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 3p4r_1_P DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 4.717 125.288 120.570 0.002 0.000 2.826 1 I HA 0.084 4.255 4.170 0.000 0.000 0.295 1 I C 0.739 176.856 176.117 0.001 0.000 1.213 1 I CA -0.012 61.289 61.300 0.001 0.000 1.436 1 I CB -0.533 37.466 38.000 -0.002 0.000 1.348 1 I HN 0.641 nan 8.210 nan 0.000 0.570 2 N N 9.976 128.678 118.700 0.002 0.000 2.415 2 N HA 0.118 4.858 4.740 0.000 0.000 0.248 2 N C -1.679 173.831 175.510 0.000 0.000 1.271 2 N CA -0.867 52.184 53.050 0.003 0.000 0.913 2 N CB 0.605 39.095 38.487 0.005 0.000 1.129 2 N HN 0.364 nan 8.380 nan 0.000 0.444 3 P HA 0.017 nan 4.420 nan 0.000 0.217 3 P C -0.465 176.834 177.300 -0.002 0.000 1.151 3 P CA 1.004 64.104 63.100 -0.000 0.000 0.828 3 P CB 0.238 31.939 31.700 0.001 0.000 0.788 4 N N -0.589 118.110 118.700 -0.001 0.000 2.697 4 N HA 0.291 5.031 4.740 0.000 0.000 0.271 4 N C -2.976 172.534 175.510 -0.000 0.000 1.149 4 N CA -1.243 51.806 53.050 -0.002 0.000 0.939 4 N CB 1.452 39.938 38.487 -0.001 0.000 1.534 4 N HN -0.125 nan 8.380 nan 0.000 0.556 5 P HA 0.490 nan 4.420 nan 0.000 0.284 5 P C -1.098 176.202 177.300 0.000 0.000 1.287 5 P CA -0.633 62.467 63.100 0.000 0.000 0.824 5 P CB 1.028 32.727 31.700 -0.002 0.000 1.180 6 K N 0.131 120.534 120.400 0.005 0.000 2.234 6 K HA 0.394 4.714 4.320 0.000 0.000 0.282 6 K C 0.325 176.926 176.600 0.002 0.000 1.039 6 K CA -0.628 55.663 56.287 0.006 0.000 0.928 6 K CB 0.706 33.214 32.500 0.014 0.000 1.039 6 K HN 0.255 nan 8.250 nan 0.000 0.470 7 R N 1.641 122.139 120.500 -0.004 0.000 2.566 7 R HA -0.055 4.285 4.340 0.000 0.000 0.273 7 R C -0.087 176.210 176.300 -0.005 0.000 0.981 7 R CA 0.412 56.505 56.100 -0.011 0.000 1.091 7 R CB 0.375 30.667 30.300 -0.015 0.000 0.924 7 R HN 0.716 nan 8.270 nan 0.000 0.411 8 S N 1.474 117.168 115.700 -0.010 0.000 2.632 8 S HA 0.080 4.550 4.470 0.000 0.000 0.271 8 S C 0.191 174.790 174.600 -0.001 0.000 1.260 8 S CA -0.792 57.410 58.200 0.005 0.000 1.010 8 S CB 1.326 64.528 63.200 0.004 0.000 0.965 8 S HN 0.681 nan 8.310 nan 0.000 0.534 9 D N 1.550 121.963 120.400 0.023 0.000 2.289 9 D HA 0.052 4.692 4.640 0.000 0.000 0.207 9 D C 1.644 177.945 176.300 0.001 0.000 0.966 9 D CA 0.511 54.506 54.000 -0.008 0.000 0.868 9 D CB -0.030 40.791 40.800 0.036 0.000 0.943 9 D HN 0.709 nan 8.370 nan 0.000 0.514 10 E N 0.547 120.810 120.200 0.105 0.000 2.187 10 E HA -0.161 4.189 4.350 0.000 0.000 0.199 10 E C -0.904 175.809 176.600 0.188 0.000 1.004 10 E CA 1.305 57.836 56.400 0.218 0.000 0.813 10 E CB -0.488 29.316 29.700 0.173 0.000 0.736 10 E HN 0.254 nan 8.360 nan 0.000 0.468 11 P HA -0.160 nan 4.420 nan 0.000 0.221 11 P C 1.235 178.600 177.300 0.109 0.000 1.145 11 P CA 1.338 64.504 63.100 0.110 0.000 0.795 11 P CB -0.115 31.590 31.700 0.008 0.000 0.775 12 V N -3.066 116.783 119.914 -0.108 0.000 2.302 12 V HA -0.168 3.952 4.120 0.000 0.000 0.243 12 V C 2.260 178.229 176.094 -0.208 0.000 1.036 12 V CA 1.512 63.645 62.300 -0.278 0.000 1.020 12 V CB -2.027 29.434 31.823 -0.604 0.000 0.657 12 V HN -0.096 nan 8.190 nan 0.000 0.453 13 F N -0.367 119.588 119.950 0.009 0.000 2.134 13 F HA -0.084 4.443 4.527 0.000 0.000 0.299 13 F C 2.313 178.378 175.800 0.441 0.000 1.097 13 F CA 1.443 59.512 58.000 0.116 0.000 1.264 13 F CB -1.066 37.866 39.000 -0.114 0.000 1.001 13 F HN 0.230 nan 8.300 nan 0.000 0.479 14 W N 1.326 122.871 121.300 0.410 0.000 2.358 14 W HA -0.045 4.616 4.660 0.001 0.000 0.303 14 W C 2.527 179.185 176.519 0.231 0.000 1.208 14 W CA 2.058 59.574 57.345 0.285 0.000 1.274 14 W CB -0.947 28.611 29.460 0.163 0.000 1.138 14 W HN 0.035 nan 8.180 nan 0.000 0.515 15 G N 0.809 109.771 108.800 0.269 0.000 2.491 15 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 15 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 15 G C 1.532 176.397 174.900 -0.058 0.000 1.180 15 G CA 1.558 46.681 45.100 0.039 0.000 0.774 15 G HN 0.323 nan 8.290 nan 0.000 0.562 16 L N -0.642 120.571 121.223 -0.016 0.000 1.955 16 L HA -0.043 4.297 