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 3gt7_1_A DATA FIRST_RESID 11 DATA SEQUENCE AGEILIVEDS PTQAEHLKHI LEETGYQTEH VRNGREAVRF LSLTRPDLII DATA SEQUENCE SDVLMPEMDG YALCRWLKGQ PDLRTIPVIL LTILSDPRDV VRSLECGADD DATA SEQUENCE FITKPCKDVV LASHVKRLLS GVKRTXXXXX XESITLAF 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.667 177.584 0.139 0.000 1.274 11 A CA 0.000 52.075 52.037 0.063 0.000 0.836 11 A CB 0.000 19.027 19.000 0.045 0.000 0.831 12 G N 1.560 110.467 108.800 0.179 0.000 2.491 12 G HA2 0.240 4.206 3.960 0.010 0.000 0.508 12 G HA3 0.240 4.206 3.960 0.010 0.000 0.508 12 G C -0.874 174.150 174.900 0.207 0.000 1.143 12 G CA -0.329 44.944 45.100 0.288 0.000 1.277 12 G HN 0.764 nan 8.290 nan 0.000 0.599 13 E N 1.527 121.791 120.200 0.107 0.000 2.081 13 E HA 0.499 4.855 4.350 0.010 0.000 0.281 13 E C 0.040 176.660 176.600 0.034 0.000 0.986 13 E CA -0.363 56.088 56.400 0.085 0.000 0.796 13 E CB 1.064 30.821 29.700 0.094 0.000 1.085 13 E HN 0.486 nan 8.360 nan 0.000 0.398 14 I N 4.605 125.176 120.570 0.001 0.000 2.406 14 I HA 0.184 4.360 4.170 0.010 0.000 0.290 14 I C -0.378 175.690 176.117 -0.082 0.000 0.999 14 I CA -1.022 60.237 61.300 -0.067 0.000 1.124 14 I CB 1.640 39.554 38.000 -0.144 0.000 1.289 14 I HN 0.274 nan 8.210 nan 0.000 0.441 15 L N 8.480 129.633 121.223 -0.116 0.000 2.257 15 L HA 0.516 4.862 4.340 0.010 0.000 0.290 15 L C -0.592 176.175 176.870 -0.172 0.000 1.044 15 L CA 0.149 54.850 54.840 -0.232 0.000 0.810 15 L CB 0.494 42.355 42.059 -0.329 0.000 1.193 15 L HN 0.376 nan 8.230 nan 0.000 0.425 16 I N 5.931 126.414 120.570 -0.146 0.000 2.325 16 I HA 0.281 4.457 4.170 0.010 0.000 0.291 16 I C -0.517 175.566 176.117 -0.057 0.000 1.019 16 I CA -0.631 60.627 61.300 -0.070 0.000 1.302 16 I CB 1.387 39.376 38.000 -0.017 0.000 1.401 16 I HN 0.260 nan 8.210 nan 0.000 0.485 17 V N 5.679 125.557 119.914 -0.061 0.000 2.294 17 V HA 0.433 4.559 4.120 0.010 0.000 0.272 17 V C -0.333 175.748 176.094 -0.021 0.000 1.027 17 V CA -0.362 61.896 62.300 -0.069 0.000 0.823 17 V CB 0.816 32.583 31.823 -0.093 0.000 1.030 17 V HN 0.728 nan 8.190 nan 0.000 0.457 18 E N 2.621 122.844 120.200 0.039 0.000 2.307 18 E HA 0.307 4.663 4.350 0.010 0.000 0.280 18 E C -0.065 176.606 176.600 0.119 0.000 0.900 18 E CA -0.367 56.074 56.400 0.068 0.000 0.790 18 E CB 1.992 31.733 29.700 0.069 0.000 1.261 18 E HN 0.454 nan 8.360 nan 0.000 0.405 19 D N 2.102 122.528 120.400 0.044 0.000 2.194 19 D HA -0.011 4.635 4.640 0.010 