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 1hja_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.000 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 5.742 125.663 119.914 0.012 0.000 2.455 17 V HA 0.264 4.384 4.120 -0.000 0.000 0.273 17 V C 0.695 176.794 176.094 0.008 0.000 1.045 17 V CA 0.006 62.318 62.300 0.020 0.000 0.976 17 V CB 0.698 32.541 31.823 0.034 0.000 0.993 17 V HN 0.990 nan 8.190 nan 0.000 0.475 18 N N 2.501 121.205 118.700 0.007 0.000 2.780 18 N HA -0.141 4.599 4.740 -0.000 0.000 0.247 18 N C 0.498 176.005 175.510 -0.005 0.000 1.076 18 N CA 0.377 53.428 53.050 0.003 0.000 0.688 18 N CB -0.620 37.870 38.487 0.006 0.000 0.957 18 N HN 0.933 nan 8.380 nan 0.000 0.551 19 G N 0.359 109.151 108.800 -0.012 0.000 2.606 19 G HA2 0.662 4.622 3.960 -0.000 0.000 0.262 19 G HA3 0.662 4.622 3.960 -0.000 0.000 0.262 19 G C -0.399 174.494 174.900 -0.012 0.000 1.394 19 G CA -0.255 44.831 45.100 -0.023 0.000 1.044 19 G HN 0.372 nan 8.290 nan 0.000 0.553 20 E N -1.161 119.033 120.200 -0.011 0.000 2.372 20 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 20 E C -1.112 175.497 176.600 0.016 0.000 0.946 20 E CA -0.793 55.613 56.400 0.009 0.000 0.769 20 E CB 1.918 31.633 29.700 0.025 0.000 1.230 20 E HN 0.426 nan 8.360 nan 0.000 0.442 21 E N 1.235 121.454 120.200 0.032 0.000 2.415 21 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 21 E C -0.728 175.945 176.600 0.122 0.000 0.995 21 E CA -0.002 56.436 56.400 0.064 0.000 0.915 21 E CB 0.674 30.431 29.700 0.096 0.000 0.951 21 E HN 0.543 nan 8.360 nan 0.000 0.449 22 A N 3.643 126.575 122.820 0.186 0.000 2.279 22 A HA 0.345 4.665 4.320 -0.000 0.000 0.303 22 A C -0.434 177.271 177.584 0.202 0.000 1.108 22 A CA -0.727 51.455 52.037 0.242 0.000 0.830 22 A CB 1.054 20.276 19.000 0.371 0.000 1.106 22 A HN 0.498 nan 8.150 nan 0.000 0.493 23 V N 2.603 122.523 119.914 0.011 0.000 2.585 23 V HA 0.122 4.242 4.120 -0.000 0.000 0.296 23 V C -2.042 173.884 176.094 -0.280 0.000 1.035 23 V CA -0.671 61.537 62.300 -0.153 0.000 1.084 23 V CB 0.527 32.227 31.823 -0.205 0.000 0.953 23 V HN 0.724 nan 8.190 nan 0.000 0.483 24 P HA 0.179 nan 4.420 nan 0.000 0.261 24 P C 0.873 177.942 177.300 -0.385 0.000 1.203 24 P CA 1.455 64.063 63.100 -0.821 0.000 0.767 24 P CB 0.317 31.439 31.700 -0.963 0.000 0.785 25 G N 3.065 111.725 108.800 -0.235 0.000 2.157 25 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 25 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 25 G C 1.122 175.847 174.900 -0.292 0.000 0.979 25 G CA 0.475 45.457 45.100 -0.198 0.000 0.650 25 G HN 0.566 nan 8.290 nan 0.000 0.529 26 S N -1.618 113.832 115.700 -0.416 0.000 2.522 26 S HA 0.171 4.641 4.470 -0.000 0.000 0.227 26 S C 0.689 174.681 174.600 -1.012 0.000 0.986 26 S CA 0.754 58.535 58.200 -0.698 0.000 0.929 26 S CB -0.254 62.449 63.200 -0.829 0.000 0.769 26 S HN 0.692 nan 8.310 nan 0.000 0.529 27 W N 2.252 123.259 121.300 -0.488 0.000 2.148 27 W HA 0.439 5.099 4.660 -0.000 0.000 0.288 27 W C -2.173 173.750 176.519 -0.994 0.000 0.920 27 W CA -2.100 54.658 57.345 -0.979 0.000 1.904 27 W CB 0.961 29.977 29.460 -0.740 0.000 2.083 27 W HN 0.058 nan 8.180 nan 0.000 0.398 28 P HA -0.196 nan 4.420 nan 0.000 0.226 28 P C 0.724 177.907 177.300 -0.194 0.000 1.146 28 P CA 1.554 64.455 63.100 -0.332 0.000 0.773 28 P CB 0.035 31.613 31.700 -0.203 0.000 0.772 29 W N -0.557 120.760 121.300 0.028 0.000 3.211 29 W HA 0.385 5.045 4.660 0.000 0.000 0.292 29 W C 0.636 177.198 176.519 0.070 0.000 1.268 29 W CA -0.539 56.814 57.345 0.015 0.000 1.702 29 W CB -1.295 28.174 29.460 0.016 0.000 1.092 29 W HN -0.173 nan 8.180 nan 0.000 0.643 30 Q N 3.178 122.899 119.800 -0.131 0.000 2.262 30 Q HA 0.293 4.633 4.340 -0.000 0.000 0.272 30 Q C -0.169 175.938 176.000 0.179 0.000 1.076 30 Q CA -0.138 55.685 55.803 0.033 0.000 0.905 30 Q CB 0.847 29.516 28.738 -0.115 0.000 1.182 30 Q HN 0.268 nan 8.270 nan 0.000 0.390 31 V N 1.009 121.056 119.914 0.222 0.000 3.019 31 V HA 0.833 4.953 4.120 -0.000 0.000 0.317 31 V C -0.534 175.700 176.094 0.234 0.000 1.094 31 V CA -0.805 61.617 62.300 0.204 0.000 1.000 31 V CB 2.027 33.927 31.823 0.128 0.000 1.060 31 V HN 0.689 nan 8.190 nan 0.000 0.443 32 S N 2.146 117.901 115.700 0.091 0.000 2.498 32 S HA 0.670 5.140 4.470 -0.000 0.000 0.317 32 S C -0.748 173.801 174.600 -0.085 0.000 1.090 32 S CA -0.705 57.514 58.200 0.032 0.000 1.089 32 S CB 0.443 63.480 63.200 -0.270 0.000 0.997 32 S HN 0.756 nan 8.310 nan 0.000 0.470 33 L N 5.205 126.263 121.223 -0.275 0.000 2.260 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 33 L C 0.179 