4.340 0.000 0.000 0.213 16 L C 2.612 179.508 176.870 0.044 0.000 1.072 16 L CA 1.654 56.458 54.840 -0.059 0.000 0.755 16 L CB -0.726 41.235 42.059 -0.163 0.000 0.888 16 L HN 0.278 nan 8.230 nan 0.000 0.432 17 F N 1.071 121.048 119.950 0.046 0.000 2.176 17 F HA -0.231 4.296 4.527 0.000 0.000 0.301 17 F C 2.006 177.688 175.800 -0.197 0.000 1.071 17 F CA 1.502 59.483 58.000 -0.031 0.000 1.289 17 F CB -0.673 38.219 39.000 -0.180 0.000 1.028 17 F HN 0.016 nan 8.300 nan 0.000 0.494 18 G N -0.088 108.552 108.800 -0.267 0.000 2.453 18 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 18 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 18 G C 1.860 176.571 174.900 -0.316 0.000 1.201 18 G CA 1.085 45.918 45.100 -0.444 0.000 0.784 18 G HN 0.644 nan 8.290 nan 0.000 0.545 19 A N 0.910 123.610 122.820 -0.200 0.000 1.883 19 A HA 0.103 4.423 4.320 0.000 0.000 0.217 19 A C 2.727 180.260 177.584 -0.085 0.000 1.186 19 A CA 2.318 54.287 52.037 -0.113 0.000 0.624 19 A CB -1.296 17.646 19.000 -0.097 0.000 0.822 19 A HN 0.633 nan 8.150 nan 0.000 0.444 20 G N -0.543 108.189 108.800 -0.114 0.000 2.514 20 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 20 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 20 G C 1.595 176.428 174.900 -0.113 0.000 1.198 20 G CA 1.414 46.468 45.100 -0.077 0.000 0.780 20 G HN 0.820 nan 8.290 nan 0.000 0.565 21 G N 0.020 108.626 108.800 -0.324 0.000 2.448 21 G HA2 -0.131 3.830 3.960 0.000 0.000 0.219 21 G HA3 -0.131 3.830 3.960 0.000 0.000 0.219 21 G C 1.733 176.528 174.900 -0.173 0.000 1.127 21 G CA 1.469 46.370 45.100 -0.331 0.000 0.766 21 G HN 0.411 nan 8.290 nan 0.000 0.552 22 M N -0.311 119.207 119.600 -0.137 0.000 2.098 22 M HA 0.128 4.608 4.480 0.000 0.000 0.262 22 M C 2.163 178.471 176.300 0.013 0.000 1.072 22 M CA 0.996 56.255 55.300 -0.067 0.000 1.133 22 M CB -0.733 31.829 32.600 -0.062 0.000 1.344 22 M HN 0.409 nan 8.290 nan 0.000 0.414 23 W N 0.350 121.578 121.300 -0.121 0.000 2.332 23 W HA -0.256 4.404 4.660 0.000 0.000 0.321 23 W C 2.451 178.915 176.519 -0.091 0.000 1.219 23 W CA 2.610 59.896 57.345 -0.097 0.000 1.277 23 W CB -1.432 27.963 29.460 -0.108 0.000 1.161 23 W HN 0.483 nan 8.180 nan 0.000 0.476 24 S N 0.983 116.842 115.700 0.265 0.000 2.389 24 S HA -0.287 4.184 4.470 0.000 0.000 0.231 24 S C 2.062 176.663 174.600 0.002 0.000 1.052 24 S CA 2.902 61.179 58.200 0.128 0.000 1.053 24 S CB -0.770 62.466 63.200 0.061 0.000 0.886 24 S HN 0.324 nan 8.310 nan 0.000 0.456 25 A N 0.689 123.487 122.820 -0.036 0.000 1.872 25 A HA 0.126 4.446 4.320 0.000 0.000 0.214 25 A C 2.185 179.716 177.584 -0.089 0.000 1.187 25 A CA 1.417 53.418 52.037 -0.061 0.000 0.614 25 A CB -0.725 18.235 19.000 -0.066 0.000 0.826 25 A HN 0.590 nan 8.150 nan 0.000 0.442 26 I N -0.783 119.706 120.570 -0.135 0.000 2.252 26 I HA -0.165 4.005 4.170 0.000 0.000 0.245 26 I C 2.046 178.040 176.117 -0.204 0.000 1.102 26 I CA 1.359 62.555 61.300 -0.174 0.000 1.385 26 I CB -0.021 37.848 38.000 -0.218 0.000 1.064 26 I HN 0.282 nan 8.210 nan 0.000 0.414 27 I N -1.062 119.338 120.570 -0.284 0.000 3.616 27 I HA 0.082 4.252 4.170 0.000 0.000 0.296 27 I C 2.457 178.510 176.117 -0.108 0.000 1.226 27 I CA 0.611 61.742 61.300 -0.282 0.000 1.394 27 I CB -0.268 37.356 38.000 -0.627 0.000 1.171 27 I HN 0.027 nan 8.210 nan 0.000 0.442 28 A N 2.035 124.822 122.820 -0.055 0.000 1.892 28 A HA -0.132 4.189 4.320 0.000 0.000 0.218 28 A C -0.113 177.472 177.584 0.002 0.000 1.188 28 A CA 1.898 53.942 52.037 0.012 0.000 0.631 28 A CB -1.959 17.059 19.000 0.030 0.000 0.822 28 A HN 0.210 nan 8.150 nan 0.000 0.447 29 P HA -0.199 nan 4.420 nan 0.000 0.214 29 P C 1.804 179.098 177.300 -0.010 0.000 1.172 29 P CA 1.688 64.779 63.100 -0.016 0.000 0.925 29 P CB -0.360 31.322 31.700 -0.029 0.000 0.793 30 V N -1.235 118.667 119.914 -0.019 0.000 2.324 30 V HA -0.273 3.847 4.120 0.000 0.000 0.250 30 V C 2.349 178.444 176.094 0.002 0.000 1.060 30 V CA 1.917 64.207 62.300 -0.016 0.000 1.042 30 V CB -0.965 30.840 31.823 -0.030 0.000 0.650 30 V HN 0.028 