0.000 0.204 19 D C 0.224 176.554 176.300 0.050 0.000 0.964 19 D CA 0.682 54.705 54.000 0.039 0.000 0.846 19 D CB 0.370 41.170 40.800 -0.000 0.000 0.962 19 D HN 0.229 nan 8.370 nan 0.000 0.490 20 S N -0.085 115.632 115.700 0.027 0.000 2.455 20 S HA 0.167 4.643 4.470 0.010 0.000 0.278 20 S C -1.764 172.830 174.600 -0.009 0.000 1.216 20 S CA -1.308 56.896 58.200 0.008 0.000 1.055 20 S CB 1.149 64.345 63.200 -0.007 0.000 0.939 20 S HN -0.063 nan 8.310 nan 0.000 0.494 21 P HA -0.067 nan 4.420 nan 0.000 0.218 21 P C 1.559 178.800 177.300 -0.098 0.000 1.149 21 P CA 1.215 64.278 63.100 -0.061 0.000 0.817 21 P CB -0.144 31.546 31.700 -0.015 0.000 0.785 22 T N -3.364 111.161 114.554 -0.048 0.000 2.896 22 T HA -0.089 4.267 4.350 0.010 0.000 0.263 22 T C 1.919 176.610 174.700 -0.014 0.000 1.050 22 T CA 0.806 62.889 62.100 -0.027 0.000 1.140 22 T CB -0.970 67.894 68.868 -0.008 0.000 0.877 22 T HN 0.136 nan 8.240 nan 0.000 0.457 23 Q N 1.061 120.847 119.800 -0.022 0.000 2.119 23 Q HA 0.110 4.456 4.340 0.010 0.000 0.201 23 Q C 2.819 178.811 176.000 -0.014 0.000 0.972 23 Q CA 1.305 57.109 55.803 0.001 0.000 0.847 23 Q CB -0.461 28.270 28.738 -0.011 0.000 0.903 23 Q HN 0.703 nan 8.270 nan 0.000 0.433 24 A N 1.119 123.876 122.820 -0.105 0.000 1.908 24 A HA -0.269 4.057 4.320 0.010 0.000 0.218 24 A C 1.952 179.388 177.584 -0.247 0.000 1.181 24 A CA 1.822 53.721 52.037 -0.230 0.000 0.627 24 A CB -0.483 18.182 19.000 -0.559 0.000 0.818 24 A HN 0.283 nan 8.150 nan 0.000 0.445 25 E N -0.606 119.459 120.200 -0.225 0.000 2.077 25 E HA -0.228 4.128 4.350 0.010 0.000 0.193 25 E C 1.789 178.253 176.600 -0.225 0.000 0.989 25 E CA 1.811 58.050 56.400 -0.269 0.000 0.800 25 E CB -0.463 29.130 29.700 -0.179 0.000 0.746 25 E HN 0.789 nan 8.360 nan 0.000 0.452 26 H N -0.407 118.615 119.070 -0.080 0.000 2.353 26 H HA -0.037 4.524 4.556 0.009 0.000 0.300 26 H C 1.865 177.194 175.328 0.001 0.000 1.090 26 H CA 1.948 58.017 56.048 0.035 0.000 1.327 26 H CB -0.183 29.597 29.762 0.031 0.000 1.383 26 H HN 0.189 nan 8.280 nan 0.000 0.508 27 L N 0.128 121.312 121.223 -0.066 0.000 2.093 27 L HA -0.141 4.205 4.340 0.010 0.000 0.208 27 L C 2.714 179.506 176.870 -0.130 0.000 1.085 27 L CA 1.508 56.288 54.840 -0.100 0.000 0.755 27 L CB -0.390 41.640 42.059 -0.047 0.000 0.904 27 L HN 0.261 nan 8.230 nan 0.000 0.435 28 K N -0.757 119.535 120.400 -0.179 0.000 2.026 28 K HA -0.204 4.122 4.320 0.010 0.000 0.208 28 K C 2.267 178.775 176.600 -0.153 0.000 1.048 28 