.188 nan 8.370 nan 0.000 0.506 126 F N 2.034 122.006 119.950 0.036 0.000 2.500 126 F HA 0.284 4.811 4.527 -0.000 0.000 0.349 126 F C -0.266 175.500 175.800 -0.057 0.000 1.127 126 F CA -1.314 56.636 58.000 -0.083 0.000 0.998 126 F CB 1.039 40.024 39.000 -0.025 0.000 1.237 126 F HN -0.421 nan 8.300 nan 0.000 0.439 127 K N 7.652 127.869 120.400 -0.304 0.000 2.250 127 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 127 K C -0.378 175.897 176.600 -0.542 0.000 1.098 127 K CA -0.570 55.525 56.287 -0.320 0.000 0.916 127 K CB 0.285 32.681 32.500 -0.172 0.000 1.209 127 K HN 0.472 nan 8.250 nan 0.000 0.461 128 I N 4.632 124.879 120.570 -0.538 0.000 2.683 128 I HA -0.060 4.110 4.170 -0.000 0.000 0.286 128 I C 1.159 177.102 176.117 -0.290 0.000 1.175 128 I CA 0.439 61.440 61.300 -0.498 0.000 1.429 128 I CB 0.750 38.557 38.000 -0.320 0.000 1.371 128 I HN 0.662 nan 8.210 nan 0.000 0.569 129 K N 3.397 123.647 120.400 -0.250 0.000 2.365 129 K HA 0.138 4.458 4.320 -0.000 0.000 0.195 129 K C 0.281 176.813 176.600 -0.114 0.000 1.079 129 K CA 0.471 56.668 56.287 -0.150 0.000 0.979 129 K CB 0.437 32.864 32.500 -0.121 0.000 0.929 129 K HN 0.804 nan 8.250 nan 0.000 0.523 130 S N -0.825 114.800 115.700 -0.124 0.000 2.558 130 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 130 S C -1.057 173.470 174.600 -0.121 0.000 1.143 130 S CA -0.927 57.213 58.200 -0.099 0.000 0.865 130 S CB 1.876 65.031 63.200 -0.075 0.000 1.102 130 S HN -0.204 nan 8.310 nan 0.000 0.454 131 V N 1.121 120.951 119.914 -0.139 0.000 2.623 131 V HA 0.915 5.035 4.120 -0.000 0.000 0.304 131 V C -0.035 175.864 176.094 -0.326 0.000 1.054 131 V CA -0.061 62.095 62.300 -0.241 0.000 0.882 131 V CB 1.365 33.049 31.823 -0.233 0.000 1.002 131 V HN 1.475 nan 8.190 nan 0.000 0.424 132 A N 4.395 126.955 122.820 -0.433 0.000 2.435 132 A HA 0.978 5.298 4.320 -0.000 0.000 0.304 132 A C -1.447 175.806 177.584 -0.551 0.000 1.064 132 A CA -0.419 51.402 52.037 -0.361 0.000 0.727 132 A CB 1.350 20.263 19.000 -0.145 0.000 1.284 132 A HN 0.605 nan 8.150 nan 0.000 0.415 133 F N 1.571 121.520 119.950 -0.001 0.000 2.495 133 F HA 0.451 4.978 4.527 -0.000 0.000 0.327 133 F C 0.403 176.205 175.800 0.004 0.000 1.103 133 F CA -0.622 57.380 58.000 0.003 0.000 0.949 133 F CB 1.925 40.926 39.000 0.002 0.000 1.142 133 F HN 0.720 nan 8.300 nan 0.000 0.457 134 D N 0.000 120.495 120.400 0.159 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 54.058 54.000 0.096 0.000 0.868 134 D CB 0.000 40.833 40.800 0.056 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683