nan 8.190 nan 0.000 0.450 31 M N -1.004 118.612 119.600 0.026 0.000 2.132 31 M HA -0.063 4.417 4.480 0.000 0.000 0.263 31 M C 2.110 178.432 176.300 0.037 0.000 1.065 31 M CA 1.833 57.166 55.300 0.055 0.000 1.122 31 M CB -1.029 31.633 32.600 0.104 0.000 1.365 31 M HN 0.303 nan 8.290 nan 0.000 0.411 32 I N -0.097 120.489 120.570 0.028 0.000 2.286 32 I HA -0.293 3.877 4.170 0.000 0.000 0.248 32 I C 2.408 178.533 176.117 0.014 0.000 1.115 32 I CA 0.766 62.079 61.300 0.022 0.000 1.392 32 I CB -0.602 37.409 38.000 0.018 0.000 1.065 32 I HN 0.195 nan 8.210 nan 0.000 0.418 33 L N 0.881 122.109 121.223 0.008 0.000 2.017 33 L HA -0.195 4.146 4.340 0.000 0.000 0.208 33 L C 2.326 179.197 176.870 0.002 0.000 1.073 33 L CA 1.895 56.738 54.840 0.005 0.000 0.745 33 L CB -0.458 41.600 42.059 -0.002 0.000 0.894 33 L HN 0.099 nan 8.230 nan 0.000 0.432 34 L N -1.844 119.374 121.223 -0.008 0.000 1.961 34 L HA -0.201 4.139 4.340 0.000 0.000 0.210 34 L C 2.357 179.210 176.870 -0.028 0.000 1.072 34 L CA 1.427 56.248 54.840 -0.030 0.000 0.749 34 L CB -0.813 41.214 42.059 -0.052 0.000 0.889 34 L HN 0.063 nan 8.230 nan 0.000 0.432 35 V N -0.113 119.795 119.914 -0.011 0.000 2.453 35 V HA -0.126 3.994 4.120 0.000 0.000 0.247 35 V C 2.456 178.556 176.094 0.010 0.000 1.048 35 V CA 1.861 64.160 62.300 -0.002 0.000 1.049 35 V CB -1.038 30.798 31.823 0.023 0.000 0.672 35 V HN 0.591 nan 8.190 nan 0.000 0.457 36 G N -0.732 108.077 108.800 0.016 0.000 2.430 36 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 36 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 36 G C 1.417 176.330 174.900 0.022 0.000 1.146 36 G CA 0.940 46.052 45.100 0.020 0.000 0.793 36 G HN 0.524 nan 8.290 nan 0.000 0.537 37 I N -1.168 119.415 120.570 0.022 0.000 4.046 37 I HA 0.235 4.405 4.170 0.000 0.000 0.285 37 I C 2.271 178.415 176.117 0.045 0.000 1.183 37 I CA -0.062 61.256 61.300 0.030 0.000 1.337 37 I CB -0.065 37.950 38.000 0.024 0.000 1.478 37 I HN -0.037 nan 8.210 nan 0.000 0.452 38 L N 0.906 122.154 121.223 0.041 0.000 1.988 38 L HA -0.151 4.189 4.340 0.000 0.000 0.207 38 L C 2.648 179.598 176.870 0.133 0.000 1.071 38 L CA 1.466 56.353 54.840 0.080 0.000 0.744 38 L CB -0.520 41.571 42.059 0.053 0.000 0.893 38 L HN 0.279 nan 8.230 nan 0.000 0.433 39 L N 1.304 122.536 121.223 0.015 0.000 1.971 39 L HA -0.148 4.193 4.340 0.000 0.000 0.215 39 L C -0.382 176.560 176.870 0.120 0.000 1.072 39 L CA 2.113 56.929 54.840 -0.039 0.000 0.758 39 L CB -1.497 40.480 42.059 -0.136 0.000 0.889 39 L HN 0.111 nan 8.230 nan 0.000 0.433 40 P HA -0.127 nan 4.420 nan 0.000 0.226 40 P C 1.498 178.857 177.300 0.100 0.000 1.153 40 P CA 1.360 64.512 63.100 0.086 0.000 0.777 40 P CB 0.003 31.736 31.700 0.055 0.000 0.794 41 L N -1.566 119.723 121.223 0.111 0.000 2.667 41 L HA 0.331 4.671 4.340 0.000 0.000 0.232 41 L C 1.511 178.438 176.870 0.096 0.000 1.138 41 L CA 0.460 55.352 54.840 0.087 0.000 0.921 41 L CB -0.720 41.376 42.059 0.062 0.000 1.180 41 L HN 0.054 nan 8.230 nan 0.000 0.487 42 G N 1.007 109.923 108.800 0.193 0.000 2.166 42 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 42 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 42 G C 0.404 175.250 174.900 -0.089 0.000 0.986 42 G CA 0.073 45.221 45.100 0.080 0.000 0.683 42 G HN 0.329 nan 8.290 nan 0.000 0.527 43 L N 0.732 122.029 121.223 0.123 0.000 2.437 43 L HA 0.540 4.880 4.340 0.000 0.000 0.243 43 L C 0.391 177.370 176.870 0.182 0.000 1.346 43 L CA -0.401 54.480 54.840 0.068 0.000 1.233 43 L CB -0.817 41.283 42.059 0.070 0.000 1.436 43 L HN 0.362 nan 8.230 nan 0.000 0.416 44 F N -0.330 119.608 119.950 -0.020 0.000 2.641 44 F HA 0.706 5.233 4.527 0.000 0.000 0.308 44 F C -2.746 173.037 175.800 -0.028 0.000 1.105 44 F CA -2.717 55.266 58.000 -0.028 0.000 0.964 44 F CB 0.505 39.484 39.000 -0.035 0.000 1.294 44 F HN -0.135 nan 8.300 nan 0.000 0.442 45 P HA 0.292 nan 4.420 nan 0.000 0.271 45 P C 0.687 178.004 177.300 0.028 0.000 1.233 45 P CA 1.091 64.200 63.100 0.016 0.000 0.764 45 P CB 0.723 32.444 31.700 0.036 0.000 