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 2xux_1_K DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVVG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.010 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 K N 1.125 121.516 120.400 -0.014 0.000 2.140 3 K HA 0.347 4.668 4.320 0.000 0.000 0.237 3 K C 0.621 177.215 176.600 -0.011 0.000 1.045 3 K CA -0.385 55.896 56.287 -0.010 0.000 0.896 3 K CB 1.057 33.552 32.500 -0.009 0.000 1.122 3 K HN 0.005 nan 8.250 nan 0.000 0.503 4 V N 0.374 120.285 119.914 -0.005 0.000 3.596 4 V HA 0.164 4.284 4.120 0.000 0.000 0.288 4 V C 0.607 176.697 176.094 -0.007 0.000 1.021 4 V CA -0.616 61.684 62.300 -0.001 0.000 1.020 4 V CB 0.894 32.721 31.823 0.006 0.000 1.243 4 V HN 0.594 nan 8.190 nan 0.000 0.433 5 V N -2.050 117.865 119.914 0.002 0.000 3.369 5 V HA 1.045 5.165 4.120 0.000 0.000 0.301 5 V C -0.043 176.062 176.094 0.019 0.000 1.184 5 V CA -0.473 61.824 62.300 -0.005 0.000 1.013 5 V CB 1.134 32.976 31.823 0.033 0.000 1.230 5 V HN 1.427 nan 8.190 nan 0.000 0.464 6 A N -0.732 122.107 122.820 0.032 0.000 2.594 6 A HA 0.722 5.042 4.320 0.000 0.000 0.296 6 A C -1.183 176.457 177.584 0.093 0.000 1.061 6 A CA -0.004 52.083 52.037 0.083 0.000 0.689 6 A CB 1.978 21.102 19.000 0.208 0.000 1.280 6 A HN 1.823 nan 8.150 nan 0.000 0.406 7 V N 3.145 123.112 119.914 0.088 0.000 2.405 7 V HA 0.370 4.490 4.120 0.000 0.000 0.253 7 V C -0.634 175.496 176.094 0.060 0.000 0.963 7 V CA -0.220 62.129 62.300 0.083 0.000 1.003 7 V CB 0.491 32.352 31.823 0.063 0.000 1.251 7 V HN 0.835 nan 8.190 nan 0.000 0.520 8 V N 5.281 125.235 119.914 0.067 0.000 2.585 8 V HA 0.192 4.312 4.120 0.000 0.000 0.296 8 V C 0.919 176.996 176.094 -0.029 0.000 1.035 8 V CA 0.353 62.647 62.300 -0.010 0.000 1.084 8 V CB 1.072 32.824 31.823 -0.118 0.000 0.953 8 V HN 0.707 nan 8.190 nan 0.000 0.483 9 K N 5.610 125.990 120.400 -0.032 0.000 3.174 9 K HA 0.384 4.704 4.320 0.000 0.000 0.207 9 K C 0.003 176.576 176.600 -0.045 0.000 1.190 9 K CA -0.294 55.976 56.287 -0.028 0.000 1.054 9 K CB 0.356 32.850 32.500 -0.011 0.000 1.154 9 K HN 0.532 nan 8.250 nan 0.000 0.495 10 L N 0.349 121.525 121.223 -0.078 0.000 2.295 10 L HA -0.109 4.231 4.340 0.000 0.000 0.233 10 L C 0.498 177.331 176.870 -0.062 0.000 1.227 10 L CA 0.536 55.322 54.840 -0.090 0.000 0.815 10 L CB -0.145 41.823 42.059 -0.151 0.000 1.111 10 L HN 0.294 nan 8.230 nan 0.000 0.613 11 Q N 0.279 120.041 119.800 -0.063 0.000 4.082 11 Q HA 0.389 4.729 4.340 0.000 0.000 0.180 11 Q C -1.630 174.347 176.000 -0.038 0.000 0.863 11 Q CA 0.218 55.999 55.803 -0.036 0.000 0.772 11 Q CB 0.496 29.222 28.738 -0.020 0.000 1.527 11 Q HN 0.363 nan 8.270 nan 0.000 0.441 12 L N 2.793 123.984 121.223 -0.053 0.000 2.292 12 L HA 0.630 4.970 4.340 0.000 0.000 0.284 12 L C -1.933 174.912 176.870 -0.043 0.000 1.065 12 L CA -1.901 52.911 54.840 -0.046 0.000 0.806 12 L CB 0.926 42.958 42.059 -0.045 0.000 1.175 12 L HN 0.313 nan 8.230 nan 0.000 0.431 13 P HA 0.064 nan 4.420 nan 0.000 0.282 13 P C -0.841 176.476 177.300 0.029 0.000 1.286 13 P CA -0.425 62.683 63.100 0.012 0.000 0.777 13 P CB 0.531 32.245 31.700 0.023 0.000 1.184 14 A N 0.365 123.290 122.820 0.176 0.000 2.316 14 A HA 0.555 4.875 4.320 0.000 0.000 0.311 14 A C 1.081 178.868 177.584 0.338 0.000 1.339 14 A CA 0.569 52.887 52.037 0.468 0.000 0.960 14 A CB -1.273 17.906 19.000 0.298 0.000 1.152 14 A HN 0.736 nan 8.150 nan 0.000 0.547 15 G N 2.067 111.144 108.800 0.461 0.000 2.784 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.204 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.204 15 G C 0.731 175.691 174.900 0.100 0.000 1.300 15 G CA 0.122 45.340 45.100 0.197 0.000 0.863 15 G HN 0.869 nan 8.290 nan 0.000 0.541 16 K N 2.114 122.558 120.400 0.072 0.000 1.985 16 K HA 0.489 4.809 4.320 0.000 0.000 0.234 16 K C 0.262 176.894 176.600 0.052 0.000 1.140 16 K CA 0.613 56.928 56.287 0.048 0.000 1.141 16 K CB -0.654 31.867 32.500 0.035 0.000 1.165 16 K HN 0.717 nan 8.250 nan 0.000 0.301 17 A N 3.488 126.348 122.820 0.066 0.000 2.923 17 A HA 0.196 4.516 4.320 0.000 0.000 0.343 17 A C -0.160 177.468 177.584 0.072 0.000 1.199 17 A CA -0.676 51.429 52.037 0.113 0.000 0.878 17 A CB 0.351 19.460 19.000 0.183 0.000 1.104 17 A HN 0.613 nan 8.150 nan 0.000 0.483 18 T N -1.037 113.540 114.554 0.039 0.000 2.888 18 T HA 0.596 4.946 4.350 0.000 0.000 0.284 18 T C -1.616 173.080 174.700 -0.006 0.000 1.017 18 T CA -1.892 60.217 62.100 0.015 0.000 1.022 18 T CB 1.734 70.606 68.868 0.007 0.000 1.013 18 T HN 0.172 nan 8.240 nan 0.000 0.465 19 P HA 0.031 nan 4.420 nan 0.000 0.229 19 P C 0.579 177.852 177.300 -0.046 0.000 1.150 19 P CA 0.310 63.385 63.100 -0.043 0.000 0.765 19 P CB -0.419 31.255 31.700 -0.044 