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 2wrr_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.439 32.600 -0.269 0.000 1.302 2 I N 2.066 122.706 120.570 0.116 0.000 2.886 2 I HA 0.473 4.643 4.170 0.000 0.000 0.299 2 I C 0.403 176.626 176.117 0.177 0.000 1.044 2 I CA 0.514 61.885 61.300 0.117 0.000 1.310 2 I CB 1.378 39.420 38.000 0.071 0.000 1.441 2 I HN 0.637 nan 8.210 nan 0.000 0.578 3 Q N 3.117 122.994 119.800 0.129 0.000 2.756 3 Q HA 0.443 4.783 4.340 0.000 0.000 0.295 3 Q C -2.926 173.113 176.000 0.064 0.000 0.903 3 Q CA -1.708 54.156 55.803 0.102 0.000 0.768 3 Q CB 0.869 29.698 28.738 0.150 0.000 1.472 3 Q HN 0.139 nan 8.270 nan 0.000 0.416 4 P HA -0.058 nan 4.420 nan 0.000 0.253 4 P C -0.660 176.671 177.300 0.052 0.000 1.170 4 P CA 1.315 64.433 63.100 0.031 0.000 0.806 4 P CB 0.150 31.855 31.700 0.008 0.000 0.775 5 Q N -0.043 119.802 119.800 0.075 0.000 2.434 5 Q HA -0.090 4.250 4.340 0.000 0.000 0.177 5 Q C -0.575 175.518 176.000 0.155 0.000 0.601 5 Q CA 0.722 56.590 55.803 0.109 0.000 1.366 5 Q CB -1.941 26.838 28.738 0.068 0.000 0.926 5 Q HN 0.380 nan 8.270 nan 0.000 1.079 6 T N 1.474 116.114 114.554 0.145 0.000 2.743 6 T HA 0.443 4.793 4.350 0.000 0.000 0.293 6 T C -0.532 174.310 174.700 0.238 0.000 0.945 6 T CA -0.179 62.017 62.100 0.161 0.000 1.030 6 T CB 0.244 69.175 68.868 0.105 0.000 0.912 6 T HN 0.056 nan 8.240 nan 0.000 0.483 7 Y N 4.761 125.063 120.300 0.004 0.000 2.335 7 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 7 Y C 0.260 176.157 175.900 -0.006 0.000 1.094 7 Y CA -1.541 56.558 58.100 -0.002 0.000 1.253 7 Y CB 0.587 39.048 38.460 0.000 0.000 1.203 7 Y HN 0.324 nan 8.280 nan 0.000 0.508 8 L N 2.108 123.352 121.223 0.035 0.000 2.482 8 L HA 0.525 4.865 4.340 0.000 0.000 0.269 8 L C -0.370 176.481 176.870 -0.033 0.000 0.967 8 L CA -1.331 53.515 54.840 0.010 0.000 0.851 8 L CB 0.906 42.959 42.059 -0.009 0.000 1.242 8 L HN 0.467 nan 8.230 nan 0.000 0.404 9 E N 2.018 122.212 120.200 -0.010 0.000 2.570 9 E HA 0.119 4.469 4.350 0.000 0.000 0.274 9 E C -0.324 176.235 176.600 -0.068 0.000 1.073 9 E CA 0.554 56.939 56.400 -0.024 0.000 1.005 9 E CB 0.847 30.546 29.700 -0.001 0.000 1.008 9 E HN 0.667 nan 8.360 nan 0.000 0.460 10 V N 1.684 121.547 119.914 -0.085 0.000 2.483 10 V HA 0.710 4.830 4.120 0.000 0.000 0.295 10 V C 0.539 176.507 176.094 -0.209 0.000 1.035 10 V CA 0.294 62.511 62.300 -0.140 0.000 0.896 10 V CB 1.403 33.144 31.823 -0.136 0.000 0.986 10 V HN 0.784 nan 8.190 nan 0.000 0.447 11 A N 3.615 126.268 122.820 -0.278 0.000 2.081 11 A HA 0.245 4.565 4.320 0.000 0.000 0.214 11 A C 0.708 177.812 177.584 -0.799 0.000 1.158 11 A CA 0.814 52.595 52.037 -0.426 0.000 0.724 11 A CB -0.528 18.298 19.000 -0.290 0.000 0.826 11 A HN 1.083 nan 8.150 nan 0.000 0.463 12 D N -0.662 119.397 120.400 -0.569 0.000 2.217 12 D HA 0.227 4.867 4.640 0.000 0.000 0.248 12 D C -0.101 175.947 176.300 -0.419 0.000 1.008 12 D CA -0.733 52.941 54.000 -0.543 0.000 0.914 12 D CB 0.250 40.887 40.800 -0.271 0.000 1.182 12 D HN 0.134 nan 8.370 nan 0.000 0.451 13 N N 0.117 118.685 118.700 -0.219 0.000 2.585 13 N HA -0.072 4.668 4.740 0.000 0.000 0.213 13 N C 0.289 175.804 175.510 0.007 0.000 1.385 13 N CA -0.109 52.983 53.050 0.070 0.000 0.871 13 N CB -0.560 38.070 38.487 0.238 0.000 1.154 13 N HN 0.367 nan 8.380 nan 0.000 0.474 14 T N -1.232 113.286 114.554 -0.060 0.000 3.098 14 T HA 0.109 4.459 4.350 0.000 0.000 0.266 14 T C 1.534 176.219 174.700 -0.025 0.000 1.145 14 T CA 1.022 63.094 62.100 -0.047 0.000 1.092 14 T CB -0.381 68.442 68.868 -0.075 0.000 0.908 14 T HN 0.683 nan 8.240 nan 0.000 0.526 15 G N 1.090 109.886 108.800 -0.006 0.000 2.399 15 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 15 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 15 G C 0.464 175.359 174.900 -0.008 0.000 1.096 15 G CA -0.138 44.965 45.100 0.006 0.000 0.650 15 G HN 0.909 nan 8.290 nan 0.000 0.512 16 A N 0.281 123.081 122.820 -0.034 0.000 2.555 16 A HA 0.561 4.881 4.320 0.000 0.000 0.233 16 A C 1.097 178.657 177.584 -0.040 0.000 1.060 16 A CA 1.155 53.163 52.037 -0.048 0.000 0.759 16 A CB 0.171 19.127 19.000 -0.073 0.000 0.995 