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 2wh4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG A 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 1.169 121.581 120.400 0.020 0.000 3.654 2 K HA 0.511 4.831 4.320 -0.000 0.000 0.263 2 K C -0.140 176.476 176.600 0.027 0.000 1.476 2 K CA -0.564 55.737 56.287 0.023 0.000 1.369 2 K CB 0.883 33.400 32.500 0.028 0.000 2.428 2 K HN 0.323 nan 8.250 nan 0.000 0.520 3 K N 1.346 121.768 120.400 0.037 0.000 2.139 3 K HA 0.464 4.784 4.320 -0.000 0.000 0.243 3 K C -1.474 175.155 176.600 0.047 0.000 0.983 3 K CA -0.557 55.755 56.287 0.043 0.000 0.890 3 K CB 1.959 34.491 32.500 0.054 0.000 1.090 3 K HN 0.082 nan 8.250 nan 0.000 0.445 4 V N 3.044 122.987 119.914 0.048 0.000 2.709 4 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 4 V C -1.645 174.485 176.094 0.060 0.000 1.062 4 V CA -0.388 61.939 62.300 0.044 0.000 0.901 4 V CB 1.649 33.489 31.823 0.030 0.000 1.003 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 V N 6.211 126.161 119.914 0.060 0.000 4.275 5 V HA 0.600 4.720 4.120 -0.000 0.000 0.316 5 V C 0.172 176.296 176.094 0.049 0.000 1.010 5 V CA 0.536 62.883 62.300 0.078 0.000 1.561 5 V CB 0.561 32.472 31.823 0.147 0.000 0.642 5 V HN 2.646 nan 8.190 nan 0.000 0.477 6 A N 2.403 125.252 122.820 0.049 0.000 2.914 6 A HA -0.097 4.223 4.320 -0.000 0.000 0.280 6 A C 0.425 178.000 177.584 -0.015 0.000 1.447 6 A CA 1.164 53.249 52.037 0.079 0.000 0.759 6 A CB -2.508 16.568 19.000 0.127 0.000 1.034 6 A HN 2.242 nan 8.150 nan 0.000 0.529 7 V N -2.182 117.701 119.914 -0.052 0.000 3.133 7 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 7 V C 0.668 176.656 176.094 -0.177 0.000 1.084 7 V CA 0.071 62.304 62.300 -0.111 0.000 1.089 7 V CB 1.744 33.531 31.823 -0.060 0.000 1.073 7 V HN 1.824 nan 8.190 nan 0.000 0.477 8 V N 0.528 120.320 119.914 -0.203 0.000 2.757 8 V HA 0.454 4.574 4.120 -0.000 0.000 0.262 8 V C -0.312 175.683 176.094 -0.166 0.000 0.971 8 V CA -0.754 61.406 62.300 -0.233 0.000 0.906 8 V CB 0.155 31.742 31.823 -0.394 0.000 1.056 8 V HN 1.260 nan 8.190 nan 0.000 0.489 9 K N 4.551 124.889 120.400 -0.104 0.000 2.180 9 K HA 0.838 5.158 4.320 -0.000 0.000 0.251 9 K C -0.548 176.012 176.600 -0.066 0.000 1.014 9 K CA -0.408 55.840 56.287 -0.065 0.000 0.913 9 K CB 1.666 34.146 32.500 -0.033 0.000 1.008 9 K HN 1.204 nan 8.250 nan 0.000 0.490 10 L N -2.932 118.267 121.223 -0.040 0.000 2.940 10 L HA 0.148 4.488 4.340 -0.000 0.000 0.247 10 L C -1.575 175.282 176.870 -0.021 0.000 0.970 10 L CA -0.931 53.884 54.840 -0.041 0.000 1.003 10 L CB 1.244 43.262 42.059 -0.068 0.000 1.552 10 L HN 0.856 nan 8.230 nan 0.000 0.432 11 Q N 2.293 122.078 119.800 -0.026 0.000 2.230 11 Q HA 0.861 5.201 4.340 -0.000 0.000 0.248 11 Q C -1.297 174.675 176.000 -0.047 0.000 0.915 11 Q CA -0.774 55.019 55.803 -0.017 0.000 0.900 11 Q CB 2.381 31.106 28.738 -0.021 0.000 1.229 11 Q HN 0.732 nan 8.270 nan 0.000 0.439 12 L N 1.778 122.988 121.223 -0.021 0.000 2.424 12 L HA 0.567 4.907 4.340 -0.000 0.000 0.258 12 L C -2.318 174.590 176.870 0.065 0.000 0.995 12 L CA -2.291 52.520 54.840 -0.049 0.000 0.821 12 L CB 2.654 44.533 42.059 -0.300 0.000 1.383 12 L HN 0.626 nan 8.230 nan 0.000 0.410 13 P HA 0.219 nan 4.420 nan 0.000 0.343 13 P C -0.104 177.253 177.300 0.095 0.000 1.358 13 P CA -0.117 62.999 63.100 0.027 0.000 0.802 13 P CB 0.579 32.274 31.700 -0.009 0.000 1.886 14 A N -0.309 122.533 122.820 0.036 0.000 2.847 14 A HA 0.244 4.564 4.320 -0.000 0.000 0.194 14 A C 2.193 179.800 177.584 0.039 0.000 1.893 14 A CA 1.144 53.190 52.037 0.015 0.000 0.983 14 A CB -1.894 17.107 19.000 0.002 0.000 1.762 14 A HN 0.529 nan 8.150 nan 0.000 0.802 15 G N -0.940 107.862 108.800 0.003 0.000 2.443 15 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 15 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 15 G C 0.890 175.818 174.900 0.046 0.000 1.131 15 G CA 0.817 45.920 45.100 0.005 0.000 0.775 15 G HN 0.663 nan 8.290 nan 0.000 0.547 16 K N 1.056 121.477 120.400 0.034 0.000 2.453 16 K HA 0.381 4.701 4.320 -0.000 0.000 0.280 16 K C -0.634 175.976 176.600 0.017 0.000 1.045 16 K CA 0.352 56.649 56.287 0.017 0.000 1.059 16 K CB -0.072 32.431 32.500 0.005 0.000 0.901 16 K HN 0.206 nan 8.250 nan 0.000 0.475 17 A N 3.251 126.057 122.820 -0.023 0.000 2.596 17 A HA 0.440 4.760 4.320 -0.000 0.000 0.305 17 A C 0.045 177.562 177.584 -0.111 0.000 1.032 17 A CA 0.072 52.049 52.037 -0.099 0.000 0.776 17 A CB 1.303 20.205 19.000 -0.164 0.000 1.253 17 A HN 0.750 nan 8.150 nan 0.000 0.402 18 T N 0.247 114.730 114.554 -0.118 0.000 5.270 18 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 18 T C -2.469 172.196 174.700 -0.057 0.000 2.220 18 T CA 0.751 62.800 62.100 -0.084 0.000 3.806 18 T CB -1.611 67.222 68.868 -0.059 0.000 0.150 18 T HN 0.985 nan 8.240 nan 0.000 0.488 19 P HA 0.362 nan 4.420 nan 0.000 0.260 19 P C 1.051 178.328 177.300 -0.039 0.000 1.185 19 P CA 0.910 63.987 63.100 -0.038 0.000 0.763 19 P CB 0.632 32.311 31.700 -0.035 0.000 0.776 20 A N 6.216 129.019 122.820 -0.029 0.000 1.927 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 20 A C -0.379 177.188 177.584 -0.028 0.000 1.185 20 A CA 1.825 53.847 52.037 -0.026 0.000 0.639 20 A CB -2.277 16.712 19.000 -0.018 0.000 0.820 20 A HN 0.418 nan 8.150 nan 0.000 0.451 21 P HA -0.153 nan 4.420 nan 0.000 0.213 21 P C -1.268 176.012 177.300 -0.034 0.000 1.176 21 P CA 2.155 65.239 63.100 -0.026 0.000 0.919 21 P CB -0.912 30.775 31.700 -0.023 0.000 0.791 22 P HA -0.105 nan 4.420 nan 0.000 0.210 22 P C 1.433 178.697 177.300 -0.060 0.000 1.191 22 P CA 1.340 64.408 63.100 -0.053 0.000 0.917 22 P CB -0.615 31.045 31.700 -0.066 0.000 0.778 23 V N -3.612 116.261 119.914 -0.068 0.000 3.324 23 V HA 0.484 4.604 4.120 -0.000 0.000 0.192 23 V C 1.818 177.885 176.094 -0.044 0.000 1.223 23 V CA 0.505 62.769 62.300 -0.060 0.000 1.400 23 V CB -1.640 30.148 31.823 -0.058 0.000 1.277 23 V HN 0.412 nan 8.190 nan 0.000 0.486 24 G N 1.073 109.853 108.800 -0.035 0.000 2.692 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.339 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.339 24 G C -0.769 174.117 174.900 -0.025 0.000 1.226 24 G CA 1.021 46.106 45.100 -0.025 0.000 0.979 24 G HN 0.583 nan 8.290 nan 0.000 0.549 25 P HA 0.073 nan 4.420 nan 0.000 0.222 25 P C 2.047 179.335 177.300 -0.019 0.000 1.142 25 P CA 2.460 65.553 63.100 -0.011 0.000 0.788 25 P CB -0.397 31.299 31.700 -0.006 0.000 0.767 26 A N -0.359 122.435 122.820 -0.042 0.000 2.042 26 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 26 A C 1.859 179.369 177.584 -0.122 0.000 1.167 26 A CA 2.161 54.154 52.037 -0.074 0.000 0.649 26 A CB -1.282 17.669 19.000 -0.081 0.000 0.809 26 A HN 0.416 nan 8.150 nan 0.000 0.457 27 L N -6.484 114.671 121.223 -0.113 0.000 3.467 27 L HA 0.461 4.801 4.340 -0.000 0.000 0.315 27 L C 1.771 178.606 176.870 -0.059 0.000 1.184 27 L CA 0.628 55.374 54.840 -0.157 0.000 1.124 27 L CB -0.482 41.394 42.059 -0.305 0.000 1.585 27 L HN 0.061 nan 8.230 nan 0.000 0.617 28 G N 0.254 109.038 108.800 -0.027 0.000 2.484 28 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 28 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 28 G C 1.337 176.254 174.900 0.030 0.000 1.130 28 G CA 0.354 45.455 45.100 0.002 0.000 0.784 28 G HN 0.275 nan 8.290 nan 0.000 0.543 29 Q N 0.542 120.377 119.800 0.059 0.000 2.123 29 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 29 Q C 1.047 177.091 176.000 0.073 0.000 0.966 29 Q CA 0.861 56.707 55.803 0.072 0.000 0.845 29 Q CB -0.325 28.477 28.738 0.106 0.000 0.907 29 Q HN 0.577 nan 8.270 nan 0.000 0.439 30 H N 0.258 119.302 119.070 -0.045 0.000 2.708 30 H HA 0.330 4.886 4.556 -0.000 0.000 0.309 30 H C 0.080 175.388 175.328 -0.034 0.000 1.084 30 H CA 0.354 56.376 56.048 -0.043 0.000 1.165 30 H CB -0.612 29.113 29.762 -0.063 0.000 1.388 30 H HN 0.317 nan 8.280 nan 0.000 0.553 31 G N 0.640 109.473 108.800 0.055 0.000 2.402 31 G HA2 0.071 4.031 3.960 -0.000 0.000 0.206 31 G HA3 0.071 4.031 3.960 -0.000 0.000 0.206 31 G C -0.134 174.795 174.900 0.049 0.000 0.637 31 G CA 0.270 45.392 45.100 0.037 0.000 0.974 31 G HN 0.764 nan 8.290 nan 0.000 0.308 32 A N 2.932 125.778 122.820 0.043 0.000 2.493 32 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 32 A C -0.472 177.150 177.584 0.064 0.000 1.152 32 A CA -0.778 51.297 52.037 0.064 0.000 0.643 32 A CB 0.872 19.892 19.000 0.033 0.000 1.316 32 A HN 0.722 nan 8.150 nan 0.000 0.469 33 N N 1.121 119.887 118.700 0.110 0.000 2.425 33 N HA 0.339 5.079 4.740 -0.000 0.000 0.268 33 N C 0.278 175.830 175.510 0.071 0.000 0.991 33 N CA -0.461 52.651 53.050 0.105 0.000 0.931 33 N CB 1.441 40.029 38.487 0.169 0.000 1.130 33 N HN 0.477 nan 8.380 nan 0.000 0.493 34 I N 1.443 122.043 120.570 0.051 0.000 3.428 34 I HA -0.059 4.111 4.170 -0.000 0.000 0.286 34 I C 1.995 178.141 176.117 0.049 0.000 1.287 34 I CA 0.623 61.953 61.300 0.049 0.000 1.396 34 I CB -0.490 37.523 38.000 0.020 0.000 1.062 34 I HN 0.595 nan 8.210 nan 0.000 0.471 35 M N 0.938 120.574 119.600 0.060 0.000 2.142 35 M HA -0.121 4.359 4.480 -0.000 0.000 0.256 35 M C 1.830 178.179 176.300 0.082 0.000 1.098 35 M CA 1.654 56.988 55.300 0.056 0.000 1.151 35 M CB -0.361 32.274 32.600 0.058 0.000 1.299 35 M HN 0.063 nan 8.290 nan 0.000 0.431 36 E N -0.662 119.622 120.200 0.141 0.000 2.533 36 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 36 E C 0.872 177.597 176.600 0.207 0.000 1.101 36 E CA 0.575 57.109 56.400 0.222 0.000 0.894 36 E CB -0.060 29.841 29.700 0.334 0.000 0.843 36 E HN 0.569 nan 8.360 nan 0.000 0.552 37 F N -1.641 118.208 119.950 -0.168 0.000 2.671 37 F HA 0.076 4.603 4.527 -0.000 0.000 0.303 37 F C 1.479 177.149 175.800 -0.217 0.000 0.935 37 F CA 0.216 57.970 58.000 -0.411 0.000 1.136 37 F CB -0.331 38.303 39.000 -0.610 