0.000 0.783 20 A N 1.143 123.943 122.820 -0.033 0.000 2.425 20 A HA 0.383 4.704 4.320 0.000 0.000 0.249 20 A C -2.098 175.462 177.584 -0.041 0.000 1.084 20 A CA -1.288 50.730 52.037 -0.032 0.000 0.781 20 A CB -0.976 18.011 19.000 -0.021 0.000 1.019 20 A HN 0.055 nan 8.150 nan 0.000 0.490 21 P HA 0.006 nan 4.420 nan 0.000 0.270 21 P C -1.806 175.466 177.300 -0.047 0.000 1.216 21 P CA -0.419 62.652 63.100 -0.048 0.000 0.788 21 P CB 0.038 31.714 31.700 -0.039 0.000 0.883 22 P HA 0.017 nan 4.420 nan 0.000 0.269 22 P C 0.085 177.329 177.300 -0.094 0.000 1.461 22 P CA 0.488 63.548 63.100 -0.066 0.000 0.809 22 P CB -0.107 31.555 31.700 -0.064 0.000 1.503 23 V N -0.800 119.056 119.914 -0.098 0.000 3.444 23 V HA 0.205 4.325 4.120 0.000 0.000 0.308 23 V C 1.940 177.965 176.094 -0.116 0.000 1.371 23 V CA 1.144 63.365 62.300 -0.131 0.000 1.141 23 V CB 0.308 32.053 31.823 -0.130 0.000 1.037 23 V HN 0.256 nan 8.190 nan 0.000 0.433 24 G N 0.965 109.712 108.800 -0.089 0.000 2.907 24 G HA2 0.124 4.084 3.960 0.000 0.000 0.200 24 G HA3 0.124 4.084 3.960 0.000 0.000 0.200 24 G C -0.087 174.774 174.900 -0.066 0.000 1.101 24 G CA 0.639 45.694 45.100 -0.076 0.000 0.806 24 G HN 0.490 nan 8.290 nan 0.000 0.640 25 P HA 0.039 nan 4.420 nan 0.000 0.217 25 P C 1.638 178.909 177.300 -0.047 0.000 1.150 25 P CA 1.940 65.013 63.100 -0.045 0.000 0.832 25 P CB 0.117 31.794 31.700 -0.038 0.000 0.787 26 A N -1.313 121.466 122.820 -0.068 0.000 2.169 26 A HA 0.161 4.481 4.320 0.000 0.000 0.210 26 A C 1.596 179.116 177.584 -0.108 0.000 1.168 26 A CA 0.415 52.407 52.037 -0.073 0.000 0.813 26 A CB -0.579 18.369 19.000 -0.088 0.000 0.861 26 A HN 0.101 nan 8.150 nan 0.000 0.481 27 L N -0.177 120.961 121.223 -0.142 0.000 3.062 27 L HA 0.348 4.688 4.340 0.000 0.000 0.255 27 L C 1.590 178.418 176.870 -0.071 0.000 1.274 27 L CA 0.566 55.308 54.840 -0.164 0.000 1.047 27 L CB 0.545 42.450 42.059 -0.255 0.000 1.402 27 L HN 0.279 nan 8.230 nan 0.000 0.550 28 G N -1.374 107.403 108.800 -0.038 0.000 2.939 28 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 28 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 28 G C 0.835 175.729 174.900 -0.010 0.000 1.125 28 G CA -0.052 45.028 45.100 -0.034 0.000 0.766 28 G HN 0.464 nan 8.290 nan 0.000 0.541 29 Q N -0.370 119.444 119.800 0.024 0.000 2.201 29 Q HA 0.328 4.668 4.340 0.000 0.000 0.236 29 Q C 0.628 176.660 176.000 0.054 0.000 0.857 29 Q CA -0.135 55.684 55.803 0.028 0.000 1.025 29 Q CB 0.523 29.285 28.738 0.039 0.000 1.124 29 Q HN 0.457 nan 8.270 nan 0.000 0.473 30 H N -0.193 118.821 119.070 -0.092 0.000 2.521 30 H HA 0.212 4.768 4.556 0.000 0.000 0.267 30 H C 1.322 176.566 175.328 -0.140 0.000 0.963 30 H CA 1.222 57.203 56.048 -0.111 0.000 1.175 30 H CB 1.087 30.776 29.762 -0.122 0.000 1.450 30 H HN 0.373 nan 8.280 nan 0.000 0.472 31 G N 0.338 109.105 108.800 -0.055 0.000 2.143 31 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 31 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 31 G C 0.391 175.119 174.900 -0.286 0.000 0.981 31 G CA 0.286 45.305 45.100 -0.135 0.000 0.665 31 G HN 0.693 nan 8.290 nan 0.000 0.528 32 A N 0.275 122.888 122.820 -0.345 0.000 2.553 32 A HA 0.378 4.698 4.320 0.000 0.000 0.258 32 A C 0.877 177.957 177.584 -0.841 0.000 1.069 32 A CA 0.415 51.967 52.037 -0.809 0.000 0.767 32 A CB 0.098 18.827 19.000 -0.451 0.000 0.997 32 A HN 0.477 nan 8.150 nan 0.000 0.512 33 N N 3.349 121.308 118.700 -1.235 0.000 2.605 33 N HA 0.006 4.746 4.740 0.000 0.000 0.282 33 N C 1.214 176.516 175.510 -0.348 0.000 1.206 33 N CA 0.037 52.758 53.050 -0.548 0.000 1.074 33 N CB 0.027 38.332 38.487 -0.303 0.000 1.434 33 N HN 0.710 nan 8.380 nan 0.000 0.506 34 I N -1.241 119.177 120.570 -0.255 0.000 3.164 34 I HA -0.096 4.074 4.170 0.000 0.000 0.278 34 I C 0.835 176.942 176.117 -0.017 0.000 1.320 34 I CA 0.610 61.821 61.300 -0.149 0.000 1.422 34 I CB -0.120 37.802 38.000 -0.130 0.000 1.066 34 I HN 0.248 nan 8.210 nan 0.000 0.503 35 M N 0.548 120.148 119.600 0.000 0.000 2.306 35 M HA 0.146 4.626 4.480 0.000 0.000 0.292 35 M C 0.985 177.351 176.300 0.111 0.000 1.018 35 M CA 0.430 55.766 55.300 0.059 0.000 1.007 35 M CB 0.073 32.689 32.600 0.026 0.000 1.510 35 M HN 0.166 nan 8.290 nan 0.000 0.537 36 E N -0.191 120.099 120.200 0.150 0.000 2.370 36 E HA 0.060 4.410 4.350 0.000 0.000 0.194 36 E C 0.762 177.548 176.600 0.309 0.000 1.057 36 E CA 0.142 56.668 56.400 0.210 0.000 1.011 36 E CB 0.007 29.855 29.700 0.246 0.000 1.132 36 E HN 0.249 nan 8.360 nan 0.000 0.450 37 F N -1.026 118.979 119.950 0.092 0.000 2.495 37 F HA 0.121 4.648 4.527 0.000 0.000 0.272 37 F C 1.230 177.152 175.800 0.204 0.000 0.919 37 F CA 0.213 58.285 58.000 0.119 0.000 1.178 37 F CB 0.176 39.142 39.000 -0.057 