K CA 1.329 57.503 56.287 -0.189 0.000 0.929 28 K CB -0.052 32.277 32.500 -0.284 0.000 0.713 28 K HN 0.342 nan 8.250 nan 0.000 0.439 29 H N 0.928 119.936 119.070 -0.104 0.000 2.267 29 H HA -0.162 4.398 4.556 0.007 0.000 0.297 29 H C 2.278 177.538 175.328 -0.113 0.000 1.080 29 H CA 1.915 57.901 56.048 -0.104 0.000 1.278 29 H CB -0.532 29.161 29.762 -0.114 0.000 1.365 29 H HN 0.433 nan 8.280 nan 0.000 0.489 30 I N -1.168 119.365 120.570 -0.062 0.000 2.676 30 I HA -0.102 4.074 4.170 0.010 0.000 0.259 30 I C 2.021 178.141 176.117 0.006 0.000 1.194 30 I CA 1.149 62.405 61.300 -0.074 0.000 1.473 30 I CB -0.345 37.548 38.000 -0.178 0.000 1.096 30 I HN -0.004 nan 8.210 nan 0.000 0.443 31 L N 0.567 121.809 121.223 0.031 0.000 2.162 31 L HA 0.055 4.401 4.340 0.010 0.000 0.205 31 L C 2.505 179.472 176.870 0.162 0.000 1.086 31 L CA 0.920 55.854 54.840 0.157 0.000 0.778 31 L CB -0.416 41.718 42.059 0.125 0.000 0.928 31 L HN 0.213 nan 8.230 nan 0.000 0.446 32 E N 0.193 120.438 120.200 0.075 0.000 2.152 32 E HA -0.197 4.159 4.350 0.010 0.000 0.192 32 E C 1.895 178.498 176.600 0.006 0.000 0.983 32 E CA 0.766 57.193 56.400 0.045 0.000 0.818 32 E CB 0.106 29.828 29.700 0.037 0.000 0.758 32 E HN 0.450 nan 8.360 nan 0.000 0.467 33 E N -0.116 120.091 120.200 0.011 0.000 2.204 33 E HA -0.122 4.234 4.350 0.010 0.000 0.194 33 E C 1.766 178.340 176.600 -0.044 0.000 0.989 33 E CA 1.547 57.940 56.400 -0.011 0.000 0.824 33 E CB 0.113 29.811 29.700 -0.004 0.000 0.756 33 E HN 0.282 nan 8.360 nan 0.000 0.477 34 T N -3.613 110.905 114.554 -0.060 0.000 3.081 34 T HA 0.284 4.640 4.350 0.010 0.000 0.250 34 T C 1.368 175.874 174.700 -0.323 0.000 1.100 34 T CA 0.301 62.319 62.100 -0.137 0.000 1.038 34 T CB 0.936 69.762 68.868 -0.070 0.000 0.962 34 T HN 0.241 nan 8.240 nan 0.000 0.516 35 G N 0.216 108.847 108.800 -0.282 0.000 2.205 35 G HA2 -0.140 3.826 3.960 0.010 0.000 0.180 35 G HA3 -0.140 3.826 3.960 0.010 0.000 0.180 35 G C -0.257 174.467 174.900 -0.293 0.000 1.004 35 G CA -0.698 44.225 45.100 -0.294 0.000 0.670 35 G HN 0.509 nan 8.290 nan 0.000 0.496 36 Y N 0.998 121.299 120.300 0.000 0.000 2.301 36 Y HA 0.656 5.211 4.550 0.008 0.000 0.328 36 Y C 0.848 176.749 175.900 0.002 0.000 1.242 36 Y CA -0.605 57.496 58.100 0.002 0.000 1.323 36 Y CB 0.723 39.182 38.460 -0.002 0.000 1.266 36 Y HN 0.073 nan 8.280 nan 0.000 0.527 37 Q N 1.668 121.577 119.800 0.182 0.000 2.241 37 Q HA 0.357 4.703 4.340 0.010 0.000 0.254 37 Q C -0.665 175.393 176.000 