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 1tvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.862 19.000 -0.230 0.000 0.831 2 F N 2.078 122.187 119.950 0.265 0.000 2.698 2 F HA 0.248 4.776 4.527 0.001 0.000 0.295 2 F C 1.216 177.306 175.800 0.485 0.000 1.124 2 F CA 0.815 59.002 58.000 0.312 0.000 1.426 2 F CB 0.326 39.485 39.000 0.266 0.000 1.120 2 F HN 0.024 nan 8.300 nan 0.000 0.583 3 S N 0.623 116.611 115.700 0.481 0.000 2.552 3 S HA 0.439 4.910 4.470 0.000 0.000 0.289 3 S C 0.597 175.380 174.600 0.305 0.000 1.304 3 S CA 0.528 58.931 58.200 0.338 0.000 1.063 3 S CB 0.228 63.523 63.200 0.157 0.000 0.848 3 S HN 0.609 nan 8.310 nan 0.000 0.499 4 G N 1.972 110.908 108.800 0.226 0.000 2.325 4 G HA2 0.185 4.145 3.960 0.000 0.000 0.285 4 G HA3 0.185 4.145 3.960 0.000 0.000 0.285 4 G C -1.184 173.685 174.900 -0.052 0.000 1.303 4 G CA -0.948 44.134 45.100 -0.029 0.000 0.970 4 G HN 0.668 nan 8.290 nan 0.000 0.490 5 T N 0.763 115.146 114.554 -0.285 0.000 2.770 5 T HA 0.584 4.934 4.350 0.000 0.000 0.283 5 T C -1.212 173.301 174.700 -0.312 0.000 0.988 5 T CA 0.107 62.126 62.100 -0.135 0.000 0.957 5 T CB 0.839 69.654 68.868 -0.088 0.000 0.930 5 T HN 0.485 nan 8.240 nan 0.000 0.443 6 W N 2.349 123.687 121.300 0.064 0.000 2.471 6 W HA 0.550 5.210 4.660 -0.000 0.000 0.318 6 W C 0.004 176.562 176.519 0.064 0.000 1.034 6 W CA -0.911 56.477 57.345 0.072 0.000 1.224 6 W CB 1.153 30.664 29.460 0.086 0.000 1.335 6 W HN 0.395 nan 8.180 nan 0.000 0.452 7 Q N 2.545 122.496 119.800 0.252 0.000 2.331 7 Q HA 0.445 4.785 4.340 0.000 0.000 0.257 7 Q C -0.835 175.296 176.000 0.219 0.000 0.957 7 Q CA -0.393 55.522 55.803 0.186 0.000 0.923 7 Q CB 1.159 29.974 28.738 0.129 0.000 1.212 7 Q HN 0.401 nan 8.270 nan 0.000 0.443 8 V N 6.857 126.847 119.914 0.128 0.000 2.529 8 V HA -0.029 4.091 4.120 0.000 0.000 0.292 8 V C 0.244 176.378 176.094 0.067 0.000 1.028 8 V CA 0.565 62.881 62.300 0.026 0.000 1.074 8 V CB -0.261 31.524 31.823 -0.064 0.000 0.958 8 V HN 0.946 nan 8.190 nan 0.000 0.481 9 Y N 3.006 123.316 120.300 0.017 0.000 2.430 9 Y HA 0.814 5.364 4.550 0.001 0.000 0.254 9 Y C 0.416 176.314 175.900 -0.003 0.000 1.088 9 Y CA 0.002 58.109 58.100 0.011 0.000 1.267 9 Y CB 0.309 38.782 38.460 0.022 0.000 1.204 9 Y HN 0.540 nan 8.280 nan 0.000 0.515 10 A N 0.777 123.360 122.820 -0.396 0.000 2.547 10 A HA 0.743 5.064 4.320 0.000 0.000 0.297 10 A C -1.461 175.967 177.584 -0.260 0.000 1.056 10 A CA -0.751 51.138 52.037 -0.247 0.000 0.688 10 A CB 1.639 20.506 19.000 -0.221 0.000 1.282 10 A HN 0.316 nan 8.150 nan 0.000 0.400 11 Q N 0.666 120.370 119.800 -0.161 0.000 2.315 11 Q HA 0.479 4.819 4.340 0.000 0.000 0.273 11 Q C -1.500 174.456 176.000 -0.073 0.000 1.053 11 Q CA -0.483 55.221 55.803 -0.164 0.000 0.817 11 Q CB 2.978 31.581 28.738 -0.224 0.000 1.326 11 Q HN 0.781 nan 8.270 nan 0.000 0.423 12 E N 2.204 122.365 120.200 -0.066 0.000 2.187 12 E HA 0.303 4.653 4.350 0.000 0.000 0.268 12 E C -0.579 176.034 176.600 0.021 0.000 0.896 12 E CA -0.720 55.670 56.400 -0.016 0.000 0.766 12 E CB 1.063 30.744 29.700 -0.031 0.000 1.142 12 E HN 0.538 nan 8.360 nan 0.000 0.408 13 N N 1.362 120.100 118.700 0.064 0.000 2.776 13 N HA -0.245 4.495 4.740 0.000 0.000 0.250 13 N C 0.101 175.723 175.510 0.187 0.000 1.112 13 N CA 0.607 53.718 53.050 0.102 0.000 0.733 13 N CB -1.455 37.083 38.487 0.084 0.000 1.097 13 N HN 0.600 nan 8.380 nan 0.000 0.558 14 Y N 1.039 121.358 120.300 0.032 0.000 2.242 14 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 14 Y C 2.374 178.354 175.900 0.133 0.000 1.137 14 Y CA 2.212 60.352 58.100 0.067 0.000 1.181 14 Y CB -0.074 38.394 38.460 0.013 0.000 0.989 14 Y HN 0.388 nan 8.280 nan 0.000 0.527 15 E N -0.138 120.090 120.200 0.047 0.000 2.077 15 E HA -0.244 4.106 4.350 0.000 0.000 0.193 15 E C 1.774 178.364 176.600 -0.018 0.000 0.989 15 E CA 1.620 57.991 56.400 -0.048 0.000 0.800 15 E CB 0.023 29.725 29.700 0.003 0.000 0.746 15 E HN 0.452 nan 8.360 nan 0.000 0.452 16 E N 0.048 120.280 120.200 0.053 0.000 2.077 16 E HA -0.159 4.191 4.350 0.000 0.000 0.193 16 E C 1.587 178.245 176.600 0.097 0.000 0.989 16 E CA 1.113 57.552 56.400 0.065 0.000 0.800 16 E CB -0.393 29.358 29.700 0.085 0.000 0.746 16 E HN 0.330 nan 8.360 nan 0.000 0.452 17 F N 0.711 120.659 119.950 -0.005 