0.000 1.030 37 F HN -0.036 nan 8.300 nan 0.000 0.777 38 V N 1.051 121.008 119.914 0.071 0.000 3.546 38 V HA 0.058 4.179 4.120 0.000 0.000 0.272 38 V C 1.550 177.659 176.094 0.024 0.000 1.228 38 V CA 1.678 63.979 62.300 0.001 0.000 1.184 38 V CB -2.197 29.658 31.823 0.053 0.000 0.886 38 V HN 0.447 nan 8.190 nan 0.000 0.508 39 K N 0.156 120.587 120.400 0.053 0.000 2.412 39 K HA 0.601 4.921 4.320 0.000 0.000 0.201 39 K C 2.071 178.700 176.600 0.049 0.000 1.275 39 K CA 0.761 57.073 56.287 0.043 0.000 0.910 39 K CB -0.613 31.924 32.500 0.062 0.000 1.346 39 K HN 0.418 nan 8.250 nan 0.000 0.490 40 A N -0.058 122.834 122.820 0.121 0.000 2.066 40 A HA 0.237 4.557 4.320 0.000 0.000 0.218 40 A C 2.059 179.731 177.584 0.147 0.000 1.157 40 A CA 1.475 53.609 52.037 0.160 0.000 0.670 40 A CB -0.514 18.662 19.000 0.294 0.000 0.804 40 A HN 0.580 nan 8.150 nan 0.000 0.453 41 F N 1.208 121.092 119.950 -0.110 0.000 2.059 41 F HA -0.016 4.511 4.527 0.000 0.000 0.289 41 F C 1.591 177.270 175.800 -0.203 0.000 1.128 41 F CA 1.595 59.427 58.000 -0.281 0.000 1.181 41 F CB -0.378 38.052 39.000 -0.950 0.000 1.012 41 F HN 0.150 nan 8.300 nan 0.000 0.473 42 N N 0.896 119.389 118.700 -0.345 0.000 2.635 42 N HA -0.077 4.663 4.740 0.000 0.000 0.191 42 N C 1.468 176.813 175.510 -0.275 0.000 1.155 42 N CA 0.834 53.646 53.050 -0.396 0.000 0.927 42 N CB -0.330 38.071 38.487 -0.144 0.000 0.976 42 N HN 0.487 nan 8.380 nan 0.000 0.448 43 A N 0.385 123.079 122.820 -0.209 0.000 1.887 43 A HA 0.245 4.565 4.320 0.000 0.000 0.212 43 A C 2.251 179.735 177.584 -0.166 0.000 1.198 43 A CA 1.151 53.108 52.037 -0.133 0.000 0.628 43 A CB -0.448 18.515 19.000 -0.063 0.000 0.847 43 A HN 0.252 nan 8.150 nan 0.000 0.449 44 A N -0.355 122.342 122.820 -0.206 0.000 1.970 44 A HA 0.043 4.363 4.320 0.000 0.000 0.216 44 A C 2.066 179.494 177.584 -0.259 0.000 1.170 44 A CA 2.022 53.946 52.037 -0.188 0.000 0.645 44 A CB -0.853 18.064 19.000 -0.138 0.000 0.816 44 A HN 0.746 nan 8.150 nan 0.000 0.447 45 T N -3.849 110.428 114.554 -0.461 0.000 3.223 45 T HA 0.552 4.902 4.350 0.000 0.000 0.259 45 T C 1.156 175.630 174.700 -0.376 0.000 1.015 45 T CA 0.617 62.418 62.100 -0.499 0.000 0.908 45 T CB 0.405 68.688 68.868 -0.975 0.000 1.054 45 T HN 0.370 nan 8.240 nan 0.000 0.567 46 A N 1.618 124.275 122.820 -0.270 0.000 2.119 46 A HA 0.099 4.419 4.320 0.000 0.000 0.216 46 A C 2.188 179.702 177.584 -0.117 0.000 1.152 46 A CA 0.969 52.905 52.037 -0.169 0.000 0.708 46 A CB -0.780 18.141 19.000 -0.131 0.000 0.805 46 A HN 0.711 nan 8.150 nan 0.000 0.460 47 N N -0.560 118.066 118.700 -0.124 0.000 2.083 47 N HA -0.140 4.600 4.740 0.000 0.000 0.190 47 N C 1.855 177.331 175.510 -0.057 0.000 1.047 47 N CA 1.540 54.544 53.050 -0.076 0.000 0.845 47 N CB -0.181 38.263 38.487 -0.072 0.000 1.025 47 N HN 0.463 nan 8.380 nan 0.000 0.428 48 M N -0.711 118.844 119.600 -0.076 0.000 2.218 48 M HA 0.062 4.542 4.480 0.000 0.000 0.262 48 M C 1.838 178.125 176.300 -0.022 0.000 1.081 48 M CA 2.078 57.355 55.300 -0.038 0.000 1.100 48 M CB -0.396 32.151 32.600 -0.088 0.000 1.258 48 M HN 0.550 nan 8.290 nan 0.000 0.438 49 G N -1.298 107.462 108.800 -0.066 0.000 3.532 49 G HA2 -0.121 3.839 3.960 0.000 0.000 0.196 49 G HA3 -0.121 3.839 3.960 0.000 0.000 0.196 49 G C 0.032 174.912 174.900 -0.033 0.000 2.074 49 G CA 0.086 45.164 45.100 -0.036 0.000 1.323 49 G HN 0.417 nan 8.290 nan 0.000 0.439 50 D N 0.307 120.683 120.400 -0.041 0.000 2.730 50 D HA 0.601 5.241 4.640 0.000 0.000 0.202 50 D C 0.898 177.059 176.300 -0.232 0.000 1.283 50 D CA 0.817 54.776 54.000 -0.067 0.000 1.159 50 D CB -0.017 40.791 40.800 0.012 0.000 1.167 50 D HN 1.641 nan 8.370 nan 0.000 0.557 51 A N 0.144 122.724 122.820 -0.399 0.000 2.327 51 A HA -0.200 4.120 4.320 0.000 0.000 0.646 51 A C 0.220 177.694 177.584 -0.183 0.000 0.208 51 A CA 0.175 51.880 52.037 -0.554 0.000 0.217 51 A CB -1.669 16.612 19.000 -1.198 0.000 3.743 51 A HN 0.377 nan 8.150 nan 0.000 0.516 52 I N 1.024 121.542 120.570 -0.087 0.000 2.948 52 I HA 0.233 4.403 4.170 0.000 0.000 0.290 52 I C 0.542 176.677 176.117 0.030 0.000 1.226 52 I CA 0.080 61.378 61.300 -0.003 0.000 1.413 52 I CB 0.524 38.527 38.000 0.004 0.000 1.352 52 I HN 0.495 nan 8.210 nan 0.000 0.597 53 V N 5.324 125.288 119.914 0.083 0.000 2.445 53 V HA 0.259 4.379 4.120 0.000 0.000 0.283 53 V C -2.315 173.835 176.094 0.093 0.000 1.014 53 V CA -1.682 60.698 62.300 0.134 0.000 0.852 53 V CB 1.168 33.204 31.823 0.354 0.000 1.021 53 V HN 0.584 nan 8.190 nan 0.000 0.435 54 P HA 0.116 nan 4.420 nan 0.000 0.266 54 P C -0.654 176.681 177.300 0.058 0.000 1.186 54 P CA 0.425 63.550 63.100 0.041 0.000 0.767 54 P CB 0.838 32.558 31.700 0.033 0.000 0.820 55 V N 1.812 121.744 119.914 0.029 0.000 