0.000 0.929 37 F HN -0.078 nan 8.300 nan 0.000 0.659 38 V N 1.297 121.096 119.914 -0.192 0.000 2.380 38 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 38 V C 1.926 177.941 176.094 -0.131 0.000 1.063 38 V CA 2.801 64.969 62.300 -0.219 0.000 1.055 38 V CB -0.290 31.477 31.823 -0.093 0.000 0.657 38 V HN 0.404 nan 8.190 nan 0.000 0.455 39 K N -0.089 120.270 120.400 -0.068 0.000 2.190 39 K HA 0.341 4.661 4.320 -0.000 0.000 0.202 39 K C 2.288 178.889 176.600 0.001 0.000 1.045 39 K CA 0.958 57.233 56.287 -0.020 0.000 0.976 39 K CB -0.464 32.041 32.500 0.009 0.000 0.849 39 K HN 0.404 nan 8.250 nan 0.000 0.468 40 A N 1.118 123.950 122.820 0.020 0.000 2.032 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 40 A C 1.923 179.595 177.584 0.146 0.000 1.165 40 A CA 1.387 53.491 52.037 0.111 0.000 0.645 40 A CB -0.643 18.429 19.000 0.120 0.000 0.807 40 A HN 0.371 nan 8.150 nan 0.000 0.453 41 F N 1.062 120.863 119.950 -0.249 0.000 2.118 41 F HA 0.015 4.542 4.527 -0.000 0.000 0.293 41 F C 1.327 177.068 175.800 -0.097 0.000 1.102 41 F CA 1.359 59.208 58.000 -0.251 0.000 1.247 41 F CB -0.236 38.296 39.000 -0.780 0.000 1.017 41 F HN 0.171 nan 8.300 nan 0.000 0.475 42 N N 0.999 119.607 118.700 -0.154 0.000 2.535 42 N HA 0.024 4.764 4.740 -0.000 0.000 0.203 42 N C 1.115 176.546 175.510 -0.132 0.000 1.301 42 N CA 0.766 53.695 53.050 -0.202 0.000 0.859 42 N CB -0.093 38.353 38.487 -0.068 0.000 1.055 42 N HN 0.436 nan 8.380 nan 0.000 0.457 43 A N -0.636 122.127 122.820 -0.095 0.000 2.197 43 A HA 0.442 4.762 4.320 -0.000 0.000 0.210 43 A C 1.800 179.351 177.584 -0.055 0.000 1.180 43 A CA 0.641 52.662 52.037 -0.027 0.000 0.846 43 A CB 0.423 19.458 19.000 0.059 0.000 0.884 43 A HN 0.255 nan 8.150 nan 0.000 0.487 44 A N -1.740 121.005 122.820 -0.125 0.000 2.312 44 A HA 0.264 4.584 4.320 -0.000 0.000 0.215 44 A C 1.809 179.261 177.584 -0.220 0.000 1.256 44 A CA 1.226 53.184 52.037 -0.133 0.000 0.966 44 A CB -0.243 18.705 19.000 -0.087 0.000 1.053 44 A HN 0.224 nan 8.150 nan 0.000 0.510 45 T N 0.246 114.571 114.554 -0.381 0.000 2.896 45 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 45 T C 2.148 176.727 174.700 -0.202 0.000 1.050 45 T CA 1.280 63.147 62.100 -0.389 0.000 1.140 45 T CB -0.170 68.316 68.868 -0.637 0.000 0.877 45 T HN 0.485 nan 8.240 nan 0.000 0.457 46 A N 1.781 124.501 122.820 -0.167 0.000 2.066 46 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 46 A C 2.108 179.651 177.584 -0.069 0.000 1.157 46 A CA 1.630 53.610 52.037 -0.095 0.000 0.670 46 A CB -0.630 18.325 19.000 -0.076 0.000 0.804 46 A HN 0.495 nan 8.150 nan 0.000 0.453 47 N N 0.259 118.913 118.700 -0.076 0.000 2.220 47 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 47 N C 1.897 177.381 175.510 -0.044 0.000 1.023 47 N CA 2.054 55.073 53.050 -0.051 0.000 0.856 47 N CB -0.400 38.058 38.487 -0.048 0.000 0.997 47 N HN 0.569 nan 8.380 nan 0.000 0.429 48 M N -2.796 116.771 119.600 -0.055 0.000 2.160 48 M HA 0.354 4.834 4.480 -0.000 0.000 0.264 48 M C 1.162 177.447 176.300 -0.024 0.000 1.073 48 M CA 1.492 56.770 55.300 -0.036 0.000 1.142 48 M CB 0.067 32.643 32.600 -0.039 0.000 1.358 48 M HN 0.088 nan 8.290 nan 0.000 0.422 49 G N 0.749 109.528 108.800 -0.035 0.000 2.725 49 G HA2 0.332 4.292 3.960 -0.000 0.000 0.098 49 G HA3 0.332 4.292 3.960 -0.000 0.000 0.098 49 G C -1.678 173.209 174.900 -0.021 0.000 1.188 49 G CA 0.128 45.220 45.100 -0.014 0.000 1.237 49 G HN 0.574 nan 8.290 nan 0.000 0.596 50 D N -1.232 119.168 120.400 0.000 0.000 4.239 50 D HA 0.573 5.213 4.640 -0.000 0.000 0.242 50 D C 0.238 176.549 176.300 0.018 0.000 1.453 50 D CA 0.742 54.741 54.000 -0.001 0.000 0.841 50 D CB 0.195 40.998 40.800 0.006 0.000 1.362 50 D HN 0.735 nan 8.370 nan 0.000 0.855 51 A N 0.327 123.145 122.820 -0.002 0.000 2.523 51 A HA 0.806 5.126 4.320 -0.000 0.000 0.212 51 A C -0.481 176.963 177.584 -0.233 0.000 2.213 51 A CA -0.204 51.785 52.037 -0.081 0.000 1.683 51 A CB 0.422 19.462 19.000 0.067 0.000 1.169 51 A HN 0.478 nan 8.150 nan 0.000 0.397 52 I N 0.788 121.195 120.570 -0.271 0.000 2.588 52 I HA 0.402 4.572 4.170 -0.000 0.000 0.278 52 I C -1.022 175.056 176.117 -0.064 0.000 1.144 52 I CA -0.676 60.499 61.300 -0.208 0.000 1.074 52 I CB 1.626 39.389 38.000 -0.395 0.000 1.235 52 I HN 0.444 nan 8.210 nan 0.000 0.472 53 V N 6.781 126.724 119.914 0.048 0.000 2.334 53 V HA 0.681 4.801 4.120 -0.000 0.000 0.267 53 V C -2.314 173.856 176.094 0.127 0.000 1.040 53 V CA -1.749 60.609 62.300 0.098 0.000 0.866 53 V CB 0.534 32.435 31.823 0.130 0.000 1.019 53 V HN 0.625 nan 8.190 nan 0.000 0.468 54 P HA 0.078 nan 4.420 nan 0.000 0.263 54 P C -0.343 177.019 177.300 0.103 0.000 1.276 54 P CA 0.498 63.639 63.100 0.069 0.000 0.986 54 P CB 1.279 33.005 31.700 0.044 0.000 1.105 55 V N 5.090 125.086 119.914 0.137 0.000 2.334 55 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 55 V C 0.188 176.349 176.094 