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 3p4q_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 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 5.811 126.381 120.570 -0.000 0.000 2.322 1 I HA 0.185 4.355 4.170 0.000 0.000 0.292 1 I C 0.625 176.741 176.117 -0.002 0.000 1.060 1 I CA -0.196 61.103 61.300 -0.001 0.000 1.309 1 I CB 0.455 38.454 38.000 -0.002 0.000 1.415 1 I HN 0.467 nan 8.210 nan 0.000 0.492 2 N N 7.379 126.078 118.700 -0.002 0.000 2.454 2 N HA 0.109 4.849 4.740 0.000 0.000 0.254 2 N C -2.662 172.846 175.510 -0.004 0.000 1.228 2 N CA -1.171 51.877 53.050 -0.002 0.000 0.900 2 N CB -0.212 38.274 38.487 -0.001 0.000 1.089 2 N HN 0.189 nan 8.380 nan 0.000 0.449 3 P HA 0.061 nan 4.420 nan 0.000 0.267 3 P C 0.143 177.440 177.300 -0.006 0.000 1.205 3 P CA 0.103 63.200 63.100 -0.005 0.000 0.765 3 P CB 0.167 31.864 31.700 -0.004 0.000 0.828 4 N N 1.595 120.291 118.700 -0.008 0.000 2.667 4 N HA -0.124 4.616 4.740 0.000 0.000 0.263 4 N C -2.121 173.384 175.510 -0.008 0.000 1.038 4 N CA 0.155 53.199 53.050 -0.009 0.000 0.749 4 N CB -1.260 37.222 38.487 -0.009 0.000 0.892 4 N HN 0.246 nan 8.380 nan 0.000 0.546 5 P HA 0.045 nan 4.420 nan 0.000 0.269 5 P C -0.023 177.271 177.300 -0.009 0.000 1.215 5 P CA 0.070 63.165 63.100 -0.008 0.000 0.780 5 P CB 0.455 32.150 31.700 -0.008 0.000 0.898 6 K N 1.528 121.924 120.400 -0.007 0.000 2.550 6 K HA -0.053 4.267 4.320 0.000 0.000 0.280 6 K C 0.671 177.263 176.600 -0.013 0.000 0.987 6 K CA 0.215 56.497 56.287 -0.008 0.000 1.048 6 K CB 0.274 32.772 32.500 -0.003 0.000 0.879 6 K HN 0.399 nan 8.250 nan 0.000 0.491 7 R N 1.953 122.443 120.500 -0.017 0.000 2.442 7 R HA -0.005 4.335 4.340 0.000 0.000 0.291 7 R C -0.131 176.155 176.300 -0.024 0.000 1.069 7 R CA 0.013 56.098 56.100 -0.025 0.000 1.022 7 R CB 0.813 31.095 30.300 -0.030 0.000 0.976 7 R HN 0.619 nan 8.270 nan 0.000 0.443 8 S N 1.659 117.342 115.700 -0.027 0.000 2.580 8 S HA 0.026 4.496 4.470 0.000 0.000 0.274 8 S C 0.249 174.826 174.600 -0.037 0.000 1.329 8 S CA -0.674 57.515 58.200 -0.018 0.000 1.036 8 S CB 0.746 63.940 63.200 -0.012 0.000 0.919 8 S HN 0.746 nan 8.310 nan 0.000 0.515 9 D N 2.167 122.549 120.400 -0.031 0.000 2.427 9 D HA 0.094 4.734 4.640 0.000 0.000 0.224 9 D C 0.879 177.086 176.300 -0.154 0.000 1.157 9 D CA -0.132 53.804 54.000 -0.106 0.000 0.828 9 D CB 0.081 40.805 40.800 -0.126 0.000 0.974 9 D HN 0.595 nan 8.370 nan 0.000 0.498 10 E N 1.905 122.103 120.200 -0.002 0.000 2.106 10 E HA -0.079 4.271 4.350 0.000 0.000 0.192 10 E C -0.673 175.987 176.600 0.100 0.000 0.984 10 E CA 0.915 57.404 56.400 0.148 0.000 0.806 10 E CB -0.775 29.035 29.700 0.183 0.000 0.750 10 E HN 0.166 nan 8.360 nan 0.000 0.458 11 P HA -0.123 nan 4.420 nan 0.000 0.226 11 P C 1.011 178.337 177.300 0.043 0.000 1.146 11 P CA 0.810 63.942 63.100 0.053 0.000 0.773 11 P CB 0.109 31.782 31.700 -0.044 0.000 0.772 12 V N -1.421 118.377 119.914 -0.192 0.000 2.346 12 V HA -0.155 3.965 4.120 0.000 0.000 0.244 12 V C 2.307 178.261 176.094 -0.232 0.000 1.037 12 V CA 1.589 63.689 62.300 -0.333 0.000 1.029 12 V CB -1.455 29.978 31.823 -0.650 0.000 0.663 12 V HN -0.068 nan 8.190 nan 0.000 0.454 13 F N -0.992 118.984 119.950 0.044 0.000 2.146 13 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 13 F C 2.215 178.206 175.800 0.318 0.000 1.096 13 F CA 0.844 58.949 58.000 0.175 0.000 1.275 13 F CB -1.093 38.026 39.000 0.198 0.000 1.008 13 F HN 0.189 nan 8.300 nan 0.000 0.480 14 W N 1.388 122.853 121.300 0.274 0.000 2.358 14 W HA -0.046 4.614 4.660 0.000 0.000 0.303 14 W C 2.510 179.111 176.519 0.137 0.000 1.208 14 W CA 2.085 59.475 57.345 0.076 0.000 1.274 14 W CB -0.798 28.697 29.460 0.058 0.000 1.138 14 W HN 0.030 nan 8.180 nan 0.000 0.515 15 G N 0.170 109.133 108.800 0.272 0.000 2.432 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 15 G C 1.424 176.293 174.900 -0.051 0.000 1.135 15 G CA 1.199 46.354 45.100 0.092 0.000 0.767 15 G HN 0.321 nan 8.290 nan 0.000 0.550 16 L N -0.870 120.329 121.223 -0.040 0.000 2.084 16 L HA 0.151 4.491 