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 1cls_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 5.212 126.452 121.223 0.028 0.000 2.265 2 L HA 0.559 4.898 4.340 -0.000 0.000 0.288 2 L C 0.727 177.614 176.870 0.028 0.000 1.058 2 L CA -0.038 54.828 54.840 0.043 0.000 0.809 2 L CB 1.742 43.844 42.059 0.073 0.000 1.179 2 L HN 0.852 nan 8.230 nan 0.000 0.429 3 S N 3.891 119.605 115.700 0.023 0.000 2.617 3 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 3 S C -1.472 173.136 174.600 0.012 0.000 1.292 3 S CA -1.197 57.011 58.200 0.013 0.000 1.010 3 S CB 1.117 64.322 63.200 0.009 0.000 0.944 3 S HN 0.491 nan 8.310 nan 0.000 0.536 4 P HA -0.147 nan 4.420 nan 0.000 0.218 4 P C 1.316 178.618 177.300 0.002 0.000 1.146 4 P CA 1.795 64.898 63.100 0.004 0.000 0.813 4 P CB -0.271 31.431 31.700 0.003 0.000 0.778 5 A N 0.261 123.083 122.820 0.003 0.000 1.929 5 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 5 A C 2.062 179.647 177.584 0.002 0.000 1.176 5 A CA 1.582 53.620 52.037 0.001 0.000 0.628 5 A CB -1.024 17.976 19.000 -0.001 0.000 0.816 5 A HN 0.065 nan 8.150 nan 0.000 0.444 6 D N 0.313 120.718 120.400 0.008 0.000 2.117 6 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 6 D C 1.850 178.149 176.300 -0.001 0.000 0.987 6 D CA 1.327 55.336 54.000 0.014 0.000 0.829 6 D CB -0.261 40.560 40.800 0.035 0.000 0.961 6 D HN 0.500 nan 8.370 nan 0.000 0.460 7 K N 0.374 120.773 120.400 -0.002 0.000 2.063 7 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 7 K C 2.183 178.762 176.600 -0.036 0.000 1.048 7 K CA 1.126 57.398 56.287 -0.025 0.000 0.928 7 K CB -0.447 32.048 32.500 -0.009 0.000 0.713 7 K HN 0.071 nan 8.250 nan 0.000 0.442 8 T N 1.834 116.378 114.554 -0.016 0.000 2.708 8 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 8 T C 1.668 176.363 174.700 -0.007 0.000 1.037 8 T CA 1.442 63.536 62.100 -0.009 0.000 1.146 8 T CB -0.260 68.606 68.868 -0.003 0.000 0.865 8 T HN 0.209 nan 8.240 nan 0.000 0.435 9 N N 0.921 119.618 118.700 -0.006 0.000 2.084 9 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 9 N C 2.006 177.518 175.510 0.002 0.000 1.030 9 N CA 0.772 53.825 53.050 0.005 0.000 0.849 9 N CB -0.839 37.653 38.487 0.009 0.000 1.012 9 N HN 0.199 nan 8.380 nan 0.000 0.423 10 V N 1.810 121.694 119.914 -0.051 0.000 2.295 10 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 10 V C 2.138 178.193 176.094 -0.066 0.000 1.049 10 V CA 1.553 63.768 62.300 -0.141 0.000 1.024 10 V CB -0.384 31.188 31.823 -0.417 0.000 0.648 10 V HN 0.335 nan 8.190 nan 0.000 0.447 11 K N 0.421 120.788 120.400 -0.055 0.000 2.057 11 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 11 K C 2.317 178.956 176.600 0.066 0.000 1.049 11 K CA 1.495 57.789 56.287 0.013 0.000 0.931 11 K CB -0.448 32.047 32.500 -0.008 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 A N 1.735 124.582 122.820 0.045 0.000 1.877 12 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 12 A C 2.432 180.059 177.584 0.073 0.000 1.186 12 A CA 1.849 53.916 52.037 0.050 0.000 0.620 12 A CB -0.760 18.261 19.000 0.035 0.000 0.822 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -1.594 121.286 122.820 0.100 0.000 1.877 13 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 13 A C 2.171 179.838 177.584 0.138 0.000 1.186 13 A CA 1.320 53.437 52.037 0.134 0.000 0.620 13 A CB -0.900 18.210 19.000 0.184 0.000 0.822 13 A HN 0.806 nan 8.150 nan 0.000 0.443 14 W N 0.415 121.707 121.300 -0.012 0.000 2.381 14 W HA -0.131 4.528 4.660 -0.001 0.000 0.301 14 W C 2.285 178.812 176.519 0.013 0.000 1.205 14 W CA 1.416 58.757 57.345 -0.006 0.000 1.285 14 W CB -0.424 28.996 29.460 -0.066 0.000 1.133 14 W HN 0.434 nan 8.180 nan 0.000 0.521 15 G N 0.554 109.417 108.800 0.104 0.000 2.450 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 15 G C 1.442 176.326 174.900 -0.025 0.000 1.130 15 G CA 0.838 45.960 45.100 0.037 0.000 0.760 15 G HN 0.035 nan 8.290 nan 0.000 0.557 16 K N 0.267 120.652 120.400 -0.025 0.000 2.296 16 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 16 K C 2.469 179.034 176.600 -0.059 0.000 1.048 16 K CA 0.074 56.348 56.287 -0.022 0.000 0.966 16 K CB -0.721 31.784 32.500 0.008 0.000 0.754 16 K HN 0.272 nan 8.250 nan 0.000 0.466 17 V N 0.497 120.299 119.914 -0.187 0.000 2.358 17 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 17 V C 1.696 177.639 176.094 -0.252 0.000 1.047 17 V CA 1.660 63.799 62.300 -0.268 0.000 1.035 17 V CB -1.107 30.283 31.823 -0.721 0.000 0.658 17 V HN 0.547 nan 8.190 nan 0.000 0.452 18 G N 0.315 108.961 108.800 -0.257 0.000 2.651 18 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.315 18 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.315 18 G C 1.094 175.858 174.900 -0.227 0.000 1.258 18 G CA 0.744 45.741 45.100 -0.172 0.000 1.002 18 G HN 1.151 nan 8.290 nan 0.000 0.551 19 A N -1.073 121.591 122.820 -0.259 0.000 2.206 19 A HA 0.219 4.539 4.320 -0.000 0.000 0.211 19 A C 1.717 