0.096 0.000 0.917 37 Q CA -0.392 55.475 55.803 0.108 0.000 0.919 37 Q CB 1.615 30.406 28.738 0.087 0.000 1.237 37 Q HN 0.905 nan 8.270 nan 0.000 0.434 38 T N 0.257 114.847 114.554 0.059 0.000 2.907 38 T HA 0.660 5.016 4.350 0.010 0.000 0.292 38 T C -0.589 174.117 174.700 0.011 0.000 1.043 38 T CA -0.834 61.279 62.100 0.022 0.000 1.003 38 T CB 2.121 70.989 68.868 -0.001 0.000 1.084 38 T HN 0.402 nan 8.240 nan 0.000 0.483 39 E N 0.823 121.000 120.200 -0.039 0.000 2.343 39 E HA 0.328 4.684 4.350 0.010 0.000 0.270 39 E C -1.224 175.313 176.600 -0.105 0.000 0.895 39 E CA -0.709 55.650 56.400 -0.069 0.000 0.767 39 E CB 2.297 31.917 29.700 -0.133 0.000 1.248 39 E HN 0.854 nan 8.360 nan 0.000 0.440 40 H N 0.466 119.430 119.070 -0.177 0.000 2.572 40 H HA 0.627 5.187 4.556 0.007 0.000 0.359 40 H C -1.507 173.721 175.328 -0.166 0.000 1.134 40 H CA -0.721 55.229 56.048 -0.163 0.000 1.187 40 H CB 1.703 31.402 29.762 -0.104 0.000 1.597 40 H HN 0.208 nan 8.280 nan 0.000 0.524 41 V N 5.009 124.523 119.914 -0.666 0.000 3.049 41 V HA 0.238 4.364 4.120 0.010 0.000 0.309 41 V C 0.579 176.339 176.094 -0.557 0.000 1.148 41 V CA -0.565 61.388 62.300 -0.579 0.000 0.990 41 V CB 2.389 34.006 31.823 -0.343 0.000 1.039 41 V HN 0.887 nan 8.190 nan 0.000 0.430 42 R N 1.476 121.756 120.500 -0.367 0.000 2.189 42 R HA 0.223 4.569 4.340 0.010 0.000 0.203 42 R C 0.068 176.304 176.300 -0.106 0.000 1.012 42 R CA 0.787 56.773 56.100 -0.191 0.000 1.015 42 R CB 0.239 30.463 30.300 -0.127 0.000 0.938 42 R HN 0.890 nan 8.270 nan 0.000 0.472 43 N N -3.361 115.268 118.700 -0.119 0.000 3.243 43 N HA 0.155 4.901 4.740 0.010 0.000 0.280 43 N C 0.554 175.997 175.510 -0.111 0.000 1.545 43 N CA -0.386 52.606 53.050 -0.096 0.000 0.854 43 N CB 0.220 38.659 38.487 -0.079 0.000 1.612 43 N HN -0.150 nan 8.380 nan 0.000 0.577 44 G N -0.512 108.223 108.800 -0.107 0.000 2.408 44 G HA2 -0.255 3.711 3.960 0.010 0.000 0.217 44 G HA3 -0.255 3.711 3.960 0.010 0.000 0.217 44 G C 1.392 176.182 174.900 -0.184 0.000 1.150 44 G CA 0.793 45.815 45.100 -0.130 0.000 0.776 44 G HN 0.560 nan 8.290 nan 0.000 0.542 45 R N 0.963 121.364 120.500 -0.165 0.000 2.115 45 R HA 0.028 4.374 4.340 0.010 0.000 0.230 45 R C 2.343 178.554 176.300 -0.149 0.000 1.111 45 R CA 1.494 57.485 56.100 -0.181 0.000 0.976 45 R CB -0.458 29.763 30.300 -0.132 0.000 0.870 45 R HN 0.502 nan 8.270 nan 0.000 0.445 46 E N -0.665 119.465 120.200 -0.116 0.000 2.107 46 E HA -0.083 4.273 4.350 0.010 0.000 0.191 46 E C 