4.340 0.000 0.000 0.202 16 L C 2.483 179.331 176.870 -0.037 0.000 1.074 16 L CA 0.786 55.561 54.840 -0.108 0.000 0.757 16 L CB -0.626 41.291 42.059 -0.238 0.000 0.918 16 L HN 0.227 nan 8.230 nan 0.000 0.444 17 F N 1.396 121.267 119.950 -0.132 0.000 2.111 17 F HA -0.268 4.260 4.527 0.000 0.000 0.300 17 F C 2.095 177.713 175.800 -0.303 0.000 1.088 17 F CA 1.791 59.660 58.000 -0.219 0.000 1.243 17 F CB -0.775 37.881 39.000 -0.572 0.000 0.996 17 F HN 0.015 nan 8.300 nan 0.000 0.483 18 G N -0.194 108.314 108.800 -0.488 0.000 2.480 18 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 18 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 18 G C 1.835 176.486 174.900 -0.415 0.000 1.200 18 G CA 1.254 45.975 45.100 -0.633 0.000 0.782 18 G HN 0.704 nan 8.290 nan 0.000 0.554 19 A N 0.867 123.537 122.820 -0.250 0.000 1.908 19 A HA 0.125 4.445 4.320 0.000 0.000 0.218 19 A C 2.717 180.248 177.584 -0.089 0.000 1.181 19 A CA 2.263 54.222 52.037 -0.130 0.000 0.627 19 A CB -1.254 17.692 19.000 -0.090 0.000 0.818 19 A HN 0.622 nan 8.150 nan 0.000 0.445 20 G N -0.462 108.266 108.800 -0.121 0.000 2.545 20 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 20 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 20 G C 1.655 176.512 174.900 -0.072 0.000 1.218 20 G CA 1.479 46.548 45.100 -0.052 0.000 0.787 20 G HN 0.816 nan 8.290 nan 0.000 0.571 21 G N 0.501 109.124 108.800 -0.295 0.000 2.513 21 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 21 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 21 G C 1.819 176.624 174.900 -0.157 0.000 1.160 21 G CA 1.727 46.645 45.100 -0.302 0.000 0.767 21 G HN 0.424 nan 8.290 nan 0.000 0.571 22 M N -0.380 119.133 119.600 -0.145 0.000 2.080 22 M HA 0.009 4.489 4.480 0.000 0.000 0.260 22 M C 2.174 178.484 176.300 0.016 0.000 1.068 22 M CA 1.521 56.781 55.300 -0.066 0.000 1.109 22 M CB -0.482 32.084 32.600 -0.057 0.000 1.342 22 M HN 0.506 nan 8.290 nan 0.000 0.405 23 W N 0.441 121.682 121.300 -0.098 0.000 2.355 23 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 23 W C 2.353 178.841 176.519 -0.052 0.000 1.206 23 W CA 2.346 59.656 57.345 -0.058 0.000 1.284 23 W CB -1.036 28.390 29.460 -0.057 0.000 1.145 23 W HN 0.508 nan 8.180 nan 0.000 0.502 24 S N 0.960 116.751 115.700 0.152 0.000 2.402 24 S HA -0.097 4.373 4.470 0.000 0.000 0.229 24 S C 2.100 176.667 174.600 -0.055 0.000 1.021 24 S CA 1.387 59.618 58.200 0.052 0.000 0.974 24 S CB -0.874 62.371 63.200 0.076 0.000 0.800 24 S HN 0.227 nan 8.310 nan 0.000 0.484 25 A N 2.013 124.792 122.820 -0.068 0.000 1.873 25 A HA 0.132 4.452 4.320 0.000 0.000 0.215 25 A C 2.197 179.715 177.584 -0.109 0.000 1.186 25 A CA 1.406 53.396 52.037 -0.079 0.000 0.616 25 A CB -0.723 18.232 19.000 -0.075 0.000 0.823 25 A HN 0.579 nan 8.150 nan 0.000 0.442 26 I N -1.086 119.390 120.570 -0.156 0.000 2.162 26 I HA -0.156 4.014 4.170 0.000 0.000 0.238 26 I C 2.186 178.156 176.117 -0.245 0.000 1.076 26 I CA 1.198 62.383 61.300 -0.192 0.000 1.353 26 I CB -0.279 37.590 38.000 -0.219 0.000 1.063 26 I HN 0.202 nan 8.210 nan 0.000 0.408 27 I N 0.729 121.058 120.570 -0.402 0.000 2.339 27 I HA -0.081 4.089 4.170 0.000 0.000 0.245 27 I C 2.667 178.665 176.117 -0.197 0.000 1.096 27 I CA 1.189 62.240 61.300 -0.413 0.000 1.408 27 I CB -0.684 36.802 38.000 -0.858 0.000 1.092 27 I HN 0.107 nan 8.210 nan 0.000 0.423 28 A N 1.960 124.691 122.820 -0.149 0.000 1.881 28 A HA -0.227 4.093 4.320 0.000 0.000 0.219 28 A C 0.235 177.800 177.584 -0.030 0.000 1.215 28 A CA 2.641 54.653 52.037 -0.042 0.000 0.648 28 A CB -2.428 16.564 19.000 -0.014 0.000 0.832 28 A HN 0.314 nan 8.150 nan 0.000 0.455 29 P HA -0.190 nan 4.420 nan 0.000 0.217 29 P C 1.761 179.046 177.300 -0.024 0.000 1.162 29 P CA 1.946 65.028 63.100 -0.031 0.000 0.901 29 P CB -0.453 31.223 31.700 -0.041 0.000 0.793 30 V N -1.006 118.887 119.914 -0.036 0.000 2.515 30 V HA -0.191 3.929 4.120 0.000 0.000 0.250 30 V C 2.455 178.543 176.094 -0.011 0.000 1.058 30 V CA 1.694 63.975 62.300 -0.031 0.000 1.064 30 V CB -1.042 30.750 31.823 -0.051 