178.996 177.584 -0.508 0.000 1.158 19 A CA 1.666 53.501 52.037 -0.338 0.000 0.761 19 A CB -0.428 18.386 19.000 -0.310 0.000 0.801 19 A HN 0.700 nan 8.150 nan 0.000 0.473 20 H N -0.620 118.180 119.070 -0.449 0.000 2.547 20 H HA 0.173 4.729 4.556 -0.000 0.000 0.266 20 H C 2.317 177.086 175.328 -0.932 0.000 0.988 20 H CA 0.648 56.246 56.048 -0.750 0.000 1.147 20 H CB -0.133 28.931 29.762 -1.163 0.000 1.365 20 H HN 0.563 nan 8.280 nan 0.000 0.589 21 A N 1.196 123.696 122.820 -0.534 0.000 1.915 21 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 21 A C 2.791 180.272 177.584 -0.171 0.000 1.198 21 A CA 1.954 53.782 52.037 -0.348 0.000 0.647 21 A CB -1.249 17.641 19.000 -0.184 0.000 0.825 21 A HN 0.476 nan 8.150 nan 0.000 0.456 22 G N -0.936 107.776 108.800 -0.146 0.000 2.480 22 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 22 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 22 G C 1.504 176.367 174.900 -0.061 0.000 1.200 22 G CA 1.074 46.132 45.100 -0.070 0.000 0.782 22 G HN 0.617 nan 8.290 nan 0.000 0.554 23 E N -0.353 119.774 120.200 -0.122 0.000 2.097 23 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 23 E C 2.247 178.894 176.600 0.077 0.000 1.000 23 E CA 1.192 57.565 56.400 -0.045 0.000 0.804 23 E CB -0.207 29.447 29.700 -0.077 0.000 0.740 23 E HN 0.523 nan 8.360 nan 0.000 0.454 24 Y N -0.225 120.009 120.300 -0.109 0.000 2.242 24 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 24 Y C 2.570 178.454 175.900 -0.025 0.000 1.137 24 Y CA 0.887 58.911 58.100 -0.127 0.000 1.181 24 Y CB -1.304 37.035 38.460 -0.202 0.000 0.989 24 Y HN 0.114 nan 8.280 nan 0.000 0.527 25 G N -0.278 108.615 108.800 0.155 0.000 2.418 25 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 25 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 25 G C 1.956 176.911 174.900 0.092 0.000 1.158 25 G CA 1.150 46.325 45.100 0.125 0.000 0.771 25 G HN 0.458 nan 8.290 nan 0.000 0.545 26 A N 0.593 123.467 122.820 0.090 0.000 1.898 26 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 26 A C 2.143 179.784 177.584 0.095 0.000 1.181 26 A CA 1.944 54.039 52.037 0.098 0.000 0.620 26 A CB -0.460 18.593 19.000 0.089 0.000 0.819 26 A HN 0.452 nan 8.150 nan 0.000 0.442 27 E N -0.121 120.144 120.200 0.109 0.000 2.110 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 27 E C 2.131 178.757 176.600 0.042 0.000 0.988 27 E CA 0.950 57.412 56.400 0.103 0.000 0.804 27 E CB -0.226 29.558 29.700 0.140 0.000 0.745 27 E HN 0.547 nan 8.360 nan 0.000 0.458 28 A N 0.957 123.797 122.820 0.033 0.000 1.902 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 28 A C 2.172 179.697 177.584 -0.099 0.000 1.181 28 A CA 1.131 53.157 52.037 -0.019 0.000 0.623 28 A CB -0.598 18.411 19.000 0.016 0.000 0.818 28 A HN 0.283 nan 8.150 nan 0.000 0.443 29 L N -1.013 120.139 121.223 -0.119 0.000 2.056 29 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 29 L C 2.657 179.258 176.870 -0.447 0.000 1.078 29 L CA 1.785 56.391 54.840 -0.391 0.000 0.749 29 L CB -0.511 41.437 42.059 -0.185 0.000 0.901 29 L HN 0.588 nan 8.230 nan 0.000 0.433 30 E N 0.467 120.625 120.200 -0.070 0.000 2.085 30 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 30 E C 2.351 178.947 176.600 -0.007 0.000 0.994 30 E CA 1.203 57.650 56.400 0.078 0.000 0.801 30 E CB 0.094 29.883 29.700 0.148 0.000 0.743 30 E HN 0.328 nan 8.360 nan 0.000 0.453 31 R N 0.004 120.471 120.500 -0.056 0.000 2.091 31 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 31 R C 2.577 178.823 176.300 -0.091 0.000 1.136 31 R CA 1.874 57.931 56.100 -0.072 0.000 0.959 31 R CB -0.368 29.888 30.300 -0.074 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.437 32 M N -0.065 119.454 119.600 -0.136 0.000 2.086 32 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 32 M C 1.377 177.631 176.300 -0.078 0.000 1.067 32 M CA 1.831 57.082 55.300 -0.080 0.000 1.116 32 M CB -0.038 32.432 32.600 -0.216 0.000 1.348 32 M HN 0.046 nan 8.290 nan 0.000 0.407 33 F N 0.490 120.457 119.950 0.028 0.000 2.293 33 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 33 F C 2.070 177.868 175.800 -0.003 0.000 1.086 33 F CA 0.996 59.004 58.000 0.013 0.000 1.375 33 F CB -0.853 38.127 39.000 -0.033 0.000 1.045 33 F HN 0.159 nan 8.300 nan 0.000 0.516 34 L N -1.591 119.703 121.223 0.117 0.000 2.162 34 L HA -0.110 4.229 4.340 -0.000 0.000 0.205 34 L C 2.327 179.138 176.870 -0.097 0.000 1.086 34 L CA 0.937 55.789 54.840 0.020 0.000 0.778 34 L CB -0.567 41.486 42.059 -0.010 0.000 0.928 34 L HN 0.009 nan 8.230 nan 0.000 0.446 35 S N -0.626 114.930 115.700 -0.239 0.000 2.388 35 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 35 S C 0.308 174.461 174.600 -0.744 0.000 1.034 35 S CA 0.662 58.504 58.200 -0.596 0.000 0.963 35 S CB 0.053 62.682 63.200 -0.950 0.000 0.827 35 S HN 0.146 nan 8.310 nan 0.000 0.481 36 F N 1.906 121.895 119.950 0.064 0.000 2.363 36 F HA 0.401 4.927 4.527 -0.001 0.000 0.366 36 F C -2.078 173.789 175.800 