16 A HN 0.508 nan 8.150 nan 0.000 0.506 17 R N 0.754 121.232 120.500 -0.038 0.000 2.661 17 R HA 0.327 4.667 4.340 0.000 0.000 0.429 17 R C -1.050 175.231 176.300 -0.032 0.000 1.044 17 R CA 0.025 56.114 56.100 -0.019 0.000 1.065 17 R CB -0.094 30.212 30.300 0.011 0.000 1.377 17 R HN 0.898 nan 8.270 nan 0.000 0.600 18 K N 0.412 120.767 120.400 -0.074 0.000 3.778 18 K HA 0.131 4.451 4.320 0.000 0.000 0.491 18 K C -1.356 175.113 176.600 -0.218 0.000 1.236 18 K CA -0.234 55.984 56.287 -0.115 0.000 0.985 18 K CB 0.617 33.075 32.500 -0.070 0.000 1.146 18 K HN 0.170 nan 8.250 nan 0.000 0.452 19 I N -0.968 119.429 120.570 -0.288 0.000 3.102 19 I HA 0.647 4.817 4.170 0.000 0.000 0.310 19 I C -1.268 174.590 176.117 -0.431 0.000 1.246 19 I CA -1.202 59.893 61.300 -0.341 0.000 0.979 19 I CB 2.481 40.364 38.000 -0.193 0.000 1.267 19 I HN 0.581 nan 8.210 nan 0.000 0.451 20 M N 3.027 122.412 119.600 -0.358 0.000 2.393 20 M HA 0.459 4.939 4.480 0.000 0.000 0.316 20 M C -1.078 175.188 176.300 -0.056 0.000 1.087 20 M CA -0.454 54.742 55.300 -0.174 0.000 0.937 20 M CB 1.943 34.494 32.600 -0.082 0.000 1.668 20 M HN 0.962 nan 8.290 nan 0.000 0.438 21 C N 5.032 124.335 119.300 0.005 0.000 2.604 21 C HA 0.322 4.782 4.460 0.000 0.000 0.396 21 C C 1.458 176.454 174.990 0.010 0.000 1.282 21 C CA -0.565 58.454 59.018 0.001 0.000 2.292 21 C CB -0.124 27.626 27.740 0.017 0.000 2.633 21 C HN 0.893 nan 8.230 nan 0.000 0.620 22 I N 2.159 122.728 120.570 -0.003 0.000 3.132 22 I HA 0.281 4.451 4.170 0.000 0.000 0.255 22 I C 0.843 176.959 176.117 -0.002 0.000 1.118 22 I CA 0.773 62.072 61.300 -0.000 0.000 1.463 22 I CB -1.174 36.821 38.000 -0.009 0.000 1.356 22 I HN 0.708 nan 8.210 nan 0.000 0.463 23 R N 1.097 121.592 120.500 -0.008 0.000 2.764 23 R HA 0.598 4.938 4.340 0.000 0.000 0.270 23 R C -1.590 174.704 176.300 -0.010 0.000 1.014 23 R CA -0.522 55.572 56.100 -0.011 0.000 0.904 23 R CB 2.137 32.429 30.300 -0.013 0.000 1.236 23 R HN -0.073 nan 8.270 nan 0.000 0.466 24 V N 1.385 121.292 119.914 -0.012 0.000 2.435 24 V HA 0.511 4.631 4.120 0.000 0.000 0.290 24 V C -0.204 175.889 176.094 -0.003 0.000 1.030 24 V CA -0.858 61.439 62.300 -0.005 0.000 0.881 24 V CB 1.328 33.150 31.823 -0.003 0.000 0.983 24 V HN 0.616 nan 8.190 nan 0.000 0.445 25 L N 5.012 126.238 121.223 0.005 0.000 2.334 25 L HA 0.533 4.873 4.340 0.000 0.000 0.286 25 L C 0.407 177.289 176.870 0.020 0.000 1.108 25 L CA 0.264 55.110 54.840 0.010 0.000 0.875 25 L CB -0.162 41.904 42.059 0.012 0.000 1.246 25 L HN 0.925 nan 8.230 nan 0.000 0.439 26 K N 1.106 121.514 120.400 0.013 0.000 1.780 26 K HA 0.290 4.610 4.320 0.000 0.000 0.308 26 K C 0.405 177.009 176.600 0.006 0.000 1.044 26 K CA -0.309 55.987 56.287 0.016 0.000 0.495 26 K CB -0.266 32.245 32.500 0.020 0.000 3.370 26 K HN 0.438 nan 8.250 nan 0.000 1.190 27 G N 0.511 109.312 108.800 0.002 0.000 2.651 27 G HA2 0.148 4.108 3.960 0.000 0.000 0.260 27 G HA3 0.148 4.108 3.960 0.000 0.000 0.260 27 G C 0.633 175.527 174.900 -0.009 0.000 1.216 27 G CA 0.401 45.499 45.100 -0.003 0.000 0.913 27 G HN 0.446 nan 8.290 nan 0.000 0.535 28 S N -1.520 114.174 115.700 -0.010 0.000 2.603 28 S HA -0.040 4.430 4.470 0.000 0.000 0.229 28 S C 0.970 175.557 174.600 -0.021 0.000 0.972 28 S CA 0.868 59.060 58.200 -0.013 0.000 0.935 28 S CB -0.342 62.852 63.200 -0.010 0.000 0.769 28 S HN 0.848 nan 8.310 nan 0.000 0.536 29 N N -0.316 118.368 118.700 -0.027 0.000 2.297 29 N HA 0.285 5.025 4.740 0.000 0.000 0.244 29 N C -0.264 175.209 175.510 -0.062 0.000 1.412 29 N CA 0.027 53.051 53.050 -0.042 0.000 0.837 29 N CB -0.278 38.187 38.487 -0.037 0.000 1.336 29 N HN 0.320 nan 8.380 nan 0.000 0.508 30 A N 1.069 123.858 122.820 -0.052 0.000 2.584 30 A HA 0.095 4.415 4.320 0.000 0.000 0.239 30 A C 1.131 178.630 177.584 -0.142 0.000 1.043 30 A CA 0.202 52.202 52.037 -0.063 0.000 0.756 30 A CB 0.375 19.358 19.000 -0.028 0.000 0.963 30 A HN 0.404 nan 8.150 nan 0.000 0.511 31 K N 1.265 121.527 120.400 -0.231 0.000 1.975 31 K HA -0.000 4.320 4.320 0.000 0.000 0.210 31 K C -0.120 176.070 176.600 -0.683 0.000 1.041 31 K CA 1.501 57.436 56.287 -0.588 0.000 0.942 31 K CB -0.202 31.764 32.500 -0.889 0.000 0.729 31 K HN 0.801 nan 8.250 nan 0.000 0.439 32 Y N -1.071 119.237 120.300 0.013 0.000 2.805 32 Y HA 0.647 5.197 4.550 0.000 0.000 0.321 32 Y C -0.609 175.300 175.900 0.015 0.000 1.203 32 Y CA -1.621 56.488 58.100 0.015 0.000 1.165 32 Y CB 1.189 39.658 38.460 0.016 0.000 1.371 32 Y HN -0.003 nan 8.280 nan 0.000 0.564 33 A N 0.268 123.209 122.820 0.201 0.000 2.437 33 A HA 0.618 4.939 4.320 0.000 0.000 0.293 33 A C -0.935 176.705 177.584 0.094 0.000 1.038 33 A CA -0.510 51.596 52.037 0.114 0.000 0.708 33 A CB 1.490 20.532 19.000 0.069 0.000 1.251 33 A HN 0.633 nan 8.150 nan 0.000 0.409 34 T N 0.673 115.273 114.554 0.078 0.000 2.940 34 T HA 0.535 4.885 4.350 0.000 0.000 0.288 34 T C 0.004 174.734 174.700 0.050 0.000 1.045 34 T CA -0.287 61.847 62.100 0.058 0.000 1.018 34 T CB 0.994 69.896 68.868 0.056 0.000 1.151 34 T HN 1.130 nan 8.240 nan 0.000 0.529 35 V N 2.649 122.585 119.914 0.037 0.000 2.971 35 V HA 0.159 4.279 4.120 0.000 0.000 0.289 35 V C 1.779 177.911 176.094 0.064 0.000 1.298 35 V CA 1.862 64.178 62.300 0.027 0.000 1.374 35 V CB -0.463 31.377 31.823 0.029 0.000 0.823 35 V HN 1.355 nan 8.190 nan 0.000 0.473 36 G N 3.207 112.057 108.800 0.084 0.000 2.195 36 G HA2 -0.161 3.799 3.960 0.000 0.000 0.224 36 G HA3 -0.161 3.799 3.960 0.000 0.000 0.224 36 G C -0.138 174.898 174.900 0.227 0.000 0.990 36 G CA 0.057 45.275 45.100 0.197 0.000 0.639 36 G HN 0.686 nan 8.290 nan 0.000 0.514 37 D N 0.174 120.641 120.400 0.112 0.000 2.229 37 D HA 0.569 5.209 4.640 0.000 0.000 0.249 37 D C 0.411 176.730 176.300 0.031 0.000 1.027 37 D CA -0.216 53.840 54.000 0.094 0.000 0.923 37 D CB 2.199 43.039 40.800 0.066 0.000 1.174 37 D HN 0.134 nan 8.370 nan 0.000 0.443 38 V N 2.103 122.039 119.914 0.037 0.000 2.481 38 V HA 0.478 4.598 4.120 0.000 0.000 0.286 38 V C 0.447 176.529 176.094 -0.020 0.000 1.042 38 V CA -0.676 61.610 62.300 -0.023 0.000 0.928 38 V CB 1.099 32.930 31.823 0.012 0.000 0.986 38 V HN 0.384 nan 8.190 nan 0.000 0.462 39 I N 1.633 122.176 120.570 -0.046 0.000 2.730 39 I HA 0.773 4.943 4.170 0.000 0.000 0.298 39 I C -0.790 175.302 176.117 -0.041 0.000 1.089 39 I CA -1.096 60.185 61.300 -0.033 0.000 1.041 39 I CB 2.294 40.277 38.000 -0.029 0.000 1.235 39 I HN 0.239 nan 8.210 nan 0.000 0.423 40 V N 4.069 123.965 119.914 -0.030 0.000 2.407 40 V HA 0.827 4.947 4.120 0.000 0.000 0.278 40 V C 0.511 176.583 176.094 -0.036 0.000 1.037 40 V CA -0.039 62.242 62.300 -0.032 0.000 0.900 40 V CB 0.697 32.506 31.823 -0.023 0.000 0.983 40 V HN 0.984 nan 8.190 nan 0.000 0.459 41 A N 3.668 126.459 122.820 -0.047 0.000 2.527 41 A HA 0.864 5.184 4.320 0.000 0.000 0.293 41 A C -0.514 177.033 177.584 -0.062 0.000 1.117 41 A CA -0.603 51.400 52.037 -0.057 0.000 0.723 41 A CB 2.147 21.101 19.000 -0.077 0.000 1.313 41 A HN 0.678 nan 8.150 nan 0.000 0.411 42 S N 0.104 115.760 115.700 -0.073 0.000 2.454 42 S HA 0.568 5.038 4.470 0.000 0.000 0.306 42 S C -0.218 174.315 174.600 -0.112 0.000 1.100 42 S CA -0.494 57.663 58.200 -0.072 0.000 1.087 42 S CB 0.658 63.829 63.200 -0.049 0.000 1.019 42 S HN 0.930 nan 8.310 nan 0.000 0.480 43 V N 5.777 125.633 119.914 -0.097 0.000 2.963 43 V HA 0.297 4.417 4.120 0.000 0.000 0.306 43 V C 0.928 176.945 176.094 -0.128 0.000 1.077 43 V CA 0.037 62.268 62.300 -0.115 0.000 1.124 43 V CB 0.820 32.596 31.823 -0.079 0.000 0.987 43 V HN 0.888 nan 8.190 nan 0.000 0.487 44 K N 1.244 121.545 120.400 -0.166 0.000 2.556 44 K HA 0.266 4.586 4.320 0.000 0.000 0.201 44 K C 0.296 176.856 176.600 -0.068 0.000 1.423 44 K CA 0.188 56.388 56.287 -0.145 0.000 1.010 44 K CB 0.879 33.171 32.500 -0.345 0.000 1.409 44 K HN 0.803 nan 8.250 nan 0.000 0.538 45 E N 0.646 120.802 120.200 -0.074 0.000 2.283 45 E HA 0.543 4.893 4.350 0.000 0.000 0.258 45 E C -1.783 174.800 176.600 -0.028 0.000 0.893 45 E CA -0.424 55.962 56.400 -0.024 0.000 0.798 45 E CB 1.608 31.311 29.700 0.005 0.000 1.242 45 E HN 0.158 nan 8.360 nan 0.000 0.414 46 A N 4.746 127.555 122.820 -0.018 0.000 2.413 46 A HA 0.655 4.975 4.320 0.000 0.000 0.307 46 A C -0.720 176.862 177.584 -0.002 0.000 1.087 46 A CA -0.723 51.305 52.037 -0.015 0.000 0.750 46 A CB 0.942 19.929 19.000 -0.022 0.000 1.296 46 A HN 0.694 nan 8.150 nan 0.000 0.423 47 I N 1.911 122.483 120.570 0.003 0.000 2.612 47 I HA 0.255 4.425 4.170 0.000 0.000 0.295 47 I C -1.171 174.950 176.117 0.006 0.000 1.011 47 I CA -1.646 59.660 61.300 0.009 0.000 1.326 47 I CB 1.226 39.237 38.000 0.019 0.000 1.427 47 I HN 0.599 nan 8.210 nan 0.000 0.537 48 P HA -0.231 nan 4.420 nan 0.000 0.236 48 P C -0.119 177.183 177.300 0.003 0.000 0.829 48 P CA 1.357 64.459 63.100 0.004 0.000 1.112 48 P CB -0.031 31.673 31.700 0.006 0.000 0.704 49 R N 0.119 120.622 120.500 0.005 0.000 2.893 49 R HA 0.472 4.812 4.340 0.000 0.000 0.279 49 R C 0.728 177.030 176.300 0.003 0.000 1.076 49 R CA 0.790 56.892 56.100 0.004 0.000 1.203 49 R CB -1.428 28.875 30.300 0.005 0.000 1.137 49 R HN 0.699 nan 8.270 nan 0.000 0.541 50 G N -2.263 106.537 108.800 0.001 0.000 2.535 50 G HA2 0.176 4.136 3.960 0.000 0.000 0.662 50 G HA3 0.176 4.136 3.960 0.000 0.000 0.662 50 G C -0.055 174.840 174.900 -0.007 0.000 1.417 50 G CA -0.281 44.818 45.100 -0.001 0.000 0.866 50 G HN 0.616 nan 8.290 nan 0.000 0.647 51 A N 0.081 122.895 122.820 -0.010 0.000 2.247 51 A HA 0.500 4.820 4.320 0.000 0.000 0.205 51 A C 0.849 178.421 177.584 -0.020 0.000 1.261 51 A CA 1.273 53.302 52.037 -0.014 0.000 0.853 51 A CB -0.132 18.859 19.000 -0.015 0.000 0.793 51 A HN 1.726 nan 8.150 nan 0.000 0.487 52 V N -0.046 119.856 119.914 -0.021 0.000 2.711 52 V HA 0.380 4.500 4.120 0.000 0.000 0.304 52 V C -0.708 175.371 176.094 -0.024 0.000 1.097 52 V CA -0.791 61.493 62.300 -0.027 0.000 0.906 52 V CB 2.110 33.911 31.823 -0.037 0.000 1.015 52 V HN 0.395 nan 8.190 nan 0.000 0.427 53 K N 1.799 122.184 120.400 -0.024 0.000 2.313 53 K HA 0.625 4.945 4.320 0.000 0.000 0.235 53 K C -0.209 176.375 176.600 -0.027 0.000 1.035 53 K CA -0.881 55.394 56.287 -0.021 0.000 0.868 53 K CB 1.018 33.510 32.500 -0.015 0.000 1.232 53 K HN 0.666 nan 8.250 nan 0.000 0.459 54 E N 0.237 120.423 120.200 -0.023 0.000 2.414 54 E HA 0.186 4.536 4.350 0.000 0.000 0.263 54 E C 0.524 177.109 176.600 -0.025 0.000 1.000 54 E CA 0.918 57.302 56.400 -0.026 0.000 0.914 54 E CB 0.156 29.847 29.700 -0.015 0.000 0.948 54 E HN 0.767 nan 8.360 nan 0.000 0.444 55 G N 3.070 111.851 108.800 -0.032 0.000 2.176 55 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 55 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 55 G C -0.250 174.634 174.900 -0.027 0.000 0.979 55 G CA -0.009 45.076 45.100 -0.026 0.000 0.641 55 G HN 0.576 nan 8.290 nan 0.000 0.530 56 D N 0.449 120.830 120.400 -0.033 0.000 2.389 56 D HA 0.415 5.055 4.640 0.000 0.000 0.247 56 D C 0.697 176.975 176.300 -0.037 0.000 1.128 56 D CA -0.072 53.909 54.000 -0.031 0.000 0.884 56 D CB 1.729 42.510 40.800 -0.033 0.000 1.194 56 D HN 0.151 nan 8.370 nan 0.000 0.441 57 V N 3.196 123.091 119.914 -0.031 0.000 2.338 57 V HA 0.138 4.258 4.120 0.000 0.000 0.255 57 V C 0.801 176.873 176.094 -0.037 0.000 1.082 57 V CA -0.511 61.770 62.300 -0.033 0.000 0.951 57 V CB 0.349 32.157 31.823 -0.025 0.000 1.102 57 V HN 0.375 nan 8.190 nan 0.000 0.489 58 V N 2.875 122.761 119.914 -0.047 0.000 3.336 58 V HA 0.708 4.828 4.120 0.000 0.000 0.314 58 V C -0.226 175.836 176.094 -0.054 0.000 1.088 58 V CA -0.922 61.346 62.300 -0.052 0.000 1.033 58 V CB 1.859 33.643 31.823 -0.064 0.000 1.181 58 V HN 0.690 nan 8.190 nan 0.000 0.449 59 K N 0.622 120.986 120.400 -0.060 0.000 2.371 59 K HA 0.867 5.187 4.320 0.000 0.000 0.251 59 K C -0.714 175.830 176.600 -0.093 0.000 0.934 59 K CA -0.183 56.065 56.287 -0.065 0.000 0.798 59 K CB 2.077 34.546 32.500 -0.053 0.000 1.204 59 K HN 1.252 nan 8.250 nan 0.000 0.427 60 A N 1.159 123.912 122.820 -0.111 0.000 2.557 60 A HA 0.684 5.004 4.320 0.000 0.000 0.292 60 A C -1.875 175.594 177.584 -0.191 0.000 1.139 60 A CA -0.664 51.279 52.037 -0.156 0.000 0.665 60 A CB 1.683 20.600 19.000 -0.140 0.000 1.285 60 A HN 0.412 nan 8.150 nan 0.000 0.433 61 V N 0.747 120.507 119.914 -0.256 0.000 2.577 61 V HA 0.603 4.723 4.120 0.000 0.000 0.303 61 V C -0.604 175.364 176.094 -0.210 0.000 1.042 61 V CA -0.551 61.575 62.300 -0.289 0.000 0.872 61 V CB 1.470 32.927 31.823 -0.610 0.000 0.998 61 V HN 1.070 nan 8.190 nan 0.000 