1.862 178.430 176.600 -0.054 0.000 0.982 46 E CA 0.971 57.321 56.400 -0.083 0.000 0.809 46 E CB -0.117 29.523 29.700 -0.098 0.000 0.756 46 E HN 0.428 nan 8.360 nan 0.000 0.459 47 A N 1.185 123.949 122.820 -0.092 0.000 1.902 47 A HA -0.148 4.178 4.320 0.010 0.000 0.217 47 A C 2.525 180.099 177.584 -0.017 0.000 1.181 47 A CA 1.134 53.140 52.037 -0.051 0.000 0.623 47 A CB -0.731 18.217 19.000 -0.086 0.000 0.818 47 A HN 0.101 nan 8.150 nan 0.000 0.443 48 V N 0.228 120.022 119.914 -0.200 0.000 2.252 48 V HA -0.330 3.796 4.120 0.010 0.000 0.249 48 V C 2.656 178.706 176.094 -0.073 0.000 1.056 48 V CA 2.412 64.518 62.300 -0.324 0.000 1.022 48 V CB -0.868 30.574 31.823 -0.635 0.000 0.641 48 V HN 0.529 nan 8.190 nan 0.000 0.445 49 R N -1.239 119.232 120.500 -0.049 0.000 2.096 49 R HA -0.171 4.175 4.340 0.010 0.000 0.235 49 R C 2.245 178.578 176.300 0.056 0.000 1.127 49 R CA 1.917 58.018 56.100 0.003 0.000 0.968 49 R CB -0.525 29.770 30.300 -0.007 0.000 0.861 49 R HN 0.561 nan 8.270 nan 0.000 0.440 50 F N 1.328 121.252 119.950 -0.043 0.000 2.134 50 F HA -0.129 4.403 4.527 0.007 0.000 0.299 50 F C 1.798 177.605 175.800 0.012 0.000 1.097 50 F CA 1.374 59.362 58.000 -0.020 0.000 1.264 50 F CB -0.029 38.952 39.000 -0.031 0.000 1.001 50 F HN -0.104 nan 8.300 nan 0.000 0.479 51 L N -0.811 120.541 121.223 0.216 0.000 2.552 51 L HA -0.066 4.280 4.340 0.010 0.000 0.227 51 L C 2.234 179.162 176.870 0.096 0.000 1.146 51 L CA 0.389 55.342 54.840 0.187 0.000 0.858 51 L CB -0.623 41.622 42.059 0.310 0.000 0.969 51 L HN 0.034 nan 8.230 nan 0.000 0.451 52 S N 0.247 115.982 115.700 0.057 0.000 2.402 52 S HA -0.114 4.362 4.470 0.010 0.000 0.229 52 S C 1.722 176.303 174.600 -0.032 0.000 1.021 52 S CA 1.258 59.478 58.200 0.034 0.000 0.974 52 S CB 0.004 63.221 63.200 0.027 0.000 0.800 52 S HN 0.337 nan 8.310 nan 0.000 0.484 53 L N 0.390 121.542 121.223 -0.119 0.000 2.388 53 L HA 0.318 4.665 4.340 0.010 0.000 0.209 53 L C 0.048 176.795 176.870 -0.205 0.000 1.061 53 L CA 1.047 55.794 54.840 -0.156 0.000 0.834 53 L CB 0.073 42.022 42.059 -0.183 0.000 1.029 53 L HN 0.049 nan 8.230 nan 0.000 0.473 54 T N 0.757 115.099 114.554 -0.353 0.000 2.856 54 T HA 0.460 4.816 4.350 0.010 0.000 0.283 54 T C -0.646 173.989 174.700 -0.107 0.000 1.008 54 T CA -0.402 61.493 62.100 -0.341 0.000 0.997 54 T CB 2.134 70.557 68.868 -0.741 0.000 0.992 54 T HN 0.060 nan 8.240 nan 0.000 0.454 55 R N 3.227 123.728 120.500 0.002 0.000 2.288 55 R HA 0.455 4.801 4.340 