0.113 0.000 1.083 36 F CA -2.684 55.361 58.000 0.076 0.000 1.176 36 F CB 0.966 40.006 39.000 0.066 0.000 1.432 36 F HN -0.013 nan 8.300 nan 0.000 0.482 37 P HA -0.129 nan 4.420 nan 0.000 0.228 37 P C 1.465 178.882 177.300 0.195 0.000 1.151 37 P CA 1.213 64.418 63.100 0.175 0.000 0.770 37 P CB -0.218 31.543 31.700 0.101 0.000 0.786 38 T N -3.385 111.298 114.554 0.216 0.000 3.023 38 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 38 T C 1.676 176.536 174.700 0.266 0.000 1.093 38 T CA 1.640 63.854 62.100 0.191 0.000 1.129 38 T CB -1.580 67.388 68.868 0.166 0.000 0.899 38 T HN 0.210 nan 8.240 nan 0.000 0.491 39 T N 0.075 114.842 114.554 0.356 0.000 3.035 39 T HA 0.112 4.461 4.350 -0.000 0.000 0.268 39 T C 1.726 176.799 174.700 0.621 0.000 1.109 39 T CA 0.380 62.773 62.100 0.488 0.000 1.119 39 T CB -0.403 68.695 68.868 0.383 0.000 0.900 39 T HN 0.444 nan 8.240 nan 0.000 0.503 40 K N 1.502 122.161 120.400 0.431 0.000 2.365 40 K HA -0.032 4.288 4.320 -0.000 0.000 0.199 40 K C 2.541 179.233 176.600 0.153 0.000 1.045 40 K CA 1.409 57.828 56.287 0.220 0.000 0.962 40 K CB -0.444 32.072 32.500 0.026 0.000 0.759 40 K HN 0.647 nan 8.250 nan 0.000 0.469 41 T N -1.604 113.004 114.554 0.090 0.000 2.977 41 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 41 T C 1.384 175.932 174.700 -0.253 0.000 1.105 41 T CA 0.946 62.974 62.100 -0.119 0.000 1.116 41 T CB -0.317 68.399 68.868 -0.253 0.000 0.878 41 T HN 0.225 nan 8.240 nan 0.000 0.509 42 Y N -0.298 120.032 120.300 0.049 0.000 2.457 42 Y HA 0.452 5.001 4.550 -0.001 0.000 0.263 42 Y C 0.331 175.934 175.900 -0.496 0.000 1.164 42 Y CA -0.925 57.070 58.100 -0.176 0.000 1.274 42 Y CB 0.311 38.614 38.460 -0.261 0.000 1.097 42 Y HN 0.228 nan 8.280 nan 0.000 0.523 43 F N 0.265 120.142 119.950 -0.123 0.000 2.623 43 F HA 0.342 4.869 4.527 -0.001 0.000 0.361 43 F C -1.897 173.708 175.800 -0.325 0.000 1.469 43 F CA -2.259 55.443 58.000 -0.498 0.000 1.126 43 F CB 0.692 39.122 39.000 -0.950 0.000 1.221 43 F HN -0.130 nan 8.300 nan 0.000 0.536 44 P HA -0.141 nan 4.420 nan 0.000 0.230 44 P C 0.667 178.055 177.300 0.147 0.000 1.158 44 P CA 1.451 64.596 63.100 0.074 0.000 0.769 44 P CB -0.364 31.370 31.700 0.057 0.000 0.807 45 H N -4.292 114.843 119.070 0.108 0.000 2.526 45 H HA 0.322 4.878 4.556 -0.000 0.000 0.274 45 H C 0.063 175.592 175.328 0.335 0.000 0.999 45 H CA -0.692 55.464 56.048 0.179 0.000 1.157 45 H CB -0.437 29.436 29.762 0.185 0.000 1.407 45 H HN -0.053 nan 8.280 nan 0.000 0.568 46 F N 1.399 121.201 119.950 -0.247 0.000 2.523 46 F HA 0.252 4.778 4.527 -0.000 0.000 0.329 46 F C 0.128 175.847 175.800 -0.135 0.000 1.061 46 F CA -2.172 55.709 58.000 -0.198 0.000 0.967 46 F CB 1.467 40.319 39.000 -0.246 0.000 1.218 46 F HN 0.064 nan 8.300 nan 0.000 0.480 47 D N 2.234 122.678 120.400 0.074 0.000 2.347 47 D HA 0.231 4.871 4.640 -0.000 0.000 0.235 47 D C -0.012 176.297 176.300 0.014 0.000 1.149 47 D CA 0.088 54.097 54.000 0.015 0.000 0.850 47 D CB 0.583 41.375 40.800 -0.014 0.000 1.061 47 D HN 0.484 nan 8.370 nan 0.000 0.487 48 L N 2.568 123.770 121.223 -0.035 0.000 2.791 48 L HA 0.190 4.529 4.340 -0.000 0.000 0.239 48 L C 0.654 177.523 176.870 -0.001 0.000 1.203 48 L CA -0.305 54.479 54.840 -0.092 0.000 1.002 48 L CB 0.042 41.911 42.059 -0.317 0.000 1.295 48 L HN 0.162 nan 8.230 nan 0.000 0.504 49 S N -0.942 114.769 115.700 0.019 0.000 2.576 49 S HA 0.075 4.545 4.470 -0.000 0.000 0.276 49 S C -0.003 174.646 174.600 0.081 0.000 1.339 49 S CA -0.334 57.895 58.200 0.048 0.000 1.039 49 S CB 0.471 63.687 63.200 0.027 0.000 0.902 49 S HN 0.310 nan 8.310 nan 0.000 0.516 50 H N 0.439 119.528 119.070 0.031 0.000 2.928 50 H HA 0.386 4.942 4.556 -0.000 0.000 0.338 50 H C 1.274 176.622 175.328 0.033 0.000 1.047 50 H CA 1.302 57.374 56.048 0.040 0.000 1.435 50 H CB -0.117 29.664 29.762 0.031 0.000 1.428 50 H HN 0.780 nan 8.280 nan 0.000 0.590 51 G N 2.870 111.371 108.800 -0.498 0.000 2.194 51 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.236 51 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.236 51 G C 0.498 175.308 174.900 -0.150 0.000 0.987 51 G CA 0.291 45.166 45.100 -0.375 0.000 0.635 51 G HN 0.921 nan 8.290 nan 0.000 0.520 52 S N 0.813 116.465 115.700 -0.080 0.000 2.575 52 S HA 0.463 4.933 4.470 -0.000 0.000 0.295 52 S C 1.900 176.475 174.600 -0.042 0.000 1.267 52 S CA 0.812 58.986 58.200 -0.043 0.000 1.074 52 S CB 0.821 64.018 63.200 -0.006 0.000 0.829 52 S HN 1.680 nan 8.310 nan 0.000 0.497 53 A N 4.908 127.695 122.820 -0.056 0.000 1.972 53 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 53 A C 2.136 179.679 177.584 -0.068 0.000 1.169 53 A CA 1.503 53.509 52.037 -0.052 0.000 0.635 53 A CB -0.535 18.432 19.000 -0.056 0.000 0.810 53 A HN 0.953 nan 8.150 nan 0.000 0.446 54 Q N -0.565 119.153 119.800 -0.138 0.000 2.124 54 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 54 Q C 2.089 178.034 176.000 -0.092 0.000 0.977 54 Q CA 1.653 57.274 