0.423 62 V N 6.884 126.719 119.914 -0.132 0.000 2.872 62 V HA 0.151 4.271 4.120 0.000 0.000 0.307 62 V C 1.261 177.281 176.094 -0.124 0.000 1.072 62 V CA 1.022 63.257 62.300 -0.108 0.000 1.148 62 V CB 1.172 32.960 31.823 -0.059 0.000 0.954 62 V HN 1.118 nan 8.190 nan 0.000 0.490 63 V N 1.101 120.918 119.914 -0.160 0.000 3.431 63 V HA 0.445 4.565 4.120 0.000 0.000 0.255 63 V C 0.562 176.440 176.094 -0.359 0.000 1.403 63 V CA -0.027 62.150 62.300 -0.206 0.000 1.101 63 V CB 0.126 31.825 31.823 -0.207 0.000 0.891 63 V HN 0.784 nan 8.190 nan 0.000 0.446 64 R N 1.573 121.852 120.500 -0.367 0.000 2.621 64 R HA 0.699 5.039 4.340 0.000 0.000 0.284 64 R C -0.942 175.243 176.300 -0.191 0.000 0.998 64 R CA 0.262 56.000 56.100 -0.603 0.000 0.895 64 R CB 2.142 32.059 30.300 -0.638 0.000 1.195 64 R HN 0.511 nan 8.270 nan 0.000 0.450 65 T N -1.546 113.028 114.554 0.034 0.000 2.907 65 T HA 0.300 4.650 4.350 0.000 0.000 0.292 65 T C 0.475 175.296 174.700 0.201 0.000 1.043 65 T CA -1.024 61.149 62.100 0.123 0.000 1.003 65 T CB 2.465 71.394 68.868 0.102 0.000 1.084 65 T HN 0.450 nan 8.240 nan 0.000 0.483 66 K N 0.174 120.641 120.400 0.113 0.000 2.418 66 K HA 0.230 4.550 4.320 0.000 0.000 0.195 66 K C 0.418 177.055 176.600 0.061 0.000 1.035 66 K CA 0.472 56.813 56.287 0.090 0.000 1.003 66 K CB 0.031 32.566 32.500 0.057 0.000 0.793 66 K HN 0.450 nan 8.250 nan 0.000 0.494 67 K N 2.470 122.905 120.400 0.058 0.000 2.334 67 K HA 0.059 4.379 4.320 0.000 0.000 0.265 67 K C -0.884 175.742 176.600 0.044 0.000 1.039 67 K CA -0.656 55.646 56.287 0.025 0.000 0.920 67 K CB 0.441 32.935 32.500 -0.010 0.000 1.160 67 K HN 0.126 nan 8.250 nan 0.000 0.451 68 E N 3.983 124.198 120.200 0.026 0.000 2.570 68 E HA -0.152 4.198 4.350 0.000 0.000 0.274 68 E C -0.416 176.207 176.600 0.039 0.000 1.073 68 E CA 0.735 57.148 56.400 0.023 0.000 1.005 68 E CB 0.286 29.980 29.700 -0.011 0.000 1.008 68 E HN 0.506 nan 8.360 nan 0.000 0.460 69 I N 0.519 121.118 120.570 0.049 0.000 2.478 69 I HA 0.261 4.431 4.170 0.000 0.000 0.287 69 I C -0.166 175.970 176.117 0.033 0.000 1.042 69 I CA -0.778 60.556 61.300 0.057 0.000 1.067 69 I CB 1.640 39.702 38.000 0.104 0.000 1.233 69 I HN 0.189 nan 8.210 nan 0.000 0.431 70 K N 6.408 126.821 120.400 0.023 0.000 2.264 70 K HA 0.452 4.772 4.320 0.000 0.000 0.277 70 K C -0.309 176.302 176.600 0.018 0.000 1.067 70 K CA -0.871 55.424 56.287 0.014 0.000 0.900 70 K CB 0.960 33.464 32.500 0.007 0.000 1.124 70 K HN 0.392 nan 8.250 nan 0.000 0.469 71 R N 2.697 123.207 120.500 0.017 0.000 2.707 71 R HA 0.066 4.406 4.340 0.000 0.000 0.270 71 R C -1.455 174.852 176.300 0.012 0.000 1.083 71 R CA -1.749 54.362 56.100 0.018 0.000 1.182 71 R CB -0.242 30.069 30.300 0.018 0.000 1.084 71 R HN 0.447 nan 8.270 nan 0.000 0.528 72 P HA -0.170 nan 4.420 nan 0.000 0.217 72 P C 0.357 177.661 177.300 0.006 0.000 1.150 72 P CA 1.348 64.453 63.100 0.009 0.000 0.832 72 P CB -0.062 31.643 31.700 0.008 0.000 0.787 73 D N -0.640 119.764 120.400 0.006 0.000 2.368 73 D HA -0.047 4.593 4.640 0.000 0.000 0.250 73 D C 1.324 177.625 176.300 0.002 0.000 1.142 73 D CA 0.848 54.850 54.000 0.004 0.000 0.925 73 D CB -1.197 39.606 40.800 0.004 0.000 0.896 73 D HN 0.280 nan 8.370 nan 0.000 0.525 74 G N 0.919 109.720 108.800 0.002 0.000 2.186 74 G HA2 -0.347 3.613 3.960 0.000 0.000 0.266 74 G HA3 -0.347 3.613 3.960 0.000 0.000 0.266 74 G C 0.404 175.302 174.900 -0.003 0.000 0.982 74 G CA 0.810 45.910 45.100 0.000 0.000 0.670 74 G HN 0.761 nan 8.290 nan 0.000 0.533 75 S N -0.537 115.161 115.700 -0.003 0.000 2.585 75 S HA 0.874 5.344 4.470 0.000 0.000 0.277 75 S C 0.170 174.763 174.600 -0.011 0.000 1.241 75 S CA 0.289 58.483 58.200 -0.009 0.000 1.041 75 S CB 2.434 65.628 63.200 -0.010 0.000 0.987 75 S HN 1.788 nan 8.310 nan 0.000 0.512 76 A N 1.225 124.032 122.820 -0.022 0.000 2.330 76 A HA 0.847 5.167 4.320 0.000 0.000 0.329 76 A C -0.883 176.665 177.584 -0.059 0.000 1.135 76 A CA -0.799 51.221 52.037 -0.028 0.000 0.817 76 A CB 0.846 19.829 19.000 -0.027 0.000 1.269 76 A HN 0.942 nan 8.150 nan 0.000 0.469 77 I N 0.098 120.625 120.570 -0.073 0.000 2.533 77 I HA 0.629 4.799 4.170 0.000 0.000 0.290 