0.825 46 G N 4.817 113.579 108.800 -0.064 0.000 2.634 46 G HA2 -0.280 3.680 3.960 0.000 0.000 0.318 46 G HA3 -0.280 3.680 3.960 0.000 0.000 0.318 46 G C -0.270 174.617 174.900 -0.021 0.000 1.207 46 G CA 0.733 45.807 45.100 -0.043 0.000 0.987 46 G HN 0.778 nan 8.290 nan 0.000 0.547 47 D N -0.026 120.451 120.400 0.128 0.000 2.849 47 D HA 0.603 5.243 4.640 0.000 0.000 0.314 47 D C 1.015 177.460 176.300 0.242 0.000 1.210 47 D CA 0.869 55.075 54.000 0.343 0.000 0.756 47 D CB 0.383 41.267 40.800 0.141 0.000 1.222 47 D HN 0.974 nan 8.370 nan 0.000 0.521 48 A N 0.523 123.520 122.820 0.295 0.000 2.019 48 A HA -0.005 4.315 4.320 0.000 0.000 0.219 48 A C 1.560 179.042 177.584 -0.170 0.000 1.164 48 A CA 0.735 52.806 52.037 0.057 0.000 0.644 48 A CB -0.180 18.866 19.000 0.078 0.000 0.805 48 A HN 0.506 nan 8.150 nan 0.000 0.449 49 L N 0.581 121.532 121.223 -0.454 0.000 3.154 49 L HA 0.196 4.536 4.340 0.000 0.000 0.266 49 L C -0.246 176.371 176.870 -0.421 0.000 1.300 49 L CA -0.515 53.901 54.840 -0.707 0.000 1.028 49 L CB 0.402 41.654 42.059 -1.345 0.000 1.412 49 L HN 0.083 nan 8.230 nan 0.000 0.564 50 S N -0.754 114.810 115.700 -0.226 0.000 2.592 50 S HA 0.104 4.575 4.470 0.000 0.000 0.271 50 S C 0.892 175.142 174.600 -0.584 0.000 1.326 50 S CA -0.591 57.392 58.200 -0.362 0.000 1.024 50 S CB 0.615 63.591 63.200 -0.374 0.000 0.921 50 S HN 0.370 nan 8.310 nan 0.000 0.527 51 Y N 0.443 120.763 120.300 0.032 0.000 2.403 51 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 51 Y C 1.734 177.657 175.900 0.039 0.000 1.143 51 Y CA 0.664 58.782 58.100 0.031 0.000 1.257 51 Y CB -1.084 37.397 38.460 0.035 0.000 0.984 51 Y HN 0.593 nan 8.280 nan 0.000 0.550 52 E N 1.244 121.095 120.200 -0.580 0.000 2.058 52 E HA -0.241 4.109 4.350 0.000 0.000 0.194 52 E C 2.151 178.728 176.600 -0.037 0.000 0.997 52 E CA 1.570 57.935 56.400 -0.057 0.000 0.801 52 E CB -0.345 29.320 29.700 -0.057 0.000 0.746 52 E HN 0.583 nan 8.360 nan 0.000 0.450 53 R N 0.748 121.185 120.500 -0.105 0.000 2.062 53 R HA -0.049 4.291 4.340 0.000 0.000 0.226 53 R C 2.569 178.874 176.300 0.009 0.000 1.125 53 R CA 0.695 56.771 56.100 -0.041 0.000 0.966 53 R CB -0.072 30.186 30.300 -0.070 0.000 0.861 53 R HN -0.036 nan 8.270 nan 0.000 0.433 54 V N 1.689 121.588 119.914 -0.025 0.000 2.250 54 V HA -0.314 3.806 4.120 0.000 0.000 0.250 54 V C 2.296 178.480 176.094 0.149 0.000 1.060 54 V CA 1.979 64.315 62.300 0.059 0.000 1.030 54 V CB -0.603 31.234 31.823 0.023 0.000 0.643 54 V HN 0.344 nan 8.190 nan 0.000 0.445 55 L N 0.490 121.778 121.223 0.110 0.000 2.042 55 L HA -0.128 4.212 4.340 0.000 0.000 0.210 55 L C 2.462 179.395 176.870 0.105 0.000 1.076 55 L CA 2.305 57.215 54.840 0.116 0.000 0.749 55 L CB -0.947 41.189 42.059 0.127 0.000 0.893 55 L HN 0.257 nan 8.230 nan 0.000 0.432 56 A N -0.965 121.918 122.820 0.105 0.000 1.883 56 A HA -0.296 4.025 4.320 0.000 0.000 0.217 56 A C 2.263 179.924 177.584 0.128 0.000 1.186 56 A CA 2.070 54.166 52.037 0.099 0.000 0.624 56 A CB -1.168 17.884 19.000 0.086 0.000 0.822 56 A HN 0.546 nan 8.150 nan 0.000 0.444 57 F N 0.902 120.859 119.950 0.011 0.000 2.084 57 F HA 0.026 4.553 4.527 0.000 0.000 0.296 57 F C 2.535 178.360 175.800 0.042 0.000 1.111 57 F CA 1.169 59.175 58.000 0.011 0.000 1.224 57 F CB -0.660 38.328 39.000 -0.020 0.000 0.991 57 F HN 0.241 nan 8.300 nan 0.000 0.471 58 A N -0.058 122.761 122.820 -0.001 0.000 1.948 58 A HA -0.277 4.043 4.320 0.000 0.000 0.220 58 A C 2.077 179.601 177.584 -0.099 0.000 1.177 58 A CA 2.116 54.105 52.037 -0.081 0.000 0.636 58 A CB -0.884 18.159 19.000 0.072 0.000 0.815 58 A HN 0.672 nan 8.150 nan 0.000 0.449 59 Q N 0.214 119.990 119.800 -0.040 0.000 2.425 59 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 59 Q C 0.833 176.822 176.000 -0.019 0.000 0.933 59 Q CA 0.354 56.149 55.803 -0.014 0.000 0.939 59 Q CB 0.060 28.808 28.738 0.017 0.000 1.044 59 Q HN 0.772 nan 8.270 nan 0.000 0.513 60 S N -0.766 114.895 115.700 -0.064 0.000 2.614 60 S HA 0.070 4.540 4.470 0.000 0.000 0.265 60 S C 0.681 175.296 174.600 