0.000 0.675 30 V HN -0.075 nan 8.190 nan 0.000 0.461 31 M N -0.376 119.230 119.600 0.010 0.000 2.132 31 M HA -0.060 4.420 4.480 0.000 0.000 0.263 31 M C 2.114 178.432 176.300 0.029 0.000 1.065 31 M CA 1.937 57.263 55.300 0.044 0.000 1.122 31 M CB -1.059 31.597 32.600 0.093 0.000 1.365 31 M HN 0.336 nan 8.290 nan 0.000 0.411 32 I N -0.017 120.565 120.570 0.019 0.000 2.361 32 I HA -0.272 3.898 4.170 0.000 0.000 0.251 32 I C 2.392 178.516 176.117 0.011 0.000 1.133 32 I CA 0.639 61.948 61.300 0.016 0.000 1.413 32 I CB -0.621 37.386 38.000 0.012 0.000 1.073 32 I HN 0.183 nan 8.210 nan 0.000 0.424 33 L N 0.670 121.896 121.223 0.005 0.000 1.988 33 L HA -0.142 4.198 4.340 0.000 0.000 0.207 33 L C 2.348 179.221 176.870 0.005 0.000 1.071 33 L CA 1.801 56.643 54.840 0.004 0.000 0.744 33 L CB -0.433 41.623 42.059 -0.004 0.000 0.893 33 L HN 0.090 nan 8.230 nan 0.000 0.433 34 L N -1.305 119.915 121.223 -0.005 0.000 1.989 34 L HA -0.219 4.121 4.340 0.000 0.000 0.211 34 L C 2.284 179.143 176.870 -0.018 0.000 1.071 34 L CA 1.491 56.318 54.840 -0.022 0.000 0.749 34 L CB -0.377 41.657 42.059 -0.043 0.000 0.890 34 L HN 0.170 nan 8.230 nan 0.000 0.431 35 V N -1.203 118.711 119.914 -0.000 0.000 2.685 35 V HA 0.020 4.140 4.120 0.000 0.000 0.244 35 V C 2.361 178.466 176.094 0.019 0.000 1.054 35 V CA 1.344 63.649 62.300 0.007 0.000 1.076 35 V CB -0.283 31.554 31.823 0.024 0.000 0.725 35 V HN 0.509 nan 8.190 nan 0.000 0.467 36 G N 0.223 109.035 108.800 0.020 0.000 2.394 36 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 36 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 36 G C 1.445 176.361 174.900 0.027 0.000 1.176 36 G CA 1.139 46.253 45.100 0.022 0.000 0.786 36 G HN 0.499 nan 8.290 nan 0.000 0.533 37 I N -0.764 119.823 120.570 0.028 0.000 3.366 37 I HA 0.227 4.397 4.170 0.000 0.000 0.267 37 I C 2.461 178.610 176.117 0.054 0.000 1.149 37 I CA -0.028 61.293 61.300 0.035 0.000 1.436 37 I CB -0.211 37.804 38.000 0.026 0.000 1.379 37 I HN -0.015 nan 8.210 nan 0.000 0.460 38 L N 0.741 121.999 121.223 0.058 0.000 2.027 38 L HA -0.168 4.172 4.340 0.000 0.000 0.206 38 L C 2.664 179.643 176.870 0.182 0.000 1.074 38 L CA 1.255 56.158 54.840 0.105 0.000 0.745 38 L CB -0.471 41.638 42.059 0.083 0.000 0.898 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 L N 1.316 122.595 121.223 0.094 0.000 1.970 39 L HA -0.112 4.228 4.340 0.000 0.000 0.212 39 L C -0.338 176.639 176.870 0.178 0.000 1.071 39 L CA 2.184 57.079 54.840 0.091 0.000 0.751 39 L CB -1.817 40.225 42.059 -0.028 0.000 0.889 39 L HN 0.078 nan 8.230 nan 0.000 0.432 40 P HA -0.166 nan 4.420 nan 0.000 0.218 40 P C 1.793 179.150 177.300 0.094 0.000 1.149 40 P CA 1.609 64.764 63.100 0.092 0.000 0.817 40 P CB -0.069 31.666 31.700 0.059 0.000 0.785 41 L N -1.592 119.688 121.223 0.094 0.000 2.592 41 L HA 0.287 4.627 4.340 0.000 0.000 0.227 41 L C 1.476 178.384 176.870 0.064 0.000 1.127 41 L CA 0.494 55.373 54.840 0.066 0.000 0.884 41 L CB -1.062 41.026 42.059 0.048 0.000 1.065 41 L HN 0.053 nan 8.230 nan 0.000 0.457 42 G N 1.193 110.084 108.800 0.152 0.000 2.258 42 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 42 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 42 G C 0.356 175.175 174.900 -0.135 0.000 1.021 42 G CA 0.023 45.156 45.100 0.056 0.000 0.798 42 G HN 0.351 nan 8.290 nan 0.000 0.507 43 L N 0.427 121.701 121.223 0.085 0.000 2.533 43 L HA 0.484 4.824 4.340 0.000 0.000 0.239 43 L C 0.439 177.391 176.870 0.137 0.000 1.376 43 L CA -0.446 54.416 54.840 0.037 0.000 1.240 43 L CB -0.748 41.343 42.059 0.053 0.000 1.487 43 L HN 0.377 nan 8.230 nan 0.000 0.419 44 F N -1.280 118.666 119.950 -0.006 0.000 2.581 44 F HA 0.661 5.188 4.527 0.000 0.000 0.311 44 F C -2.702 173.093 175.800 -0.009 0.000 1.113 44 F CA -3.233 54.761 58.000 -0.011 0.000 0.935 44 F CB 0.172 39.164 39.000 -0.013 0.000 1.232 44 F HN -0.131 nan 8.300 nan 0.000 0.445 45 P HA 0.235 nan 4.420 nan 0.000 0.257 45 P C 0.786 178.134 177.300 0.079 0.000 1.189 45 P CA 1.712 64.839 63.100 0.045 0.000 0.780 45 P CB 0.237 31.972 