77 I C -0.426 175.541 176.117 -0.251 0.000 1.056 77 I CA -0.563 60.624 61.300 -0.188 0.000 1.057 77 I CB 1.731 39.632 38.000 -0.165 0.000 1.240 77 I HN 0.695 nan 8.210 nan 0.000 0.423 78 R N 6.388 126.647 120.500 -0.401 0.000 2.502 78 R HA 0.598 4.938 4.340 0.000 0.000 0.300 78 R C -1.846 174.194 176.300 -0.433 0.000 0.984 78 R CA -0.457 55.469 56.100 -0.290 0.000 0.882 78 R CB 0.979 31.203 30.300 -0.126 0.000 1.180 78 R HN 0.474 nan 8.270 nan 0.000 0.444 79 F N 1.535 121.488 119.950 0.005 0.000 2.432 79 F HA 0.269 4.796 4.527 0.000 0.000 0.329 79 F C 1.232 177.037 175.800 0.008 0.000 1.076 79 F CA -0.772 57.233 58.000 0.008 0.000 1.018 79 F CB 1.157 40.163 39.000 0.009 0.000 1.201 79 F HN 0.450 nan 8.300 nan 0.000 0.489 80 D N 0.636 121.146 120.400 0.183 0.000 2.363 80 D HA -0.010 4.630 4.640 0.000 0.000 0.226 80 D C -0.377 175.985 176.300 0.103 0.000 1.020 80 D CA 0.979 55.044 54.000 0.108 0.000 0.892 80 D CB -0.247 40.599 40.800 0.076 0.000 0.900 80 D HN 0.588 nan 8.370 nan 0.000 0.531 81 D N -0.724 119.752 120.400 0.128 0.000 2.836 81 D HA 0.034 4.674 4.640 0.000 0.000 0.215 81 D C -0.851 175.477 176.300 0.046 0.000 1.255 81 D CA -0.671 53.375 54.000 0.077 0.000 0.822 81 D CB 0.277 41.112 40.800 0.059 0.000 1.656 81 D HN -0.367 nan 8.370 nan 0.000 0.511 82 N N 0.111 118.832 118.700 0.034 0.000 2.475 82 N HA 0.600 5.340 4.740 0.000 0.000 0.267 82 N C -0.608 174.886 175.510 -0.026 0.000 1.169 82 N CA 0.004 53.057 53.050 0.005 0.000 0.947 82 N CB 1.315 39.816 38.487 0.024 0.000 1.061 82 N HN 0.639 nan 8.380 nan 0.000 0.466 83 A N 0.590 123.365 122.820 -0.075 0.000 2.549 83 A HA 0.894 5.214 4.320 0.000 0.000 0.297 83 A C -1.153 176.356 177.584 -0.125 0.000 1.061 83 A CA -0.603 51.375 52.037 -0.097 0.000 0.690 83 A CB 1.365 20.296 19.000 -0.115 0.000 1.287 83 A HN 0.674 nan 8.150 nan 0.000 0.402 84 A N 0.370 123.114 122.820 -0.128 0.000 2.485 84 A HA 0.875 5.195 4.320 0.000 0.000 0.292 84 A C -1.311 176.172 177.584 -0.168 0.000 1.147 84 A CA -0.615 51.334 52.037 -0.146 0.000 0.750 84 A CB 1.484 20.408 19.000 -0.125 0.000 1.331 84 A HN 1.506 nan 8.150 nan 0.000 0.419 85 V N 1.143 120.946 119.914 -0.185 0.000 2.588 85 V HA 0.347 4.467 4.120 0.000 0.000 0.304 85 V C -0.735 175.252 176.094 -0.178 0.000 1.042 85 V CA -0.413 61.772 62.300 -0.191 0.000 0.877 85 V CB 1.566 33.269 31.823 -0.200 0.000 0.996 85 V HN 0.726 nan 8.190 nan 0.000 0.425 86 I N 5.996 126.474 120.570 -0.153 0.000 2.648 86 I HA 0.160 4.330 4.170 0.000 0.000 0.284 86 I C -0.026 176.016 176.117 -0.125 0.000 1.153 86 I CA 0.763 61.987 61.300 -0.127 0.000 1.426 86 I CB 0.196 38.134 38.000 -0.103 0.000 1.381 86 I HN 0.250 nan 8.210 nan 0.000 0.571 87 I N 5.518 126.018 120.570 -0.116 0.000 2.647 87 I HA 0.296 4.466 4.170 0.000 0.000 0.295 87 I C -0.003 176.075 176.117 -0.066 0.000 1.078 87 I CA -0.944 60.294 61.300 -0.103 0.000 1.048 87 I CB 1.598 39.513 38.000 -0.143 0.000 1.239 87 I HN 0.635 nan 8.210 nan 0.000 0.421 88 N N 3.889 122.563 118.700 -0.043 0.000 2.328 88 N HA 0.077 4.817 4.740 0.000 0.000 0.277 88 N C 0.238 175.737 175.510 -0.018 0.000 1.286 88 N CA -0.198 52.836 53.050 -0.027 0.000 0.949 88 N CB 0.078 38.555 38.487 -0.016 0.000 1.136 88 N HN 0.352 nan 8.380 nan 0.000 0.550 89 N N -2.043 116.652 118.700 -0.010 0.000 2.461 89 N HA 0.026 4.766 4.740 0.000 0.000 0.188 89 N C -0.613 174.904 175.510 0.011 0.000 1.134 89 N CA 0.319 53.368 53.050 -0.002 0.000 0.878 89 N CB 0.043 38.528 38.487 -0.003 0.000 0.972 89 N HN 0.489 nan 8.380 nan 0.000 0.456 90 Q N -0.223 119.586 119.800 0.015 0.000 2.318 90 Q HA 0.378 4.718 4.340 0.000 0.000 0.371 90 Q C 0.297 176.327 176.000 0.050 0.000 0.896 90 Q CA -0.128 55.693 55.803 0.030 0.000 1.134 90 Q CB 0.447 29.198 28.738 0.021 0.000 1.329 90 Q HN 0.096 nan 8.270 nan 0.000 0.413 91 L N -1.605 119.656 121.223 0.064 0.000 5.337 91 L HA -0.371 3.969 4.340 0.000 0.000 0.446 91 L C 0.433 177.344 176.870 0.069 0.000 1.007 91 L CA 1.231 56.137 54.840 0.110 0.000 1.109 91 L CB -0.956 41.253 42.059 0.250 0.000 1.666 91 L HN 0.468 nan 8.230 nan 0.000 0.714 92 E N 2.776 123.001 120.200 0.042 0.000 2.344 92 E HA 0.113 4.463 4.350 0.000 