0.000 2.102 17 F HA -0.141 4.387 4.527 0.001 0.000 0.298 17 F C 1.735 177.513 175.800 -0.036 0.000 1.105 17 F CA 1.307 59.325 58.000 0.029 0.000 1.239 17 F CB -0.099 38.952 39.000 0.086 0.000 0.991 17 F HN -0.039 nan 8.300 nan 0.000 0.474 18 L N -0.060 121.117 121.223 -0.076 0.000 2.083 18 L HA -0.204 4.137 4.340 0.000 0.000 0.209 18 L C 2.402 179.175 176.870 -0.161 0.000 1.083 18 L CA 1.520 56.237 54.840 -0.205 0.000 0.752 18 L CB -0.730 41.142 42.059 -0.311 0.000 0.899 18 L HN 0.090 nan 8.230 nan 0.000 0.433 19 K N 0.936 121.275 120.400 -0.102 0.000 2.057 19 K HA -0.084 4.236 4.320 0.000 0.000 0.206 19 K C 2.034 178.603 176.600 -0.052 0.000 1.050 19 K CA 1.479 57.728 56.287 -0.064 0.000 0.935 19 K CB -0.322 32.157 32.500 -0.034 0.000 0.715 19 K HN 0.180 nan 8.250 nan 0.000 0.439 20 A N 0.539 123.328 122.820 -0.051 0.000 2.019 20 A HA -0.064 4.257 4.320 0.000 0.000 0.219 20 A C 1.969 179.597 177.584 0.073 0.000 1.164 20 A CA 1.339 53.387 52.037 0.017 0.000 0.644 20 A CB -0.583 18.442 19.000 0.041 0.000 0.805 20 A HN 0.336 nan 8.150 nan 0.000 0.449 21 L N -1.577 119.559 121.223 -0.146 0.000 2.599 21 L HA 0.160 4.500 4.340 0.000 0.000 0.230 21 L C 1.478 178.278 176.870 -0.118 0.000 1.141 21 L CA 0.366 55.057 54.840 -0.248 0.000 0.877 21 L CB -0.430 41.377 42.059 -0.419 0.000 1.009 21 L HN 0.549 nan 8.230 nan 0.000 0.447 22 A N 0.378 123.160 122.820 -0.064 0.000 2.846 22 A HA -0.199 4.121 4.320 0.000 0.000 0.287 22 A C 0.348 177.897 177.584 -0.058 0.000 1.469 22 A CA 0.448 52.460 52.037 -0.043 0.000 0.757 22 A CB -2.346 16.645 19.000 -0.014 0.000 1.033 22 A HN 0.336 nan 8.150 nan 0.000 0.516 23 L N -0.832 120.345 121.223 -0.077 0.000 2.466 23 L HA 0.419 4.759 4.340 0.000 0.000 0.257 23 L C -1.582 175.259 176.870 -0.048 0.000 1.189 23 L CA -2.176 52.623 54.840 -0.068 0.000 0.813 23 L CB -0.001 42.009 42.059 -0.081 0.000 1.118 23 L HN 0.150 nan 8.230 nan 0.000 0.471 24 P HA -0.048 nan 4.420 nan 0.000 0.265 24 P C 0.390 177.673 177.300 -0.027 0.000 1.193 24 P CA 0.115 63.198 63.100 -0.027 0.000 0.765 24 P CB 0.520 32.208 31.700 -0.021 0.000 0.823 25 E N 2.178 122.365 120.200 -0.022 0.000 2.114 25 E HA -0.310 4.040 4.350 0.000 0.000 0.199 25 E C 0.734 177.324 176.600 -0.016 0.000 1.008 25 E CA 1.665 58.053 56.400 -0.019 0.000 0.810 25 E CB -0.035 29.657 29.700 -0.013 0.000 0.739 25 E HN 0.414 nan 8.360 nan 0.000 0.456 26 D N 0.227 120.620 120.400 -0.012 0.000 2.183 26 D HA -0.124 4.517 4.640 0.000 0.000 0.203 26 D C 1.978 178.274 176.300 -0.006 0.000 0.969 26 D CA 0.447 54.443 54.000 -0.007 0.000 0.842 26 D CB -0.154 40.644 40.800 -0.003 0.000 0.957 26 D HN 0.213 nan 8.370 nan 0.000 0.484 27 L N 0.915 122.131 121.223 -0.012 0.000 2.056 27 L HA -0.055 4.285 4.340 0.000 0.000 0.207 27 L C 2.101 178.959 176.870 -0.019 0.000 1.078 27 L CA 1.245 56.079 54.840 -0.011 0.000 0.749 27 L CB -0.450 41.599 42.059 -0.017 0.000 0.901 27 L HN -0.058 nan 8.230 nan 0.000 0.433 28 I N -0.250 120.298 120.570 -0.037 0.000 2.163 28 I HA -0.348 3.822 4.170 0.000 0.000 0.243 28 I C 2.564 178.661 176.117 -0.033 0.000 1.085 28 I CA 1.851 63.114 61.300 -0.060 0.000 1.347 28 I CB -0.516 37.444 38.000 -0.066 0.000 1.044 28 I HN 0.334 nan 8.210 nan 0.000 0.408 29 K N 0.968 121.360 120.400 -0.015 0.000 2.103 29 K HA -0.231 4.089 4.320 0.000 0.000 0.207 29 K C 2.272 178.881 176.600 0.015 0.000 1.048 29 K CA 1.516 57.804 56.287 0.001 0.000 0.930 29 K CB -0.102 32.400 32.500 0.003 0.000 0.716 29 K HN 0.213 nan 8.250 nan 0.000 0.444 30 M N -0.146 119.463 119.600 0.016 0.000 2.388 30 M HA 0.038 4.518 4.480 0.000 0.000 0.265 30 M C 1.500 177.831 176.300 0.050 0.000 1.088 30 M CA 1.510 56.828 55.300 0.030 0.000 1.134 30 M CB -0.049 32.565 32.600 0.024 0.000 1.384 30 M HN 0.211 nan 8.290 nan 0.000 0.447 31 A N 0.937 123.789 122.820 0.052 0.000 2.220 31 A HA 0.038 4.359 4.320 0.000 0.000 0.211 31 A C 1.902 179.601 177.584 0.193 0.000 1.176 31 A CA 0.136 52.238 52.037 0.109 0.000 0.834 31 A CB -0.515 18.541 19.000 0.094 0.000 0.868 31 A HN 0.694 nan 8.150 nan 0.000 0.488 32 R N 0.603 121.166 120.500 0.105 0.000 2.249 32 R HA -0.142 4.198 4.340 0.000 0.000 0.230 32 R C 0.449 176.929 176.300 0.300 0.000 1.121 32 R CA 1.697 57.895 56.100 0.162 0.000 0.997 32 R CB -0.443 29.888 30.300 0.051 0.000 0.867 