0.024 0.000 1.303 60 S CA -0.791 57.396 58.200 -0.020 0.000 1.000 60 S CB 0.679 63.859 63.200 -0.034 0.000 0.935 60 S HN 0.210 nan 8.310 nan 0.000 0.551 61 F N 1.586 121.489 119.950 -0.079 0.000 2.051 61 F HA -0.065 4.462 4.527 0.000 0.000 0.296 61 F C 1.941 177.705 175.800 -0.060 0.000 1.122 61 F CA 1.121 59.086 58.000 -0.059 0.000 1.201 61 F CB -0.927 38.057 39.000 -0.027 0.000 0.978 61 F HN 0.750 nan 8.300 nan 0.000 0.472 62 I N 0.224 120.688 120.570 -0.175 0.000 2.118 62 I HA -0.261 3.909 4.170 0.000 0.000 0.241 62 I C 2.561 178.554 176.117 -0.208 0.000 1.070 62 I CA 2.089 63.249 61.300 -0.233 0.000 1.327 62 I CB -1.112 36.841 38.000 -0.078 0.000 1.034 62 I HN 0.256 nan 8.210 nan 0.000 0.405 63 G N 0.133 108.629 108.800 -0.507 0.000 2.476 63 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 63 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 63 G C 1.703 176.415 174.900 -0.313 0.000 1.164 63 G CA 1.035 45.515 45.100 -1.034 0.000 0.768 63 G HN 0.363 nan 8.290 nan 0.000 0.560 64 R N -0.335 120.064 120.500 -0.168 0.000 2.088 64 R HA -0.053 4.287 4.340 0.000 0.000 0.232 64 R C 2.728 179.057 176.300 0.050 0.000 1.136 64 R CA 1.473 57.563 56.100 -0.016 0.000 0.926 64 R CB -0.976 29.344 30.300 0.034 0.000 0.837 64 R HN 0.238 nan 8.270 nan 0.000 0.429 65 V N 0.897 120.814 119.914 0.005 0.000 2.278 65 V HA -0.313 3.807 4.120 0.000 0.000 0.251 65 V C 2.008 178.183 176.094 0.135 0.000 1.062 65 V CA 2.163 64.481 62.300 0.030 0.000 1.038 65 V CB -0.577 31.161 31.823 -0.142 0.000 0.646 65 V HN 0.272 nan 8.190 nan 0.000 0.447 66 F N -0.154 119.816 119.950 0.034 0.000 2.102 66 F HA -0.174 4.353 4.527 0.000 0.000 0.298 66 F C 2.059 177.972 175.800 0.189 0.000 1.105 66 F CA 1.752 59.856 58.000 0.172 0.000 1.239 66 F CB -0.200 38.957 39.000 0.260 0.000 0.991 66 F HN 0.024 nan 8.300 nan 0.000 0.474 67 L N -1.102 120.273 121.223 0.254 0.000 2.093 67 L HA -0.186 4.154 4.340 0.000 0.000 0.208 67 L C 2.270 179.174 176.870 0.056 0.000 1.085 67 L CA 1.044 55.982 54.840 0.163 0.000 0.755 67 L CB -0.785 41.403 42.059 0.215 0.000 0.904 67 L HN 0.212 nan 8.230 nan 0.000 0.435 68 F N 0.604 120.509 119.950 -0.075 0.000 2.011 68 F HA -0.296 4.231 4.527 0.000 0.000 0.296 68 F C 2.202 177.873 175.800 -0.216 0.000 1.144 68 F CA 1.803 59.741 58.000 -0.103 0.000 1.185 68 F CB -0.600 38.355 39.000 -0.074 0.000 0.961 68 F HN -0.140 nan 8.300 nan 0.000 0.485 69 L N -0.501 120.479 121.223 -0.405 0.000 1.997 69 L HA -0.319 4.022 4.340 0.000 0.000 0.216 69 L C 2.568 178.896 176.870 -0.903 0.000 1.074 69 L CA 1.963 56.299 54.840 -0.841 0.000 0.763 69 L CB -0.836 40.547 42.059 -1.127 0.000 0.890 69 L HN 0.330 nan 8.230 nan 0.000 0.434 70 M N -0.254 118.969 119.600 -0.628 0.000 2.195 70 M HA -0.205 4.275 4.480 0.000 0.000 0.260 70 M C 1.933 178.119 176.300 -0.189 0.000 1.066 70 M CA 1.862 56.998 55.300 -0.272 0.000 1.089 70 M CB -0.306 32.177 32.600 -0.196 0.000 1.377 70 M HN 0.147 nan 8.290 nan 0.000 0.411 71 I N -2.252 118.185 120.570 -0.222 0.000 2.628 71 I HA -0.133 4.037 4.170 0.000 0.000 0.255 71 I C 1.930 177.910 176.117 -0.229 0.000 1.119 71 I CA 0.317 61.522 61.300 -0.158 0.000 1.448 71 I CB -0.235 37.710 38.000 -0.091 0.000 1.133 71 I HN 0.003 nan 8.210 nan 0.000 0.438 72 V N 1.263 120.953 119.914 -0.374 0.000 2.302 72 V HA -0.196 3.924 4.120 0.000 0.000 0.243 72 V C 2.405 178.398 176.094 -0.169 0.000 1.036 72 V CA 1.420 63.508 62.300 -0.353 0.000 1.020 72 V CB -0.467 30.972 31.823 -0.639 0.000 0.657 72 V HN 0.302 nan 8.190 nan 0.000 0.453 73 L N 0.087 121.138 121.223 -0.287 0.000 1.990 73 L HA -0.159 4.181 4.340 0.000 0.000 0.213 73 L C 0.013 176.862 176.870 -0.036 0.000 1.072 73 L CA 2.001 56.738 54.840 -0.172 0.000 0.755 73 L CB -2.002 39.774 42.059 -0.471 0.000 0.889 73 L HN 0.364 nan 8.230 nan 0.000 0.432 74 P HA -0.135 nan 4.420 nan 0.000 0.222 74 P C 1.923 179.220 177.300 -0.005 0.000 1.147 74 P CA 1.137 64.234 63.100 -0.005 0.000 0.790 74 P CB 0.101 31.805 31.700 0.007 0.000 0.780 75 L N -2.500 118.680 121.223 -0.072 0.000 