0.000 0.270 92 E C -1.837 174.756 176.600 -0.011 0.000 1.021 92 E CA -1.587 54.828 56.400 0.025 0.000 0.887 92 E CB 0.678 30.389 29.700 0.019 0.000 0.997 92 E HN 0.098 nan 8.360 nan 0.000 0.429 93 P HA -0.075 nan 4.420 nan 0.000 0.261 93 P C -0.131 177.142 177.300 -0.045 0.000 1.203 93 P CA 0.239 63.306 63.100 -0.055 0.000 0.767 93 P CB 0.731 32.398 31.700 -0.055 0.000 0.785 94 R N 2.291 122.758 120.500 -0.054 0.000 2.241 94 R HA -0.019 4.321 4.340 0.000 0.000 0.224 94 R C 1.413 177.689 176.300 -0.040 0.000 1.101 94 R CA 0.925 56.999 56.100 -0.043 0.000 0.995 94 R CB -0.343 29.929 30.300 -0.048 0.000 0.870 94 R HN 0.561 nan 8.270 nan 0.000 0.463 95 G N -0.751 108.019 108.800 -0.051 0.000 2.671 95 G HA2 0.230 4.190 3.960 0.000 0.000 0.275 95 G HA3 0.230 4.190 3.960 0.000 0.000 0.275 95 G C 0.271 175.154 174.900 -0.028 0.000 1.368 95 G CA 0.062 45.135 45.100 -0.044 0.000 1.044 95 G HN 0.160 nan 8.290 nan 0.000 0.543 96 T N -3.282 111.264 114.554 -0.013 0.000 3.332 96 T HA 0.482 4.832 4.350 0.000 0.000 0.304 96 T C 0.224 174.937 174.700 0.020 0.000 0.971 96 T CA -0.338 61.764 62.100 0.004 0.000 0.954 96 T CB 0.246 69.122 68.868 0.014 0.000 1.175 96 T HN 0.367 nan 8.240 nan 0.000 0.519 97 R N 0.534 121.039 120.500 0.009 0.000 2.633 97 R HA 0.522 4.862 4.340 0.000 0.000 0.255 97 R C -2.248 174.014 176.300 -0.064 0.000 1.106 97 R CA -0.429 55.700 56.100 0.050 0.000 0.959 97 R CB 1.909 32.309 30.300 0.167 0.000 1.259 97 R HN 0.220 nan 8.270 nan 0.000 0.453 98 V N 4.670 124.549 119.914 -0.058 0.000 2.588 98 V HA 0.728 4.848 4.120 0.000 0.000 0.304 98 V C -1.250 174.833 176.094 -0.018 0.000 1.042 98 V CA -0.640 61.512 62.300 -0.245 0.000 0.877 98 V CB 1.410 33.130 31.823 -0.173 0.000 0.996 98 V HN 0.526 nan 8.190 nan 0.000 0.425 99 F N 3.799 123.737 119.950 -0.020 0.000 2.450 99 F HA 0.985 5.512 4.527 0.000 0.000 0.328 99 F C 0.841 176.632 175.800 -0.015 0.000 1.068 99 F CA -1.042 56.951 58.000 -0.012 0.000 1.007 99 F CB 0.611 39.606 39.000 -0.008 0.000 1.251 99 F HN 1.073 nan 8.300 nan 0.000 0.492 100 G N 1.194 110.108 108.800 0.191 0.000 2.767 100 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 100 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 100 G C -3.073 171.859 174.900 0.054 0.000 1.213 100 G CA -1.392 43.769 45.100 0.101 0.000 0.803 100 G HN 0.610 nan 8.290 nan 0.000 0.603 101 P HA 0.417 nan 4.420 nan 0.000 0.268 101 P C 0.572 177.867 177.300 -0.010 0.000 1.205 101 P CA 0.397 63.547 63.100 0.083 0.000 0.771 101 P CB 1.307 33.114 31.700 0.179 0.000 0.858 102 V N -0.272 119.634 119.914 -0.014 0.000 3.103 102 V HA 0.874 4.994 4.120 0.000 0.000 0.318 102 V C -0.215 175.868 176.094 -0.017 0.000 1.114 102 V CA -1.460 60.776 62.300 -0.107 0.000 1.020 102 V CB 1.336 33.118 31.823 -0.068 0.000 1.085 102 V HN 0.642 nan 8.190 nan 0.000 0.446 103 A N 1.980 124.767 122.820 -0.054 0.000 2.328 103 A HA 0.527 4.847 4.320 0.000 0.000 0.284 103 A C 1.173 178.805 177.584 0.080 0.000 1.160 103 A CA -0.181 51.910 52.037 0.090 0.000 0.818 103 A CB 0.315 19.365 19.000 0.083 0.000 1.087 103 A HN 1.131 nan 8.150 nan 0.000 0.504 104 R N 1.475 122.032 120.500 0.096 0.000 2.293 104 R HA -0.136 4.204 4.340 0.000 0.000 0.219 104 R C 0.519 176.857 176.300 0.062 0.000 1.091 104 R CA 1.598 57.739 56.100 0.069 0.000 1.004 104 R CB -0.182 30.155 30.300 0.061 0.000 0.865 104 R HN 0.668 nan 8.270 nan 0.000 0.469 105 E N 1.483 121.727 120.200 0.073 0.000 2.130 105 E HA -0.157 4.193 4.350 0.000 0.000 0.196 105 E C 1.798 178.437 176.600 0.066 0.000 0.998 105 E CA 1.461 57.900 56.400 0.065 0.000 0.806 105 E CB -0.195 29.550 29.700 0.075 0.000 0.738 105 E HN 0.370 nan 8.360 nan 0.000 0.459 106 L N -0.087 121.189 121.223 0.087 0.000 1.963 106 L HA -0.322 4.018 4.340 0.000 0.000 0.220 106 L C 2.584 179.492 176.870 0.062 0.000 1.076 106 L CA 1.910 56.828 54.840 0.130 0.000 0.772 106 L CB -0.601 41.540 42.059 0.137 0.000 0.892 106 L HN 0.147 nan 8.230 nan 0.000 0.435 107 R N 0.131 120.657 120.500 0.043 0.000 2.206 107 R HA -0.279 4.061 4.340 0.000 0.000 0.240 107 R C 2.408 178.692 176.300 -0.026 0.000 1.117 107 R CA 2.632 58.739 56.100 0.012 0.000 0.915 107 R CB -0.442 29.868 30.300 0.017 0.000 0.888 107 R HN 0.567 nan 8.270 nan 0.000 0.432 108 E N 0.506 120.694 120.200 -0.020 0.000 2.106 108 E HA -0.213 4.137 4.350 0.000 0.000 0.192 108 E C 1.511 178.061 176.600 -0.083 0.000 0.984 108 E CA 1.156 57.531 56.400 -0.041 0.000 0.806 108 E CB -0.283 29.405 29.700 -0.021 0.000 0.750 108 E HN 0.301 nan 8.360 nan 0.000 0.458 109 K N 0.399 120.755 120.400 -0.073 0.000 2.218 109 K HA -0.112 4.208 4.320 0.000 0.000 0.205 109 K C 1.345 177.709 176.600 -0.394 0.000 1.046 109 K CA 1.324 57.534 56.287 -0.130 0.000 0.933 109 K CB -0.242 32.261 32.500 0.005 0.000 0.728 109 K HN 0.517 nan 8.250 nan 0.000 0.454 110 G N 0.300 108.839 108.800 -0.435 0.000 2.151 110 G HA2 -0.154 3.806 3.960 0.000 0.000 0.140 110 G HA3 -0.154 3.806 3.960 0.000 0.000 0.140 110 G C -0.314 174.112 174.900 -0.790 0.000 1.020 110 G CA -0.607 44.114 45.100 -0.631 0.000 0.688 110 G HN 0.126 nan 8.290 nan 0.000 0.500 111 F N 1.522 121.466 119.950 -0.010 0.000 2.449 111 F HA 0.549 5.076 4.527 0.000 0.000 0.344 111 F C 1.654 177.446 175.800 -0.013 0.000 1.180 111 F CA -1.241 56.751 58.000 -0.014 0.000 1.209 111 F CB 0.637 39.625 39.000 -0.021 0.000 1.440 111 F HN -0.070 nan 8.300 nan 0.000 0.526 112 M N 0.269 119.920 119.600 0.085 0.000 2.084 112 M HA -0.185 4.295 4.480 0.000 0.000 0.259 112 M C 2.178 178.515 176.300 0.062 0.000 1.072 112 M CA 1.787 57.120 55.300 0.054 0.000 1.107 112 M CB -0.746 31.866 32.600 0.020 0.000 1.299 112 M HN 0.386 nan 8.290 nan 0.000 0.413 113 K N 0.244 120.680 120.400 0.061 0.000 2.107 113 K HA -0.221 4.099 4.320 0.000 0.000 0.211 113 K C 1.826 178.449 176.600 0.038 0.000 1.049 113 K CA 1.667 57.981 56.287 0.044 0.000 0.927 113 K CB -0.650 31.875 32.500 0.040 0.000 0.714 113 K HN 0.205 nan 8.250 nan 0.000 0.452 114 I N 0.740 121.341 120.570 0.050 0.000 2.072 114 I HA -0.265 3.905 4.170 0.000 0.000 0.235 114 I C 2.337 178.468 176.117 0.025 0.000 1.058 114 I CA 1.157 62.469 61.300 0.021 0.000 1.320 114 I CB -1.067 36.940 38.000 0.010 0.000 1.047 114 I HN -0.146 nan 8.210 nan 0.000 0.397 115 V N 1.365 121.306 119.914 0.046 0.000 2.311 115 V HA -0.384 3.736 4.120 0.000 0.000 0.259 115 V C 2.640 178.752 176.094 0.031 0.000 1.086 115 V CA 2.517 64.841 62.300 0.040 0.000 1.078 115 V CB -1.671 30.183 31.823 0.051 0.000 0.668 115 V HN 0.688 nan 8.190 nan 0.000 0.452 116 S N -0.150 115.568 115.700 0.030 0.000 2.382 116 S HA -0.122 4.348 4.470 0.000 0.000 0.228 116 S C 1.891 176.507 174.600 0.027 0.000 1.027 116 S CA 1.621 59.837 58.200 0.027 0.000 0.991 116 S CB -0.571 62.643 63.200 0.025 0.000 0.823 116 S HN 0.534 nan 8.310 nan 0.000 0.469 117 L N 1.882 123.119 121.223 0.025 0.000 1.988 117 L HA 0.093 4.433 4.340 0.000 0.000 0.207 117 L C 1.794 178.685 176.870 0.035 0.000 1.071 117 L CA 0.627 55.484 54.840 0.028 0.000 0.744 117 L CB -1.131 40.939 42.059 0.018 0.000 0.893 117 L HN 0.403 nan 8.230 nan 0.000 0.433 118 A N 1.260 124.093 122.820 0.023 0.000 2.600 118 A HA -0.053 4.267 4.320 0.000 0.000 0.244 118 A C -1.362 176.249 177.584 0.045 0.000 1.016 118 A CA -0.445 51.609 52.037 0.028 0.000 0.778 118 A CB -0.544 18.463 19.000 0.011 0.000 0.920 118 A HN 0.250 nan 8.150 nan 0.000 0.513 119 P HA -0.022 nan 4.420 nan 0.000 0.244 119 P C 0.086 177.418 177.300 0.052 0.000 1.211 119 P CA 0.998 64.133 63.100 0.057 0.000 0.760 119 P CB 0.074 31.814 31.700 0.068 0.000 0.961 120 E N -1.371 118.861 120.200 0.054 0.000 2.470 120 E HA 0.265 4.615 4.350 0.000 0.000 0.287 120 E C -1.962 174.677 176.600 0.065 0.000 1.126 120 E CA -0.579 55.855 56.400 0.057 0.000 0.902 120 E CB 1.843 31.581 29.700 0.064 0.000 1.196 120 E HN -0.341 nan 8.360 nan 0.000 0.430 121 V N 4.519 124.472 119.914 0.065 0.000 2.443 121 V HA 0.490 4.610 4.120 0.000 0.000 0.293 121 V C -0.021 176.127 176.094 0.091 0.000 1.021 121 V CA -0.552 61.793 62.300 0.075 0.000 0.848 121 V CB 1.096 32.953 31.823 0.057 0.000 0.998 121 V HN 0.529 nan 8.190 nan 0.000 0.424 122 L N 0.000 121.307 121.223 0.140 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.922 54.840 0.136 0.000 0.813 122 L CB 0.000 42.153 42.059 0.157 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502