32 R HN 0.456 nan 8.270 nan 0.000 0.465 33 D N 0.415 120.930 120.400 0.191 0.000 2.431 33 D HA 0.095 4.736 4.640 0.000 0.000 0.213 33 D C 0.406 176.762 176.300 0.094 0.000 1.130 33 D CA -0.422 53.656 54.000 0.130 0.000 0.834 33 D CB -0.061 40.789 40.800 0.082 0.000 0.985 33 D HN 0.237 nan 8.370 nan 0.000 0.504 34 I N 1.140 121.786 120.570 0.127 0.000 2.471 34 I HA 0.106 4.277 4.170 0.000 0.000 0.286 34 I C 0.295 176.401 176.117 -0.018 0.000 1.079 34 I CA 0.004 61.346 61.300 0.070 0.000 1.398 34 I CB 0.587 38.649 38.000 0.104 0.000 1.403 34 I HN -0.321 nan 8.210 nan 0.000 0.530 35 K N 8.394 128.779 120.400 -0.025 0.000 2.358 35 K HA 0.461 4.781 4.320 0.000 0.000 0.260 35 K C -2.420 174.168 176.600 -0.020 0.000 0.956 35 K CA -1.543 54.706 56.287 -0.064 0.000 0.834 35 K CB 1.718 34.195 32.500 -0.039 0.000 1.102 35 K HN 0.344 nan 8.250 nan 0.000 0.431 36 P HA 0.296 nan 4.420 nan 0.000 0.281 36 P C -0.783 176.546 177.300 0.047 0.000 1.281 36 P CA -0.650 62.460 63.100 0.017 0.000 0.811 36 P CB 1.224 32.933 31.700 0.016 0.000 1.154 37 I N 0.530 121.139 120.570 0.065 0.000 2.354 37 I HA 0.287 4.457 4.170 0.000 0.000 0.292 37 I C -1.071 175.116 176.117 0.116 0.000 0.989 37 I CA -1.008 60.349 61.300 0.095 0.000 1.188 37 I CB 1.273 39.318 38.000 0.075 0.000 1.342 37 I HN -0.038 nan 8.210 nan 0.000 0.457 38 V N 6.555 126.577 119.914 0.179 0.000 2.417 38 V HA 0.393 4.513 4.120 0.000 0.000 0.291 38 V C -0.330 175.926 176.094 0.270 0.000 1.024 38 V CA -0.632 61.787 62.300 0.198 0.000 0.861 38 V CB 1.556 33.491 31.823 0.187 0.000 0.985 38 V HN 0.668 nan 8.190 nan 0.000 0.436 39 E N 4.346 124.664 120.200 0.195 0.000 2.175 39 E HA 0.620 4.971 4.350 0.000 0.000 0.278 39 E C -1.133 175.594 176.600 0.211 0.000 0.969 39 E CA -0.210 56.306 56.400 0.193 0.000 0.796 39 E CB 1.206 30.971 29.700 0.109 0.000 1.104 39 E HN 0.601 nan 8.360 nan 0.000 0.395 40 I N 4.166 124.903 120.570 0.279 0.000 2.436 40 I HA 0.266 4.437 4.170 0.000 0.000 0.289 40 I C -0.430 175.798 176.117 0.185 0.000 1.010 40 I CA -0.738 60.717 61.300 0.257 0.000 1.098 40 I CB 1.838 40.062 38.000 0.375 0.000 1.266 40 I HN 0.381 nan 8.210 nan 0.000 0.434 41 Q N 5.992 125.842 119.800 0.083 0.000 2.322 41 Q HA 0.437 4.778 4.340 0.000 0.000 0.265 41 Q C -0.931 174.984 176.000 -0.143 0.000 0.985 41 Q CA -0.581 55.216 55.803 -0.010 0.000 0.849 41 Q CB 2.719 31.435 28.738 -0.037 0.000 1.274 41 Q HN 0.476 nan 8.270 nan 0.000 0.449 42 Q N 2.612 122.288 119.800 -0.207 0.000 2.327 42 Q HA 0.356 4.697 4.340 0.000 0.000 0.270 42 Q C -1.453 174.337 176.000 -0.350 0.000 1.022 42 Q CA -0.523 54.967 55.803 -0.522 0.000 0.773 42 Q CB 1.034 29.530 28.738 -0.404 0.000 1.251 42 Q HN 0.392 nan 8.270 nan 0.000 0.457 43 K N 3.191 123.360 120.400 -0.386 0.000 2.621 43 K HA 0.465 4.785 4.320 0.000 0.000 0.233 43 K C -0.012 176.471 176.600 -0.195 0.000 0.972 43 K CA 0.027 56.185 56.287 -0.215 0.000 0.988 43 K CB 1.481 33.890 32.500 -0.151 0.000 1.187 43 K HN 0.933 nan 8.250 nan 0.000 0.471 44 G N 2.598 111.310 108.800 -0.147 0.000 2.565 44 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 44 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 44 G C 0.185 175.036 174.900 -0.082 0.000 1.165 44 G CA 0.364 45.418 45.100 -0.078 0.000 0.977 44 G HN 0.595 nan 8.290 nan 0.000 0.546 45 D N 2.200 122.597 120.400 -0.006 0.000 2.340 45 D HA 0.276 4.916 4.640 0.000 0.000 0.217 45 D C -0.094 176.284 176.300 0.130 0.000 1.081 45 D CA 0.266 54.337 54.000 0.120 0.000 0.842 45 D CB 0.119 41.005 40.800 0.142 0.000 0.934 45 D HN 0.332 nan 8.370 nan 0.000 0.511 46 D N 0.251 120.603 120.400 -0.080 0.000 2.232 46 D HA 0.237 4.877 4.640 0.000 0.000 0.242 46 D C -0.247 175.845 176.300 -0.348 0.000 1.093 46 D CA -0.174 53.763 54.000 -0.104 0.000 0.845 46 D CB 0.918 41.656 40.800 -0.103 0.000 1.124 46 D HN -0.107 nan 8.370 nan 0.000 0.467 47 F N 0.621 120.284 119.950 -0.479 0.000 2.532 47 F HA 0.466 4.993 4.527 0.000 0.000 0.321 47 F C 0.078 175.505 175.800 -0.622 0.000 1.089 47 F CA -0.970 56.642 58.000 -0.647 0.000 0.926 47 F CB 1.922 40.212 39.000 -1.183 0.000 1.168 47 F HN -0.061 nan 8.300 nan 0.000 0.459 48 V N 3.752 123.555 119.914 -0.186 0.000 2.482 48 V HA 0.505 4.626 4.120 0.000 0.000 0.295 48 V C -0.986 175.097 176.094 -0.018 0.000 1.026 48 V CA -0.747 61.486 62.300 -0.113 0.000 0.856 48 V CB 1.808 33.590 31.823 -0.069 0.000 1.001 48 V HN 0.505 nan 8.190 nan 0.000 0.424 49 V N 3.895 123.818 119.914 0.015 0.000 2.409 49 V HA 0.586 4.707 4.120 0.000 0.000 0.291 49 V C 0.042 176.184 176.094 0.081 0.000 1.020 49 V CA -0.282 62.068 62.300 0.084 0.000 0.848 49 V CB 2.095 33.995 31.823 0.128 0.000 0.990 49 V HN 0.895 nan 8.190 nan 0.000 0.430 50 T N 3.073 117.679 114.554 0.087 0.000 2.864 50 T HA 0.390 4.741 4.350 0.000 0.000 0.299 50 T C -0.024 174.727 174.700 0.085 0.000 1.011 50 T CA -0.504 61.641 62.100 0.075 0.000 0.975 50 T CB 1.253 70.157 68.868 0.060 0.000 0.962 50 T HN 0.794 nan 8.240 nan 0.000 0.448 51 S N 3.626 119.373 115.700 0.078 0.000 2.480 51 S HA 0.652 5.122 4.470 0.000 0.000 0.286 51 S C -0.557 174.081 174.600 0.062 0.000 1.180 51 S CA -0.933 57.313 58.200 0.076 0.000 1.075 51 S CB 1.097 64.341 63.200 0.073 0.000 0.996 51 S HN 0.560 nan 8.310 nan 0.000 0.487 52 K N 1.725 122.161 120.400 0.060 0.000 2.397 52 K HA 0.649 4.970 4.320 0.000 0.000 0.253 52 K C -0.694 175.933 176.600 0.045 0.000 0.932 52 K CA -0.602 55.715 56.287 0.050 0.000 0.795 52 K CB 2.283 34.811 32.500 0.047 0.000 1.159 52 K HN 0.907 nan 8.250 nan 0.000 0.424 53 T N -1.245 113.334 114.554 0.042 0.000 2.883 53 T HA 0.360 4.710 4.350 0.000 0.000 0.296 53 T C -2.285 172.436 174.700 0.036 0.000 1.117 53 T CA -1.809 60.315 62.100 0.040 0.000 1.006 53 T CB 1.656 70.551 68.868 0.045 0.000 1.191 53 T HN 0.124 nan 8.240 nan 0.000 0.508 54 P HA -0.079 nan 4.420 nan 0.000 0.216 54 P C 1.483 178.800 177.300 0.028 0.000 1.150 54 P CA 1.010 64.127 63.100 0.029 0.000 0.837 54 P CB 0.045 31.762 31.700 0.028 0.000 0.786 55 R N -0.841 119.678 120.500 0.032 0.000 2.246 55 R HA 0.118 4.458 4.340 0.000 0.000 0.199 55 R C 0.925 177.243 176.300 0.029 0.000 0.984 55 R CA 0.407 56.525 56.100 0.029 0.000 1.015 55 R CB -0.119 30.201 30.300 0.032 0.000 0.930 55 R HN 0.216 nan 8.270 nan 0.000 0.475 56 Q N 0.345 120.166 119.800 0.034 0.000 2.479 56 Q HA 0.234 4.574 4.340 0.000 0.000 0.276 56 Q C -1.797 174.225 176.000 0.037 0.000 0.989 56 Q CA -0.567 55.256 55.803 0.033 0.000 0.864 56 Q CB 2.618 31.378 28.738 0.036 0.000 1.444 56 Q HN 0.079 nan 8.270 nan 0.000 0.388 57 T N 2.130 116.704 114.554 0.033 0.000 2.812 57 T HA 0.568 4.919 4.350 0.000 0.000 0.282 57 T C -1.189 173.533 174.700 0.036 0.000 0.990 57 T CA -0.402 61.720 62.100 0.036 0.000 0.960 57 T CB 1.359 70.246 68.868 0.032 0.000 0.948 57 T HN 0.342 nan 8.240 nan 0.000 0.438 58 V N 3.910 123.850 119.914 0.044 0.000 2.483 58 V HA 0.503 4.623 4.120 0.000 0.000 0.297 58 V C 0.044 176.168 176.094 0.049 0.000 1.027 58 V CA -0.721 61.605 62.300 0.043 0.000 0.855 58 V CB 1.952 33.804 31.823 0.047 0.000 0.995 58 V HN 0.976 nan 8.190 nan 0.000 0.424 59 T N 4.683 119.263 114.554 0.043 0.000 2.859 59 T HA 0.558 4.909 4.350 0.000 0.000 0.281 59 T C -0.457 174.273 174.700 0.051 0.000 1.005 59 T CA -0.680 61.447 62.100 0.045 0.000 1.025 59 T CB 1.123 70.010 68.868 0.032 0.000 0.977 59 T HN 0.603 nan 8.240 nan 0.000 0.458 60 N N 0.736 119.475 118.700 0.064 0.000 2.277 60 N HA 0.540 5.281 4.740 0.000 0.000 0.286 60 N C -1.395 174.158 175.510 0.071 0.000 1.140 60 N CA -0.582 52.523 53.050 0.092 0.000 0.799 60 N CB 2.597 41.170 38.487 0.144 0.000 1.596 60 N HN 0.482 nan 8.380 nan 0.000 0.473 61 S N 0.803 116.549 115.700 0.077 0.000 2.548 61 S HA 0.839 5.310 4.470 0.000 0.000 0.286 61 S C -1.166 173.491 174.600 0.096 0.000 1.098 61 S CA -0.690 57.495 58.200 -0.026 0.000 0.930 61 S CB 1.257 64.442 63.200 -0.024 0.000 1.070 61 S HN 0.509 nan 8.310 nan 0.000 0.480 62 F N -1.456 118.532 119.950 0.064 0.000 2.741 62 F HA 0.758 5.285 4.527 0.000 0.000 0.311 62 F C -1.028 174.837 175.800 0.109 0.000 1.149 62 F CA -0.820 57.209 58.000 0.048 0.000 0.930 62 F CB 1.134 40.127 39.000 -0.012 0.000 1.312 62 F HN 0.343 nan 8.300 nan 0.000 0.450 63 T N 3.032 117.796 114.554 0.349 0.000 2.824 63 T HA 0.502 4.853 4.350 0.000 0.000 0.282 63 T C -0.408 174.474 174.700 0.304 0.000 0.993 63 T CA -0.664 61.599 62.100 0.272 0.000 0.967 63 T CB 1.411 70.367 68.868 0.146 0.000 0.960 63 T HN 0.666 nan 8.240 nan 0.000 0.441 64 L N 2.691 124.106 121.223 0.319 0.000 2.578 64 L HA 0.243 4.583 4.340 0.000 0.000 0.279 64 L C 1.622 178.580 176.870 