31.700 0.059 0.000 0.772 46 G N 4.898 113.681 108.800 -0.029 0.000 2.596 46 G HA2 -0.305 3.655 3.960 0.000 0.000 0.304 46 G HA3 -0.305 3.655 3.960 0.000 0.000 0.304 46 G C 0.231 175.189 174.900 0.097 0.000 1.189 46 G CA 0.504 45.606 45.100 0.004 0.000 0.986 46 G HN 0.606 nan 8.290 nan 0.000 0.548 47 D N 1.243 121.749 120.400 0.178 0.000 2.615 47 D HA 0.594 5.234 4.640 0.000 0.000 0.236 47 D C 1.698 178.152 176.300 0.256 0.000 1.233 47 D CA 1.216 55.368 54.000 0.253 0.000 0.829 47 D CB -0.078 40.805 40.800 0.139 0.000 1.024 47 D HN 0.885 nan 8.370 nan 0.000 0.490 48 A N 0.324 123.344 122.820 0.333 0.000 1.972 48 A HA -0.003 4.317 4.320 0.000 0.000 0.219 48 A C 1.710 179.199 177.584 -0.158 0.000 1.169 48 A CA 0.704 52.800 52.037 0.099 0.000 0.635 48 A CB -0.298 18.786 19.000 0.139 0.000 0.810 48 A HN 0.395 nan 8.150 nan 0.000 0.446 49 L N 0.876 121.813 121.223 -0.477 0.000 3.141 49 L HA 0.174 4.514 4.340 0.000 0.000 0.267 49 L C 0.405 177.133 176.870 -0.237 0.000 1.281 49 L CA -0.271 54.188 54.840 -0.635 0.000 1.037 49 L CB 0.105 41.368 42.059 -1.327 0.000 1.407 49 L HN 0.372 nan 8.230 nan 0.000 0.566 50 S N -2.103 113.592 115.700 -0.008 0.000 2.632 50 S HA 0.107 4.577 4.470 0.000 0.000 0.271 50 S C 1.004 175.667 174.600 0.105 0.000 1.260 50 S CA -0.488 57.779 58.200 0.112 0.000 1.010 50 S CB 1.188 64.480 63.200 0.152 0.000 0.965 50 S HN 0.301 nan 8.310 nan 0.000 0.534 51 Y N 1.667 121.992 120.300 0.041 0.000 2.096 51 Y HA -0.295 4.255 4.550 0.000 0.000 0.278 51 Y C 2.419 178.344 175.900 0.043 0.000 1.192 51 Y CA 2.686 60.809 58.100 0.039 0.000 1.143 51 Y CB -0.703 37.780 38.460 0.040 0.000 0.963 51 Y HN 0.970 nan 8.280 nan 0.000 0.505 52 E N 0.106 120.326 120.200 0.034 0.000 2.086 52 E HA -0.280 4.070 4.350 0.000 0.000 0.200 52 E C 2.443 178.997 176.600 -0.077 0.000 1.012 52 E CA 2.171 58.545 56.400 -0.043 0.000 0.812 52 E CB -0.363 29.376 29.700 0.066 0.000 0.743 52 E HN 0.502 nan 8.360 nan 0.000 0.453 53 R N -0.829 119.655 120.500 -0.027 0.000 2.140 53 R HA 0.063 4.403 4.340 0.000 0.000 0.213 53 R C 2.191 178.493 176.300 0.003 0.000 1.059 53 R CA 0.725 56.820 56.100 -0.009 0.000 1.000 53 R CB 0.194 30.496 30.300 0.002 0.000 0.910 53 R HN 0.127 nan 8.270 nan 0.000 0.455 54 V N 1.245 121.147 119.914 -0.020 0.000 2.307 54 V HA -0.234 3.887 4.120 0.000 0.000 0.245 54 V C 2.128 178.255 176.094 0.055 0.000 1.045 54 V CA 1.397 63.722 62.300 0.042 0.000 1.024 54 V CB -0.373 31.461 31.823 0.019 0.000 0.651 54 V HN 0.282 nan 8.190 nan 0.000 0.449 55 L N 0.598 121.749 121.223 -0.119 0.000 2.191 55 L HA -0.037 4.303 4.340 0.000 0.000 0.212 55 L C 2.385 179.202 176.870 -0.088 0.000 1.103 55 L CA 2.060 56.801 54.840 -0.166 0.000 0.769 55 L CB -0.855 40.953 42.059 -0.418 0.000 0.908 55 L HN 0.239 nan 8.230 nan 0.000 0.438 56 A N -0.821 121.970 122.820 -0.048 0.000 1.877 56 A HA -0.256 4.064 4.320 0.000 0.000 0.216 56 A C 2.228 179.844 177.584 0.054 0.000 1.186 56 A CA 1.815 53.852 52.037 0.000 0.000 0.620 56 A CB -1.073 17.936 19.000 0.015 0.000 0.822 56 A HN 0.543 nan 8.150 nan 0.000 0.443 57 F N 1.078 121.004 119.950 -0.039 0.000 2.113 57 F HA 0.051 4.578 4.527 -0.000 0.000 0.297 57 F C 2.384 178.187 175.800 0.005 0.000 1.103 57 F CA 1.240 59.229 58.000 -0.018 0.000 1.248 57 F CB -0.559 38.424 39.000 -0.029 0.000 0.999 57 F HN 0.214 nan 8.300 nan 0.000 0.475 58 A N -0.031 122.639 122.820 -0.250 0.000 2.019 58 A HA -0.206 4.114 4.320 0.000 0.000 0.219 58 A C 2.122 179.561 177.584 -0.241 0.000 1.164 58 A CA 1.805 53.645 52.037 -0.329 0.000 0.644 58 A CB -0.782 18.175 19.000 -0.071 0.000 0.805 58 A HN 0.669 nan 8.150 nan 0.000 0.449 59 Q N 0.212 119.920 119.800 -0.153 0.000 2.398 59 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 59 Q C 0.676 176.634 176.000 -0.069 0.000 0.932 59 Q CA 0.463 56.214 55.803 -0.088 0.000 0.916 59 Q CB 0.071 28.779 28.738 -0.051 0.000 1.024 59 Q HN 0.733 nan 8.270 nan 0.000 0.504 60 S N -0.597 115.040 115.700 -0.106 0.000 2.548 60 S HA 0.056 4.526 4.470 0.000 0.000 0.277 60 S C 0.641 175.227 174.600 -0.023 0.000 