2.969 55 V HA 0.301 4.421 4.120 0.000 0.000 0.304 55 V C -1.310 174.794 176.094 0.016 0.000 1.192 55 V CA -0.510 61.819 62.300 0.049 0.000 0.962 55 V CB 2.180 34.045 31.823 0.070 0.000 1.045 55 V HN 0.506 nan 8.190 nan 0.000 0.428 56 E N 5.197 125.425 120.200 0.047 0.000 2.489 56 E HA 0.453 4.803 4.350 0.000 0.000 0.232 56 E C -1.312 175.333 176.600 0.076 0.000 0.990 56 E CA -0.645 55.777 56.400 0.036 0.000 0.768 56 E CB 0.843 30.563 29.700 0.032 0.000 1.270 56 E HN 0.620 nan 8.360 nan 0.000 0.423 57 I N 3.169 123.757 120.570 0.031 0.000 2.308 57 I HA 0.120 4.290 4.170 0.000 0.000 0.293 57 I C 0.235 176.464 176.117 0.186 0.000 1.078 57 I CA 0.028 61.367 61.300 0.065 0.000 1.292 57 I CB 1.221 39.142 38.000 -0.131 0.000 1.423 57 I HN 0.211 nan 8.210 nan 0.000 0.493 58 T N 7.168 121.846 114.554 0.208 0.000 2.767 58 T HA 0.510 4.860 4.350 0.000 0.000 0.288 58 T C 0.134 174.689 174.700 -0.241 0.000 0.963 58 T CA -0.310 61.866 62.100 0.126 0.000 1.019 58 T CB 1.040 69.968 68.868 0.100 0.000 0.923 58 T HN 0.410 nan 8.240 nan 0.000 0.468 59 I N 2.713 122.925 120.570 -0.597 0.000 2.783 59 I HA 0.567 4.737 4.170 0.000 0.000 0.312 59 I C -0.936 174.743 176.117 -0.730 0.000 0.988 59 I CA -0.673 60.017 61.300 -1.017 0.000 1.182 59 I CB 1.134 38.356 38.000 -1.296 0.000 1.368 59 I HN 0.566 nan 8.210 nan 0.000 0.511 60 Y N 2.495 122.710 120.300 -0.142 0.000 3.224 60 Y HA 0.594 5.144 4.550 0.000 0.000 0.301 60 Y C 0.991 176.852 175.900 -0.065 0.000 1.663 60 Y CA -0.308 57.749 58.100 -0.072 0.000 0.995 60 Y CB -0.120 38.320 38.460 -0.033 0.000 1.381 60 Y HN 0.464 nan 8.280 nan 0.000 0.643 61 A N -0.049 122.876 122.820 0.175 0.000 1.942 61 A HA -0.014 4.306 4.320 0.000 0.000 0.209 61 A C 1.486 179.106 177.584 0.059 0.000 1.214 61 A CA 0.972 53.053 52.037 0.074 0.000 0.686 61 A CB -0.930 18.105 19.000 0.058 0.000 0.871 61 A HN 0.800 nan 8.150 nan 0.000 0.460 62 D N -0.188 120.265 120.400 0.089 0.000 2.417 62 D HA -0.214 4.426 4.640 0.000 0.000 0.225 62 D C 0.130 176.460 176.300 0.051 0.000 0.983 62 D CA 0.976 55.018 54.000 0.070 0.000 0.949 62 D CB -0.453 40.402 40.800 0.092 0.000 0.879 62 D HN 0.464 nan 8.370 nan 0.000 0.520 63 R N -0.352 120.166 120.500 0.029 0.000 3.527 63 R HA -0.131 4.209 4.340 0.000 0.000 0.288 63 R C -0.176 176.110 176.300 -0.024 0.000 1.146 63 R CA 0.699 56.784 56.100 -0.025 0.000 0.778 63 R CB -2.592 27.694 30.300 -0.023 0.000 1.289 63 R HN 0.503 nan 8.270 nan 0.000 0.454 64 S N -0.253 115.452 115.700 0.008 0.000 2.718 64 S HA 0.836 5.306 4.470 0.000 0.000 0.300 64 S C 0.066 174.627 174.600 -0.066 0.000 1.117 64 S CA -0.963 57.274 58.200 0.062 0.000 1.002 64 S CB 1.811 65.117 63.200 0.178 0.000 1.092 64 S HN 0.331 nan 8.310 nan 0.000 0.542 65 F N -0.738 119.103 119.950 -0.183 0.000 2.572 65 F HA 0.927 5.454 4.527 0.000 0.000 0.342 65 F C -0.135 175.621 175.800 -0.074 0.000 1.064 65 F CA -1.276 56.624 58.000 -0.167 0.000 1.008 65 F CB 1.008 40.032 39.000 0.040 0.000 1.303 65 F HN 0.799 nan 8.300 nan 0.000 0.492 66 T N 0.963 115.422 114.554 -0.159 0.000 2.786 66 T HA 0.686 5.036 4.350 0.000 0.000 0.316 66 T C -2.330 172.436 174.700 0.111 0.000 1.503 66 T CA -0.478 61.555 62.100 -0.111 0.000 1.019 66 T CB 1.035 69.932 68.868 0.048 0.000 1.415 66 T HN 1.325 nan 8.240 nan 0.000 0.496 67 F N 1.084 120.908 119.950 -0.211 0.000 2.651 67 F HA 0.697 5.224 4.527 0.000 0.000 0.327 67 F C -2.175 173.591 175.800 -0.056 0.000 1.133 67 F CA -1.215 56.708 58.000 -0.128 0.000 1.076 67 F CB 0.029 38.918 39.000 -0.186 0.000 1.315 67 F HN 0.403 nan 8.300 nan 0.000 0.499 68 V N 2.748 122.581 119.914 -0.136 0.000 2.547 68 V HA 0.818 4.938 4.120 0.000 0.000 0.299 68 V C -0.151 175.898 176.094 -0.075 0.000 1.040 68 V CA -0.181 62.011 62.300 -0.180 0.000 0.913 68 V CB 2.237 34.004 31.823 -0.092 0.000 0.992 68 V HN 1.042 nan 8.190 nan 0.000 0.449 69 T N 1.542 116.060 114.554 -0.060 0.000 2.856 69 T HA 0.721 5.071 4.350 0.000 0.000 0.283 69 T C -0.335 174.386 174.700 0.035 0.000 1.008 69 T CA -0.922 61.204 62.100 0.044 0.000 0.997 69 T CB 2.288 71.243 68.868 0.146 0.000 0.992 69 T HN 0.390 nan 8.240 nan 0.000 0.454 70 K N 1.225 121.652 120.400 0.045 0.000 2.868 70 K HA 0.582 4.902 4.320 0.000 0.000 0.304 70 K C 0.963 177.589 176.600 0.044 0.000 1.007 70 K CA -0.465 55.843 56.287 0.035 0.000 1.123 70 K CB 0.055 32.573 32.500 0.030 0.000 1.408 70 K HN 0.923 nan 8.250 nan 0.000 0.522 71 T N -0.432 114.143 114.554 0.035 0.000 2.902 71 T HA 0.452 4.802 4.350 0.000 0.000 0.280 71 T C -2.420 172.302 174.700 0.036 0.000 0.992 71 T CA -1.876 60.246 62.100 0.036 0.000 1.015 71 T CB 1.092 69.980 68.868 0.033 0.000 1.044 71 T HN 0.281 nan 8.240 nan 0.000 0.520 72 P HA 0.294 nan 4.420 nan 0.000 0.276 72 P C -2.703 