176.642 176.870 -0.679 0.000 1.057 33 L CA -0.322 54.196 54.840 -0.537 0.000 0.811 33 L CB 1.054 42.599 42.059 -0.857 0.000 1.184 33 L HN 0.667 nan 8.230 nan 0.000 0.429 34 Q N 1.255 120.921 119.800 -0.224 0.000 2.433 34 Q HA 0.334 4.674 4.340 -0.000 0.000 0.279 34 Q C -1.068 175.114 176.000 0.304 0.000 1.105 34 Q CA -1.065 54.779 55.803 0.067 0.000 0.815 34 Q CB 2.558 31.323 28.738 0.044 0.000 1.403 34 Q HN 0.636 nan 8.270 nan 0.000 0.435 35 D N -0.206 120.421 120.400 0.379 0.000 2.440 35 D HA 0.062 4.702 4.640 -0.000 0.000 0.269 35 D C 0.519 176.923 176.300 0.174 0.000 1.249 35 D CA -0.320 53.834 54.000 0.256 0.000 1.055 35 D CB 0.706 41.601 40.800 0.158 0.000 1.104 35 D HN 0.321 nan 8.370 nan 0.000 0.561 36 K N -1.058 119.412 120.400 0.117 0.000 2.057 36 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 36 K C 1.934 178.603 176.600 0.113 0.000 1.049 36 K CA 1.826 58.166 56.287 0.089 0.000 0.931 36 K CB -0.731 31.802 32.500 0.055 0.000 0.714 36 K HN 0.708 nan 8.250 nan 0.000 0.440 37 T N -1.928 112.731 114.554 0.175 0.000 3.155 37 T HA 0.080 4.430 4.350 -0.000 0.000 0.264 37 T C 1.346 176.193 174.700 0.244 0.000 1.160 37 T CA 0.779 63.030 62.100 0.251 0.000 1.075 37 T CB -0.032 69.043 68.868 0.344 0.000 0.921 37 T HN 0.446 nan 8.240 nan 0.000 0.533 38 G N 0.628 109.540 108.800 0.187 0.000 2.163 38 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 38 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 38 G C -0.222 174.616 174.900 -0.103 0.000 0.991 38 G CA -0.524 44.569 45.100 -0.011 0.000 0.653 38 G HN 0.510 nan 8.290 nan 0.000 0.518 39 F N 1.636 121.617 119.950 0.052 0.000 2.411 39 F HA 0.547 5.074 4.527 -0.000 0.000 0.355 39 F C 0.852 176.740 175.800 0.146 0.000 1.117 39 F CA -1.216 56.835 58.000 0.084 0.000 1.139 39 F CB 0.666 39.717 39.000 0.084 0.000 1.120 39 F HN 0.266 nan 8.300 nan 0.000 0.493 40 H N 4.138 123.267 119.070 0.097 0.000 2.848 40 H HA 0.207 4.763 4.556 -0.000 0.000 0.317 40 H C 0.207 175.620 175.328 0.141 0.000 1.046 40 H CA -0.280 55.758 56.048 -0.017 0.000 1.470 40 H CB 0.453 30.112 29.762 -0.171 0.000 1.483 40 H HN 0.543 nan 8.280 nan 0.000 0.548 41 F N 0.903 120.619 119.950 -0.389 0.000 2.778 41 F HA 0.432 4.959 4.527 -0.000 0.000 0.314 41 F C -0.262 175.323 175.800 -0.359 0.000 1.073 41 F CA -0.706 57.139 58.000 -0.259 0.000 1.218 41 F CB 0.066 39.005 39.000 -0.102 0.000 1.037 41 F HN 0.416 nan 8.300 nan 0.000 0.594 42 c N 0.632 118.692 118.600 -0.900 0.000 3.311 42 c HA 0.778 5.347 4.570 -0.000 0.000 0.325 42 c C 0.670 174.483 174.090 -0.461 0.000 1.352 42 c CA -0.602 55.414 56.329 -0.521 0.000 1.308 42 c CB 1.163 43.469 42.510 -0.340 0.000 1.619 42 c HN 0.685 nan 8.230 nan 0.000 0.469 43 G N -0.110 108.642 108.800 -0.079 0.000 2.613 43 G HA2 0.834 4.793 3.960 -0.000 0.000 0.303 43 G HA3 0.834 4.793 3.960 -0.000 0.000 0.303 43 G C -0.267 174.651 174.900 0.029 0.000 1.312 43 G CA 0.161 45.331 45.100 0.115 0.000 1.036 43 G HN 1.432 nan 8.290 nan 0.000 0.513 44 G N -2.020 106.839 108.800 0.097 0.000 2.495 44 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 44 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 44 G C -1.398 173.594 174.900 0.154 0.000 1.397 44 G CA -0.246 44.904 45.100 0.084 0.000 0.790 44 G HN 1.015 nan 8.290 nan 0.000 0.486 45 S N -0.589 115.210 115.700 0.165 0.000 2.547 45 S HA 0.581 5.051 4.470 -0.000 0.000 0.281 45 S C -0.535 174.198 174.600 0.221 0.000 1.118 45 S CA -0.587 57.765 58.200 0.253 0.000 0.947 45 S CB 1.608 64.953 63.200 0.240 0.000 1.053 45 S HN 0.605 nan 8.310 nan 0.000 0.482 46 L N 3.340 124.728 121.223 0.276 0.000 2.331 46 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 46 L C 1.103 178.106 176.870 0.221 0.000 1.106 46 L CA -0.230 54.765 54.840 0.260 0.000 0.824 46 L CB 0.417 42.642 42.059 0.277 0.000 1.142 46 L HN 0.798 nan 8.230 nan 0.000 0.443 47 I N -0.472 120.227 120.570 0.214 0.000 4.070 47 I HA 0.275 4.444 4.170 -0.000 0.000 0.328 47 I C 0.458 176.697 176.117 0.203 0.000 1.298 47 I CA -0.148 61.236 61.300 0.140 0.000 1.173 47 I CB 0.030 38.078 38.000 0.079 0.000 1.051 47 I HN 0.776 nan 8.210 nan 0.000 0.409 48 N N 0.588 119.485 118.700 0.328 0.000 3.395 48 N HA 0.085 4.825 4.740 -0.000 0.000 0.293 48 N C -0.491 175.255 175.510 0.392 0.000 1.489 48 N CA -0.569 52.700 53.050 0.364 0.000 0.871 48 N CB 0.857 39.475 38.487 0.220 0.000 1.649 48 N HN -0.034 nan 8.380 nan 0.000 0.501 49 E N -0.456 119.768 120.200 0.039 0.000 2.347 49 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 49 E C 0.234 176.835 176.600 0.002 0.000 1.008 49 E CA 0.752 57.043 56.400 -0.181 0.000 0.852 49 E CB -0.067 29.322 29.700 -0.518 0.000 0.783 49 E HN 0.381 nan 8.360 nan 0.000 0.505 50 N N -0.944 117.807 118.700 0.086 0.000 2.143 50 N HA 0.057 4.797 4.740 -0.000 0.000 0.222 50 N C -0.799 174.596 175.510 -0.192 0.000 1.264 50 N CA 0.052 53.073 53.050 -0.048 0.000 0.897 50 N CB 0.712 39.147 38.487 -0.087 0.000 1.092 50 N HN 0.017 nan 8.380 nan 0.000 0.516 51 W N 1.026 122.364 121.300 0.064 0.000 2.883 51 W HA 0.557 5.217 4.660 0.000 0.000 0.335 51 W C -0.556 176.014 176.519 0.085 0.000 1.083 51 W CA -0.554 56.828 57.345 0.061 0.000 1.233 51 W CB 1.379 30.853 29.460 0.022 0.000 1.412 51 W HN -0.407 nan 8.180 nan 0.000 0.490 52 V N 3.394 123.489 119.914 0.303 0.000 2.735 52 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 52 V C -0.923 175.294 176.094 0.205 0.000 1.061 52 V CA -1.213 61.217 62.300 0.215 0.000 0.913 52 V CB 1.864 33.772 31.823 0.142 0.000 1.005 52 V HN 0.325 nan 8.190 nan 0.000 0.428 53 V N 3.775 123.778 119.914 0.149 0.000 2.555 53 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 53 V C -0.181 175.952 176.094 0.065 0.000 1.038 53 V CA 0.486 62.849 62.300 0.105 0.000 0.887 53 V CB 1.934 33.798 31.823 0.067 0.000 0.991 53 V HN 1.115 nan 8.190 nan 0.000 0.434 54 T N 4.333 118.908 114.554 0.035 0.000 2.618 54 T HA 0.772 5.122 4.350 -0.000 0.000 0.293 54 T C -0.601 174.064 174.700 -0.058 0.000 1.093 54 T CA 0.116 62.209 62.100 -0.012 0.000 1.061 54 T CB 1.566 70.418 68.868 -0.027 0.000 1.498 54 T HN 1.327 nan 8.240 nan 0.000 0.494 55 A N 0.372 123.109 122.820 -0.137 0.000 2.316 55 A HA 0.731 5.050 4.320 -0.000 0.000 0.284 55 A C 1.409 178.818 177.584 -0.293 0.000 1.115 55 A CA 0.251 52.150 52.037 -0.230 0.000 0.812 55 A CB 0.325 19.074 19.000 -0.418 0.000 1.064 55 A HN 1.158 nan 8.150 nan 0.000 0.489 56 A N 0.887 123.499 122.820 -0.346 0.000 1.969 56 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 56 A C 1.751 179.050 177.584 -0.475 0.000 1.169 56 A CA 1.614 53.350 52.037 -0.502 0.000 0.635 56 A CB -0.956 17.476 19.000 -0.947 0.000 0.810 56 A HN 1.076 nan 8.150 nan 0.000 0.445 57 H N -1.935 116.939 119.070 -0.328 0.000 2.545 57 H HA -0.060 4.496 4.556 -0.000 0.000 0.282 57 H C 1.715 177.040 175.328 -0.004 0.000 1.020 57 H CA 1.225 57.229 56.048 -0.073 0.000 1.243 57 H CB -0.661 29.145 29.762 0.074 0.000 1.377 57 H HN 0.404 nan 8.280 nan 0.000 0.581 58 c N 1.036 119.451 118.600 -0.308 0.000 2.432 58 c HA 0.097 4.667 4.570 -0.000 0.000 0.280 58 c C 2.004 176.130 174.090 0.060 0.000 1.353 58 c CA 1.087 57.383 56.329 -0.054 0.000 1.766 58 c CB -1.146 41.342 42.510 -0.036 0.000 1.924 58 c HN 0.938 nan 8.230 nan 0.000 0.509 59 G N 0.753 109.551 108.800 -0.003 0.000 2.272 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 59 G C 0.001 174.896 174.900 -0.007 0.000 1.067 59 G CA 0.298 45.386 45.100 -0.019 0.000 0.902 59 G HN 0.435 nan 8.290 nan 0.000 0.500 60 V N 0.823 120.786 119.914 0.082 0.000 2.740 60 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 60 V C 1.207 177.331 176.094 0.051 0.000 1.054 60 V CA 0.775 63.163 62.300 0.146 0.000 1.106 60 V CB 1.019 32.935 31.823 0.156 0.000 0.957 60 V HN 0.984 nan 8.190 nan 0.000 0.486 61 T N -0.203 114.379 114.554 0.046 0.000 2.858 61 T HA 0.328 4.678 4.350 -0.000 0.000 0.285 61 T C 0.876 175.584 174.700 0.013 0.000 1.052 61 T CA 0.094 62.197 62.100 0.004 0.000 1.009 61 T CB 1.582 70.435 68.868 -0.024 0.000 1.241 61 T HN 0.673 nan 8.240 nan 0.000 0.542 62 T N -0.711 113.837 114.554 -0.011 0.000 3.160 62 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 62 T C 1.720 176.419 174.700 -0.001 0.000 1.147 62 T CA 0.659 62.752 62.100 -0.013 0.000 1.064 62 T CB -0.576 68.274 68.868 -0.031 0.000 0.949 62 T HN 0.758 nan 8.240 nan 0.000 0.526 63 S N -0.099 115.604 115.700 0.006 0.000 2.556 63 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 63 S C 0.151 174.774 174.600 0.039 0.000 0.970 63 S CA -0.614 57.593 58.200 0.012 0.000 0.912 63 S CB 0.024 63.223 63.200 -0.002 0.000 0.790 63 S HN 0.305 nan 8.310 nan 0.000 0.504 64 D N 2.077 122.517 120.400 0.066 0.000 2.387 64 D HA 0.508 5.148 4.640 -0.000 0.000 0.251 64 D C 0.054 176.404 176.300 0.084 0.000 1.141 64 D CA -0.225 53.851 54.000 0.127 0.000 0.987 64 D CB 1.870 42.814 40.800 0.240 0.000 1.116 64 D HN 0.276 nan 8.370 nan 0.000 0.491 65 V N -2.280 117.682 119.914 0.080 0.000 2.823 65 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 65 V C -0.486 175.608 176.094 0.000 0.000 1.072 65 V CA -0.893 61.427 62.300 0.033 0.000 0.937 65 V CB 1.821 33.660 31.823 0.027 0.000 1.013 65 V HN 0.189 nan 8.190 nan 0.000 