0.111 0.000 1.016 55 V CA -0.785 61.628 62.300 0.188 0.000 0.832 55 V CB 0.806 32.853 31.823 0.373 0.000 0.999 55 V HN 0.506 nan 8.190 nan 0.000 0.439 56 E N 6.746 126.992 120.200 0.077 0.000 2.130 56 E HA 0.520 4.870 4.350 -0.000 0.000 0.284 56 E C -1.145 175.465 176.600 0.016 0.000 1.018 56 E CA -0.741 55.670 56.400 0.018 0.000 0.817 56 E CB 1.480 31.185 29.700 0.009 0.000 1.078 56 E HN 0.549 nan 8.360 nan 0.000 0.396 57 I N 3.175 123.704 120.570 -0.068 0.000 2.359 57 I HA 0.192 4.362 4.170 -0.000 0.000 0.294 57 I C 0.296 176.335 176.117 -0.130 0.000 0.987 57 I CA -0.297 60.940 61.300 -0.105 0.000 1.225 57 I CB 1.901 39.684 38.000 -0.363 0.000 1.366 57 I HN 0.526 nan 8.210 nan 0.000 0.466 58 T N 6.223 120.723 114.554 -0.089 0.000 2.927 58 T HA 0.751 5.101 4.350 -0.000 0.000 0.281 58 T C -0.046 174.425 174.700 -0.382 0.000 0.998 58 T CA -0.336 61.649 62.100 -0.192 0.000 1.019 58 T CB 0.969 69.759 68.868 -0.130 0.000 1.061 58 T HN 0.281 nan 8.240 nan 0.000 0.518 59 I N 0.871 121.140 120.570 -0.502 0.000 2.769 59 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 59 I C -1.324 174.413 176.117 -0.634 0.000 1.128 59 I CA -1.060 59.919 61.300 -0.535 0.000 1.031 59 I CB 1.996 39.893 38.000 -0.171 0.000 1.235 59 I HN 0.568 nan 8.210 nan 0.000 0.423 60 Y N 1.250 121.579 120.300 0.047 0.000 2.790 60 Y HA 0.609 5.159 4.550 -0.000 0.000 0.323 60 Y C 1.069 176.981 175.900 0.021 0.000 1.230 60 Y CA -0.970 57.145 58.100 0.025 0.000 1.121 60 Y CB 0.802 39.264 38.460 0.002 0.000 1.328 60 Y HN 0.528 nan 8.280 nan 0.000 0.514 61 A N -0.404 122.527 122.820 0.184 0.000 1.969 61 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 61 A C 0.887 178.518 177.584 0.079 0.000 1.169 61 A CA 1.697 53.791 52.037 0.095 0.000 0.635 61 A CB -0.729 18.311 19.000 0.066 0.000 0.810 61 A HN 0.760 nan 8.150 nan 0.000 0.445 62 D N 0.506 120.964 120.400 0.097 0.000 2.494 62 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 62 D C 0.317 176.649 176.300 0.052 0.000 1.223 62 D CA 0.566 54.600 54.000 0.058 0.000 0.865 62 D CB -0.322 40.501 40.800 0.039 0.000 0.974 62 D HN 0.536 nan 8.370 nan 0.000 0.491 63 R N -1.060 119.477 120.500 0.062 0.000 3.569 63 R HA -0.236 4.104 4.340 -0.000 0.000 0.260 63 R C 0.124 176.456 176.300 0.053 0.000 1.078 63 R CA 0.659 56.797 56.100 0.063 0.000 0.716 63 R CB -3.070 27.267 30.300 0.062 0.000 1.088 63 R HN 0.129 nan 8.270 nan 0.000 0.473 64 S N -0.603 115.115 115.700 0.029 0.000 2.652 64 S HA 0.832 5.302 4.470 -0.000 0.000 0.267 64 S C -0.028 174.493 174.600 -0.130 0.000 1.201 64 S CA -0.030 58.100 58.200 -0.116 0.000 0.996 64 S CB 0.396 63.711 63.200 0.192 0.000 1.054 64 S HN 0.750 nan 8.310 nan 0.000 0.561 65 F N -1.919 118.084 119.950 0.088 0.000 2.900 65 F HA 0.527 5.054 4.527 -0.000 0.000 0.321 65 F C -0.624 175.290 175.800 0.189 0.000 1.160 65 F CA -0.733 57.232 58.000 -0.058 0.000 0.890 65 F CB 1.358 40.279 39.000 -0.133 0.000 1.334 65 F HN 0.398 nan 8.300 nan 0.000 0.459 66 T N 2.095 116.945 114.554 0.492 0.000 3.428 66 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 66 T C -1.171 173.727 174.700 0.329 0.000 1.323 66 T CA -0.435 61.906 62.100 0.401 0.000 1.647 66 T CB -0.921 68.101 68.868 0.256 0.000 0.871 66 T HN 0.794 nan 8.240 nan 0.000 0.627 67 F N 2.354 122.418 119.950 0.190 0.000 2.552 67 F HA 0.525 5.052 4.527 -0.000 0.000 0.342 67 F C -0.216 175.672 175.800 0.147 0.000 1.257 67 F CA -1.414 56.650 58.000 0.106 0.000 1.058 67 F CB -1.124 37.962 39.000 0.143 0.000 1.288 67 F HN -0.010 nan 8.300 nan 0.000 0.627 68 V N 3.891 123.857 119.914 0.087 0.000 2.455 68 V HA 0.195 4.315 4.120 -0.000 0.000 0.273 68 V C 0.589 176.725 176.094 0.071 0.000 1.045 68 V CA -0.310 62.001 62.300 0.018 0.000 0.976 68 V CB 0.748 32.587 31.823 0.027 0.000 0.993 68 V HN 0.841 nan 8.190 nan 0.000 0.475 69 T N 6.135 120.716 114.554 0.045 0.000 2.907 69 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 69 T C -0.109 174.621 174.700 0.049 0.000 1.004 69 T CA -0.655 61.495 62.100 0.083 0.000 1.063 69 T CB 1.472 70.382 68.868 0.070 0.000 0.992 69 T HN 0.643 nan 8.240 nan 0.000 0.483 70 K N 0.458 120.894 120.400 0.059 0.000 2.283 70 K HA 0.548 4.868 4.320 -0.000 0.000 0.257 70 K C -0.178 176.448 176.600 0.043 0.000 1.066 70 K CA -0.993 55.319 56.287 0.041 0.000 0.891 70 K CB 1.429 33.952 32.500 0.039 0.000 1.438 70 K HN 0.731 nan 8.250 nan 0.000 0.464 71 T N 0.539 115.116 114.554 0.038 0.000 2.919 71 T HA 0.216 4.566 4.350 -0.000 0.000 0.302 71 T C -2.241 172.493 174.700 0.055 0.000 1.031 71 T CA -1.420 60.708 62.100 0.045 0.000 1.127 71 T CB 0.526 69.419 68.868 0.041 0.000 0.952 71 T HN 0.250 nan 8.240 nan 0.000 0.540 72 P HA 0.144 nan 4.420 nan 0.000 0.266 72 P C -2.591 174.764 177.300 0.091 0.000 1.193 72 P CA -1.187 61.959 63.100 0.076 0.000 0.770 72 P CB -0.875 30.905 31.700 0.133 0.000 0.836 73 P HA -0.119 nan 4.420 nan 0.000 0.261 73 P C 0.922 