0.146 0.000 1.227 64 L CA 0.723 55.694 54.840 0.219 0.000 0.900 64 L CB -0.211 41.983 42.059 0.225 0.000 1.144 64 L HN 1.116 nan 8.230 nan 0.000 0.496 65 G N 2.430 111.295 108.800 0.109 0.000 2.179 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 65 G C 0.204 175.140 174.900 0.060 0.000 0.977 65 G CA -0.102 45.042 45.100 0.073 0.000 0.641 65 G HN 0.582 nan 8.290 nan 0.000 0.533 66 K N 0.790 121.236 120.400 0.076 0.000 2.413 66 K HA 0.400 4.720 4.320 0.000 0.000 0.257 66 K C -0.032 176.604 176.600 0.060 0.000 0.946 66 K CA -0.732 55.593 56.287 0.064 0.000 0.823 66 K CB 2.161 34.706 32.500 0.075 0.000 1.109 66 K HN 0.337 nan 8.250 nan 0.000 0.427 67 E N 2.181 122.404 120.200 0.039 0.000 2.529 67 E HA 0.051 4.402 4.350 0.000 0.000 0.259 67 E C -1.032 175.593 176.600 0.041 0.000 0.966 67 E CA -0.043 56.375 56.400 0.030 0.000 0.937 67 E CB 0.569 30.282 29.700 0.021 0.000 0.923 67 E HN 0.617 nan 8.360 nan 0.000 0.468 68 A N 4.705 127.547 122.820 0.036 0.000 2.380 68 A HA 0.340 4.660 4.320 0.000 0.000 0.315 68 A C -1.037 176.566 177.584 0.031 0.000 1.101 68 A CA -0.844 51.226 52.037 0.056 0.000 0.771 68 A CB 1.404 20.470 19.000 0.111 0.000 1.287 68 A HN 0.690 nan 8.150 nan 0.000 0.436 69 D N 1.970 122.392 120.400 0.036 0.000 2.359 69 D HA 0.379 5.020 4.640 0.000 0.000 0.230 69 D C -0.461 175.850 176.300 0.019 0.000 1.118 69 D CA 0.272 54.282 54.000 0.016 0.000 0.844 69 D CB 0.932 41.741 40.800 0.015 0.000 1.059 69 D HN 0.249 nan 8.370 nan 0.000 0.493 70 I N 1.599 122.166 120.570 -0.006 0.000 2.493 70 I HA 0.274 4.445 4.170 0.000 0.000 0.298 70 I C 0.497 176.588 176.117 -0.043 0.000 0.998 70 I CA -0.399 60.895 61.300 -0.010 0.000 1.137 70 I CB 1.930 39.912 38.000 -0.030 0.000 1.310 70 I HN 0.068 nan 8.210 nan 0.000 0.445 71 T N 3.468 118.006 114.554 -0.026 0.000 2.890 71 T HA 0.338 4.688 4.350 0.000 0.000 0.295 71 T C 0.297 174.980 174.700 -0.028 0.000 0.993 71 T CA -0.576 61.496 62.100 -0.046 0.000 0.979 71 T CB 1.411 70.264 68.868 -0.024 0.000 0.967 71 T HN 0.775 nan 8.240 nan 0.000 0.441 72 T N 0.896 115.413 114.554 -0.063 0.000 2.788 72 T HA 0.285 4.635 4.350 0.000 0.000 0.287 72 T C 1.896 176.614 174.700 0.029 0.000 1.007 72 T CA -0.801 61.300 62.100 0.001 0.000 1.005 72 T CB 0.481 69.338 68.868 -0.018 0.000 1.012 72 T HN 0.696 nan 8.240 nan 0.000 0.530 73 M N -0.201 119.445 119.600 0.077 0.000 2.460 73 M HA 0.052 4.532 4.480 0.000 0.000 0.263 73 M C 0.290 176.641 176.300 0.084 0.000 1.071 73 M CA 1.332 56.679 55.300 0.079 0.000 1.096 73 M CB -0.376 32.282 32.600 0.096 0.000 1.408 73 M HN 0.411 nan 8.290 nan 0.000 0.463 74 D N 1.097 121.553 120.400 0.095 0.000 2.325 74 D HA 0.212 4.853 4.640 0.000 0.000 0.225 74 D C 1.438 177.723 176.300 -0.024 0.000 1.096 74 D CA 0.907 54.951 54.000 0.074 0.000 0.844 74 D CB 0.464 41.358 40.800 0.157 0.000 0.925 74 D HN 0.699 nan 8.370 nan 0.000 0.513 75 G N 1.824 110.605 108.800 -0.032 0.000 2.179 75 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 75 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 75 G C 0.502 175.330 174.900 -0.121 0.000 0.977 75 G CA 0.211 45.272 45.100 -0.065 0.000 0.641 75 G HN 0.387 nan 8.290 nan 0.000 0.533 76 K N 1.092 121.381 120.400 -0.185 0.000 2.339 76 K HA 0.373 4.693 4.320 0.000 0.000 0.286 76 K C 0.327 176.774 176.600 -0.254 0.000 1.050 76 K CA -0.355 55.762 56.287 -0.284 0.000 0.956 76 K CB 0.276 32.482 32.500 -0.490 0.000 0.990 76 K HN 0.040 nan 8.250 nan 0.000 0.475 77 K N 4.627 124.910 120.400 -0.196 0.000 2.143 77 K HA 0.411 4.732 4.320 0.000 0.000 0.272 77 K C -0.483 176.022 176.600 -0.158 0.000 1.001 77 K CA -0.633 55.568 56.287 -0.144 0.000 0.915 77 K CB 0.924 33.371 32.500 -0.088 0.000 1.047 77 K HN 0.581 nan 8.250 nan 0.000 0.458 78 L N -1.246 119.901 121.223 -0.126 0.000 3.020 78 L HA 0.512 4.853 4.340 0.000 0.000 0.273 78 L C -1.553 175.288 176.870 -0.049 0.000 1.018 78 L CA -1.029 53.753 54.840 -0.095 0.000 0.950 78 L CB 1.174 43.138 42.059 -0.159 0.000 1.510 78 L HN 0.341 nan 8.230 nan 0.000 0.404 79 K N 0.519 120.909 120.400 -0.017 0.000 2.324 79 K HA 0.878 5.199 4.320 0.000 0.000 0.253 79 K C -1.232 175.374 176.600 0.010 0.000 0.932 79 K CA -0.454 55.832 56.287 -0.002 0.000 0.799 79 K CB 1.965 34.467 32.500 0.005 0.000 1.154 79 K HN 0.987 nan 8.250 nan 0.000 