0.430 66 V N 4.330 124.243 119.914 -0.001 0.000 2.333 66 V HA 0.407 4.527 4.120 -0.000 0.000 0.274 66 V C 0.020 176.116 176.094 0.002 0.000 1.028 66 V CA -0.360 61.937 62.300 -0.004 0.000 0.851 66 V CB 1.393 33.228 31.823 0.019 0.000 1.000 66 V HN 0.768 nan 8.190 nan 0.000 0.456 67 V N 5.293 125.198 119.914 -0.016 0.000 2.333 67 V HA 0.711 4.831 4.120 -0.000 0.000 0.274 67 V C 0.550 176.654 176.094 0.017 0.000 1.028 67 V CA -0.308 61.980 62.300 -0.019 0.000 0.851 67 V CB 1.190 32.965 31.823 -0.079 0.000 1.000 67 V HN 0.934 nan 8.190 nan 0.000 0.456 68 A N 3.509 126.357 122.820 0.046 0.000 2.311 68 A HA 0.801 5.120 4.320 -0.000 0.000 0.334 68 A C 1.157 178.786 177.584 0.075 0.000 1.139 68 A CA 0.079 52.164 52.037 0.080 0.000 0.830 68 A CB 1.094 20.154 19.000 0.100 0.000 1.234 68 A HN 1.936 nan 8.150 nan 0.000 0.483 69 G N -0.094 108.759 108.800 0.089 0.000 2.148 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 69 G C 0.080 175.052 174.900 0.120 0.000 0.981 69 G CA 0.740 45.889 45.100 0.082 0.000 0.670 69 G HN 1.168 nan 8.290 nan 0.000 0.528 70 E N -0.878 119.420 120.200 0.164 0.000 2.301 70 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 70 E C 0.591 177.470 176.600 0.465 0.000 1.030 70 E CA -0.636 55.886 56.400 0.203 0.000 0.852 70 E CB 0.461 30.168 29.700 0.012 0.000 1.060 70 E HN 0.330 nan 8.360 nan 0.000 0.401 71 F N 2.359 122.464 119.950 0.258 0.000 2.102 71 F HA 0.328 4.855 4.527 -0.000 0.000 0.254 71 F C -0.301 175.703 175.800 0.340 0.000 0.975 71 F CA -0.230 57.951 58.000 0.301 0.000 1.176 71 F CB 0.508 39.579 39.000 0.118 0.000 1.358 71 F HN 0.463 nan 8.300 nan 0.000 0.728 72 D N 1.366 121.806 120.400 0.067 0.000 2.373 72 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 72 D C 0.375 176.646 176.300 -0.048 0.000 1.091 72 D CA 0.038 53.994 54.000 -0.073 0.000 0.840 72 D CB 1.667 42.525 40.800 0.096 0.000 1.060 72 D HN 0.428 nan 8.370 nan 0.000 0.502 73 Q N 1.879 121.597 119.800 -0.136 0.000 2.369 73 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 73 Q C 1.605 177.514 176.000 -0.151 0.000 0.963 73 Q CA 0.655 56.319 55.803 -0.231 0.000 0.894 73 Q CB 0.424 28.912 28.738 -0.415 0.000 0.965 73 Q HN 0.545 nan 8.270 nan 0.000 0.475 74 G N 0.388 109.130 108.800 -0.096 0.000 2.712 74 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.212 74 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.212 74 G C 0.663 175.537 174.900 -0.042 0.000 1.142 74 G CA 0.105 45.164 45.100 -0.068 0.000 0.789 74 G HN 0.201 nan 8.290 nan 0.000 0.535 75 S N -0.345 115.341 115.700 -0.024 0.000 2.646 75 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 75 S C 0.847 175.438 174.600 -0.015 0.000 1.168 75 S CA 0.574 58.774 58.200 0.000 0.000 1.013 75 S CB 1.250 64.476 63.200 0.044 0.000 1.098 75 S HN 0.734 nan 8.310 nan 0.000 0.544 76 S N -0.485 115.214 115.700 -0.002 0.000 2.906 76 S HA 0.194 4.664 4.470 -0.000 0.000 0.195 76 S C -0.098 174.502 174.600 0.001 0.000 0.778 76 S CA -0.102 58.092 58.200 -0.009 0.000 0.980 76 S CB -0.648 62.539 63.200 -0.022 0.000 1.469 76 S HN 0.387 nan 8.310 nan 0.000 0.550 77 S N 0.971 116.678 115.700 0.012 0.000 2.549 77 S HA 0.285 4.755 4.470 -0.000 0.000 0.225 77 S C 0.257 174.868 174.600 0.018 0.000 1.039 77 S CA -0.341 57.867 58.200 0.013 0.000 0.942 77 S CB 0.370 63.579 63.200 0.014 0.000 0.881 77 S HN 0.619 nan 8.310 nan 0.000 0.503 78 E N 2.167 122.385 120.200 0.030 0.000 2.360 78 E HA 0.147 4.497 4.350 -0.000 0.000 0.269 78 E C -0.303 176.314 176.600 0.027 0.000 1.022 78 E CA 0.019 56.443 56.400 0.039 0.000 0.887 78 E CB 0.491 30.234 29.700 0.073 0.000 0.990 78 E HN -0.147 nan 8.360 nan 0.000 0.426 79 K N 4.170 124.584 120.400 0.023 0.000 2.262 79 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 79 K C -0.184 176.433 176.600 0.027 0.000 1.066 79 K CA -0.217 56.082 56.287 0.020 0.000 0.901 79 K CB 0.122 32.632 32.500 0.016 0.000 1.089 79 K HN 0.502 nan 8.250 nan 0.000 0.476 80 I N -0.459 120.125 120.570 0.023 0.000 2.982 80 I HA 0.447 4.617 4.170 -0.000 0.000 0.312 80 I C -0.524 175.607 176.117 0.024 0.000 1.041 80 I CA -1.103 60.213 61.300 0.026 0.000 1.053 80 I CB 1.703 39.709 38.000 0.010 0.000 1.248 80 I HN 0.270 nan 8.210 nan 0.000 0.471 81 Q N 1.944 121.763 119.800 0.030 0.000 2.310 81 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 81 Q C -1.416 174.598 176.000 0.023 0.000 1.025 81 Q CA -0.718 55.104 55.803 0.032 0.000 0.772 81 Q CB 2.608 31.378 28.738 0.053 0.000 1.253 81 Q HN 0.457 nan 8.270 nan 0.000 0.450 82 K N 3.484 123.892 120.400 0.013 0.000 2.266 82 K HA 0.363 4.683 4.320 -0.000 