178.282 177.300 0.100 0.000 1.165 73 P CA 0.732 63.875 63.100 0.072 0.000 0.759 73 P CB -0.040 31.696 31.700 0.059 0.000 0.772 74 A N 3.153 126.013 122.820 0.068 0.000 2.234 74 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 74 A C 2.207 179.829 177.584 0.064 0.000 1.167 74 A CA 1.880 53.952 52.037 0.058 0.000 0.698 74 A CB -1.046 17.973 19.000 0.033 0.000 0.779 74 A HN 0.519 nan 8.150 nan 0.000 0.475 75 S N -2.546 113.204 115.700 0.084 0.000 2.527 75 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 75 S C 1.541 176.222 174.600 0.135 0.000 0.985 75 S CA 0.724 58.975 58.200 0.085 0.000 0.921 75 S CB -0.370 62.875 63.200 0.076 0.000 0.772 75 S HN 0.692 nan 8.310 nan 0.000 0.529 76 Y N 2.046 122.353 120.300 0.013 0.000 2.266 76 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 76 Y C 1.658 177.565 175.900 0.012 0.000 1.127 76 Y CA 1.036 59.144 58.100 0.013 0.000 1.140 76 Y CB -0.537 37.933 38.460 0.016 0.000 1.071 76 Y HN 0.183 nan 8.280 nan 0.000 0.525 77 L N 0.198 121.405 121.223 -0.026 0.000 2.187 77 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 77 L C 2.458 179.261 176.870 -0.112 0.000 1.100 77 L CA 1.716 56.484 54.840 -0.120 0.000 0.765 77 L CB -0.664 41.391 42.059 -0.007 0.000 0.904 77 L HN 0.333 nan 8.230 nan 0.000 0.437 78 I N -0.632 119.904 120.570 -0.056 0.000 2.584 78 I HA -0.174 3.996 4.170 -0.000 0.000 0.255 78 I C 2.775 178.858 176.117 -0.056 0.000 1.145 78 I CA 0.726 62.003 61.300 -0.039 0.000 1.462 78 I CB 0.022 38.018 38.000 -0.006 0.000 1.102 78 I HN 0.206 nan 8.210 nan 0.000 0.433 79 R N 1.517 121.973 120.500 -0.074 0.000 2.089 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.222 79 R C 2.208 178.444 176.300 -0.107 0.000 1.151 79 R CA 2.110 58.170 56.100 -0.068 0.000 0.908 79 R CB -0.656 29.623 30.300 -0.034 0.000 0.813 79 R HN 0.341 nan 8.270 nan 0.000 0.440 80 K N 0.802 121.081 120.400 -0.200 0.000 2.293 80 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 80 K C 1.840 178.366 176.600 -0.124 0.000 1.045 80 K CA 1.753 57.930 56.287 -0.183 0.000 0.933 80 K CB -0.341 31.977 32.500 -0.302 0.000 0.736 80 K HN 0.179 nan 8.250 nan 0.000 0.463 81 A N 0.794 123.544 122.820 -0.117 0.000 2.178 81 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 81 A C 2.080 179.638 177.584 -0.045 0.000 1.157 81 A CA 1.410 53.404 52.037 -0.071 0.000 0.689 81 A CB -0.352 18.614 19.000 -0.057 0.000 0.787 81 A HN 0.546 nan 8.150 nan 0.000 0.465 82 A N -2.594 120.200 122.820 -0.045 0.000 2.653 82 A HA 0.490 4.810 4.320 -0.000 0.000 0.248 82 A C 1.250 178.817 177.584 -0.029 0.000 1.211 82 A CA 0.861 52.881 52.037 -0.028 0.000 0.991 82 A CB -0.399 18.590 19.000 -0.019 0.000 1.252 82 A HN 1.895 nan 8.150 nan 0.000 0.593 83 G N 0.411 109.188 108.800 -0.039 0.000 2.417 83 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.291 83 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.291 83 G C -0.437 174.449 174.900 -0.023 0.000 1.094 83 G CA 0.379 45.461 45.100 -0.031 0.000 1.146 83 G HN 0.686 nan 8.290 nan 0.000 0.519 84 L N -0.163 121.046 121.223 -0.024 0.000 2.376 84 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 84 L C 1.296 178.167 176.870 0.002 0.000 0.987 84 L CA -1.066 53.766 54.840 -0.015 0.000 0.828 84 L CB 1.542 43.590 42.059 -0.018 0.000 1.249 84 L HN 0.366 nan 8.230 nan 0.000 0.409 85 E N 2.045 122.249 120.200 0.007 0.000 1.998 85 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 85 E C 0.395 177.018 176.600 0.037 0.000 1.003 85 E CA 1.116 57.532 56.400 0.026 0.000 0.829 85 E CB 0.222 29.934 29.700 0.021 0.000 0.777 85 E HN 0.441 nan 8.360 nan 0.000 0.460 86 K N -0.036 120.379 120.400 0.024 0.000 2.761 86 K HA 0.232 4.552 4.320 -0.000 0.000 0.286 86 K C 1.311 177.926 176.600 0.025 0.000 1.019 86 K CA 0.157 56.467 56.287 0.038 0.000 1.070 86 K CB -0.298 32.230 32.500 0.047 0.000 1.387 86 K HN 0.169 nan 8.250 nan 0.000 0.509 87 G N -0.592 108.231 108.800 0.039 0.000 2.655 87 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 87 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 87 G C 0.569 175.460 174.900 -0.015 0.000 1.279 87 G CA 1.174 46.293 45.100 0.030 0.000 0.870 87 G HN 0.612 nan 8.290 nan 0.000 0.560 88 A N -3.055 119.749 122.820 -0.026 0.000 2.399 88 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 88 A C 0.635 178.184 177.584 -0.058 0.000 2.864 88 A CA 1.126 53.093 52.037 -0.118 0.000 1.547 88 A CB -0.825 18.149 19.000 -0.044 0.000 0.283 88 A HN 0.678 nan 8.150 nan 0.000 0.542 89 H N 0.370 119.446 119.070 0.011 0.000 2.951 89 H HA -0.218 4.338 4.556 -0.000 0.000 0.089 89 H C 0.347 175.681 175.328 0.009 0.000 0.614 89 H CA 1.625 57.678 56.048 0.009 0.000 1.649 89 H CB -1.300 28.467 29.762 0.008 0.000 1.877 89 H HN 0.612 nan 8.280 nan 0.000 0.918 90 K N 2.780 123.281 120.400 0.168 0.000 2.354 90 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 90 K C -2.960 173.671 176.600 0.051 