1.315 60 S CA -0.764 57.415 58.200 -0.034 0.000 1.050 60 S CB 0.744 63.935 63.200 -0.016 0.000 0.918 60 S HN 0.290 nan 8.310 nan 0.000 0.497 61 F N 4.080 123.989 119.950 -0.067 0.000 2.087 61 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 61 F C 1.689 177.469 175.800 -0.033 0.000 1.100 61 F CA 2.103 60.073 58.000 -0.050 0.000 1.226 61 F CB -0.608 38.374 39.000 -0.029 0.000 0.983 61 F HN 0.781 nan 8.300 nan 0.000 0.479 62 I N -1.411 119.068 120.570 -0.150 0.000 2.315 62 I HA 0.021 4.191 4.170 0.000 0.000 0.248 62 I C 2.428 178.467 176.117 -0.131 0.000 1.117 62 I CA 1.741 62.929 61.300 -0.188 0.000 1.404 62 I CB -1.599 36.408 38.000 0.013 0.000 1.071 62 I HN 0.122 nan 8.210 nan 0.000 0.419 63 G N 0.774 109.430 108.800 -0.240 0.000 2.448 63 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 63 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 63 G C 1.780 176.445 174.900 -0.391 0.000 1.135 63 G CA 0.261 44.986 45.100 -0.626 0.000 0.784 63 G HN 0.345 nan 8.290 nan 0.000 0.543 64 R N 0.121 120.446 120.500 -0.292 0.000 2.070 64 R HA -0.070 4.270 4.340 0.000 0.000 0.232 64 R C 2.855 179.081 176.300 -0.123 0.000 1.138 64 R CA 1.798 57.790 56.100 -0.180 0.000 0.936 64 R CB -0.831 29.391 30.300 -0.131 0.000 0.839 64 R HN 0.387 nan 8.270 nan 0.000 0.429 65 V N -0.870 118.903 119.914 -0.235 0.000 2.490 65 V HA -0.205 3.915 4.120 0.000 0.000 0.250 65 V C 1.996 178.098 176.094 0.013 0.000 1.061 65 V CA 1.633 63.829 62.300 -0.173 0.000 1.064 65 V CB -0.946 30.648 31.823 -0.382 0.000 0.670 65 V HN 0.217 nan 8.190 nan 0.000 0.461 66 F N 1.267 121.185 119.950 -0.053 0.000 2.075 66 F HA -0.055 4.472 4.527 0.000 0.000 0.297 66 F C 1.996 177.866 175.800 0.118 0.000 1.113 66 F CA 2.029 60.089 58.000 0.099 0.000 1.218 66 F CB -0.426 38.707 39.000 0.221 0.000 0.984 66 F HN 0.094 nan 8.300 nan 0.000 0.472 67 L N -0.801 120.372 121.223 -0.084 0.000 2.079 67 L HA -0.209 4.131 4.340 0.000 0.000 0.210 67 L C 2.418 179.182 176.870 -0.176 0.000 1.081 67 L CA 1.385 56.114 54.840 -0.183 0.000 0.752 67 L CB -0.846 41.243 42.059 0.050 0.000 0.896 67 L HN 0.283 nan 8.230 nan 0.000 0.433 68 F N 0.743 120.560 119.950 -0.220 0.000 2.026 68 F HA -0.280 4.247 4.527 -0.000 0.000 0.296 68 F C 2.212 177.835 175.800 -0.294 0.000 1.133 68 F CA 1.776 59.656 58.000 -0.201 0.000 1.188 68 F CB -0.403 38.505 39.000 -0.154 0.000 0.968 68 F HN -0.151 nan 8.300 nan 0.000 0.476 69 L N -0.476 120.512 121.223 -0.393 0.000 2.043 69 L HA -0.276 4.064 4.340 0.000 0.000 0.212 69 L C 2.493 178.777 176.870 -0.976 0.000 1.075 69 L CA 1.739 56.113 54.840 -0.777 0.000 0.752 69 L CB -0.702 40.794 42.059 -0.937 0.000 0.891 69 L HN 0.337 nan 8.230 nan 0.000 0.432 70 M N -0.491 118.675 119.600 -0.723 0.000 2.296 70 M HA -0.117 4.363 4.480 0.000 0.000 0.265 70 M C 1.900 178.073 176.300 -0.212 0.000 1.064 70 M CA 1.749 56.865 55.300 -0.307 0.000 1.109 70 M CB -0.206 32.099 32.600 -0.491 0.000 1.396 70 M HN 0.118 nan 8.290 nan 0.000 0.430 71 I N -1.966 118.422 120.570 -0.302 0.000 2.429 71 I HA -0.133 4.037 4.170 0.000 0.000 0.247 71 I C 1.985 177.931 176.117 -0.285 0.000 1.099 71 I CA 0.401 61.564 61.300 -0.228 0.000 1.422 71 I CB -0.363 37.520 38.000 -0.194 0.000 1.112 71 I HN -0.009 nan 8.210 nan 0.000 0.430 72 V N 1.445 121.088 119.914 -0.452 0.000 2.244 72 V HA -0.251 3.869 4.120 0.000 0.000 0.244 72 V C 2.442 178.397 176.094 -0.232 0.000 1.042 72 V CA 1.690 63.727 62.300 -0.439 0.000 1.006 72 V CB -0.601 30.803 31.823 -0.699 0.000 0.641 72 V HN 0.328 nan 8.190 nan 0.000 0.446 73 L N -0.057 121.015 121.223 -0.251 0.000 2.081 73 L HA -0.158 4.182 4.340 0.000 0.000 0.212 73 L C -0.032 176.846 176.870 0.013 0.000 1.080 73 L CA 1.764 56.549 54.840 -0.092 0.000 0.754 73 L CB -1.971 39.900 42.059 -0.312 0.000 0.893 73 L HN 0.377 nan 8.230 nan 0.000 0.433 74 P HA -0.140 nan 4.420 nan 0.000 0.222 74 P C 1.806 179.124 177.300 0.030 0.000 1.147 74 P CA 1.204 64.328 63.100 0.041 0.000 0.790 74 P CB 0.136 31.860 31.700 0.040 0.000 0.780 75 L N -2.848 118.352 121.223 -0.038 0.000 2.034 75 L