174.629 177.300 0.053 0.000 1.230 72 P CA -1.474 61.623 63.100 -0.006 0.000 0.776 72 P CB -0.654 30.998 31.700 -0.080 0.000 0.888 73 P HA -0.161 nan 4.420 nan 0.000 0.264 73 P C 0.981 178.355 177.300 0.123 0.000 1.156 73 P CA 0.759 63.912 63.100 0.088 0.000 0.756 73 P CB 0.070 31.828 31.700 0.097 0.000 0.764 74 A N 2.940 125.810 122.820 0.083 0.000 2.125 74 A HA -0.152 4.168 4.320 0.000 0.000 0.219 74 A C 2.172 179.800 177.584 0.074 0.000 1.156 74 A CA 1.949 54.029 52.037 0.071 0.000 0.671 74 A CB -0.878 18.148 19.000 0.043 0.000 0.794 74 A HN 0.515 nan 8.150 nan 0.000 0.459 75 S N -2.539 113.215 115.700 0.090 0.000 2.548 75 S HA 0.081 4.551 4.470 0.000 0.000 0.215 75 S C 1.382 176.046 174.600 0.106 0.000 0.976 75 S CA 0.325 58.572 58.200 0.078 0.000 0.908 75 S CB -0.404 62.838 63.200 0.070 0.000 0.781 75 S HN 0.666 nan 8.310 nan 0.000 0.519 76 Y N 2.829 123.142 120.300 0.021 0.000 2.159 76 Y HA 0.117 4.667 4.550 0.000 0.000 0.285 76 Y C 1.727 177.638 175.900 0.019 0.000 1.106 76 Y CA 1.627 59.741 58.100 0.023 0.000 1.095 76 Y CB -0.692 37.784 38.460 0.027 0.000 1.015 76 Y HN 0.220 nan 8.280 nan 0.000 0.491 77 L N 0.481 121.670 121.223 -0.057 0.000 2.270 77 L HA -0.207 4.133 4.340 0.000 0.000 0.217 77 L C 2.383 179.160 176.870 -0.155 0.000 1.107 77 L CA 1.770 56.522 54.840 -0.147 0.000 0.772 77 L CB -0.995 41.088 42.059 0.040 0.000 0.902 77 L HN 0.430 nan 8.230 nan 0.000 0.439 78 I N -0.342 120.170 120.570 -0.097 0.000 3.226 78 I HA -0.086 4.084 4.170 0.000 0.000 0.277 78 I C 2.496 178.561 176.117 -0.086 0.000 1.243 78 I CA 0.478 61.739 61.300 -0.064 0.000 1.459 78 I CB -0.005 37.984 38.000 -0.018 0.000 1.093 78 I HN 0.225 nan 8.210 nan 0.000 0.453 79 R N 1.139 121.555 120.500 -0.139 0.000 2.140 79 R HA -0.028 4.312 4.340 0.000 0.000 0.213 79 R C 2.009 178.222 176.300 -0.146 0.000 1.059 79 R CA 1.034 57.062 56.100 -0.120 0.000 1.000 79 R CB -0.076 30.164 30.300 -0.101 0.000 0.910 79 R HN 0.410 nan 8.270 nan 0.000 0.455 80 K N 0.271 120.527 120.400 -0.240 0.000 2.361 80 K HA 0.183 4.503 4.320 0.000 0.000 0.196 80 K C 0.920 177.447 176.600 -0.122 0.000 1.039 80 K CA 0.810 56.981 56.287 -0.193 0.000 1.001 80 K CB 0.455 32.790 32.500 -0.275 0.000 0.795 80 K HN -0.069 nan 8.250 nan 0.000 0.495 81 A N 1.261 124.015 122.820 -0.111 0.000 3.258 81 A HA 0.624 4.944 4.320 0.000 0.000 0.275 81 A C 0.639 178.196 177.584 -0.044 0.000 1.452 81 A CA 0.018 52.017 52.037 -0.064 0.000 1.120 81 A CB -0.325 18.644 19.000 -0.051 0.000 1.107 81 A HN 0.427 nan 8.150 nan 0.000 0.651 82 A N -1.361 121.433 122.820 -0.044 0.000 2.385 82 A HA 0.434 4.754 4.320 0.000 0.000 0.214 82 A C 1.313 178.878 177.584 -0.032 0.000 2.805 82 A CA 0.530 52.548 52.037 -0.031 0.000 1.499 82 A CB -0.935 18.047 19.000 -0.030 0.000 0.442 82 A HN 2.148 nan 8.150 nan 0.000 0.525 83 G N -0.083 108.694 108.800 -0.038 0.000 2.176 83 G HA2 -0.199 3.761 3.960 0.000 0.000 0.252 83 G HA3 -0.199 3.761 3.960 0.000 0.000 0.252 83 G C 0.059 174.940 174.900 -0.032 0.000 1.024 83 G CA 0.766 45.847 45.100 -0.032 0.000 0.755 83 G HN 0.856 nan 8.290 nan 0.000 0.507 84 L N -1.448 119.750 121.223 -0.040 0.000 2.332 84 L HA 0.715 5.055 4.340 0.000 0.000 0.269 84 L C 1.172 178.023 176.870 -0.031 0.000 1.016 84 L CA -0.800 54.019 54.840 -0.035 0.000 0.809 84 L CB 1.448 43.486 42.059 -0.034 0.000 1.280 84 L HN 0.337 nan 8.230 nan 0.000 0.447 85 E N -0.131 120.061 120.200 -0.012 0.000 3.454 85 E HA 0.101 4.451 4.350 0.000 0.000 0.208 85 E C -0.606 176.011 176.600 0.028 0.000 1.153 85 E CA -0.449 55.956 56.400 0.008 0.000 1.553 85 E CB 0.436 30.148 29.700 0.019 0.000 1.423 85 E HN 0.399 nan 8.360 nan 0.000 0.662 86 K N 1.542 121.963 120.400 0.034 0.000 2.132 86 K HA 0.489 4.809 4.320 0.000 0.000 0.241 86 K C 0.887 177.515 176.600 0.047 0.000 1.000 86 K CA -0.143 56.186 56.287 0.069 0.000 0.911 86 K CB 1.275 33.860 32.500 0.140 0.000 1.093 86 K HN 0.101 nan 8.250 nan 0.000 0.460 87 G N 0.412 109.258 108.800 0.078 0.000 2.707 87 G HA2 0.122 4.082 3.960 0.000 0.000 0.192 87 G HA3 0.122 4.082 3.960 0.000 0.000 0.192 87 G C 0.394 175.300 174.900 0.011 0.000 1.471 87 G CA 1.166 46.296 45.100 0.051 0.000 0.865 87 G HN 0.771 nan 8.290 nan 0.000 0.529 88 A N -2.715 120.123 122.820 0.029 0.000 2.455 88 A HA 0.473 4.793 4.320 0.000 0.000 0.233 88 A C 0.596 178.199 177.584 0.030 0.000 0.968 88 A CA 1.040 53.042 52.037 -0.058 0.000 1.189 88 A CB -0.729 18.253 19.000 -0.030 0.000 1.175 88 A HN 0.769 nan 8.150 nan 0.000 0.451 89 H N 0.188 119.262 119.070 0.008 0.000 5.079 89 H HA -0.223 4.333 4.556 0.000 0.000 0.060 89 H C 0.301 175.634 175.328 0.007 0.000 0.559 89 H CA 1.926 57.979 56.048 0.008 0.000 0.996 89 H CB -0.815 28.951 29.762 0.007 0.000 0.490 89 H HN 