2.017 75 L HA -0.149 4.191 4.340 0.000 0.000 0.208 75 L C 2.332 179.139 176.870 -0.105 0.000 1.073 75 L CA 1.746 56.493 54.840 -0.154 0.000 0.745 75 L CB -0.834 41.030 42.059 -0.324 0.000 0.894 75 L HN 0.048 nan 8.230 nan 0.000 0.432 76 W N -1.026 120.305 121.300 0.051 0.000 2.333 76 W HA -0.271 4.389 4.660 0.000 0.000 0.316 76 W C 2.940 179.609 176.519 0.249 0.000 1.215 76 W CA 1.057 58.501 57.345 0.165 0.000 1.278 76 W CB -1.089 28.457 29.460 0.144 0.000 1.154 76 W HN 0.286 nan 8.180 nan 0.000 0.486 77 C N 0.871 120.390 119.300 0.365 0.000 2.386 77 C HA -0.165 4.295 4.460 0.000 0.000 0.279 77 C C 2.955 178.132 174.990 0.312 0.000 1.208 77 C CA 2.307 61.488 59.018 0.272 0.000 1.747 77 C CB -1.445 26.278 27.740 -0.028 0.000 2.046 77 C HN 0.470 nan 8.230 nan 0.000 0.453 78 G N 0.044 108.943 108.800 0.165 0.000 2.418 78 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 78 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 78 G C 1.653 176.620 174.900 0.112 0.000 1.158 78 G CA 1.080 46.252 45.100 0.121 0.000 0.771 78 G HN 0.625 nan 8.290 nan 0.000 0.545 79 L N -0.719 120.560 121.223 0.094 0.000 2.027 79 L HA -0.054 4.286 4.340 0.000 0.000 0.206 79 L C 2.551 179.376 176.870 -0.076 0.000 1.074 79 L CA 1.531 56.386 54.840 0.024 0.000 0.745 79 L CB -0.678 41.369 42.059 -0.020 0.000 0.898 79 L HN 0.383 nan 8.230 nan 0.000 0.433 80 H N 0.267 119.343 119.070 0.010 0.000 2.289 80 H HA -0.237 4.319 4.556 0.000 0.000 0.294 80 H C 2.544 177.880 175.328 0.014 0.000 1.095 80 H CA 2.083 58.173 56.048 0.070 0.000 1.256 80 H CB 0.165 30.175 29.762 0.414 0.000 1.359 80 H HN 0.133 nan 8.280 nan 0.000 0.487 81 R N -0.351 120.353 120.500 0.339 0.000 2.081 81 R HA -0.130 4.211 4.340 0.000 0.000 0.235 81 R C 2.642 178.950 176.300 0.014 0.000 1.131 81 R CA 1.729 57.961 56.100 0.220 0.000 0.960 81 R CB -0.173 30.249 30.300 0.203 0.000 0.856 81 R HN 0.455 nan 8.270 nan 0.000 0.436 82 M N -0.665 118.865 119.600 -0.115 0.000 2.213 82 M HA -0.183 4.297 4.480 0.000 0.000 0.263 82 M C 2.212 178.139 176.300 -0.622 0.000 1.062 82 M CA 1.489 56.638 55.300 -0.252 0.000 1.105 82 M CB -0.407 32.103 32.600 -0.150 0.000 1.385 82 M HN 0.230 nan 8.290 nan 0.000 0.417 83 H N 0.025 118.419 119.070 -1.127 0.000 2.353 83 H HA -0.158 4.398 4.556 0.000 0.000 0.300 83 H C 1.886 176.832 175.328 -0.636 0.000 1.090 83 H CA 1.976 57.239 56.048 -1.308 0.000 1.327 83 H CB -0.185 28.805 29.762 -1.287 0.000 1.383 83 H HN 0.382 nan 8.280 nan 0.000 0.508 84 H N -0.672 118.143 119.070 -0.426 0.000 2.462 84 H HA 0.122 4.678 4.556 0.000 0.000 0.292 84 H C 2.249 177.467 175.328 -0.184 0.000 1.049 84 H CA 0.917 56.781 56.048 -0.307 0.000 1.334 84 H CB -0.348 29.319 29.762 -0.159 0.000 1.404 84 H HN 0.541 nan 8.280 nan 0.000 0.544 85 A N 1.184 123.970 122.820 -0.057 0.000 1.972 85 A HA -0.175 4.145 4.320 0.000 0.000 0.219 85 A C 2.301 179.864 177.584 -0.034 0.000 1.169 85 A CA 1.310 53.328 52.037 -0.031 0.000 0.635 85 A CB -0.298 18.686 19.000 -0.028 0.000 0.810 85 A HN 0.121 nan 8.150 nan 0.000 0.446 86 M N -0.852 118.695 119.600 -0.088 0.000 2.080 86 M HA -0.121 4.359 4.480 0.000 0.000 0.260 86 M C 2.067 178.340 176.300 -0.045 0.000 1.068 86 M CA 1.672 56.945 55.300 -0.046 0.000 1.109 86 M CB -1.729 30.855 32.600 -0.027 0.000 1.342 86 M HN 0.649 nan 8.290 nan 0.000 0.405 87 H N 0.927 119.899 119.070 -0.163 0.000 2.270 87 H HA -0.134 4.422 4.556 0.000 0.000 0.299 87 H C 1.361 176.631 175.328 -0.097 0.000 1.077 87 H CA 2.009 57.971 56.048 -0.143 0.000 1.294 87 H CB -0.196 29.482 29.762 -0.140 0.000 1.371 87 H HN 0.280 nan 8.280 nan 0.000 0.491 88 D N 0.616 121.112 120.400 0.161 0.000 2.149 88 D HA -0.128 4.512 4.640 0.000 0.000 0.198 88 D C 2.323 178.653 176.300 0.050 0.000 0.990 88 D CA 0.588 54.640 54.000 0.088 0.000 0.839 88 D CB -0.405 40.410 40.800 0.024 0.000 0.948 88 D HN 0.349 nan 8.370 nan 0.000 0.460 89 L N 0.046 121.284 121.223 0.025 0.000 2.610 89 L HA 0.036 4.376 4.340 0.000 0.000 0.232 89 L C 0.293 177.160 176.870 -0.005 0.000 1.149 89 L CA 0.228 55.075 54.840 