55.803 -0.303 0.000 0.850 54 Q CB -0.280 28.078 28.738 -0.633 0.000 0.901 54 Q HN 0.527 nan 8.270 nan 0.000 0.429 55 V N 1.277 121.240 119.914 0.082 0.000 2.453 55 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 55 V C 1.941 178.154 176.094 0.199 0.000 1.048 55 V CA 1.615 64.076 62.300 0.269 0.000 1.049 55 V CB -0.379 31.587 31.823 0.239 0.000 0.672 55 V HN 0.302 nan 8.190 nan 0.000 0.457 56 K N 0.714 121.170 120.400 0.095 0.000 2.057 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 56 K C 2.260 178.906 176.600 0.077 0.000 1.049 56 K CA 1.562 57.890 56.287 0.068 0.000 0.931 56 K CB -0.622 31.890 32.500 0.021 0.000 0.714 56 K HN 0.523 nan 8.250 nan 0.000 0.440 57 G N 0.449 109.293 108.800 0.074 0.000 2.421 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 57 G C 1.289 176.278 174.900 0.148 0.000 1.143 57 G CA 0.838 45.985 45.100 0.078 0.000 0.784 57 G HN 0.320 nan 8.290 nan 0.000 0.541 58 H N 0.567 119.733 119.070 0.160 0.000 2.395 58 H HA 0.079 4.634 4.556 -0.001 0.000 0.299 58 H C 2.676 178.124 175.328 0.200 0.000 1.070 58 H CA 1.593 57.799 56.048 0.264 0.000 1.356 58 H CB -0.413 29.643 29.762 0.490 0.000 1.401 58 H HN 0.205 nan 8.280 nan 0.000 0.524 59 G N 0.261 109.138 108.800 0.129 0.000 2.442 59 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 59 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 59 G C 1.754 176.668 174.900 0.022 0.000 1.141 59 G CA 1.066 46.201 45.100 0.058 0.000 0.763 59 G HN 0.364 nan 8.290 nan 0.000 0.554 60 K N 0.909 121.326 120.400 0.029 0.000 2.057 60 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 60 K C 2.398 179.008 176.600 0.016 0.000 1.049 60 K CA 1.304 57.605 56.287 0.022 0.000 0.931 60 K CB -0.180 32.331 32.500 0.019 0.000 0.714 60 K HN 0.243 nan 8.250 nan 0.000 0.440 61 K N -0.138 120.252 120.400 -0.017 0.000 2.097 61 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 61 K C 2.019 178.603 176.600 -0.028 0.000 1.050 61 K CA 1.288 57.565 56.287 -0.017 0.000 0.938 61 K CB -0.145 32.339 32.500 -0.025 0.000 0.718 61 K HN -0.020 nan 8.250 nan 0.000 0.442 62 V N 1.765 121.614 119.914 -0.108 0.000 2.295 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 62 V C 2.473 178.613 176.094 0.077 0.000 1.049 62 V CA 2.087 64.370 62.300 -0.028 0.000 1.024 62 V CB -0.732 31.060 31.823 -0.052 0.000 0.648 62 V HN 0.340 nan 8.190 nan 0.000 0.447 63 A N 0.042 122.935 122.820 0.121 0.000 1.883 63 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 63 A C 2.006 179.746 177.584 0.260 0.000 1.186 63 A CA 2.139 54.324 52.037 0.246 0.000 0.624 63 A CB -0.740 18.377 19.000 0.195 0.000 0.822 63 A HN 0.572 nan 8.150 nan 0.000 0.444 64 D N 0.090 120.585 120.400 0.159 0.000 2.149 64 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 64 D C 2.143 178.519 176.300 0.128 0.000 0.990 64 D CA 1.486 55.572 54.000 0.144 0.000 0.839 64 D CB -0.414 40.441 40.800 0.092 0.000 0.948 64 D HN 0.465 nan 8.370 nan 0.000 0.460 65 A N 0.589 123.468 122.820 0.098 0.000 1.969 65 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 65 A C 2.356 179.973 177.584 0.055 0.000 1.169 65 A CA 0.654 52.735 52.037 0.072 0.000 0.635 65 A CB -0.567 18.471 19.000 0.063 0.000 0.810 65 A HN 0.186 nan 8.150 nan 0.000 0.445 66 L N -0.988 120.271 121.223 0.060 0.000 2.240 66 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 66 L C 2.599 179.380 176.870 -0.148 0.000 1.106 66 L CA 1.389 56.194 54.840 -0.058 0.000 0.793 66 L CB -0.595 41.400 42.059 -0.108 0.000 0.927 66 L HN 0.300 nan 8.230 nan 0.000 0.446 67 T N -0.601 114.012 114.554 0.098 0.000 2.821 67 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 67 T C 1.697 176.469 174.700 0.120 0.000 1.046 67 T CA 1.619 63.837 62.100 0.197 0.000 1.139 67 T CB -0.232 68.856 68.868 0.366 0.000 0.871 67 T HN 0.269 nan 8.240 nan 0.000 0.454 68 N N 1.273 120.054 118.700 0.135 0.000 2.270 68 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 68 N C 1.880 177.538 175.510 0.246 0.000 1.016 68 N CA 1.195 54.368 53.050 0.205 0.000 0.870 68 N CB -0.369 38.188 38.487 0.116 0.000 0.979 68 N HN 0.326 nan 8.380 nan 0.000 0.431 69 A N 0.099 122.993 122.820 0.122 0.000 1.877 69 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 69 A C 2.372 180.077 177.584 0.201 0.000 1.186 69 A CA 1.730 53.850 52.037 0.138 0.000 0.620 69 A CB -0.954 18.086 19.000 0.066 0.000 0.822 69 A HN 0.152 nan 8.150 nan 0.000 0.443 70 V N -0.025 119.937 119.914 0.079 0.000 2.237 70 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 70 V C 3.047 179.124 176.094 -0.028 0.000 1.046 70 V CA 1.998 64.247 62.300 -0.085 0.000 1.007 70 V CB -1.415 30.211 31.823 -0.327 0.000 0.638 70 V HN 0.608 nan 8.190 nan 0.000 0.445 71 A N -0.824 121.992 122.820 -0.007 0.000 2.084 71 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 71 A C 1.538 178.897 177.584 -0.375 0.000 1.161 71 A CA 2.032 53.988 52.037 -0.136 0.000 0.653 71 A CB -0.664 18.281 19.000 -0.092 0.000 0.802 71 A HN 0.801 