HA -0.070 4.270 4.340 0.000 0.000 0.203 75 L C 2.422 179.304 176.870 0.020 0.000 1.074 75 L CA 1.398 56.187 54.840 -0.084 0.000 0.748 75 L CB -1.080 40.823 42.059 -0.259 0.000 0.905 75 L HN 0.000 nan 8.230 nan 0.000 0.439 76 W N -0.537 120.799 121.300 0.061 0.000 2.302 76 W HA -0.334 4.326 4.660 0.000 0.000 0.320 76 W C 2.972 179.637 176.519 0.242 0.000 1.241 76 W CA 1.163 58.604 57.345 0.161 0.000 1.264 76 W CB -0.884 28.650 29.460 0.124 0.000 1.154 76 W HN 0.312 nan 8.180 nan 0.000 0.483 77 C N 0.620 120.152 119.300 0.386 0.000 2.425 77 C HA -0.041 4.419 4.460 0.000 0.000 0.277 77 C C 2.831 178.031 174.990 0.350 0.000 1.280 77 C CA 1.803 61.002 59.018 0.303 0.000 1.744 77 C CB -1.546 26.200 27.740 0.010 0.000 1.989 77 C HN 0.431 nan 8.230 nan 0.000 0.491 78 G N 0.503 109.440 108.800 0.228 0.000 2.434 78 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 78 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 78 G C 1.609 176.640 174.900 0.219 0.000 1.202 78 G CA 1.001 46.212 45.100 0.186 0.000 0.788 78 G HN 0.566 nan 8.290 nan 0.000 0.539 79 L N -0.274 121.070 121.223 0.201 0.000 2.083 79 L HA -0.106 4.234 4.340 0.000 0.000 0.209 79 L C 2.595 179.558 176.870 0.155 0.000 1.083 79 L CA 1.585 56.549 54.840 0.208 0.000 0.752 79 L CB -0.721 41.412 42.059 0.124 0.000 0.899 79 L HN 0.368 nan 8.230 nan 0.000 0.433 80 H N 0.590 119.771 119.070 0.185 0.000 2.289 80 H HA -0.194 4.362 4.556 -0.000 0.000 0.296 80 H C 2.528 177.962 175.328 0.176 0.000 1.091 80 H CA 2.080 58.274 56.048 0.244 0.000 1.274 80 H CB 0.143 30.185 29.762 0.466 0.000 1.364 80 H HN 0.123 nan 8.280 nan 0.000 0.490 81 R N -0.453 120.289 120.500 0.402 0.000 2.081 81 R HA -0.128 4.212 4.340 0.000 0.000 0.235 81 R C 2.581 178.940 176.300 0.100 0.000 1.131 81 R CA 1.819 58.081 56.100 0.269 0.000 0.960 81 R CB -0.198 30.273 30.300 0.285 0.000 0.856 81 R HN 0.437 nan 8.270 nan 0.000 0.436 82 M N -0.759 118.880 119.600 0.064 0.000 2.132 82 M HA -0.160 4.320 4.480 0.000 0.000 0.263 82 M C 2.314 178.429 176.300 -0.308 0.000 1.065 82 M CA 1.568 56.870 55.300 0.003 0.000 1.122 82 M CB -0.420 32.297 32.600 0.194 0.000 1.365 82 M HN 0.211 nan 8.290 nan 0.000 0.411 83 H N -0.054 118.506 119.070 -0.850 0.000 2.353 83 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 83 H C 1.898 176.810 175.328 -0.694 0.000 1.090 83 H CA 1.940 57.145 56.048 -1.406 0.000 1.327 83 H CB -0.308 28.548 29.762 -1.511 0.000 1.383 83 H HN 0.387 nan 8.280 nan 0.000 0.508 84 H N -0.649 118.046 119.070 -0.625 0.000 2.462 84 H HA 0.093 4.649 4.556 -0.000 0.000 0.292 84 H C 2.126 177.327 175.328 -0.212 0.000 1.049 84 H CA 0.966 56.754 56.048 -0.432 0.000 1.334 84 H CB -0.118 29.482 29.762 -0.269 0.000 1.404 84 H HN 0.569 nan 8.280 nan 0.000 0.544 85 A N 0.859 123.637 122.820 -0.071 0.000 2.014 85 A HA -0.106 4.214 4.320 0.000 0.000 0.218 85 A C 2.339 179.897 177.584 -0.044 0.000 1.163 85 A CA 0.742 52.759 52.037 -0.033 0.000 0.652 85 A CB -0.224 18.774 19.000 -0.003 0.000 0.808 85 A HN 0.139 nan 8.150 nan 0.000 0.449 86 M N -0.784 118.767 119.600 -0.080 0.000 2.159 86 M HA -0.137 4.343 4.480 0.000 0.000 0.263 86 M C 1.999 178.309 176.300 0.016 0.000 1.063 86 M CA 1.934 57.221 55.300 -0.022 0.000 1.110 86 M CB -1.646 30.946 32.600 -0.013 0.000 1.374 86 M HN 0.717 nan 8.290 nan 0.000 0.411 87 H N 0.850 119.843 119.070 -0.128 0.000 2.389 87 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 87 H C 1.208 176.507 175.328 -0.048 0.000 1.081 87 H CA 1.875 57.871 56.048 -0.087 0.000 1.345 87 H CB -0.162 29.518 29.762 -0.136 0.000 1.393 87 H HN 0.262 nan 8.280 nan 0.000 0.520 88 D N -0.165 120.134 120.400 -0.170 0.000 2.219 88 D HA -0.068 4.572 4.640 0.000 0.000 0.205 88 D C 1.723 177.949 176.300 -0.123 0.000 0.970 88 D CA 0.752 54.634 54.000 -0.196 0.000 0.851 88 D CB -0.055 40.683 40.800 -0.104 0.000 0.943 88 D HN 0.382 nan 8.370 nan 0.000 0.488 89 L N -0.119 121.059 121.223 -0.074 0.000 2.592 89 L HA 0.151 4.491 4.340 0.000 0.000 0.227 89 L C 0.386 177.219 176.870 -0.061 0.000 1.127 89 L CA 0.017 54.826 