0.000 0.274 82 K C -0.866 175.740 176.600 0.011 0.000 1.090 82 K CA -0.199 56.093 56.287 0.007 0.000 0.925 82 K CB 0.557 33.057 32.500 -0.000 0.000 1.225 82 K HN 0.393 nan 8.250 nan 0.000 0.458 83 L N 3.231 124.463 121.223 0.015 0.000 2.307 83 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 83 L C 0.290 177.162 176.870 0.004 0.000 1.051 83 L CA -0.829 54.018 54.840 0.011 0.000 0.804 83 L CB 0.900 42.972 42.059 0.021 0.000 1.197 83 L HN 0.289 nan 8.230 nan 0.000 0.431 84 K N 2.873 123.270 120.400 -0.005 0.000 2.098 84 K HA 0.503 4.823 4.320 -0.000 0.000 0.261 84 K C -0.741 175.846 176.600 -0.022 0.000 0.987 84 K CA -0.864 55.418 56.287 -0.008 0.000 0.916 84 K CB 1.712 34.206 32.500 -0.010 0.000 1.039 84 K HN 0.309 nan 8.250 nan 0.000 0.455 85 I N 2.039 122.597 120.570 -0.019 0.000 2.342 85 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 85 I C 1.086 177.174 176.117 -0.048 0.000 1.010 85 I CA -0.059 61.219 61.300 -0.036 0.000 1.308 85 I CB 0.564 38.555 38.000 -0.015 0.000 1.400 85 I HN 0.779 nan 8.210 nan 0.000 0.488 86 A N 6.081 128.857 122.820 -0.073 0.000 1.956 86 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 86 A C 0.957 178.495 177.584 -0.076 0.000 1.188 86 A CA 0.736 52.732 52.037 -0.069 0.000 0.675 86 A CB 0.341 19.295 19.000 -0.077 0.000 0.845 86 A HN 0.701 nan 8.150 nan 0.000 0.455 87 K N -1.122 119.226 120.400 -0.088 0.000 2.562 87 K HA 0.537 4.856 4.320 -0.000 0.000 0.267 87 K C -2.090 174.437 176.600 -0.122 0.000 0.938 87 K CA -0.526 55.676 56.287 -0.141 0.000 0.840 87 K CB 2.254 34.645 32.500 -0.181 0.000 1.390 87 K HN -0.057 nan 8.250 nan 0.000 0.428 88 V N 3.737 123.518 119.914 -0.221 0.000 2.417 88 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 88 V C -1.080 174.873 176.094 -0.234 0.000 1.024 88 V CA -0.586 61.655 62.300 -0.099 0.000 0.861 88 V CB 1.050 32.837 31.823 -0.060 0.000 0.985 88 V HN 0.573 nan 8.190 nan 0.000 0.436 89 F N 3.817 123.822 119.950 0.091 0.000 2.359 89 F HA 0.444 4.971 4.527 -0.000 0.000 0.370 89 F C 0.450 176.291 175.800 0.070 0.000 1.077 89 F CA -0.558 57.506 58.000 0.106 0.000 1.136 89 F CB 1.099 40.211 39.000 0.186 0.000 1.387 89 F HN 0.344 nan 8.300 nan 0.000 0.468 90 K N 2.543 123.028 120.400 0.142 0.000 2.270 90 K HA 0.096 4.416 4.320 -0.000 0.000 0.276 90 K C 0.359 177.031 176.600 0.120 0.000 1.023 90 K CA -0.509 55.828 56.287 0.083 0.000 0.955 90 K CB 0.583 33.106 32.500 0.038 0.000 0.975 90 K HN 0.483 nan 8.250 nan 0.000 0.471 91 N N 2.503 121.261 118.700 0.097 0.000 2.434 91 N HA -0.083 4.657 4.740 -0.000 0.000 0.268 91 N C 0.699 176.299 175.510 0.150 0.000 1.256 91 N CA 0.275 53.398 53.050 0.121 0.000 0.914 91 N CB 0.831 39.384 38.487 0.110 0.000 1.088 91 N HN 0.730 nan 8.380 nan 0.000 0.478 92 S N 3.946 119.721 115.700 0.126 0.000 2.402 92 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 92 S C 1.211 175.877 174.600 0.111 0.000 1.030 92 S CA 0.944 59.211 58.200 0.112 0.000 1.003 92 S CB 0.046 63.298 63.200 0.087 0.000 0.813 92 S HN 0.516 nan 8.310 nan 0.000 0.477 93 K N 0.752 121.220 120.400 0.112 0.000 2.520 93 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 93 K C -0.466 176.208 176.600 0.124 0.000 1.035 93 K CA -0.297 56.045 56.287 0.093 0.000 1.188 93 K CB -0.290 32.251 32.500 0.069 0.000 0.894 93 K HN 0.622 nan 8.250 nan 0.000 0.497 94 Y N 1.776 122.100 120.300 0.039 0.000 2.402 94 Y HA 0.116 4.666 4.550 -0.000 0.000 0.333 94 Y C -0.304 175.617 175.900 0.036 0.000 1.076 94 Y CA -1.067 57.058 58.100 0.042 0.000 1.299 94 Y CB 0.254 38.745 38.460 0.052 0.000 1.197 94 Y HN -0.047 nan 8.280 nan 0.000 0.517 95 N N 3.233 121.595 118.700 -0.564 0.000 2.446 95 N HA 0.215 4.954 4.740 -0.000 0.000 0.265 95 N C -0.046 175.002 175.510 -0.769 0.000 0.975 95 N CA -0.211 52.529 53.050 -0.516 0.000 0.928 95 N CB 1.510 39.862 38.487 -0.224 0.000 1.160 95 N HN 0.623 nan 8.380 nan 0.000 0.495 96 S N 2.841 118.146 115.700 -0.658 0.000 2.423 96 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 96 S C 1.695 176.183 174.600 -0.187 0.000 1.014 96 S CA 0.258 58.221 58.200 -0.394 0.000 0.965 96 S CB -0.204 62.900 63.200 -0.161 0.000 0.785 96 S HN 0.641 nan 8.310 nan 0.000 0.495 97 L N 1.596 122.719 121.223 -0.166 0.000 2.017 97 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 97 L C 2.540 179.361 176.870 -0.081 0.000 1.073 97 L CA 1.788 56.570 54.840 -0.096 0.000 0.745 97 L CB -0.478 41.532 42.059 -0.082 0.000 0.894 97 L HN 0.492 nan 8.230 nan 0.000 0.432 98 T N -3.949 110.547 114.554 -0.097 0.000 3.014 98 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 98 T C 1.085 175.766 