nan 8.150 nan 0.000 0.457 72 H N -2.318 116.771 119.070 0.031 0.000 2.505 72 H HA 0.291 4.846 4.556 -0.001 0.000 0.260 72 H C 1.085 176.437 175.328 0.040 0.000 1.168 72 H CA 0.185 56.251 56.048 0.030 0.000 0.945 72 H CB 0.437 30.214 29.762 0.025 0.000 1.800 72 H HN 0.122 nan 8.280 nan 0.000 0.586 73 V N -0.007 119.958 119.914 0.085 0.000 2.660 73 V HA -0.257 3.863 4.120 -0.000 0.000 0.257 73 V C 0.595 176.739 176.094 0.084 0.000 1.088 73 V CA 2.221 64.589 62.300 0.113 0.000 1.106 73 V CB -0.009 31.867 31.823 0.089 0.000 0.686 73 V HN 0.467 nan 8.190 nan 0.000 0.481 74 D N -0.571 119.864 120.400 0.060 0.000 2.460 74 D HA 0.189 4.829 4.640 -0.000 0.000 0.229 74 D C 0.194 176.527 176.300 0.055 0.000 1.170 74 D CA 0.424 54.452 54.000 0.046 0.000 0.827 74 D CB 0.182 40.999 40.800 0.029 0.000 0.973 74 D HN 0.578 nan 8.370 nan 0.000 0.496 75 D N -0.908 119.539 120.400 0.078 0.000 3.486 75 D HA 0.083 4.722 4.640 -0.000 0.000 0.294 75 D C 1.196 177.538 176.300 0.069 0.000 1.593 75 D CA 0.023 54.068 54.000 0.075 0.000 0.776 75 D CB -0.037 40.825 40.800 0.105 0.000 1.353 75 D HN -0.095 nan 8.370 nan 0.000 0.608 76 M N 0.091 119.722 119.600 0.052 0.000 2.065 76 M HA -0.033 4.447 4.480 -0.000 0.000 0.259 76 M C -0.888 175.400 176.300 -0.019 0.000 1.069 76 M CA 1.992 57.303 55.300 0.018 0.000 1.110 76 M CB -1.024 31.566 32.600 -0.016 0.000 1.328 76 M HN 0.100 nan 8.290 nan 0.000 0.405 77 P HA -0.210 nan 4.420 nan 0.000 0.216 77 P C 0.905 178.191 177.300 -0.023 0.000 1.157 77 P CA 1.492 64.574 63.100 -0.029 0.000 0.880 77 P CB -0.348 31.339 31.700 -0.022 0.000 0.791 78 N N -0.809 117.881 118.700 -0.017 0.000 2.142 78 N HA -0.133 4.606 4.740 -0.000 0.000 0.186 78 N C 1.631 177.109 175.510 -0.052 0.000 1.023 78 N CA 1.185 54.221 53.050 -0.023 0.000 0.852 78 N CB -0.271 38.208 38.487 -0.014 0.000 0.998 78 N HN -0.032 nan 8.380 nan 0.000 0.424 79 A N 0.977 123.751 122.820 -0.077 0.000 1.969 79 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 79 A C 1.872 179.400 177.584 -0.094 0.000 1.169 79 A CA 0.774 52.716 52.037 -0.159 0.000 0.635 79 A CB -0.258 18.609 19.000 -0.223 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.445 80 L N -0.865 120.327 121.223 -0.052 0.000 2.700 80 L HA 0.116 4.456 4.340 -0.000 0.000 0.234 80 L C 2.198 179.065 176.870 -0.006 0.000 1.156 80 L CA 0.305 55.129 54.840 -0.027 0.000 0.946 80 L CB 0.100 42.133 42.059 -0.043 0.000 1.216 80 L HN 0.381 nan 8.230 nan 0.000 0.493 81 S N 0.728 116.423 115.700 -0.009 0.000 2.383 81 S HA -0.205 4.264 4.470 -0.000 0.000 0.229 81 S C 2.094 176.714 174.600 0.033 0.000 1.030 81 S CA 1.700 59.905 58.200 0.009 0.000 1.002 81 S CB 0.161 63.363 63.200 0.003 0.000 0.829 81 S HN 0.543 nan 8.310 nan 0.000 0.467 82 A N 0.552 123.393 122.820 0.034 0.000 1.975 82 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 82 A C 2.101 179.735 177.584 0.084 0.000 1.170 82 A CA 0.551 52.619 52.037 0.051 0.000 0.656 82 A CB -0.453 18.571 19.000 0.039 0.000 0.821 82 A HN 0.537 nan 8.150 nan 0.000 0.449 83 L N -0.596 120.687 121.223 0.100 0.000 2.156 83 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 83 L C 2.872 179.899 176.870 0.262 0.000 1.095 83 L CA 1.419 56.378 54.840 0.199 0.000 0.770 83 L CB -0.202 41.969 42.059 0.188 0.000 0.914 83 L HN 0.539 nan 8.230 nan 0.000 0.439 84 S N -0.317 115.458 115.700 0.125 0.000 2.368 84 S HA -0.183 4.286 4.470 -0.000 0.000 0.224 84 S C 1.564 176.207 174.600 0.072 0.000 1.029 84 S CA 1.372 59.625 58.200 0.090 0.000 0.988 84 S CB -0.089 63.123 63.200 0.021 0.000 0.838 84 S HN 0.392 nan 8.310 nan 0.000 0.462 85 D N 1.146 121.584 120.400 0.064 0.000 2.144 85 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 85 D C 1.901 178.214 176.300 0.022 0.000 0.984 85 D CA 0.819 54.855 54.000 0.061 0.000 0.834 85 D CB -0.521 40.353 40.800 0.124 0.000 0.955 85 D HN 0.358 nan 8.370 nan 0.000 0.465 86 L N 0.420 121.674 121.223 0.053 0.000 2.017 86 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 86 L C 1.948 178.765 176.870 -0.089 0.000 1.073 86 L CA 1.931 56.761 54.840 -0.017 0.000 0.745 86 L CB -0.455 41.581 42.059 -0.038 0.000 0.894 86 L HN 0.042 nan 8.230 nan 0.000 0.432 87 H N -1.170 117.907 119.070 0.012 0.000 2.436 87 H HA 0.153 4.708 4.556 -0.000 0.000 0.294 87 H C 2.099 177.282 175.328 -0.242 0.000 1.048 87 H CA 1.046 57.123 56.048 0.048 0.000 1.353 87 H CB -0.234 29.712 29.762 0.307 0.000 1.414 87 H HN 0.473 nan 8.280 nan 0.000 0.536 88 A N 0.291 122.895 122.820 -0.359 0.000 1.872 88 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 88 A C 1.399 178.483 177.584 -0.833 0.000 1.187 88 A CA 1.476 52.897 52.037 -1.026 0.000 0.614 88 A CB -0.110 18.336 19.000 -0.924 0.000 0.826 88 A HN 0.440 nan 8.150 nan 0.000 0.442 89 H N -2.028 116.921 119.070 -0.201 0.000 2.750 89 H HA 0.214 4.770 4.556 -0.000 0.000 0.263 89 H C 1.678 176.941 175.328 -0.107 0.000 0.964 89 H CA 1.075 57.039 56.048 -0.139 0.000 1.205 89 H CB 0.466 