0.492 nan 8.280 nan 0.000 0.776 90 K N 2.360 122.847 120.400 0.146 0.000 2.484 90 K HA 0.299 4.619 4.320 0.000 0.000 0.226 90 K C -2.743 173.886 176.600 0.048 0.000 1.031 90 K CA -1.557 54.776 56.287 0.076 0.000 1.026 90 K CB 1.785 34.324 32.500 0.065 0.000 1.412 90 K HN 0.124 nan 8.250 nan 0.000 0.492 91 P HA -0.170 nan 4.420 nan 0.000 0.266 91 P C 0.898 178.210 177.300 0.021 0.000 1.180 91 P CA 1.139 64.256 63.100 0.028 0.000 0.765 91 P CB 0.649 32.365 31.700 0.028 0.000 0.806 92 G N 2.052 110.862 108.800 0.017 0.000 4.731 92 G HA2 -0.294 3.666 3.960 0.000 0.000 0.266 92 G HA3 -0.294 3.666 3.960 0.000 0.000 0.266 92 G C 1.452 176.359 174.900 0.012 0.000 1.635 92 G CA 0.225 45.334 45.100 0.015 0.000 1.229 92 G HN 0.604 nan 8.290 nan 0.000 0.663 93 R N 2.656 123.164 120.500 0.012 0.000 2.152 93 R HA -0.004 4.336 4.340 0.000 0.000 0.232 93 R C 0.707 177.010 176.300 0.005 0.000 1.117 93 R CA 1.872 57.977 56.100 0.009 0.000 0.981 93 R CB -0.146 30.160 30.300 0.011 0.000 0.870 93 R HN 0.605 nan 8.270 nan 0.000 0.451 94 E N 1.167 121.369 120.200 0.003 0.000 2.182 94 E HA 0.188 4.539 4.350 0.000 0.000 0.258 94 E C -1.320 175.274 176.600 -0.011 0.000 0.879 94 E CA -0.650 55.746 56.400 -0.007 0.000 0.754 94 E CB 0.983 30.675 29.700 -0.015 0.000 1.162 94 E HN -0.145 nan 8.360 nan 0.000 0.419 95 K N 2.527 122.920 120.400 -0.010 0.000 2.201 95 K HA 0.238 4.558 4.320 0.000 0.000 0.278 95 K C 0.212 176.800 176.600 -0.021 0.000 1.027 95 K CA -0.321 55.960 56.287 -0.011 0.000 0.909 95 K CB 1.779 34.277 32.500 -0.003 0.000 1.062 95 K HN 0.284 nan 8.250 nan 0.000 0.465 96 V N 0.690 120.589 119.914 -0.026 0.000 3.528 96 V HA 0.402 4.522 4.120 0.000 0.000 0.294 96 V C 0.614 176.692 176.094 -0.027 0.000 1.404 96 V CA 0.293 62.572 62.300 -0.035 0.000 1.065 96 V CB 0.081 31.872 31.823 -0.055 0.000 0.904 96 V HN 0.894 nan 8.190 nan 0.000 0.435 97 G N 0.859 109.648 108.800 -0.018 0.000 2.322 97 G HA2 0.583 4.543 3.960 0.000 0.000 0.295 97 G HA3 0.583 4.543 3.960 0.000 0.000 0.295 97 G C -1.531 173.365 174.900 -0.007 0.000 1.369 97 G CA -0.567 44.525 45.100 -0.015 0.000 0.821 97 G HN 0.331 nan 8.290 nan 0.000 0.536 98 R N -1.462 119.036 120.500 -0.003 0.000 2.728 98 R HA 0.744 5.084 4.340 0.000 0.000 0.274 98 R C -1.923 174.384 176.300 0.013 0.000 1.030 98 R CA -1.000 55.104 56.100 0.007 0.000 0.876 98 R CB 1.274 31.583 30.300 0.014 0.000 1.259 98 R HN 0.536 nan 8.270 nan 0.000 0.468 99 I N 2.051 122.637 120.570 0.027 0.000 2.533 99 I HA 0.231 4.401 4.170 0.000 0.000 0.290 99 I C 0.787 176.947 176.117 0.070 0.000 1.056 99 I CA -0.365 60.956 61.300 0.035 0.000 1.057 99 I CB 2.291 40.304 38.000 0.022 0.000 1.240 99 I HN 0.951 nan 8.210 nan 0.000 0.423 100 T N 1.219 115.821 114.554 0.080 0.000 2.652 100 T HA 0.028 4.378 4.350 0.000 0.000 0.319 100 T C 0.975 175.807 174.700 0.220 0.000 1.029 100 T CA 0.113 62.296 62.100 0.138 0.000 0.990 100 T CB 0.630 69.560 68.868 0.103 0.000 1.098 100 T HN 0.540 nan 8.240 nan 0.000 0.520 101 W N 1.294 122.591 121.300 -0.004 0.000 2.465 101 W HA 0.084 4.744 4.660 0.000 0.000 0.268 101 W C 2.495 179.013 176.519 -0.002 0.000 1.242 101 W CA 0.821 58.164 57.345 -0.003 0.000 1.248 101 W CB -0.354 29.104 29.460 -0.002 0.000 1.118 101 W HN 0.987 nan 8.180 nan 0.000 0.587 102 E N -1.578 118.738 120.200 0.193 0.000 2.244 102 E HA -0.084 4.266 4.350 0.000 0.000 0.196 102 E C 1.651 178.285 176.600 0.056 0.000 0.939 102 E CA 0.336 56.799 56.400 0.104 0.000 0.884 102 E CB -0.855 28.905 29.700 0.100 0.000 0.850 102 E HN 0.227 nan 8.360 nan 0.000 0.481 103 Q N 0.871 120.705 119.800 0.056 0.000 2.364 103 Q HA -0.060 4.280 4.340 0.000 0.000 0.209 103 Q C 2.176 178.185 176.000 0.016 0.000 0.977 103 Q CA 1.272 57.094 55.803 0.031 0.000 0.885 103 Q CB 0.272 29.028 28.738 0.029 0.000 0.941 103 Q HN 0.244 nan 8.270 nan 0.000 0.464 104 V N -0.237 119.685 119.914 0.013 0.000 2.685 104 V HA -0.017 4.103 4.120 0.000 0.000 0.244 104 V C 1.615 177.694 176.094 -0.024 0.000 1.054 104 V CA 0.615 62.909 62.300 -0.011 0.000 1.076 104 V CB 0.126 31.932 31.823 -0.027 0.000 0.725 104 V HN 0.342 nan 8.190 nan 0.000 0.467 105 L N 0.753 121.960 121.223 -0.026 0.000 2.552 105 L HA -0.014 4.326 4.340 0.000 0.000 0.227 105 L C 2.372 179.235 176.870 -0.011 0.000 1.146 105 L CA 1.527 56.347 54.840 -0.032 0.000 0.858 105 L CB -0.059 41.977 42.059 -0.038 0.000 0.969 105 L HN 0.668 nan 8.230 nan 0.000 0.451 106 E N -0.450 119.750 120.200 -0.000 0.000 2.216 106 E HA -0.103 4.247 4.350 0.000 0.000 0.192 106 E C 2.028 178.630 176.600 0.005 0.000 0.973 106 E CA 0.413 56.816 56.400 0.005 0.000 0.851 106 E CB -0.182 29.524 29.700 0.010 0.000 0.804 106 E HN 0.474 nan 8.360 nan 0.000 0.477 107 I N 1.807 122.380 120.570 0.004 