174.700 -0.031 0.000 1.060 98 T CA 0.308 62.374 62.100 -0.056 0.000 1.040 98 T CB 0.067 68.909 68.868 -0.044 0.000 0.971 98 T HN 0.347 nan 8.240 nan 0.000 0.497 99 I N 0.484 121.023 120.570 -0.052 0.000 5.880 99 I HA -0.207 3.963 4.170 -0.000 0.000 0.126 99 I C -0.116 176.093 176.117 0.154 0.000 1.818 99 I CA -0.082 61.276 61.300 0.096 0.000 2.039 99 I CB -2.479 35.574 38.000 0.088 0.000 3.404 99 I HN 0.278 nan 8.210 nan 0.000 0.170 100 N N 2.472 121.217 118.700 0.075 0.000 2.498 100 N HA 0.358 5.098 4.740 -0.000 0.000 0.287 100 N C 0.554 176.179 175.510 0.192 0.000 1.097 100 N CA 0.060 53.169 53.050 0.099 0.000 0.973 100 N CB 0.568 39.076 38.487 0.035 0.000 1.153 100 N HN 0.249 nan 8.380 nan 0.000 0.472 101 N N 0.862 119.666 118.700 0.173 0.000 2.758 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 101 N C -1.354 174.308 175.510 0.253 0.000 1.076 101 N CA 0.457 53.617 53.050 0.183 0.000 0.696 101 N CB -1.092 37.497 38.487 0.171 0.000 0.979 101 N HN 0.649 nan 8.380 nan 0.000 0.550 102 D N 1.360 121.895 120.400 0.225 0.000 2.508 102 D HA 0.465 5.105 4.640 -0.000 0.000 0.224 102 D C 0.013 176.310 176.300 -0.004 0.000 1.171 102 D CA 0.134 54.202 54.000 0.113 0.000 1.006 102 D CB -0.079 40.852 40.800 0.219 0.000 1.073 102 D HN 0.460 nan 8.370 nan 0.000 0.513 103 I N 1.284 121.819 120.570 -0.058 0.000 2.787 103 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 103 I C -1.492 174.604 176.117 -0.035 0.000 1.365 103 I CA -0.255 61.025 61.300 -0.035 0.000 1.029 103 I CB 2.148 40.155 38.000 0.011 0.000 1.313 103 I HN 0.001 nan 8.210 nan 0.000 0.431 104 T N 7.119 121.668 114.554 -0.008 0.000 2.952 104 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 104 T C -1.012 173.762 174.700 0.123 0.000 1.064 104 T CA -0.428 61.702 62.100 0.050 0.000 1.008 104 T CB 1.761 70.630 68.868 0.001 0.000 1.078 104 T HN 0.360 nan 8.240 nan 0.000 0.459 105 L N 3.467 124.832 121.223 0.236 0.000 2.309 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.282 105 L C -0.706 176.412 176.870 0.414 0.000 1.036 105 L CA -0.862 54.184 54.840 0.343 0.000 0.806 105 L CB 1.127 43.415 42.059 0.382 0.000 1.220 105 L HN 0.383 nan 8.230 nan 0.000 0.429 106 L N 3.764 125.178 121.223 0.318 0.000 2.305 106 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 106 L C -0.325 176.513 176.870 -0.054 0.000 1.013 106 L CA -0.742 54.193 54.840 0.157 0.000 0.819 106 L CB 1.634 43.744 42.059 0.086 0.000 1.227 106 L HN 0.401 nan 8.230 nan 0.000 0.417 107 K N 4.972 125.230 120.400 -0.236 0.000 2.299 107 K HA 0.429 4.749 4.320 -0.000 0.000 0.268 107 K C -0.729 175.643 176.600 -0.379 0.000 1.075 107 K CA -0.214 55.632 56.287 -0.736 0.000 0.936 107 K CB 0.280 32.387 32.500 -0.654 0.000 1.228 107 K HN 0.458 nan 8.250 nan 0.000 0.454 108 L N 3.228 124.245 121.223 -0.344 0.000 2.456 108 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 108 L C 1.369 178.146 176.870 -0.156 0.000 1.189 108 L CA 0.001 54.736 54.840 -0.176 0.000 0.846 108 L CB 0.963 42.955 42.059 -0.111 0.000 1.111 108 L HN 0.884 nan 8.230 nan 0.000 0.475 109 S N -0.527 115.117 115.700 -0.094 0.000 2.478 109 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 109 S C 0.665 175.233 174.600 -0.053 0.000 1.008 109 S CA 0.173 58.331 58.200 -0.071 0.000 0.928 109 S CB -0.135 63.036 63.200 -0.048 0.000 0.781 109 S HN 0.754 nan 8.310 nan 0.000 0.518 110 T N 1.021 115.547 114.554 -0.047 0.000 2.840 110 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 110 T C -0.295 174.386 174.700 -0.031 0.000 0.991 110 T CA -0.557 61.525 62.100 -0.031 0.000 0.964 110 T CB 1.525 70.383 68.868 -0.016 0.000 0.954 110 T HN 0.394 nan 8.240 nan 0.000 0.438 111 A N 2.702 125.501 122.820 -0.035 0.000 2.445 111 A HA 0.695 5.015 4.320 -0.000 0.000 0.242 111 A C 0.824 178.402 177.584 -0.010 0.000 1.075 111 A CA -0.470 51.544 52.037 -0.039 0.000 0.777 111 A CB -0.296 18.666 19.000 -0.064 0.000 1.013 111 A HN 1.352 nan 8.150 nan 0.000 0.493 112 A N 1.862 124.692 122.820 0.018 0.000 2.354 112 A HA 0.554 4.874 4.320 -0.000 0.000 0.269 112 A C 0.507 178.133 177.584 0.069 0.000 1.109 112 A CA -0.180 51.921 52.037 0.106 0.000 0.800 112 A CB 0.147 19.310 19.000 0.272 0.000 1.045 112 A HN 0.854 nan 8.150 nan 0.000 0.489 113 S N 1.860 117.644 115.700 0.140 0.000 2.422 113 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 113 S C -0.520 174.286 174.600 0.344 0.000 1.118 113 S CA -0.289 57.992 58.200 0.135 0.000 1.083 113 S CB -0.140 63.113 63.200 0.087 0.000 0.971 113 S HN 0.416 nan 8.310 nan 0.000 0.478 114 F N 2.877 122.854 119.950 0.045 0.000 2.418 114 F HA 0.530 