0.425 80 C N -0.902 118.396 119.300 -0.003 0.000 3.239 80 C HA 0.547 5.007 4.460 0.000 0.000 0.329 80 C C -0.661 174.313 174.990 -0.026 0.000 1.252 80 C CA -0.812 58.204 59.018 -0.003 0.000 1.323 80 C CB 1.299 29.035 27.740 -0.006 0.000 1.663 80 C HN 0.725 nan 8.230 nan 0.000 0.487 81 T N 2.730 117.282 114.554 -0.004 0.000 2.801 81 T HA 0.485 4.835 4.350 0.000 0.000 0.306 81 T C 0.193 174.896 174.700 0.005 0.000 1.020 81 T CA -0.149 61.954 62.100 0.005 0.000 0.948 81 T CB 0.700 69.582 68.868 0.024 0.000 0.962 81 T HN 0.749 nan 8.240 nan 0.000 0.465 82 V N 6.685 126.519 119.914 -0.134 0.000 2.637 82 V HA 0.280 4.400 4.120 0.000 0.000 0.296 82 V C 0.543 176.593 176.094 -0.073 0.000 1.046 82 V CA -0.266 61.862 62.300 -0.286 0.000 1.066 82 V CB -0.093 31.262 31.823 -0.779 0.000 0.968 82 V HN 0.912 nan 8.190 nan 0.000 0.483 83 H N 3.356 122.319 119.070 -0.179 0.000 2.985 83 H HA 0.597 5.153 4.556 0.001 0.000 0.360 83 H C -1.458 173.813 175.328 -0.094 0.000 1.221 83 H CA -1.325 54.668 56.048 -0.091 0.000 1.121 83 H CB 1.612 31.344 29.762 -0.050 0.000 1.854 83 H HN 0.432 nan 8.280 nan 0.000 0.551 84 L N 1.250 122.500 121.223 0.046 0.000 2.292 84 L HA 0.563 4.903 4.340 0.000 0.000 0.284 84 L C 0.080 177.002 176.870 0.087 0.000 1.065 84 L CA -0.825 54.025 54.840 0.016 0.000 0.806 84 L CB 1.395 43.515 42.059 0.103 0.000 1.175 84 L HN 0.814 nan 8.230 nan 0.000 0.431 85 A N 2.849 125.684 122.820 0.026 0.000 2.483 85 A HA 0.441 4.761 4.320 0.000 0.000 0.308 85 A C 0.072 177.687 177.584 0.052 0.000 1.291 85 A CA -0.516 51.565 52.037 0.074 0.000 0.774 85 A CB 0.157 19.184 19.000 0.044 0.000 1.134 85 A HN 0.824 nan 8.150 nan 0.000 0.471 86 N N 1.207 119.945 118.700 0.063 0.000 2.725 86 N HA -0.205 4.535 4.740 0.000 0.000 0.251 86 N C 1.119 176.663 175.510 0.056 0.000 1.031 86 N CA 2.685 55.766 53.050 0.051 0.000 0.720 86 N CB -0.897 37.612 38.487 0.037 0.000 0.930 86 N HN 2.027 nan 8.380 nan 0.000 0.543 87 G N -1.842 107.007 108.800 0.083 0.000 2.225 87 G HA2 -0.365 3.596 3.960 0.000 0.000 0.254 87 G HA3 -0.365 3.596 3.960 0.000 0.000 0.254 87 G C 0.056 175.068 174.900 0.186 0.000 0.988 87 G CA 0.672 45.840 45.100 0.114 0.000 0.625 87 G HN 0.526 nan 8.290 nan 0.000 0.527 88 K N 0.329 120.803 120.400 0.123 0.000 2.156 88 K HA 0.673 4.994 4.320 0.000 0.000 0.271 88 K C 0.316 176.904 176.600 -0.019 0.000 0.995 88 K CA -0.726 55.637 56.287 0.127 0.000 0.890 88 K CB 1.707 34.224 32.500 0.028 0.000 1.073 88 K HN 0.159 nan 8.250 nan 0.000 0.454 89 L N 3.035 124.176 121.223 -0.136 0.000 2.319 89 L HA 0.251 4.591 4.340 0.000 0.000 0.280 89 L C -0.563 176.054 176.870 -0.421 0.000 1.099 89 L CA -0.628 53.946 54.840 -0.444 0.000 0.828 89 L CB 0.881 42.455 42.059 -0.809 0.000 1.150 89 L HN 0.302 nan 8.230 nan 0.000 0.442 90 V N 2.533 122.123 119.914 -0.540 0.000 2.531 90 V HA 0.405 4.526 4.120 0.000 0.000 0.301 90 V C -0.186 175.628 176.094 -0.467 0.000 1.034 90 V CA -0.441 61.553 62.300 -0.509 0.000 0.865 90 V CB 2.164 33.608 31.823 -0.633 0.000 0.995 90 V HN 0.720 nan 8.190 nan 0.000 0.424 91 T N 5.620 120.002 114.554 -0.286 0.000 2.892 91 T HA 0.478 4.828 4.350 0.000 0.000 0.311 91 T C -0.574 174.118 174.700 -0.012 0.000 1.033 91 T CA -0.599 61.396 62.100 -0.174 0.000 0.991 91 T CB 0.591 69.337 68.868 -0.203 0.000 0.981 91 T HN 0.559 nan 8.240 nan 0.000 0.457 92 K N 2.144 122.566 120.400 0.036 0.000 2.378 92 K HA 0.736 5.056 4.320 0.000 0.000 0.252 92 K C -0.385 176.280 176.600 0.108 0.000 0.931 92 K CA -0.810 55.525 56.287 0.080 0.000 0.794 92 K CB 2.033 34.572 32.500 0.065 0.000 1.181 92 K HN 0.659 nan 8.250 nan 0.000 0.425 93 S N -0.244 115.550 115.700 0.156 0.000 2.709 93 S HA 0.215 4.685 4.470 0.000 0.000 0.302 93 S C 0.995 175.672 174.600 0.129 0.000 1.127 93 S CA -0.872 57.414 58.200 0.144 0.000 0.905 93 S CB 1.816 65.126 63.200 0.183 0.000 1.151 93 S HN 0.803 nan 8.310 nan 0.000 0.510 94 E N 0.989 121.248 120.200 0.098 0.000 2.108 94 E HA -0.234 4.116 4.350 0.000 0.000 0.203 94 E C 0.757 177.403 176.600 0.076 0.000 1.022 94 E CA 1.510 57.952 56.400 0.070 0.000 0.823 94 E CB -0.115 29.617 29.700 0.052 0.000 0.744 94 E HN 0.666 nan 8.360 nan 0.000 0.456 95 K N -1.179 119.299 120.400 0.130 0.000 2.438 95 K HA 0.152 4.473 4.320 0.000 0.000 0.205 95 K C -0.630 176.137 176.600 