0.000 2.439 107 I HA -0.079 4.091 4.170 0.000 0.000 0.251 107 I C 2.489 178.609 176.117 0.006 0.000 1.139 107 I CA 0.811 62.117 61.300 0.009 0.000 1.438 107 I CB -0.186 37.819 38.000 0.008 0.000 1.085 107 I HN 0.199 nan 8.210 nan 0.000 0.427 108 A N 0.889 123.706 122.820 -0.005 0.000 2.216 108 A HA -0.154 4.166 4.320 0.000 0.000 0.214 108 A C 2.151 179.732 177.584 -0.005 0.000 1.160 108 A CA 1.285 53.316 52.037 -0.009 0.000 0.725 108 A CB -0.370 18.616 19.000 -0.023 0.000 0.784 108 A HN 0.357 nan 8.150 nan 0.000 0.472 109 K N -1.091 119.308 120.400 -0.002 0.000 2.166 109 K HA -0.004 4.316 4.320 0.000 0.000 0.201 109 K C 2.166 178.770 176.600 0.005 0.000 1.052 109 K CA 1.039 57.326 56.287 0.000 0.000 0.969 109 K CB -0.079 32.421 32.500 0.001 0.000 0.761 109 K HN 0.554 nan 8.250 nan 0.000 0.459 110 Q N 1.219 121.026 119.800 0.012 0.000 2.167 110 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 110 Q C 0.620 176.631 176.000 0.020 0.000 0.970 110 Q CA 1.412 57.226 55.803 0.019 0.000 0.855 110 Q CB 0.352 29.109 28.738 0.032 0.000 0.911 110 Q HN 0.098 nan 8.270 nan 0.000 0.438 111 K N -0.493 119.918 120.400 0.018 0.000 2.478 111 K HA 0.151 4.471 4.320 0.000 0.000 0.205 111 K C 1.302 177.907 176.600 0.009 0.000 1.033 111 K CA -0.118 56.179 56.287 0.017 0.000 1.091 111 K CB 0.480 32.994 32.500 0.024 0.000 0.844 111 K HN 0.282 nan 8.250 nan 0.000 0.507 112 M N 0.562 120.165 119.600 0.004 0.000 2.374 112 M HA 0.039 4.519 4.480 0.000 0.000 0.264 112 M C -1.127 175.173 176.300 -0.001 0.000 1.067 112 M CA 0.870 56.170 55.300 -0.001 0.000 1.103 112 M CB -1.163 31.434 32.600 -0.004 0.000 1.402 112 M HN -0.226 nan 8.290 nan 0.000 0.444 113 P HA 0.171 nan 4.420 nan 0.000 0.244 113 P C -0.751 176.549 177.300 0.000 0.000 1.632 113 P CA 0.371 63.470 63.100 -0.001 0.000 0.944 113 P CB 0.104 31.803 31.700 -0.002 0.000 1.569 114 D N -1.086 119.315 120.400 0.003 0.000 2.412 114 D HA 0.061 4.701 4.640 0.000 0.000 0.298 114 D C 1.792 178.095 176.300 0.004 0.000 1.136 114 D CA 0.042 54.045 54.000 0.005 0.000 0.988 114 D CB -0.074 40.732 40.800 0.009 0.000 1.712 114 D HN 0.072 nan 8.370 nan 0.000 0.503 115 L N 0.922 122.147 121.223 0.003 0.000 1.876 115 L HA -0.091 4.249 4.340 0.000 0.000 0.242 115 L C 1.825 178.694 176.870 -0.000 0.000 1.068 115 L CA 1.342 56.183 54.840 0.002 0.000 0.971 115 L CB -0.472 41.587 42.059 -0.001 0.000 0.943 115 L HN 0.117 nan 8.230 nan 0.000 0.466 116 N N -2.337 116.361 118.700 -0.003 0.000 2.143 116 N HA -0.056 4.684 4.740 0.000 0.000 0.294 116 N C 0.425 175.932 175.510 -0.006 0.000 0.929 116 N CA 0.722 53.770 53.050 -0.004 0.000 0.723 116 N CB 0.388 38.873 38.487 -0.003 0.000 1.981 116 N HN 0.510 nan 8.380 nan 0.000 0.854 117 T N 0.104 114.653 114.554 -0.008 0.000 2.849 117 T HA 0.343 4.693 4.350 0.000 0.000 0.284 117 T C 0.744 175.438 174.700 -0.010 0.000 1.004 117 T CA 0.559 62.653 62.100 -0.010 0.000 1.021 117 T CB 1.232 70.091 68.868 -0.014 0.000 1.013 117 T HN 0.211 nan 8.240 nan 0.000 0.527 118 T N -0.559 113.989 114.554 -0.011 0.000 3.355 118 T HA 0.395 4.745 4.350 0.000 0.000 0.276 118 T C -0.462 174.231 174.700 -0.012 0.000 1.003 118 T CA -0.751 61.343 62.100 -0.010 0.000 0.943 118 T CB -0.137 68.727 68.868 -0.008 0.000 1.158 118 T HN 0.637 nan 8.240 nan 0.000 0.513 119 D N 0.237 120.627 120.400 -0.016 0.000 2.961 119 D HA 0.548 5.188 4.640 0.000 0.000 0.257 119 D C 0.771 177.056 176.300 -0.025 0.000 1.211 119 D CA -0.681 53.307 54.000 -0.020 0.000 1.066 119 D CB 1.213 41.998 40.800 -0.024 0.000 1.291 119 D HN 0.128 nan 8.370 nan 0.000 0.629 120 L N -0.348 120.854 121.223 -0.034 0.000 3.406 120 L HA 0.108 4.448 4.340 0.000 0.000 0.309 120 L C 1.334 178.163 176.870 -0.067 0.000 1.159 120 L CA 0.128 54.941 54.840 -0.045 0.000 1.122 120 L CB 0.824 42.860 42.059 -0.039 0.000 1.633 120 L HN 0.040 nan 8.230 nan 0.000 0.607 121 E N 1.077 121.238 120.200 -0.065 0.000 2.285 121 E HA 0.011 4.361 4.350 0.000 0.000 0.194 121 E C 1.946 178.500 176.600 -0.077 0.000 0.997 121 E CA 1.186 57.536 56.400 -0.084 0.000 0.845 121 E CB 0.122 29.782 29.700 -0.066 0.000 0.782 121 E HN 0.457 nan 8.360 nan 0.000 0.491 122 A N 0.335 123.121 122.820 -0.057 0.000 1.938 122 A HA 0.393 4.713 4.320 0.000 0.000 0.207 122 A C 2.241 179.798 177.584 -0.045 0.000 1.292 122 A CA 0.734 52.743 52.037 -0.046 0.000 0.700 122 A CB -0.650 18.331 19.000 -0.032 0.000 0.947 122 A HN 0.227 nan 8.150 nan 0.000 0.476 123 A N 0.465 123.261 122.820 -0.040 0.000 1.917 123 A HA 0.062 4.382 4.320 0.000 0.000 0.219 123 A C 2.453 180.011 177.584 -0.043 0.000 1.182 123 A CA 2.412 54.429 52.037 -0.034 0.000 0.633 123 A CB -1.097 17.886 19.000 -0.028 0.000 0.819 123 A HN 1.151 nan 8.150 nan 0.000 0.448 124 A N -0.245 122.537 