0.012 0.000 0.872 89 L CB -0.146 41.922 42.059 0.014 0.000 0.992 89 L HN -0.003 nan 8.230 nan 0.000 0.447 90 K N 0.379 120.756 120.400 -0.039 0.000 3.117 90 K HA -0.177 4.143 4.320 0.000 0.000 0.269 90 K C -0.128 176.390 176.600 -0.136 0.000 1.098 90 K CA 0.587 56.804 56.287 -0.116 0.000 0.785 90 K CB -1.710 30.763 32.500 -0.046 0.000 1.242 90 K HN 0.289 nan 8.250 nan 0.000 0.491 91 I N 1.665 122.161 120.570 -0.124 0.000 2.377 91 I HA 0.128 4.298 4.170 0.000 0.000 0.293 91 I C 0.668 176.720 176.117 -0.108 0.000 0.987 91 I CA -0.747 60.530 61.300 -0.039 0.000 1.185 91 I CB 0.737 38.753 38.000 0.027 0.000 1.341 91 I HN 0.112 nan 8.210 nan 0.000 0.455 92 H N 6.813 125.873 119.070 -0.017 0.000 2.782 92 H HA 0.270 4.826 4.556 0.000 0.000 0.285 92 H C -0.799 174.540 175.328 0.019 0.000 1.093 92 H CA -0.448 55.591 56.048 -0.015 0.000 1.410 92 H CB 1.088 30.840 29.762 -0.018 0.000 1.439 92 H HN 0.189 nan 8.280 nan 0.000 0.469 93 V N 6.553 126.540 119.914 0.123 0.000 2.378 93 V HA 0.152 4.272 4.120 0.000 0.000 0.288 93 V C -1.908 174.258 176.094 0.120 0.000 1.016 93 V CA -1.767 60.609 62.300 0.126 0.000 0.840 93 V CB 1.431 33.364 31.823 0.184 0.000 0.994 93 V HN 0.661 nan 8.190 nan 0.000 0.431 94 P HA 0.210 nan 4.420 nan 0.000 0.262 94 P C 0.423 177.779 177.300 0.093 0.000 1.199 94 P CA 0.562 63.707 63.100 0.075 0.000 0.763 94 P CB 0.483 32.206 31.700 0.038 0.000 0.790 95 A N 3.468 126.372 122.820 0.141 0.000 2.687 95 A HA -0.152 4.168 4.320 0.000 0.000 0.299 95 A C 1.788 179.505 177.584 0.221 0.000 1.497 95 A CA 0.987 53.166 52.037 0.237 0.000 0.751 95 A CB -2.076 17.050 19.000 0.210 0.000 1.048 95 A HN 0.714 nan 8.150 nan 0.000 0.464 96 G N -0.026 108.897 108.800 0.206 0.000 2.631 96 G HA2 -0.353 3.608 3.960 0.000 0.000 0.219 96 G HA3 -0.353 3.608 3.960 0.000 0.000 0.219 96 G C 1.406 176.280 174.900 -0.043 0.000 1.214 96 G CA 1.471 46.711 45.100 0.232 0.000 0.785 96 G HN 0.794 nan 8.290 nan 0.000 0.596 97 K N -0.552 119.747 120.400 -0.169 0.000 2.074 97 K HA -0.172 4.149 4.320 0.000 0.000 0.209 97 K C 2.295 178.791 176.600 -0.173 0.000 1.048 97 K CA 1.673 57.792 56.287 -0.279 0.000 0.926 97 K CB -0.291 32.056 32.500 -0.255 0.000 0.713 97 K HN 0.576 nan 8.250 nan 0.000 0.444 98 W N 0.319 121.628 121.300 0.014 0.000 2.381 98 W HA -0.152 4.508 4.660 0.000 0.000 0.301 98 W C 2.086 178.574 176.519 -0.052 0.000 1.205 98 W CA 0.365 57.722 57.345 0.019 0.000 1.285 98 W CB -0.750 28.719 29.460 0.015 0.000 1.133 98 W HN -0.183 nan 8.180 nan 0.000 0.521 99 V N 0.313 120.270 119.914 0.073 0.000 2.214 99 V HA -0.336 3.784 4.120 0.000 0.000 0.245 99 V C 1.882 177.806 176.094 -0.283 0.000 1.047 99 V CA 1.941 64.137 62.300 -0.174 0.000 0.998 99 V CB -1.245 30.348 31.823 -0.384 0.000 0.633 99 V HN 0.045 nan 8.190 nan 0.000 0.446 100 F N -0.857 118.928 119.950 -0.276 0.000 2.031 100 F HA -0.160 4.367 4.527 0.000 0.000 0.295 100 F C 2.414 177.975 175.800 -0.399 0.000 1.133 100 F CA 2.137 59.890 58.000 -0.412 0.000 1.188 100 F CB -0.985 37.623 39.000 -0.653 0.000 0.974 100 F HN 0.072 nan 8.300 nan 0.000 0.473 101 Y N 0.067 120.329 120.300 -0.063 0.000 2.274 101 Y HA -0.139 4.412 4.550 0.000 0.000 0.290 101 Y C 2.597 178.510 175.900 0.022 0.000 1.145 101 Y CA 0.585 58.672 58.100 -0.022 0.000 1.203 101 Y CB -1.127 37.270 38.460 -0.106 0.000 0.984 101 Y HN 0.096 nan 8.280 nan 0.000 0.533 102 G N 0.268 109.147 108.800 0.131 0.000 2.433 102 G HA2 -0.283 3.678 3.960 0.000 0.000 0.216 102 G HA3 -0.283 3.678 3.960 0.000 0.000 0.216 102 G C 1.557 176.470 174.900 0.022 0.000 1.186 102 G CA 1.037 46.216 45.100 0.131 0.000 0.779 102 G HN 0.288 nan 8.290 nan 0.000 0.543 103 L N 1.507 122.691 121.223 -0.064 0.000 2.013 103 L HA -0.032 4.308 4.340 0.000 0.000 0.212 103 L C 3.172 179.931 176.870 -0.185 0.000 1.073 103 L CA 2.229 56.998 54.840 -0.118 0.000 0.753 103 L CB -0.832 41.132 42.059 -0.158 0.000 0.890 103 L HN 0.286 nan 8.230 nan 0.000 0.432 104 A N -0.641 121.990 122.820 -0.315 0.000 1.859 104 A HA -0.226 4.094 4.320 0.000 0.000 0.217 104 A C 