0.000 1.062 90 K CA -1.495 54.842 56.287 0.084 0.000 0.971 90 K CB 2.129 34.672 32.500 0.071 0.000 1.305 90 K HN 0.032 nan 8.250 nan 0.000 0.449 91 P HA 0.094 nan 4.420 nan 0.000 0.323 91 P C 0.742 178.055 177.300 0.022 0.000 1.319 91 P CA 0.138 63.253 63.100 0.026 0.000 0.741 91 P CB 0.184 31.899 31.700 0.025 0.000 1.545 92 G N -1.156 107.655 108.800 0.018 0.000 2.196 92 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.268 92 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.268 92 G C 1.149 176.059 174.900 0.016 0.000 0.975 92 G CA 0.945 46.055 45.100 0.017 0.000 0.648 92 G HN 0.637 nan 8.290 nan 0.000 0.538 93 R N 0.094 120.603 120.500 0.015 0.000 2.880 93 R HA 0.103 4.443 4.340 -0.000 0.000 0.156 93 R C -0.142 176.163 176.300 0.009 0.000 0.884 93 R CA 0.820 56.927 56.100 0.013 0.000 1.623 93 R CB 0.034 30.342 30.300 0.014 0.000 1.687 93 R HN 0.421 nan 8.270 nan 0.000 0.538 94 E N 2.254 122.458 120.200 0.007 0.000 2.081 94 E HA 0.203 4.553 4.350 -0.000 0.000 0.276 94 E C -1.083 175.514 176.600 -0.005 0.000 0.950 94 E CA -0.371 56.028 56.400 -0.001 0.000 0.776 94 E CB 0.908 30.604 29.700 -0.006 0.000 1.094 94 E HN -0.099 nan 8.360 nan 0.000 0.402 95 K N 3.982 124.380 120.400 -0.003 0.000 2.265 95 K HA 0.117 4.437 4.320 -0.000 0.000 0.242 95 K C 0.988 177.581 176.600 -0.012 0.000 1.137 95 K CA -0.165 56.120 56.287 -0.003 0.000 1.082 95 K CB 0.617 33.120 32.500 0.005 0.000 1.731 95 K HN 0.292 nan 8.250 nan 0.000 0.392 96 V N 0.212 120.112 119.914 -0.023 0.000 2.277 96 V HA -0.277 3.843 4.120 -0.000 0.000 0.255 96 V C 1.264 177.345 176.094 -0.022 0.000 1.074 96 V CA 2.092 64.373 62.300 -0.031 0.000 1.058 96 V CB -0.724 31.070 31.823 -0.049 0.000 0.656 96 V HN 0.778 nan 8.190 nan 0.000 0.449 97 G N -1.049 107.741 108.800 -0.016 0.000 2.725 97 G HA2 0.735 4.695 3.960 -0.000 0.000 0.288 97 G HA3 0.735 4.695 3.960 -0.000 0.000 0.288 97 G C -1.092 173.806 174.900 -0.003 0.000 1.399 97 G CA -0.738 44.355 45.100 -0.011 0.000 0.859 97 G HN 0.530 nan 8.290 nan 0.000 0.479 98 R N -1.424 119.077 120.500 0.001 0.000 2.799 98 R HA 0.806 5.146 4.340 -0.000 0.000 0.270 98 R C -1.548 174.761 176.300 0.016 0.000 1.010 98 R CA -0.880 55.228 56.100 0.012 0.000 0.916 98 R CB 1.670 31.980 30.300 0.017 0.000 1.228 98 R HN 0.377 nan 8.270 nan 0.000 0.469 99 I N 0.968 121.558 120.570 0.033 0.000 2.934 99 I HA 0.369 4.539 4.170 -0.000 0.000 0.306 99 I C 0.197 176.361 176.117 0.079 0.000 1.110 99 I CA -0.730 60.594 61.300 0.040 0.000 1.019 99 I CB 2.184 40.203 38.000 0.032 0.000 1.227 99 I HN 0.949 nan 8.210 nan 0.000 0.434 100 T N -1.493 113.111 114.554 0.084 0.000 2.934 100 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 100 T C 0.694 175.533 174.700 0.232 0.000 1.005 100 T CA -0.392 61.788 62.100 0.134 0.000 1.041 100 T CB 1.058 69.972 68.868 0.076 0.000 1.042 100 T HN 0.487 nan 8.240 nan 0.000 0.505 101 W N 1.292 122.588 121.300 -0.007 0.000 2.361 101 W HA -0.071 4.589 4.660 -0.000 0.000 0.270 101 W C 2.250 178.766 176.519 -0.006 0.000 1.210 101 W CA 1.212 58.554 57.345 -0.005 0.000 1.174 101 W CB -0.324 29.133 29.460 -0.004 0.000 1.131 101 W HN 0.970 nan 8.180 nan 0.000 0.575 102 E N -1.048 119.276 120.200 0.206 0.000 2.132 102 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 102 E C 1.718 178.359 176.600 0.068 0.000 0.951 102 E CA 0.462 56.931 56.400 0.114 0.000 0.843 102 E CB -0.978 28.774 29.700 0.087 0.000 0.807 102 E HN 0.250 nan 8.360 nan 0.000 0.467 103 Q N 1.016 120.853 119.800 0.062 0.000 2.197 103 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 103 Q C 2.349 178.363 176.000 0.024 0.000 0.984 103 Q CA 1.793 57.616 55.803 0.034 0.000 0.869 103 Q CB -0.169 28.586 28.738 0.028 0.000 0.906 103 Q HN 0.247 nan 8.270 nan 0.000 0.426 104 V N 0.391 120.325 119.914 0.034 0.000 2.379 104 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 104 V C 1.926 178.019 176.094 -0.001 0.000 1.044 104 V CA 1.215 63.521 62.300 0.010 0.000 1.036 104 V CB -0.210 31.611 31.823 -0.002 0.000 0.664 104 V HN 0.426 nan 8.190 nan 0.000 0.453 105 L N 0.165 121.393 121.223 0.008 0.000 2.046 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 105 L C 2.567 179.440 176.870 0.005 0.000 1.077 105 L CA 2.320 57.161 54.840 0.002 0.000 0.747 105 L CB -0.377 41.693 42.059 0.018 0.000 0.896 105 L HN 0.498 nan 8.230 nan 0.000 0.432 106 E N 0.362 120.568 120.200 0.011 0.000 2.021 106 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 106 E C 2.150 178.752 176.600 0.003 0.000 1.015 106 E CA 2.054 58.459 56.400 0.007 0.000 0.824 106 E CB -0.465 29.239 29.700 0.006 0.000 0.762 106 E HN 0.526 nan 8.360 nan 0.000 0.454 107 I N 1.532 122.103 120.570 0.001 0.000 2.145 107 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 107 I C 2.680 178.799 176.117 0.003 0.000 1.075 107 I CA 1.180 62.480 61.300 0.001 0.000 1.332 107 I CB -0.593 37.406 38.000 -0.002 0.000 1.033 107 I HN 