0.277 0.000 1.033 95 K CA -0.386 55.964 56.287 0.104 0.000 1.089 95 K CB 0.757 33.269 32.500 0.020 0.000 0.857 95 K HN -0.007 nan 8.250 nan 0.000 0.522 96 F N 0.700 120.746 119.950 0.160 0.000 2.556 96 F HA 0.431 4.958 4.527 0.001 0.000 0.314 96 F C -1.026 174.858 175.800 0.139 0.000 1.106 96 F CA -0.789 57.349 58.000 0.231 0.000 0.911 96 F CB 2.169 41.312 39.000 0.237 0.000 1.190 96 F HN -0.282 nan 8.300 nan 0.000 0.448 97 S N 4.289 119.674 115.700 -0.524 0.000 2.614 97 S HA 0.395 4.865 4.470 0.000 0.000 0.288 97 S C -1.943 172.371 174.600 -0.476 0.000 1.137 97 S CA -0.392 57.612 58.200 -0.327 0.000 0.992 97 S CB 0.536 63.632 63.200 -0.172 0.000 1.026 97 S HN 0.890 nan 8.310 nan 0.000 0.486 98 H N 2.926 121.798 119.070 -0.330 0.000 3.092 98 H HA 0.441 4.997 4.556 0.000 0.000 0.308 98 H C -0.838 174.366 175.328 -0.207 0.000 1.047 98 H CA -0.445 55.452 56.048 -0.253 0.000 1.466 98 H CB 0.689 30.403 29.762 -0.079 0.000 1.597 98 H HN 0.565 nan 8.280 nan 0.000 0.512 99 E N 3.743 123.990 120.200 0.077 0.000 2.191 99 E HA 0.241 4.592 4.350 0.000 0.000 0.274 99 E C -0.842 175.773 176.600 0.026 0.000 0.948 99 E CA -0.864 55.525 56.400 -0.019 0.000 0.802 99 E CB 2.348 32.011 29.700 -0.063 0.000 1.137 99 E HN 0.571 nan 8.360 nan 0.000 0.397 100 Q N 2.134 121.902 119.800 -0.053 0.000 2.310 100 Q HA 0.289 4.629 4.340 0.000 0.000 0.270 100 Q C -1.176 174.893 176.000 0.115 0.000 1.025 100 Q CA -0.419 55.379 55.803 -0.008 0.000 0.772 100 Q CB 2.567 31.235 28.738 -0.118 0.000 1.253 100 Q HN 0.447 nan 8.270 nan 0.000 0.450 101 E N 2.271 122.515 120.200 0.072 0.000 2.210 101 E HA 0.540 4.890 4.350 0.000 0.000 0.266 101 E C -1.522 175.047 176.600 -0.051 0.000 0.883 101 E CA -0.698 55.733 56.400 0.051 0.000 0.761 101 E CB 1.773 31.476 29.700 0.004 0.000 1.156 101 E HN 0.289 nan 8.360 nan 0.000 0.412 102 V N 4.350 124.162 119.914 -0.171 0.000 2.604 102 V HA 0.415 4.535 4.120 0.000 0.000 0.305 102 V C -0.635 175.384 176.094 -0.125 0.000 1.043 102 V CA -0.719 61.443 62.300 -0.231 0.000 0.888 102 V CB 1.857 33.388 31.823 -0.486 0.000 0.995 102 V HN 0.640 nan 8.190 nan 0.000 0.429 103 K N 3.464 123.849 120.400 -0.025 0.000 2.621 103 K HA 0.600 4.920 4.320 0.000 0.000 0.233 103 K C 0.498 177.129 176.600 0.052 0.000 0.972 103 K CA 0.478 56.766 56.287 0.003 0.000 0.988 103 K CB 0.910 33.417 32.500 0.012 0.000 1.187 103 K HN 1.060 nan 8.250 nan 0.000 0.471 104 G N 3.810 112.638 108.800 0.047 0.000 2.536 104 G HA2 -0.403 3.557 3.960 0.000 0.000 0.280 104 G HA3 -0.403 3.557 3.960 0.000 0.000 0.280 104 G C 0.038 175.025 174.900 0.145 0.000 1.152 104 G CA 0.483 45.623 45.100 0.066 0.000 0.970 104 G HN 0.803 nan 8.290 nan 0.000 0.549 105 N N 1.551 120.326 118.700 0.124 0.000 2.295 105 N HA 0.316 5.056 4.740 0.000 0.000 0.221 105 N C -0.005 175.699 175.510 0.324 0.000 1.129 105 N CA 0.528 53.660 53.050 0.137 0.000 0.836 105 N CB 0.732 39.202 38.487 -0.027 0.000 1.040 105 N HN 0.596 nan 8.380 nan 0.000 0.494 106 E N 0.522 120.934 120.200 0.352 0.000 2.212 106 E HA 0.331 4.682 4.350 0.000 0.000 0.268 106 E C -1.085 175.667 176.600 0.253 0.000 0.902 106 E CA -0.488 56.118 56.400 0.342 0.000 0.779 106 E CB 2.446 32.266 29.700 0.200 0.000 1.172 106 E HN 0.271 nan 8.360 nan 0.000 0.409 107 M N 2.152 121.853 119.600 0.167 0.000 2.457 107 M HA 0.439 4.919 4.480 0.000 0.000 0.300 107 M C -1.795 174.465 176.300 -0.066 0.000 1.141 107 M CA -0.812 54.420 55.300 -0.114 0.000 0.901 107 M CB 1.940 34.213 32.600 -0.544 0.000 1.687 107 M HN 0.185 nan 8.290 nan 0.000 0.449 108 V N 3.506 123.371 119.914 -0.083 0.000 2.525 108 V HA 0.454 4.574 4.120 0.000 0.000 0.299 108 V C -1.032 175.012 176.094 -0.084 0.000 1.034 108 V CA -0.642 61.609 62.300 -0.081 0.000 0.863 108 V CB 1.994 33.784 31.823 -0.054 0.000 0.999 108 V HN 0.869 nan 8.190 nan 0.000 0.423 109 E N 2.161 122.295 120.200 -0.111 0.000 2.183 109 E HA 0.632 4.982 4.350 0.000 0.000 0.271 109 E C -0.884 175.619 176.600 -0.162 0.000 0.919 109 E CA -0.600 55.738 56.400 -0.103 0.000 0.781 109 E CB 2.165 31.804 29.700 -0.102 0.000 1.140 109 E HN 0.618 nan 8.360 nan 0.000 0.402 110 T N 3.310 117.773 114.554 -0.151 0.000 2.833 110 T HA 0.461 4.811 4.350 0.000 0.000 0.297 110 T C -0.307 174.238 174.700 -0.258 0.000 1.015 110 T CA -0.478 61.515 62.100 -0.179 