0.010 0.000 0.326 55 R C -2.426 173.948 176.300 0.123 0.000 0.959 55 R CA -1.725 54.422 56.100 0.079 0.000 0.834 55 R CB 0.733 31.059 30.300 0.043 0.000 1.157 55 R HN 0.412 nan 8.270 nan 0.000 0.470 56 P HA 0.183 nan 4.420 nan 0.000 0.278 56 P C -0.617 176.726 177.300 0.071 0.000 1.266 56 P CA -0.413 62.772 63.100 0.141 0.000 0.807 56 P CB 1.137 32.923 31.700 0.144 0.000 1.094 57 D N -0.713 119.712 120.400 0.042 0.000 2.213 57 D HA 0.091 4.737 4.640 0.010 0.000 0.205 57 D C 0.537 176.829 176.300 -0.014 0.000 0.961 57 D CA 1.022 55.031 54.000 0.015 0.000 0.853 57 D CB 0.441 41.250 40.800 0.014 0.000 0.967 57 D HN 0.178 nan 8.370 nan 0.000 0.496 58 L N 0.108 121.310 121.223 -0.036 0.000 2.465 58 L HA 0.430 4.776 4.340 0.010 0.000 0.257 58 L C -1.726 175.109 176.870 -0.059 0.000 0.988 58 L CA -0.647 54.155 54.840 -0.062 0.000 0.827 58 L CB 2.689 44.675 42.059 -0.122 0.000 1.397 58 L HN -0.292 nan 8.230 nan 0.000 0.410 59 I N 4.038 124.575 120.570 -0.054 0.000 2.465 59 I HA 0.465 4.642 4.170 0.010 0.000 0.291 59 I C -0.799 175.275 176.117 -0.072 0.000 1.014 59 I CA -0.477 60.788 61.300 -0.058 0.000 1.093 59 I CB 1.960 39.944 38.000 -0.025 0.000 1.267 59 I HN 0.371 nan 8.210 nan 0.000 0.431 60 I N 4.399 124.922 120.570 -0.079 0.000 2.389 60 I HA 0.414 4.590 4.170 0.010 0.000 0.288 60 I C -0.211 175.866 176.117 -0.067 0.000 0.999 60 I CA -0.353 60.904 61.300 -0.073 0.000 1.129 60 I CB 1.791 39.749 38.000 -0.070 0.000 1.288 60 I HN 0.457 nan 8.210 nan 0.000 0.444 61 S N 4.479 120.139 115.700 -0.066 0.000 2.526 61 S HA 0.342 4.818 4.470 0.010 0.000 0.293 61 S C -0.774 173.783 174.600 -0.073 0.000 1.092 61 S CA -0.636 57.523 58.200 -0.068 0.000 0.980 61 S CB 1.873 65.032 63.200 -0.067 0.000 1.048 61 S HN 0.638 nan 8.310 nan 0.000 0.483 62 D N 1.916 122.273 120.400 -0.072 0.000 2.433 62 D HA 0.318 4.964 4.640 0.010 0.000 0.255 62 D C 1.086 177.301 176.300 -0.142 0.000 1.226 62 D CA -0.294 53.657 54.000 -0.083 0.000 1.015 62 D CB 1.630 42.395 40.800 -0.058 0.000 1.091 62 D HN 0.308 nan 8.370 nan 0.000 0.527 63 V N 0.447 120.252 119.914 -0.181 0.000 2.403 63 V HA 0.072 4.198 4.120 0.010 0.000 0.239 63 V C 0.913 176.875 176.094 -0.219 0.000 1.041 63 V CA 0.440 62.541 62.300 -0.331 0.000 1.051 63 V CB -0.056 31.494 31.823 -0.454 0.000 0.704 63 V HN 0.389 nan 8.190 nan 0.000 0.472 64 L N 1.582 122.729 121.223 -0.127 0.000 2.313 64 L HA 0.430 4.776 4.340 0.010 0.000 0.282 64 L C -0.434 176.402 176.870 -0.056 0.000 1.092 64 L