5.057 4.527 -0.000 0.000 0.341 114 F C 1.377 177.200 175.800 0.038 0.000 1.120 114 F CA -0.868 57.163 58.000 0.051 0.000 1.232 114 F CB 0.668 39.705 39.000 0.061 0.000 1.175 114 F HN 0.670 nan 8.300 nan 0.000 0.569 115 S N 1.166 116.964 115.700 0.163 0.000 2.930 115 S HA 0.202 4.671 4.470 -0.000 0.000 0.306 115 S C 0.234 174.843 174.600 0.015 0.000 1.238 115 S CA -0.740 57.508 58.200 0.080 0.000 1.000 115 S CB 1.398 64.634 63.200 0.061 0.000 1.342 115 S HN 0.469 nan 8.310 nan 0.000 0.575 116 Q N 0.649 120.445 119.800 -0.007 0.000 2.297 116 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 116 Q C 1.420 177.375 176.000 -0.076 0.000 0.962 116 Q CA 1.820 57.598 55.803 -0.042 0.000 0.879 116 Q CB -0.909 27.801 28.738 -0.047 0.000 0.947 116 Q HN 0.897 nan 8.270 nan 0.000 0.462 117 T N -2.327 112.190 114.554 -0.061 0.000 3.022 117 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 117 T C 0.597 175.255 174.700 -0.070 0.000 1.060 117 T CA -0.227 61.830 62.100 -0.072 0.000 1.013 117 T CB 0.480 69.325 68.868 -0.040 0.000 0.982 117 T HN 0.003 nan 8.240 nan 0.000 0.508 118 V N 2.651 122.523 119.914 -0.071 0.000 2.447 118 V HA 0.730 4.849 4.120 -0.000 0.000 0.292 118 V C -0.591 175.280 176.094 -0.372 0.000 1.021 118 V CA -0.473 61.760 62.300 -0.111 0.000 0.850 118 V CB 1.305 33.146 31.823 0.030 0.000 1.005 118 V HN 0.713 nan 8.190 nan 0.000 0.426 119 S N 3.562 118.945 115.700 -0.529 0.000 2.636 119 S HA 0.914 5.383 4.470 -0.000 0.000 0.268 119 S C -0.516 173.787 174.600 -0.494 0.000 1.159 119 S CA -0.300 57.321 58.200 -0.965 0.000 0.815 119 S CB 1.773 64.744 63.200 -0.382 0.000 1.130 119 S HN 1.329 nan 8.310 nan 0.000 0.471 120 A N 0.308 122.912 122.820 -0.359 0.000 2.286 120 A HA 0.790 5.110 4.320 -0.000 0.000 0.286 120 A C 0.042 177.648 177.584 0.036 0.000 1.097 120 A CA -0.626 51.434 52.037 0.039 0.000 0.821 120 A CB 0.793 19.913 19.000 0.200 0.000 1.076 120 A HN 1.501 nan 8.150 nan 0.000 0.490 121 V N 0.874 120.691 119.914 -0.162 0.000 2.834 121 V HA 0.450 4.569 4.120 -0.000 0.000 0.313 121 V C 0.102 175.988 176.094 -0.347 0.000 1.060 121 V CA -0.683 61.211 62.300 -0.677 0.000 0.989 121 V CB 1.235 32.320 31.823 -1.231 0.000 1.041 121 V HN 1.059 nan 8.190 nan 0.000 0.459 122 C N 5.356 124.449 119.300 -0.346 0.000 2.443 122 C HA 0.587 5.047 4.460 -0.000 0.000 0.369 122 C C 0.081 174.974 174.990 -0.161 0.000 1.241 122 C CA -0.729 58.182 59.018 -0.178 0.000 2.413 122 C CB 0.219 27.886 27.740 -0.122 0.000 2.451 122 C HN 0.753 nan 8.230 nan 0.000 0.595 123 L N 3.365 124.534 121.223 -0.090 0.000 2.346 123 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 123 L C -1.513 175.350 176.870 -0.012 0.000 1.007 123 L CA -1.060 53.740 54.840 -0.067 0.000 0.818 123 L CB 1.452 43.475 42.059 -0.059 0.000 1.284 123 L HN 0.626 nan 8.230 nan 0.000 0.424 124 P HA 0.224 nan 4.420 nan 0.000 0.286 124 P C -0.891 176.447 177.300 0.062 0.000 1.293 124 P CA -0.460 62.716 63.100 0.126 0.000 0.770 124 P CB 1.000 32.873 31.700 0.289 0.000 1.206 125 S N -2.109 113.624 115.700 0.055 0.000 2.638 125 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 125 S C 1.161 175.773 174.600 0.021 0.000 1.111 125 S CA -0.197 58.012 58.200 0.015 0.000 1.027 125 S CB 1.284 64.481 63.200 -0.005 0.000 1.064 125 S HN 0.577 nan 8.310 nan 0.000 0.525 126 A N 1.643 124.467 122.820 0.007 0.000 2.139 126 A HA -0.045 4.275 4.320 -0.000 0.000 0.221 126 A C 2.164 179.749 177.584 0.002 0.000 1.159 126 A CA 1.931 53.974 52.037 0.010 0.000 0.662 126 A CB -1.268 17.732 19.000 -0.000 0.000 0.796 126 A HN 1.386 nan 8.150 nan 0.000 0.463 127 S N -0.862 114.828 115.700 -0.017 0.000 2.503 127 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 127 S C 0.105 174.656 174.600 -0.082 0.000 1.003 127 S CA -0.189 57.987 58.200 -0.039 0.000 0.910 127 S CB -0.197 62.978 63.200 -0.041 0.000 0.790 127 S HN 0.379 nan 8.310 nan 0.000 0.514 128 D N 2.773 123.112 120.400 -0.101 0.000 2.488 128 D HA 0.315 4.954 4.640 -0.000 0.000 0.238 128 D C -0.617 175.457 176.300 -0.377 0.000 1.138 128 D CA 0.803 54.640 54.000 -0.271 0.000 0.873 128 D CB 0.740 41.386 40.800 -0.256 0.000 1.183 128 D HN 0.499 nan 8.370 nan 0.000 0.458 129 D N 0.543 120.609 120.400 -0.558 0.000 2.649 129 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 129 D C -1.388 174.533 176.300 -0.632 0.000 1.112 129 D CA -0.620 53.137 54.000 -0.405 0.000 0.850 129 D CB 0.664 41.352 40.800 -0.187 0.000 1.399 129 D HN 0.064 nan 8.370 nan 0.000 0.503 130 F N 2.546 122.493 119.950 -0.005 0.000 2.382 130 F HA 0.570 5.097 4.527 -0.000 0.000 0.361 130 F C 0.798 176.598 