54.840 -0.052 0.000 0.884 89 L CB -0.043 42.001 42.059 -0.026 0.000 1.065 89 L HN -0.097 nan 8.230 nan 0.000 0.457 90 K N 1.015 121.372 120.400 -0.071 0.000 3.096 90 K HA -0.182 4.138 4.320 0.000 0.000 0.266 90 K C -0.459 176.042 176.600 -0.164 0.000 1.043 90 K CA 0.503 56.733 56.287 -0.095 0.000 0.758 90 K CB -1.264 31.179 32.500 -0.096 0.000 1.260 90 K HN 0.296 nan 8.250 nan 0.000 0.481 91 I N 1.587 122.099 120.570 -0.095 0.000 2.362 91 I HA 0.172 4.342 4.170 0.000 0.000 0.289 91 I C 0.393 176.514 176.117 0.006 0.000 0.994 91 I CA -0.948 60.299 61.300 -0.088 0.000 1.158 91 I CB 1.152 39.148 38.000 -0.008 0.000 1.315 91 I HN 0.051 nan 8.210 nan 0.000 0.451 92 H N 5.832 124.934 119.070 0.054 0.000 2.819 92 H HA 0.347 4.903 4.556 0.000 0.000 0.303 92 H C -0.523 174.846 175.328 0.068 0.000 1.058 92 H CA -0.292 55.791 56.048 0.057 0.000 1.471 92 H CB 1.146 30.935 29.762 0.045 0.000 1.480 92 H HN 0.172 nan 8.280 nan 0.000 0.517 93 V N 6.549 126.591 119.914 0.214 0.000 2.444 93 V HA 0.239 4.359 4.120 0.000 0.000 0.294 93 V C -1.956 174.225 176.094 0.145 0.000 1.022 93 V CA -1.739 60.666 62.300 0.176 0.000 0.850 93 V CB 1.667 33.632 31.823 0.237 0.000 0.992 93 V HN 0.649 nan 8.190 nan 0.000 0.426 94 P HA 0.354 nan 4.420 nan 0.000 0.271 94 P C 0.431 177.800 177.300 0.115 0.000 1.220 94 P CA 0.321 63.473 63.100 0.086 0.000 0.768 94 P CB 0.763 32.494 31.700 0.052 0.000 0.848 95 A N 3.254 126.163 122.820 0.148 0.000 2.704 95 A HA -0.195 4.126 4.320 0.000 0.000 0.299 95 A C 1.882 179.621 177.584 0.259 0.000 1.507 95 A CA 1.184 53.383 52.037 0.271 0.000 0.776 95 A CB -2.064 17.067 19.000 0.220 0.000 1.027 95 A HN 0.742 nan 8.150 nan 0.000 0.475 96 G N -0.251 108.657 108.800 0.180 0.000 2.529 96 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 96 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 96 G C 1.443 176.280 174.900 -0.106 0.000 1.177 96 G CA 1.354 46.541 45.100 0.146 0.000 0.773 96 G HN 0.753 nan 8.290 nan 0.000 0.573 97 K N -0.530 119.745 120.400 -0.208 0.000 2.074 97 K HA -0.164 4.156 4.320 0.000 0.000 0.209 97 K C 2.309 178.821 176.600 -0.146 0.000 1.048 97 K CA 1.620 57.732 56.287 -0.292 0.000 0.926 97 K CB -0.280 32.059 32.500 -0.268 0.000 0.713 97 K HN 0.567 nan 8.250 nan 0.000 0.444 98 W N 0.436 121.754 121.300 0.030 0.000 2.381 98 W HA -0.134 4.526 4.660 -0.000 0.000 0.301 98 W C 2.133 178.641 176.519 -0.018 0.000 1.205 98 W CA 0.246 57.618 57.345 0.044 0.000 1.285 98 W CB -0.764 28.713 29.460 0.029 0.000 1.133 98 W HN -0.203 nan 8.180 nan 0.000 0.521 99 V N 0.130 120.129 119.914 0.141 0.000 2.233 99 V HA -0.324 3.796 4.120 0.000 0.000 0.247 99 V C 1.896 177.842 176.094 -0.246 0.000 1.050 99 V CA 1.857 64.106 62.300 -0.085 0.000 1.010 99 V CB -1.088 30.620 31.823 -0.192 0.000 0.637 99 V HN 0.038 nan 8.190 nan 0.000 0.444 100 F N -0.921 118.831 119.950 -0.330 0.000 2.098 100 F HA -0.072 4.455 4.527 0.000 0.000 0.294 100 F C 2.344 177.885 175.800 -0.432 0.000 1.107 100 F CA 1.672 59.392 58.000 -0.466 0.000 1.234 100 F CB -0.939 37.626 39.000 -0.724 0.000 1.002 100 F HN 0.096 nan 8.300 nan 0.000 0.472 101 Y N -0.193 120.105 120.300 -0.004 0.000 2.373 101 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 101 Y C 2.558 178.480 175.900 0.037 0.000 1.129 101 Y CA 0.565 58.706 58.100 0.070 0.000 1.226 101 Y CB -1.179 37.326 38.460 0.075 0.000 1.000 101 Y HN 0.052 nan 8.280 nan 0.000 0.549 102 G N 0.543 109.430 108.800 0.146 0.000 2.484 102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 102 G C 1.591 176.483 174.900 -0.013 0.000 1.219 102 G CA 1.090 46.263 45.100 0.121 0.000 0.791 102 G HN 0.305 nan 8.290 nan 0.000 0.550 103 L N 1.384 122.552 121.223 -0.091 0.000 2.034 103 L HA -0.156 4.184 4.340 0.000 0.000 0.217 103 L C 3.208 179.944 176.870 -0.222 0.000 1.077 103 L CA 2.475 57.221 54.840 -0.157 0.000 0.769 103 L CB -0.592 41.334 42.059 -0.222 0.000 0.890 103 L HN 0.298 nan 8.230 nan 0.000 0.435 104 A N -0.883 121.743 122.820 -0.323 0.000 1.851 104 A HA -0.200 4.120 4.320 0.000 0.000 0.216 104 A C 2.438 179.613 