30.177 29.762 -0.084 0.000 1.454 89 H HN 0.549 nan 8.280 nan 0.000 0.503 90 K N 0.787 121.174 120.400 -0.022 0.000 2.309 90 K HA 0.138 4.458 4.320 -0.000 0.000 0.210 90 K C 1.810 178.372 176.600 -0.062 0.000 1.114 90 K CA 0.045 56.312 56.287 -0.033 0.000 0.912 90 K CB 0.444 32.923 32.500 -0.034 0.000 1.198 90 K HN 0.009 nan 8.250 nan 0.000 0.471 91 L N 0.912 122.076 121.223 -0.098 0.000 2.072 91 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 91 L C 0.612 177.479 176.870 -0.005 0.000 1.079 91 L CA 0.751 55.543 54.840 -0.081 0.000 0.752 91 L CB -0.243 41.710 42.059 -0.177 0.000 0.906 91 L HN 0.270 nan 8.230 nan 0.000 0.436 92 R N -0.461 120.007 120.500 -0.053 0.000 3.422 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.267 92 R C -0.576 175.840 176.300 0.193 0.000 1.074 92 R CA -0.185 55.896 56.100 -0.033 0.000 0.718 92 R CB -2.029 28.261 30.300 -0.018 0.000 1.157 92 R HN 0.078 nan 8.270 nan 0.000 0.440 93 V N 1.272 121.309 119.914 0.206 0.000 2.572 93 V HA -0.014 4.106 4.120 -0.000 0.000 0.291 93 V C 1.200 177.459 176.094 0.276 0.000 1.039 93 V CA -0.096 62.184 62.300 -0.034 0.000 1.055 93 V CB 1.201 32.908 31.823 -0.194 0.000 0.969 93 V HN 0.205 nan 8.190 nan 0.000 0.482 94 D N 6.712 127.273 120.400 0.269 0.000 2.531 94 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 94 D C -1.482 174.925 176.300 0.178 0.000 1.144 94 D CA -0.963 53.190 54.000 0.255 0.000 0.869 94 D CB 1.683 42.631 40.800 0.247 0.000 1.160 94 D HN 0.292 nan 8.370 nan 0.000 0.484 95 P HA -0.211 nan 4.420 nan 0.000 0.218 95 P C 1.543 178.910 177.300 0.113 0.000 1.150 95 P CA 1.143 64.240 63.100 -0.006 0.000 0.841 95 P CB 0.049 31.630 31.700 -0.199 0.000 0.784 96 V N -2.670 117.279 119.914 0.059 0.000 2.568 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 96 V C 1.724 177.819 176.094 0.003 0.000 1.072 96 V CA 2.004 64.319 62.300 0.024 0.000 1.084 96 V CB -1.384 30.450 31.823 0.017 0.000 0.676 96 V HN 0.142 nan 8.190 nan 0.000 0.469 97 N N -0.073 118.629 118.700 0.003 0.000 2.416 97 N HA 0.041 4.780 4.740 -0.000 0.000 0.177 97 N C 1.561 176.950 175.510 -0.201 0.000 1.036 97 N CA 1.383 54.362 53.050 -0.118 0.000 0.901 97 N CB -0.241 38.132 38.487 -0.190 0.000 0.976 97 N HN 0.580 nan 8.380 nan 0.000 0.444 98 F N 2.330 122.204 119.950 -0.127 0.000 2.269 98 F HA -0.124 4.403 4.527 -0.001 0.000 0.301 98 F C 2.378 178.112 175.800 -0.110 0.000 1.082 98 F CA 1.025 58.948 58.000 -0.127 0.000 1.360 98 F CB -0.081 38.820 39.000 -0.164 0.000 1.041 98 F HN 0.133 nan 8.300 nan 0.000 0.512 99 K N 0.288 120.710 120.400 0.036 0.000 2.228 99 K HA -0.022 4.297 4.320 -0.000 0.000 0.202 99 K C 1.667 178.226 176.600 -0.069 0.000 1.051 99 K CA 1.165 57.443 56.287 -0.014 0.000 0.960 99 K CB -0.505 31.972 32.500 -0.039 0.000 0.743 99 K HN 0.285 nan 8.250 nan 0.000 0.458 100 L N 0.606 121.719 121.223 -0.183 0.000 2.072 100 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 100 L C 2.429 179.250 176.870 -0.082 0.000 1.079 100 L CA 0.345 54.976 54.840 -0.349 0.000 0.752 100 L CB -0.462 41.244 42.059 -0.588 0.000 0.906 100 L HN 0.160 nan 8.230 nan 0.000 0.436 101 L N -0.581 120.591 121.223 -0.085 0.000 2.109 101 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 101 L C 2.539 179.413 176.870 0.007 0.000 1.086 101 L CA 1.612 56.419 54.840 -0.054 0.000 0.760 101 L CB -0.493 41.495 42.059 -0.119 0.000 0.910 101 L HN 0.039 nan 8.230 nan 0.000 0.437 102 S N -1.099 114.618 115.700 0.029 0.000 2.370 102 S HA -0.271 4.198 4.470 -0.000 0.000 0.226 102 S C 1.943 176.605 174.600 0.104 0.000 1.033 102 S CA 1.489 59.730 58.200 0.069 0.000 1.011 102 S CB -0.618 62.624 63.200 0.069 0.000 0.852 102 S HN 0.743 nan 8.310 nan 0.000 0.457 103 H N 0.782 119.878 119.070 0.043 0.000 2.321 103 H HA -0.062 4.493 4.556 -0.000 0.000 0.300 103 H C 2.138 177.519 175.328 0.088 0.000 1.087 103 H CA 1.697 57.793 56.048 0.080 0.000 1.319 103 H CB -0.822 28.992 29.762 0.086 0.000 1.379 103 H HN 0.384 nan 8.280 nan 0.000 0.501 104 C N 0.214 119.478 119.300 -0.061 0.000 2.422 104 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 104 C C 2.790 177.716 174.990 -0.105 0.000 1.305 104 C CA 0.480 59.432 59.018 -0.110 0.000 1.757 104 C CB -1.062 26.676 27.740 -0.003 0.000 1.962 104 C HN 0.524 nan 8.230 nan 0.000 0.499 105 L N -0.022 121.182 121.223 -0.032 0.000 2.093 105 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 105 L C 2.353 179.206 176.870 -0.029 0.000 1.085 105 L CA 1.524 56.376 54.840 0.020 0.000 0.755 105 L CB -1.494 40.633 42.059 0.114 0.000 0.904 105 L HN 0.239 nan 8.230 nan 0.000 0.435 106 L N -1.013 120.180 121.223 -0.051 0.000 2.046 106 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 106 L C 2.490 179.159 176.870 -0.335 0.000 1.077 106 L CA 1.285 56.068 54.840 -0.096 0.000 0.747 106 L CB -0.577 41.496 42.059 0.023 0.000 0.896 106 L HN -0.009 nan 8.230 nan 0.000 0.432 107 V N -1.302 118.407 119.914 -0.340 0.000 2.515 107 