175.800 -0.001 0.000 1.109 130 F CA -0.980 57.018 58.000 -0.003 0.000 1.031 130 F CB 1.441 40.438 39.000 -0.005 0.000 1.234 130 F HN 0.379 nan 8.300 nan 0.000 0.445 131 A N 2.141 125.021 122.820 0.100 0.000 2.448 131 A HA 0.613 4.933 4.320 -0.000 0.000 0.239 131 A C 0.478 178.106 177.584 0.074 0.000 1.080 131 A CA -0.059 52.016 52.037 0.064 0.000 0.779 131 A CB 0.011 19.030 19.000 0.032 0.000 1.026 131 A HN 0.913 nan 8.150 nan 0.000 0.499 132 A N -0.186 122.664 122.820 0.050 0.000 2.425 132 A HA 0.513 4.833 4.320 -0.000 0.000 0.242 132 A C 1.634 179.241 177.584 0.038 0.000 1.077 132 A CA 0.663 52.725 52.037 0.042 0.000 0.781 132 A CB -0.582 18.436 19.000 0.030 0.000 1.020 132 A HN 2.758 nan 8.150 nan 0.000 0.494 133 G N 0.587 109.407 108.800 0.033 0.000 2.205 133 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 133 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 133 G C 0.497 175.418 174.900 0.035 0.000 0.980 133 G CA 0.681 45.798 45.100 0.029 0.000 0.632 133 G HN 1.237 nan 8.290 nan 0.000 0.533 134 T N 2.299 116.882 114.554 0.047 0.000 2.834 134 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 134 T C 0.596 175.322 174.700 0.043 0.000 0.966 134 T CA 0.811 62.945 62.100 0.057 0.000 1.141 134 T CB 1.124 70.047 68.868 0.092 0.000 0.905 134 T HN 0.217 nan 8.240 nan 0.000 0.535 135 T N 4.268 118.847 114.554 0.041 0.000 2.737 135 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 135 T C 0.295 175.014 174.700 0.033 0.000 0.922 135 T CA -0.477 61.642 62.100 0.033 0.000 1.079 135 T CB -0.214 68.675 68.868 0.036 0.000 0.892 135 T HN 0.684 nan 8.240 nan 0.000 0.514 136 C N 2.962 122.269 119.300 0.012 0.000 2.803 136 C HA 0.867 5.327 4.460 -0.000 0.000 0.389 136 C C 0.058 175.036 174.990 -0.020 0.000 1.433 136 C CA -0.695 58.319 59.018 -0.006 0.000 1.714 136 C CB 1.615 29.328 27.740 -0.045 0.000 2.106 136 C HN 0.596 nan 8.230 nan 0.000 0.480 137 V N 0.324 120.205 119.914 -0.056 0.000 2.823 137 V HA 0.727 4.846 4.120 -0.000 0.000 0.312 137 V C -0.247 175.720 176.094 -0.212 0.000 1.072 137 V CA -0.184 62.038 62.300 -0.130 0.000 0.937 137 V CB 1.974 33.696 31.823 -0.168 0.000 1.013 137 V HN 0.950 nan 8.190 nan 0.000 0.430 138 T N 2.322 116.732 114.554 -0.239 0.000 2.876 138 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 138 T C -0.478 174.018 174.700 -0.340 0.000 1.014 138 T CA -0.077 61.882 62.100 -0.236 0.000 0.986 138 T CB 1.460 70.248 68.868 -0.135 0.000 1.021 138 T HN 1.087 nan 8.240 nan 0.000 0.458 139 T N 0.655 114.988 114.554 -0.369 0.000 2.901 139 T HA 0.949 5.299 4.350 -0.000 0.000 0.293 139 T C 0.049 174.562 174.700 -0.313 0.000 1.084 139 T CA -0.274 61.555 62.100 -0.451 0.000 1.008 139 T CB 1.707 70.120 68.868 -0.757 0.000 1.170 139 T HN 1.213 nan 8.240 nan 0.000 0.509 140 G N -0.565 108.000 108.800 -0.392 0.000 2.320 140 G HA2 0.331 4.291 3.960 -0.000 0.000 0.297 140 G HA3 0.331 4.291 3.960 -0.000 0.000 0.297 140 G C -1.424 173.269 174.900 -0.346 0.000 1.344 140 G CA -0.823 44.108 45.100 -0.281 0.000 0.851 140 G HN 0.694 nan 8.290 nan 0.000 0.567 141 W N 1.339 122.582 121.300 -0.095 0.000 2.862 141 W HA 0.426 5.086 4.660 -0.000 0.000 0.426 141 W C 1.012 177.498 176.519 -0.055 0.000 0.950 141 W CA -0.162 57.078 57.345 -0.173 0.000 2.150 141 W CB 0.980 30.167 29.460 -0.455 0.000 1.161 141 W HN 0.829 nan 8.180 nan 0.000 0.696 142 G N 0.717 109.625 108.800 0.180 0.000 2.651 142 G HA2 0.347 4.307 3.960 -0.000 0.000 0.260 142 G HA3 0.347 4.307 3.960 -0.000 0.000 0.260 142 G C 0.018 174.981 174.900 0.105 0.000 1.216 142 G CA -0.701 44.495 45.100 0.159 0.000 0.913 142 G HN -0.015 nan 8.290 nan 0.000 0.535 143 L N -0.093 121.192 121.223 0.103 0.000 2.543 143 L HA 0.012 4.352 4.340 -0.000 0.000 0.285 143 L C 2.028 178.941 176.870 0.071 0.000 1.236 143 L CA 0.508 55.404 54.840 0.093 0.000 0.871 143 L CB 0.626 42.752 42.059 0.111 0.000 1.121 143 L HN 0.803 nan 8.230 nan 0.000 0.501 144 T N -0.286 114.305 114.554 0.062 0.000 3.060 144 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 144 T C 0.558 175.288 174.700 0.051 0.000 1.079 144 T CA -0.167 61.958 62.100 0.042 0.000 1.013 144 T CB 0.231 69.115 68.868 0.027 0.000 0.975 144 T HN 0.641 nan 8.240 nan 0.000 0.518 145 R N -0.818 119.729 120.500 0.078 0.000 2.687 145 R HA 0.459 4.798 4.340 -0.000 0.000 0.265 145 R C -2.359 174.035 176.300 0.157 0.000 1.048 145 R CA -0.720 55.431 56.100 0.085 0.000 0.884 145 R CB 1.453 31.780 30.300 0.044 0.000 1.258 145 R HN 0.182 nan 8.270 nan 0.000 0.469 146 Y N 0.000 120.311 120.300 0.018 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758