122.820 -0.062 0.000 1.978 124 A HA -0.195 4.125 4.320 0.000 0.000 0.220 124 A C 2.200 179.734 177.584 -0.083 0.000 1.170 124 A CA 1.559 53.547 52.037 -0.081 0.000 0.636 124 A CB -0.493 18.430 19.000 -0.128 0.000 0.810 124 A HN 0.600 nan 8.150 nan 0.000 0.448 125 R N -1.007 119.445 120.500 -0.081 0.000 2.120 125 R HA -0.046 4.294 4.340 0.000 0.000 0.234 125 R C 2.005 178.279 176.300 -0.044 0.000 1.123 125 R CA 1.624 57.683 56.100 -0.069 0.000 0.975 125 R CB -0.398 29.864 30.300 -0.063 0.000 0.866 125 R HN 0.570 nan 8.270 nan 0.000 0.446 126 M N 0.053 119.633 119.600 -0.034 0.000 2.394 126 M HA -0.054 4.426 4.480 0.000 0.000 0.264 126 M C 1.656 177.947 176.300 -0.015 0.000 1.073 126 M CA 1.020 56.309 55.300 -0.019 0.000 1.111 126 M CB 0.118 32.711 32.600 -0.013 0.000 1.401 126 M HN 0.064 nan 8.290 nan 0.000 0.448 127 I N -0.180 120.377 120.570 -0.022 0.000 2.494 127 I HA 0.030 4.200 4.170 0.000 0.000 0.250 127 I C 2.565 178.671 176.117 -0.019 0.000 1.112 127 I CA 0.952 62.243 61.300 -0.016 0.000 1.438 127 I CB -1.739 36.250 38.000 -0.019 0.000 1.111 127 I HN 0.132 nan 8.210 nan 0.000 0.431 128 A N 1.365 124.164 122.820 -0.036 0.000 2.125 128 A HA -0.001 4.319 4.320 0.000 0.000 0.219 128 A C 2.393 179.967 177.584 -0.016 0.000 1.156 128 A CA 1.595 53.613 52.037 -0.031 0.000 0.671 128 A CB -1.153 17.812 19.000 -0.058 0.000 0.794 128 A HN 0.450 nan 8.150 nan 0.000 0.459 129 G N -0.833 107.958 108.800 -0.015 0.000 2.396 129 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 129 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 129 G C 1.576 176.477 174.900 0.002 0.000 1.166 129 G CA 0.976 46.073 45.100 -0.006 0.000 0.793 129 G HN 0.493 nan 8.290 nan 0.000 0.533 130 S N 1.189 116.891 115.700 0.003 0.000 2.595 130 S HA 0.176 4.646 4.470 0.000 0.000 0.235 130 S C 2.433 177.039 174.600 0.010 0.000 0.974 130 S CA 0.684 58.890 58.200 0.009 0.000 0.942 130 S CB -0.021 63.187 63.200 0.013 0.000 0.766 130 S HN 0.580 nan 8.310 nan 0.000 0.536 131 A N 2.714 125.538 122.820 0.007 0.000 1.841 131 A HA -0.023 4.297 4.320 0.000 0.000 0.214 131 A C 2.066 179.658 177.584 0.013 0.000 1.195 131 A CA 0.844 52.887 52.037 0.010 0.000 0.611 131 A CB -0.342 18.665 19.000 0.011 0.000 0.835 131 A HN 0.393 nan 8.150 nan 0.000 0.443 132 R N 0.371 120.879 120.500 0.013 0.000 2.313 132 R HA 0.094 4.434 4.340 0.000 0.000 0.199 132 R C 1.683 177.993 176.300 0.017 0.000 0.958 132 R CA 0.671 56.780 56.100 0.015 0.000 1.047 132 R CB -0.116 30.192 30.300 0.015 0.000 0.955 132 R HN 0.469 nan 8.270 nan 0.000 0.481 133 S N 1.236 116.946 115.700 0.016 0.000 2.481 133 S HA -0.042 4.428 4.470 0.000 0.000 0.231 133 S C 1.601 176.216 174.600 0.025 0.000 0.996 133 S CA 0.934 59.146 58.200 0.020 0.000 0.942 133 S CB 0.145 63.357 63.200 0.019 0.000 0.768 133 S HN 0.441 nan 8.310 nan 0.000 0.520 134 M N -1.399 118.215 119.600 0.023 0.000 2.511 134 M HA 0.491 4.971 4.480 0.000 0.000 0.387 134 M C 0.560 176.872 176.300 0.020 0.000 1.112 134 M CA -0.186 55.130 55.300 0.027 0.000 0.921 134 M CB 0.326 32.941 32.600 0.026 0.000 1.501 134 M HN 0.041 nan 8.290 nan 0.000 0.538 135 G N 2.060 110.870 108.800 0.017 0.000 2.359 135 G HA2 -0.180 3.780 3.960 0.000 0.000 0.298 135 G HA3 -0.180 3.780 3.960 0.000 0.000 0.298 135 G C -0.412 174.490 174.900 0.004 0.000 1.030 135 G CA 0.454 45.560 45.100 0.010 0.000 1.149 135 G HN 0.745 nan 8.290 nan 0.000 0.512 136 V N 1.723 121.641 119.914 0.007 0.000 2.313 136 V HA 0.464 4.584 4.120 0.000 0.000 0.262 136 V C 0.853 176.955 176.094 0.013 0.000 1.011 136 V CA -0.125 62.178 62.300 0.005 0.000 0.858 136 V CB 0.262 32.085 31.823 0.001 0.000 1.104 136 V HN 0.805 nan 8.190 nan 0.000 0.456 137 E N 3.121 123.331 120.200 0.016 0.000 2.696 137 E HA 0.008 4.358 4.350 0.000 0.000 0.270 137 E C -0.644 175.980 176.600 0.039 0.000 0.958 137 E CA -0.035 56.382 56.400 0.027 0.000 0.964 137 E CB 0.640 30.355 29.700 0.025 0.000 0.948 137 E HN 0.372 nan 8.360 nan 0.000 0.472 138 V N 4.361 124.311 119.914 0.060 0.000 2.383 138 V HA 0.084 4.204 4.120 0.000 0.000 0.275 138 V C 0.262 176.434 176.094 0.130 0.000 1.036 138 V CA -0.873 61.482 62.300 0.091 0.000 0.889 138 V CB 1.269 33.149 31.823 0.094 0.000 0.985 138 V HN 0.563 nan 8.190 nan 0.000 0.459 139 V N 5.058 125.043 119.914 0.118 0.000 2.655 139 V HA 0.537 4.657 4.120 0.000 0.000 0.300 139 V C 0.969 177.156 176.094 0.154 0.000 1.044 139 V CA 0.869 63.227 62.300 0.096 0.000 1.095 139 V CB 0.720 32.578 31.823 0.058 0.000 0.952 139 V HN 1.050 nan 8.190 nan 0.000 0.485 140 G N 0.000 108.796 108.800 -0.006 0.000 5.446 140 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 140 G CA 0.000 44.887 45.100 -0.354 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925