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 107 V C 2.365 178.254 176.094 -0.342 0.000 1.058 107 V CA 2.035 64.116 62.300 -0.365 0.000 1.064 107 V CB -0.889 30.726 31.823 -0.346 0.000 0.675 107 V HN 0.482 nan 8.190 nan 0.000 0.461 108 T N 0.336 114.738 114.554 -0.254 0.000 2.812 108 T HA -0.032 4.317 4.350 -0.000 0.000 0.264 108 T C 1.881 176.412 174.700 -0.281 0.000 1.042 108 T CA 1.257 63.242 62.100 -0.193 0.000 1.140 108 T CB -0.201 68.601 68.868 -0.110 0.000 0.870 108 T HN 0.295 nan 8.240 nan 0.000 0.445 109 L N 0.831 121.852 121.223 -0.337 0.000 2.056 109 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 109 L C 3.092 179.601 176.870 -0.601 0.000 1.078 109 L CA 1.169 55.778 54.840 -0.384 0.000 0.749 109 L CB -0.739 41.197 42.059 -0.204 0.000 0.901 109 L HN 0.234 nan 8.230 nan 0.000 0.433 110 A N 0.257 122.483 122.820 -0.990 0.000 1.908 110 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 110 A C 2.480 179.758 177.584 -0.509 0.000 1.181 110 A CA 1.841 53.218 52.037 -1.100 0.000 0.627 110 A CB -0.673 17.726 19.000 -1.001 0.000 0.818 110 A HN 0.411 nan 8.150 nan 0.000 0.445 111 A N -1.692 120.851 122.820 -0.460 0.000 2.066 111 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 111 A C 1.765 179.003 177.584 -0.577 0.000 1.157 111 A CA 1.690 53.454 52.037 -0.454 0.000 0.670 111 A CB -0.584 18.124 19.000 -0.487 0.000 0.804 111 A HN 0.705 nan 8.150 nan 0.000 0.453 112 H N -1.840 116.998 119.070 -0.386 0.000 2.750 112 H HA 0.401 4.956 4.556 -0.000 0.000 0.263 112 H C 0.007 175.188 175.328 -0.245 0.000 0.964 112 H CA 0.146 55.974 56.048 -0.366 0.000 1.205 112 H CB 0.494 29.841 29.762 -0.693 0.000 1.454 112 H HN 0.249 nan 8.280 nan 0.000 0.503 113 L N 3.092 124.242 121.223 -0.121 0.000 2.599 113 L HA 0.213 4.553 4.340 -0.000 0.000 0.241 113 L C -1.548 175.324 176.870 0.004 0.000 1.207 113 L CA -1.286 53.535 54.840 -0.032 0.000 0.987 113 L CB 1.215 43.278 42.059 0.008 0.000 1.318 113 L HN 0.114 nan 8.230 nan 0.000 0.458 114 P HA -0.240 nan 4.420 nan 0.000 0.215 114 P C 1.281 178.609 177.300 0.046 0.000 1.157 114 P CA 1.654 64.758 63.100 0.007 0.000 0.874 114 P CB 0.546 32.233 31.700 -0.021 0.000 0.790 115 A N 0.446 123.287 122.820 0.036 0.000 1.970 115 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 115 A C 2.036 179.656 177.584 0.060 0.000 1.170 115 A CA 1.139 53.200 52.037 0.041 0.000 0.645 115 A CB -0.624 18.391 19.000 0.026 0.000 0.816 115 A HN 0.226 nan 8.150 nan 0.000 0.447 116 E N -1.109 119.139 120.200 0.081 0.000 2.400 116 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 116 E C 0.099 176.789 176.600 0.150 0.000 1.012 116 E CA -0.088 56.369 56.400 0.095 0.000 0.875 116 E CB -0.475 29.275 29.700 0.084 0.000 0.859 116 E HN 0.462 nan 8.360 nan 0.000 0.498 117 F N 3.326 123.280 119.950 0.005 0.000 2.640 117 F HA 0.203 4.730 4.527 -0.000 0.000 0.354 117 F C 0.140 175.964 175.800 0.041 0.000 1.213 117 F CA -0.259 57.748 58.000 0.013 0.000 1.314 117 F CB -0.283 38.698 39.000 -0.031 0.000 1.679 117 F HN -0.306 nan 8.300 nan 0.000 0.622 118 T N 3.542 118.038 114.554 -0.097 0.000 2.788 118 T HA 0.110 4.460 4.350 -0.000 0.000 0.287 118 T C -1.233 173.345 174.700 -0.204 0.000 1.007 118 T CA -0.972 61.067 62.100 -0.102 0.000 1.005 118 T CB 1.241 70.080 68.868 -0.047 0.000 1.012 118 T HN 0.149 nan 8.240 nan 0.000 0.530 119 P HA -0.030 nan 4.420 nan 0.000 0.215 119 P C 1.109 178.320 177.300 -0.148 0.000 1.153 119 P CA 0.967 63.981 63.100 -0.143 0.000 0.853 119 P CB -0.034 31.611 31.700 -0.092 0.000 0.788 120 A N -0.787 121.972 122.820 -0.101 0.000 1.930 120 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 120 A C 2.327 179.872 177.584 -0.065 0.000 1.175 120 A CA 1.475 53.468 52.037 -0.074 0.000 0.627 120 A CB -1.555 17.418 19.000 -0.045 0.000 0.815 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.475 119.390 119.914 -0.081 0.000 2.453 121 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 121 V C 2.530 178.584 176.094 -0.066 0.000 1.048 121 V CA 2.087 64.358 62.300 -0.047 0.000 1.049 121 V CB -0.863 30.945 31.823 -0.026 0.000 0.672 121 V HN 0.810 nan 8.190 nan 0.000 0.457 122 H N 1.246 120.052 119.070 -0.441 0.000 2.387 122 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 122 H C 2.137 177.390 175.328 -0.126 0.000 1.090 122 H CA 1.955 57.690 56.048 -0.521 0.000 1.332 122 H CB -0.235 29.008 29.762 -0.864 0.000 1.386 122 H HN 0.353 nan 8.280 nan 0.000 0.516 123 A N -0.330 122.475 122.820 -0.024 0.000 1.897 123 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 123 A C 2.743 180.358 177.584 0.053 0.000 1.181 123 A CA 1.523 53.544 52.037 -0.028 0.000 0.620 123 A CB -0.610 18.341 19.000 -0.082 0.000 0.821 123 A HN 0.477 nan 8.150 nan 0.000 0.443 124 S N -0.069 115.661 115.700 0.049 0.000 2.423 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 124 S C 1.763 176.448 174.600 0.141 0.000 1.014 124 S CA 1.089 59.333 58.200 0.074 0.000 0.965 124 S CB -0.368 62.858 