177.584 -0.681 0.000 1.195 104 A CA 2.258 53.906 52.037 -0.650 0.000 0.622 104 A CB -1.333 17.057 19.000 -1.017 0.000 0.831 104 A HN 0.568 nan 8.150 nan 0.000 0.444 105 A N -0.386 122.166 122.820 -0.446 0.000 1.933 105 A HA -0.075 4.245 4.320 0.000 0.000 0.218 105 A C 2.125 179.691 177.584 -0.029 0.000 1.175 105 A CA 1.500 53.498 52.037 -0.066 0.000 0.628 105 A CB -0.657 18.487 19.000 0.240 0.000 0.814 105 A HN 0.517 nan 8.150 nan 0.000 0.444 106 I N -0.472 120.067 120.570 -0.052 0.000 2.118 106 I HA -0.315 3.855 4.170 0.000 0.000 0.241 106 I C 2.346 178.428 176.117 -0.059 0.000 1.070 106 I CA 1.569 62.848 61.300 -0.034 0.000 1.327 106 I CB -0.356 37.617 38.000 -0.045 0.000 1.034 106 I HN 0.289 nan 8.210 nan 0.000 0.405 107 L N -0.222 120.925 121.223 -0.127 0.000 2.201 107 L HA -0.175 4.165 4.340 0.000 0.000 0.212 107 L C 2.507 179.306 176.870 -0.118 0.000 1.105 107 L CA 1.294 56.055 54.840 -0.133 0.000 0.775 107 L CB -0.822 41.123 42.059 -0.189 0.000 0.913 107 L HN 0.267 nan 8.230 nan 0.000 0.440 108 T N -0.946 113.527 114.554 -0.135 0.000 2.821 108 T HA -0.119 4.231 4.350 0.000 0.000 0.267 108 T C 1.976 176.755 174.700 0.132 0.000 1.046 108 T CA 1.234 63.319 62.100 -0.025 0.000 1.139 108 T CB -0.121 68.792 68.868 0.075 0.000 0.871 108 T HN 0.079 nan 8.240 nan 0.000 0.454 109 V N 1.121 121.088 119.914 0.089 0.000 2.283 109 V HA -0.114 4.006 4.120 0.000 0.000 0.243 109 V C 2.682 178.820 176.094 0.073 0.000 1.039 109 V CA 1.057 63.416 62.300 0.097 0.000 1.016 109 V CB -0.834 31.032 31.823 0.071 0.000 0.650 109 V HN 0.276 nan 8.190 nan 0.000 0.449 110 V N 0.441 120.375 119.914 0.034 0.000 2.278 110 V HA -0.352 3.768 4.120 0.000 0.000 0.251 110 V C 2.601 178.719 176.094 0.040 0.000 1.062 110 V CA 2.890 65.203 62.300 0.021 0.000 1.038 110 V CB -1.184 30.634 31.823 -0.009 0.000 0.646 110 V HN 0.643 nan 8.190 nan 0.000 0.447 111 T N 0.122 114.706 114.554 0.050 0.000 2.674 111 T HA -0.179 4.171 4.350 0.000 0.000 0.265 111 T C 1.904 176.717 174.700 0.188 0.000 1.039 111 T CA 1.686 63.840 62.100 0.091 0.000 1.150 111 T CB -0.445 68.442 68.868 0.031 0.000 0.864 111 T HN 0.285 nan 8.240 nan 0.000 0.427 112 L N 0.992 122.379 121.223 0.274 0.000 2.089 112 L HA -0.103 4.237 4.340 0.000 0.000 0.213 112 L C 2.046 178.948 176.870 0.054 0.000 1.079 112 L CA 1.447 56.390 54.840 0.172 0.000 0.758 112 L CB -0.751 41.387 42.059 0.131 0.000 0.891 112 L HN 0.312 nan 8.230 nan 0.000 0.433 113 I N -1.083 119.523 120.570 0.059 0.000 2.072 113 I HA -0.236 3.934 4.170 0.000 0.000 0.235 113 I C 2.557 178.691 176.117 0.030 0.000 1.058 113 I CA 1.458 62.777 61.300 0.032 0.000 1.320 113 I CB -1.246 36.772 38.000 0.030 0.000 1.047 113 I HN 0.372 nan 8.210 nan 0.000 0.397 114 G N 0.253 109.077 108.800 0.040 0.000 2.556 114 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 114 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 114 G C 1.795 176.712 174.900 0.028 0.000 1.156 114 G CA 1.429 46.550 45.100 0.034 0.000 0.766 114 G HN 0.336 nan 8.290 nan 0.000 0.583 115 V N 1.002 120.939 119.914 0.038 0.000 2.453 115 V HA -0.101 4.019 4.120 0.000 0.000 0.247 115 V C 2.966 179.052 176.094 -0.013 0.000 1.048 115 V CA 2.223 64.532 62.300 0.015 0.000 1.049 115 V CB 0.019 31.866 31.823 0.040 0.000 0.672 115 V HN 0.426 nan 8.190 nan 0.000 0.457 116 V N -2.744 117.161 119.914 -0.016 0.000 3.235 116 V HA 0.004 4.124 4.120 0.000 0.000 0.259 116 V C 2.110 178.201 176.094 -0.005 0.000 1.133 116 V CA 1.757 64.046 62.300 -0.018 0.000 1.128 116 V CB -0.752 31.052 31.823 -0.031 0.000 0.757 116 V HN 0.524 nan 8.190 nan 0.000 0.469 117 T N 0.660 115.215 114.554 0.002 0.000 2.978 117 T HA 0.218 4.568 4.350 0.000 0.000 0.262 117 T C 0.998 175.703 174.700 0.009 0.000 1.063 117 T CA 0.813 62.917 62.100 0.007 0.000 1.140 117 T CB -0.150 68.725 68.868 0.013 0.000 0.886 117 T HN 0.401 nan 8.240 nan 0.000 0.470 118 I N 0.000 120.574 120.570 0.007 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.303 61.300 0.005 0.000 1.566 118 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494