0.151 nan 8.210 nan 0.000 0.410 108 A N 1.081 123.899 122.820 -0.002 0.000 1.958 108 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 108 A C 2.277 179.860 177.584 -0.001 0.000 1.178 108 A CA 2.206 54.239 52.037 -0.006 0.000 0.642 108 A CB -0.581 18.410 19.000 -0.015 0.000 0.816 108 A HN 0.458 nan 8.150 nan 0.000 0.453 109 K N -0.861 119.540 120.400 0.001 0.000 2.097 109 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 109 K C 2.284 178.888 176.600 0.006 0.000 1.050 109 K CA 1.428 57.717 56.287 0.003 0.000 0.938 109 K CB -0.169 32.333 32.500 0.004 0.000 0.718 109 K HN 0.708 nan 8.250 nan 0.000 0.442 110 Q N 1.310 121.116 119.800 0.009 0.000 2.297 110 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 110 Q C 1.027 177.038 176.000 0.018 0.000 0.962 110 Q CA 1.267 57.079 55.803 0.014 0.000 0.879 110 Q CB 0.340 29.089 28.738 0.018 0.000 0.947 110 Q HN 0.179 nan 8.270 nan 0.000 0.462 111 K N -0.319 120.090 120.400 0.015 0.000 2.402 111 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 111 K C 1.701 178.307 176.600 0.010 0.000 1.056 111 K CA 0.144 56.441 56.287 0.016 0.000 1.069 111 K CB 0.377 32.889 32.500 0.020 0.000 0.888 111 K HN 0.315 nan 8.250 nan 0.000 0.546 112 M N 0.885 120.489 119.600 0.006 0.000 2.446 112 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 112 M C -1.112 175.190 176.300 0.004 0.000 1.066 112 M CA 1.179 56.480 55.300 0.002 0.000 1.087 112 M CB -1.198 31.402 32.600 -0.000 0.000 1.406 112 M HN -0.202 nan 8.290 nan 0.000 0.459 113 P HA 0.046 nan 4.420 nan 0.000 0.245 113 P C 0.204 177.508 177.300 0.007 0.000 1.206 113 P CA 0.910 64.013 63.100 0.005 0.000 0.781 113 P CB 0.116 31.819 31.700 0.006 0.000 0.994 114 D N -0.623 119.783 120.400 0.009 0.000 2.394 114 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 114 D C 1.811 178.116 176.300 0.009 0.000 0.990 114 D CA 0.282 54.289 54.000 0.011 0.000 0.902 114 D CB 0.209 41.019 40.800 0.016 0.000 1.038 114 D HN 0.126 nan 8.370 nan 0.000 0.499 115 L N 0.316 121.543 121.223 0.006 0.000 2.258 115 L HA 0.004 4.344 4.340 -0.000 0.000 0.187 115 L C 1.250 178.121 176.870 0.002 0.000 1.058 115 L CA 0.602 55.444 54.840 0.003 0.000 2.348 115 L CB -0.212 41.847 42.059 -0.000 0.000 2.204 115 L HN 0.009 nan 8.230 nan 0.000 0.828 116 N N -0.803 117.897 118.700 -0.001 0.000 2.706 116 N HA -0.031 4.709 4.740 -0.000 0.000 0.219 116 N C -1.116 174.392 175.510 -0.004 0.000 1.336 116 N CA 0.410 53.459 53.050 -0.001 0.000 1.663 116 N CB 0.326 38.813 38.487 -0.000 0.000 1.373 116 N HN 0.677 nan 8.380 nan 0.000 0.619 117 T N -1.606 112.945 114.554 -0.005 0.000 3.160 117 T HA 0.167 4.517 4.350 -0.000 0.000 0.344 117 T C 1.435 176.130 174.700 -0.008 0.000 0.981 117 T CA 0.173 62.269 62.100 -0.008 0.000 1.170 117 T CB 0.507 69.368 68.868 -0.012 0.000 1.016 117 T HN 0.104 nan 8.240 nan 0.000 0.492 118 T N 0.184 114.735 114.554 -0.006 0.000 2.624 118 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 118 T C 0.650 175.345 174.700 -0.008 0.000 1.041 118 T CA 1.169 63.265 62.100 -0.006 0.000 1.159 118 T CB -0.922 67.943 68.868 -0.004 0.000 0.863 118 T HN 0.632 nan 8.240 nan 0.000 0.434 119 D N 1.004 121.398 120.400 -0.010 0.000 2.601 119 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 119 D C 0.964 177.253 176.300 -0.017 0.000 1.140 119 D CA 0.249 54.241 54.000 -0.013 0.000 0.862 119 D CB 0.663 41.453 40.800 -0.016 0.000 1.192 119 D HN 0.255 nan 8.370 nan 0.000 0.480 120 L N 1.602 122.814 121.223 -0.017 0.000 2.567 120 L HA -0.087 4.253 4.340 -0.000 0.000 0.225 120 L C 1.464 178.313 176.870 -0.036 0.000 1.119 120 L CA 0.409 55.237 54.840 -0.021 0.000 0.871 120 L CB 0.236 42.288 42.059 -0.012 0.000 1.036 120 L HN 0.258 nan 8.230 nan 0.000 0.459 121 E N -0.347 119.828 120.200 -0.043 0.000 2.127 121 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 121 E C 2.102 178.658 176.600 -0.072 0.000 0.964 121 E CA 0.873 57.231 56.400 -0.069 0.000 0.832 121 E CB -0.457 29.204 29.700 -0.065 0.000 0.790 121 E HN 0.271 nan 8.360 nan 0.000 0.465 122 A N 1.822 124.611 122.820 -0.050 0.000 1.865 122 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 122 A C 2.454 180.011 177.584 -0.045 0.000 1.191 122 A CA 2.450 54.461 52.037 -0.045 0.000 0.623 122 A CB -1.165 17.817 19.000 -0.030 0.000 0.826 122 A HN 0.306 nan 8.150 nan 0.000 0.444 123 A N -0.229 122.569 122.820 -0.037 0.000 1.858 123 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 123 A C 2.554 180.112 177.584 -0.043 0.000 1.190 123 A CA 2.380 54.398 52.037 -0.032 0.000 0.617 123 A CB -1.247 17.739 19.000 -0.022 0.000 0.827 123 A HN 1.245 nan 8.150 nan 0.000 0.443 124 A N -0.229 122.557 122.820 -0.057 0.000 1.986 124 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 124 A C 2.219 179.744 177.584 -0.098 0.000 1.171 124 A CA 1.822 53.814 52.037 -0.076 0.000 0.640 124 A CB -0.518 18.422 19.000 -0.100 0.000 0.811 124 A HN 0.608 nan 