2.478 179.747 177.584 -0.525 0.000 1.198 104 A CA 2.470 54.090 52.037 -0.695 0.000 0.629 104 A CB -1.431 16.736 19.000 -1.389 0.000 0.830 104 A HN 0.576 nan 8.150 nan 0.000 0.446 105 A N -0.316 122.378 122.820 -0.210 0.000 1.927 105 A HA -0.188 4.132 4.320 0.000 0.000 0.220 105 A C 2.165 179.800 177.584 0.085 0.000 1.185 105 A CA 1.832 53.962 52.037 0.154 0.000 0.639 105 A CB -0.727 18.445 19.000 0.288 0.000 0.820 105 A HN 0.547 nan 8.150 nan 0.000 0.451 106 I N -0.516 120.067 120.570 0.022 0.000 2.113 106 I HA -0.277 3.893 4.170 0.000 0.000 0.238 106 I C 2.379 178.499 176.117 0.006 0.000 1.070 106 I CA 1.471 62.784 61.300 0.022 0.000 1.332 106 I CB -0.348 37.653 38.000 0.001 0.000 1.044 106 I HN 0.301 nan 8.210 nan 0.000 0.402 107 L N -0.188 121.003 121.223 -0.053 0.000 2.141 107 L HA -0.171 4.169 4.340 0.000 0.000 0.209 107 L C 2.574 179.432 176.870 -0.020 0.000 1.094 107 L CA 1.172 55.979 54.840 -0.055 0.000 0.763 107 L CB -1.066 40.925 42.059 -0.112 0.000 0.908 107 L HN 0.292 nan 8.230 nan 0.000 0.437 108 T N -0.098 114.445 114.554 -0.019 0.000 2.635 108 T HA -0.197 4.153 4.350 0.000 0.000 0.267 108 T C 2.023 176.857 174.700 0.223 0.000 1.040 108 T CA 1.714 63.889 62.100 0.124 0.000 1.156 108 T CB -0.376 68.653 68.868 0.268 0.000 0.863 108 T HN 0.075 nan 8.240 nan 0.000 0.430 109 V N 1.100 121.111 119.914 0.161 0.000 2.237 109 V HA -0.174 3.947 4.120 0.000 0.000 0.245 109 V C 2.700 178.859 176.094 0.108 0.000 1.046 109 V CA 1.449 63.830 62.300 0.136 0.000 1.007 109 V CB -0.981 30.902 31.823 0.100 0.000 0.638 109 V HN 0.293 nan 8.190 nan 0.000 0.445 110 V N 0.059 120.018 119.914 0.075 0.000 2.250 110 V HA -0.382 3.738 4.120 0.000 0.000 0.253 110 V C 2.602 178.742 176.094 0.077 0.000 1.065 110 V CA 2.916 65.250 62.300 0.056 0.000 1.039 110 V CB -1.114 30.728 31.823 0.031 0.000 0.647 110 V HN 0.661 nan 8.190 nan 0.000 0.446 111 T N -0.063 114.556 114.554 0.109 0.000 2.652 111 T HA -0.216 4.134 4.350 0.000 0.000 0.267 111 T C 1.861 176.670 174.700 0.183 0.000 1.039 111 T CA 1.892 64.086 62.100 0.157 0.000 1.153 111 T CB -0.419 68.561 68.868 0.188 0.000 0.863 111 T HN 0.311 nan 8.240 nan 0.000 0.428 112 L N 0.731 122.079 121.223 0.209 0.000 2.129 112 L HA -0.053 4.287 4.340 0.000 0.000 0.212 112 L C 2.057 178.924 176.870 -0.005 0.000 1.087 112 L CA 1.391 56.246 54.840 0.026 0.000 0.757 112 L CB -0.634 41.420 42.059 -0.008 0.000 0.896 112 L HN 0.293 nan 8.230 nan 0.000 0.434 113 I N -0.899 119.690 120.570 0.033 0.000 2.058 113 I HA -0.270 3.901 4.170 0.000 0.000 0.235 113 I C 2.507 178.636 176.117 0.021 0.000 1.053 113 I CA 1.674 62.986 61.300 0.020 0.000 1.313 113 I CB -1.082 36.935 38.000 0.028 0.000 1.039 113 I HN 0.385 nan 8.210 nan 0.000 0.396 114 G N 0.050 108.873 108.800 0.039 0.000 2.513 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 114 G C 1.733 176.655 174.900 0.036 0.000 1.160 114 G CA 1.196 46.321 45.100 0.040 0.000 0.767 114 G HN 0.279 nan 8.290 nan 0.000 0.571 115 V N 0.200 120.138 119.914 0.040 0.000 2.332 115 V HA -0.185 3.935 4.120 0.000 0.000 0.248 115 V C 3.051 179.144 176.094 -0.001 0.000 1.055 115 V CA 1.783 64.099 62.300 0.026 0.000 1.038 115 V CB -0.160 31.677 31.823 0.023 0.000 0.651 115 V HN 0.280 nan 8.190 nan 0.000 0.450 116 V N -0.377 119.526 119.914 -0.018 0.000 2.488 116 V HA -0.158 3.962 4.120 0.000 0.000 0.246 116 V C 2.447 178.536 176.094 -0.009 0.000 1.046 116 V CA 2.165 64.451 62.300 -0.023 0.000 1.053 116 V CB -0.772 31.027 31.823 -0.039 0.000 0.679 116 V HN 0.673 nan 8.190 nan 0.000 0.458 117 T N -0.142 114.412 114.554 -0.000 0.000 2.812 117 T HA 0.034 4.385 4.350 0.000 0.000 0.264 117 T C 1.153 175.859 174.700 0.010 0.000 1.042 117 T CA 0.645 62.748 62.100 0.004 0.000 1.140 117 T CB -0.069 68.804 68.868 0.009 0.000 0.870 117 T HN 0.325 nan 8.240 nan 0.000 0.445 118 I N 0.000 120.580 120.570 0.017 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.314 61.300 0.023 0.000 1.566 118 I CB 0.000 38.020 38.000 0.033 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494