63.200 0.043 0.000 0.785 124 S HN 0.486 nan 8.310 nan 0.000 0.495 125 L N 1.092 122.418 121.223 0.173 0.000 2.056 125 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 125 L C 2.415 179.460 176.870 0.292 0.000 1.078 125 L CA 1.346 56.341 54.840 0.258 0.000 0.749 125 L CB -0.542 41.703 42.059 0.309 0.000 0.901 125 L HN 0.222 nan 8.230 nan 0.000 0.433 126 D N 0.268 120.826 120.400 0.263 0.000 2.104 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 126 D C 2.177 178.568 176.300 0.152 0.000 0.994 126 D CA 1.431 55.561 54.000 0.217 0.000 0.830 126 D CB 0.144 41.069 40.800 0.207 0.000 0.959 126 D HN 0.079 nan 8.370 nan 0.000 0.452 127 K N -0.860 119.620 120.400 0.133 0.000 2.032 127 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 127 K C 2.135 178.802 176.600 0.111 0.000 1.048 127 K CA 1.190 57.534 56.287 0.095 0.000 0.927 127 K CB -0.415 32.135 32.500 0.083 0.000 0.712 127 K HN 0.200 nan 8.250 nan 0.000 0.441 128 F N 1.831 121.787 119.950 0.010 0.000 2.095 128 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 128 F C 1.730 177.513 175.800 -0.028 0.000 1.104 128 F CA 1.420 59.410 58.000 -0.017 0.000 1.232 128 F CB -0.328 38.658 39.000 -0.023 0.000 0.987 128 F HN -0.101 nan 8.300 nan 0.000 0.475 129 L N 0.041 121.225 121.223 -0.066 0.000 2.093 129 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 129 L C 2.790 179.571 176.870 -0.148 0.000 1.085 129 L CA 1.061 55.799 54.840 -0.170 0.000 0.755 129 L CB -1.171 40.912 42.059 0.040 0.000 0.904 129 L HN 0.287 nan 8.230 nan 0.000 0.435 130 A N 0.073 122.850 122.820 -0.072 0.000 1.969 130 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 130 A C 2.522 180.025 177.584 -0.136 0.000 1.169 130 A CA 1.842 53.833 52.037 -0.077 0.000 0.635 130 A CB -0.519 18.462 19.000 -0.032 0.000 0.810 130 A HN 0.522 nan 8.150 nan 0.000 0.445 131 S N -0.606 114.994 115.700 -0.167 0.000 2.387 131 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 131 S C 1.741 176.181 174.600 -0.267 0.000 1.026 131 S CA 1.135 59.225 58.200 -0.184 0.000 0.972 131 S CB -0.828 62.291 63.200 -0.135 0.000 0.814 131 S HN 0.203 nan 8.310 nan 0.000 0.477 132 V N 2.407 122.078 119.914 -0.404 0.000 2.287 132 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 132 V C 2.906 178.829 176.094 -0.285 0.000 1.053 132 V CA 2.247 64.310 62.300 -0.395 0.000 1.027 132 V CB -1.185 30.317 31.823 -0.535 0.000 0.646 132 V HN 0.561 nan 8.190 nan 0.000 0.447 133 S N -0.534 115.018 115.700 -0.247 0.000 2.370 133 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 133 S C 2.052 176.385 174.600 -0.446 0.000 1.033 133 S CA 2.047 60.063 58.200 -0.307 0.000 1.011 133 S CB -0.467 62.639 63.200 -0.156 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 2.041 116.410 114.554 -0.308 0.000 2.708 134 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 134 T C 1.961 176.504 174.700 -0.262 0.000 1.037 134 T CA 1.334 63.272 62.100 -0.270 0.000 1.146 134 T CB -0.458 68.302 68.868 -0.180 0.000 0.865 134 T HN 0.183 nan 8.240 nan 0.000 0.435 135 V N 1.602 121.380 119.914 -0.227 0.000 2.255 135 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 135 V C 2.448 178.413 176.094 -0.215 0.000 1.051 135 V CA 1.584 63.775 62.300 -0.181 0.000 1.018 135 V CB -0.660 31.073 31.823 -0.150 0.000 0.641 135 V HN 0.451 nan 8.190 nan 0.000 0.445 136 L N 0.601 121.642 121.223 -0.304 0.000 2.450 136 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 136 L C 2.053 178.700 176.870 -0.372 0.000 1.149 136 L CA 1.684 56.335 54.840 -0.315 0.000 0.816 136 L CB -0.675 41.153 42.059 -0.386 0.000 0.932 136 L HN 0.620 nan 8.230 nan 0.000 0.449 137 T N -6.116 108.125 114.554 -0.521 0.000 3.084 137 T HA 0.042 4.391 4.350 -0.000 0.000 0.270 137 T C 1.640 176.175 174.700 -0.275 0.000 1.008 137 T CA 0.350 62.074 62.100 -0.628 0.000 0.900 137 T CB 0.200 68.444 68.868 -1.039 0.000 1.084 137 T HN 0.260 nan 8.240 nan 0.000 0.538 138 S N 1.654 117.260 115.700 -0.157 0.000 2.474 138 S HA 0.069 4.539 4.470 -0.000 0.000 0.235 138 S C 1.443 176.047 174.600 0.007 0.000 0.997 138 S CA 0.221 58.372 58.200 -0.082 0.000 0.949 138 S CB -0.416 62.737 63.200 -0.078 0.000 0.766 138 S HN 0.549 nan 8.310 nan 0.000 0.517 139 K N -0.607 119.832 120.400 0.065 0.000 2.414 139 K HA 0.295 4.614 4.320 -0.000 0.000 0.204 139 K C 0.252 176.887 176.600 0.058 0.000 1.026 139 K CA -0.272 56.053 56.287 0.062 0.000 1.108 139 K CB 0.074 32.589 32.500 0.025 0.000 0.855 139 K HN 0.203 nan 8.250 nan 0.000 0.517 140 Y N 1.987 122.215 120.300 -0.120 0.000 2.256 140 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 140 Y C 1.036 176.929 175.900 -0.013 0.000 1.155 140 Y CA 0.992 59.033 58.100 -0.099 0.000 1.203 140 Y CB 0.055 38.471 38.460 -0.074 0.000 0.980 140 Y HN 0.134 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.592 120.500 0.154 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.166 56.100 0.110 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535