8.150 nan 0.000 0.451 125 R N -0.325 120.114 120.500 -0.102 0.000 2.070 125 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 125 R C 2.157 178.414 176.300 -0.070 0.000 1.138 125 R CA 1.751 57.788 56.100 -0.105 0.000 0.936 125 R CB -0.628 29.616 30.300 -0.092 0.000 0.839 125 R HN 0.791 nan 8.270 nan 0.000 0.429 126 M N 0.314 119.885 119.600 -0.049 0.000 2.818 126 M HA 0.023 4.503 4.480 -0.000 0.000 0.226 126 M C 0.475 176.759 176.300 -0.026 0.000 1.050 126 M CA 1.152 56.433 55.300 -0.032 0.000 1.059 126 M CB 0.085 32.672 32.600 -0.022 0.000 1.634 126 M HN 0.089 nan 8.290 nan 0.000 0.545 127 I N 0.268 120.816 120.570 -0.036 0.000 3.873 127 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 127 I C 2.554 178.652 176.117 -0.031 0.000 1.186 127 I CA 0.926 62.210 61.300 -0.026 0.000 1.362 127 I CB -1.244 36.739 38.000 -0.028 0.000 1.432 127 I HN 0.344 nan 8.210 nan 0.000 0.454 128 A N 1.348 124.135 122.820 -0.056 0.000 2.024 128 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 128 A C 2.266 179.830 177.584 -0.034 0.000 1.164 128 A CA 2.013 54.015 52.037 -0.058 0.000 0.643 128 A CB -1.152 17.775 19.000 -0.122 0.000 0.806 128 A HN 0.455 nan 8.150 nan 0.000 0.451 129 G N -1.280 107.501 108.800 -0.033 0.000 2.430 129 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 129 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 129 G C 1.593 176.489 174.900 -0.007 0.000 1.146 129 G CA 0.931 46.020 45.100 -0.019 0.000 0.793 129 G HN 0.469 nan 8.290 nan 0.000 0.537 130 S N 0.928 116.624 115.700 -0.006 0.000 2.493 130 S HA 0.037 4.507 4.470 -0.000 0.000 0.243 130 S C 2.491 177.095 174.600 0.008 0.000 0.991 130 S CA 0.876 59.078 58.200 0.004 0.000 0.957 130 S CB -0.101 63.102 63.200 0.006 0.000 0.756 130 S HN 0.586 nan 8.310 nan 0.000 0.521 131 A N 2.223 125.046 122.820 0.005 0.000 1.855 131 A HA 0.037 4.357 4.320 -0.000 0.000 0.213 131 A C 2.004 179.595 177.584 0.012 0.000 1.195 131 A CA 0.553 52.597 52.037 0.010 0.000 0.610 131 A CB -0.286 18.722 19.000 0.014 0.000 0.837 131 A HN 0.254 nan 8.150 nan 0.000 0.444 132 R N 0.948 121.455 120.500 0.011 0.000 2.341 132 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 132 R C 1.412 177.720 176.300 0.014 0.000 1.082 132 R CA 1.048 57.156 56.100 0.013 0.000 1.017 132 R CB -0.672 29.634 30.300 0.010 0.000 0.860 132 R HN 0.509 nan 8.270 nan 0.000 0.473 133 S N 0.525 116.233 115.700 0.013 0.000 2.548 133 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 133 S C 1.509 176.122 174.600 0.022 0.000 0.976 133 S CA 0.397 58.607 58.200 0.017 0.000 0.908 133 S CB 0.239 63.448 63.200 0.015 0.000 0.781 133 S HN 0.434 nan 8.310 nan 0.000 0.519 134 M N -1.787 117.825 119.600 0.020 0.000 3.052 134 M HA 0.403 4.883 4.480 -0.000 0.000 0.469 134 M C 0.370 176.677 176.300 0.011 0.000 1.392 134 M CA -0.162 55.151 55.300 0.021 0.000 0.804 134 M CB 0.014 32.628 32.600 0.023 0.000 1.610 134 M HN 0.054 nan 8.290 nan 0.000 0.556 135 G N 1.969 110.776 108.800 0.011 0.000 2.370 135 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.295 135 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.295 135 G C -0.569 174.332 174.900 0.001 0.000 1.045 135 G CA 0.385 45.489 45.100 0.005 0.000 1.199 135 G HN 0.968 nan 8.290 nan 0.000 0.513 136 V N 1.886 121.804 119.914 0.008 0.000 2.658 136 V HA 0.482 4.602 4.120 -0.000 0.000 0.259 136 V C 0.614 176.719 176.094 0.019 0.000 0.933 136 V CA -0.033 62.272 62.300 0.008 0.000 0.871 136 V CB 0.537 32.363 31.823 0.005 0.000 1.062 136 V HN 0.894 nan 8.190 nan 0.000 0.479 137 E N 3.877 124.090 120.200 0.023 0.000 2.508 137 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 137 E C -0.016 176.618 176.600 0.056 0.000 1.010 137 E CA -0.020 56.403 56.400 0.038 0.000 0.955 137 E CB 1.173 30.894 29.700 0.035 0.000 0.946 137 E HN 0.750 nan 8.360 nan 0.000 0.454 138 V N 0.630 120.597 119.914 0.088 0.000 2.465 138 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 138 V C 0.092 176.294 176.094 0.181 0.000 1.045 138 V CA -1.121 61.266 62.300 0.146 0.000 0.938 138 V CB 1.372 33.297 31.823 0.171 0.000 0.986 138 V HN 0.542 nan 8.190 nan 0.000 0.467 139 V N 5.795 125.806 119.914 0.163 0.000 2.405 139 V HA 0.802 4.922 4.120 -0.000 0.000 0.264 139 V C 0.996 177.067 176.094 -0.039 0.000 1.048 139 V CA 1.116 63.453 62.300 0.063 0.000 0.966 139 V CB -0.457 31.378 31.823 0.020 0.000 1.015 139 V HN 1.506 nan 8.190 nan 0.000 0.477 140 G N 3.099 111.782 108.800 -0.195 0.000 2.317 140 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 140 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 140 G C -1.081 173.579 174.900 -0.400 0.000 1.287 140 G CA 0.414 45.038 45.100 -0.793 0.000 0.850 140 G HN 1.347 nan 8.290 nan 0.000 0.515 141 A N 0.000 122.488 122.820 -0.554 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 nan 52.037 nan 0.000 0.836 141 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486