0.000 0.963 110 T CB 0.145 68.945 68.868 -0.114 0.000 0.955 110 T HN 0.275 nan 8.240 nan 0.000 0.449 111 I N 2.993 123.348 120.570 -0.358 0.000 2.389 111 I HA 0.412 4.583 4.170 0.000 0.000 0.288 111 I C 0.098 176.066 176.117 -0.247 0.000 0.999 111 I CA -0.585 60.437 61.300 -0.463 0.000 1.129 111 I CB 1.907 39.491 38.000 -0.693 0.000 1.288 111 I HN 0.456 nan 8.210 nan 0.000 0.444 112 T N 5.867 120.288 114.554 -0.222 0.000 2.856 112 T HA 0.683 5.033 4.350 0.000 0.000 0.283 112 T C -1.067 173.704 174.700 0.118 0.000 1.008 112 T CA -0.593 61.509 62.100 0.002 0.000 0.997 112 T CB 1.708 70.543 68.868 -0.055 0.000 0.992 112 T HN 0.364 nan 8.240 nan 0.000 0.454 113 F N 0.542 120.551 119.950 0.097 0.000 2.669 113 F HA 0.481 5.008 4.527 0.000 0.000 0.315 113 F C 0.478 176.280 175.800 0.003 0.000 1.109 113 F CA -0.059 57.984 58.000 0.072 0.000 1.028 113 F CB 1.099 40.164 39.000 0.109 0.000 1.287 113 F HN 0.815 nan 8.300 nan 0.000 0.452 114 G N 3.246 111.557 108.800 -0.816 0.000 2.390 114 G HA2 0.166 4.127 3.960 0.000 0.000 0.299 114 G HA3 0.166 4.127 3.960 0.000 0.000 0.299 114 G C 1.226 176.013 174.900 -0.188 0.000 1.002 114 G CA 1.271 46.059 45.100 -0.520 0.000 0.979 114 G HN 2.449 nan 8.290 nan 0.000 0.513 115 G N -3.318 105.403 108.800 -0.131 0.000 2.184 115 G HA2 -0.076 3.884 3.960 0.000 0.000 0.264 115 G HA3 -0.076 3.884 3.960 0.000 0.000 0.264 115 G C 0.415 175.316 174.900 0.002 0.000 0.975 115 G CA 0.663 45.729 45.100 -0.056 0.000 0.642 115 G HN 1.692 nan 8.290 nan 0.000 0.536 116 V N 1.247 121.193 119.914 0.053 0.000 2.435 116 V HA 0.655 4.775 4.120 0.000 0.000 0.290 116 V C 0.283 176.491 176.094 0.190 0.000 1.030 116 V CA -0.102 62.276 62.300 0.130 0.000 0.881 116 V CB 1.834 33.771 31.823 0.191 0.000 0.983 116 V HN 0.223 nan 8.190 nan 0.000 0.445 117 T N 6.292 120.913 114.554 0.113 0.000 2.788 117 T HA 0.479 4.829 4.350 0.000 0.000 0.296 117 T C -0.472 174.233 174.700 0.008 0.000 1.009 117 T CA -0.205 61.925 62.100 0.050 0.000 0.949 117 T CB 0.902 69.767 68.868 -0.005 0.000 0.946 117 T HN 0.470 nan 8.240 nan 0.000 0.453 118 L N 5.492 126.659 121.223 -0.093 0.000 2.312 118 L HA 0.652 4.992 4.340 0.000 0.000 0.281 118 L C -0.936 175.796 176.870 -0.230 0.000 1.070 118 L CA -0.184 54.529 54.840 -0.212 0.000 0.805 118 L CB 0.323 42.018 42.059 -0.607 0.000 1.174 118 L HN 0.590 nan 8.230 nan 0.000 0.434 119 I N 5.610 126.075 120.570 -0.174 0.000 2.389 119 I HA 0.480 4.650 4.170 0.000 0.000 0.288 119 I C -0.354 175.640 176.117 -0.205 0.000 0.999 119 I CA -0.610 60.587 61.300 -0.173 0.000 1.129 119 I CB 1.448 39.379 38.000 -0.116 0.000 1.288 119 I HN 0.648 nan 8.210 nan 0.000 0.444 120 R N 7.155 127.516 120.500 -0.232 0.000 2.409 120 R HA 0.543 4.883 4.340 0.000 0.000 0.313 120 R C -1.061 175.091 176.300 -0.246 0.000 0.953 120 R CA -0.685 55.261 56.100 -0.256 0.000 0.849 120 R CB 1.131 31.266 30.300 -0.275 0.000 1.171 120 R HN 0.630 nan 8.270 nan 0.000 0.458 121 R N 2.253 122.546 120.500 -0.345 0.000 2.346 121 R HA 0.420 4.760 4.340 0.000 0.000 0.311 121 R C -0.763 175.228 176.300 -0.514 0.000 0.983 121 R CA -0.570 55.268 56.100 -0.437 0.000 0.880 121 R CB 2.168 32.092 30.300 -0.627 0.000 1.100 121 R HN 0.526 nan 8.270 nan 0.000 0.453 122 S N 1.714 117.350 115.700 -0.106 0.000 2.599 122 S HA 0.481 4.952 4.470 0.000 0.000 0.287 122 S C -1.139 173.801 174.600 0.566 0.000 1.105 122 S CA -1.086 57.253 58.200 0.231 0.000 0.899 122 S CB 2.087 65.439 63.200 0.253 0.000 1.100 122 S HN 0.587 nan 8.310 nan 0.000 0.482 123 K N 0.553 121.299 120.400 0.577 0.000 2.371 123 K HA 0.566 4.887 4.320 0.000 0.000 0.251 123 K C -0.905 175.797 176.600 0.170 0.000 0.934 123 K CA -0.941 55.581 56.287 0.392 0.000 0.798 123 K CB 2.005 34.605 32.500 0.166 0.000 1.204 123 K HN 0.473 nan 8.250 nan 0.000 0.427 124 R N 2.167 122.562 120.500 -0.175 0.000 2.537 124 R HA 0.127 4.467 4.340 0.000 0.000 0.280 124 R C -0.075 176.045 176.300 -0.301 0.000 1.058 124 R CA 0.166 55.883 56.100 -0.639 0.000 1.057 124 R CB 0.296 30.056 30.300 -0.900 0.000 0.973 124 R HN 0.587 nan 8.270 nan 0.000 0.438 125 V N 0.000 119.743 119.914 -0.285 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.208 62.300 -0.154 0.000 1.235 125 V CB 0.000 31.730 31.823 -0.154 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556