CA 0.902 55.699 54.840 -0.071 0.000 0.831 64 L CB 0.533 42.569 42.059 -0.038 0.000 1.159 64 L HN 0.331 nan 8.230 nan 0.000 0.442 65 M N 4.321 123.892 119.600 -0.048 0.000 2.605 65 M HA 0.348 4.834 4.480 0.010 0.000 0.281 65 M C -2.670 173.609 176.300 -0.035 0.000 1.166 65 M CA -1.329 53.945 55.300 -0.044 0.000 0.875 65 M CB 2.474 35.038 32.600 -0.060 0.000 1.732 65 M HN 0.216 nan 8.290 nan 0.000 0.504 66 P HA 0.395 nan 4.420 nan 0.000 0.276 66 P C -0.299 176.979 177.300 -0.037 0.000 1.244 66 P CA 0.153 63.236 63.100 -0.028 0.000 0.801 66 P CB 0.775 32.459 31.700 -0.027 0.000 1.006 67 E N -1.295 118.887 120.200 -0.031 0.000 4.079 67 E HA -0.267 4.089 4.350 0.010 0.000 0.188 67 E C 0.149 176.724 176.600 -0.041 0.000 1.200 67 E CA 1.318 57.695 56.400 -0.039 0.000 2.371 67 E CB -1.084 28.583 29.700 -0.054 0.000 1.792 67 E HN 0.461 nan 8.360 nan 0.000 0.412 68 M N 2.302 121.870 119.600 -0.054 0.000 2.124 68 M HA 0.200 4.686 4.480 0.010 0.000 0.280 68 M C -1.514 174.757 176.300 -0.048 0.000 0.954 68 M CA -0.510 54.758 55.300 -0.054 0.000 0.958 68 M CB 1.122 33.661 32.600 -0.101 0.000 1.611 68 M HN 0.229 nan 8.290 nan 0.000 0.449 69 D N 2.509 122.897 120.400 -0.021 0.000 2.411 69 D HA 0.400 5.046 4.640 0.010 0.000 0.251 69 D C 1.256 177.519 176.300 -0.062 0.000 1.201 69 D CA -0.363 53.609 54.000 -0.047 0.000 0.996 69 D CB 0.688 41.471 40.800 -0.028 0.000 1.101 69 D HN 0.618 nan 8.370 nan 0.000 0.504 70 G N -1.060 107.647 108.800 -0.154 0.000 2.448 70 G HA2 -0.262 3.704 3.960 0.010 0.000 0.219 70 G HA3 -0.262 3.704 3.960 0.010 0.000 0.219 70 G C 0.811 175.675 174.900 -0.061 0.000 1.127 70 G CA 0.595 45.607 45.100 -0.147 0.000 0.766 70 G HN 0.481 nan 8.290 nan 0.000 0.552 71 Y N 1.146 121.480 120.300 0.057 0.000 2.163 71 Y HA 0.105 4.662 4.550 0.011 0.000 0.288 71 Y C 3.083 179.030 175.900 0.078 0.000 1.136 71 Y CA 0.358 58.504 58.100 0.077 0.000 1.147 71 Y CB -0.905 37.599 38.460 0.073 0.000 0.987 71 Y HN 0.235 nan 8.280 nan 0.000 0.509 72 A N -0.266 122.689 122.820 0.225 0.000 1.969 72 A HA -0.136 4.190 4.320 0.010 0.000 0.218 72 A C 2.214 179.896 177.584 0.164 0.000 1.169 72 A CA 1.514 53.650 52.037 0.164 0.000 0.635 72 A CB -0.999 18.065 19.000 0.106 0.000 0.810 72 A HN 0.413 nan 8.150 nan 0.000 0.445 73 L N -0.470 120.823 121.223 0.115 0.000 2.056 73 L HA -0.116 4.231 4.340 0.010 0.000 0.207 73 L C 2.418 179.422 176.870 0.224 0.000 1.078 73 L CA 2.036 56.955 54.840 0.131 0.000 0.749 73 L CB -0.952 41.129 42.059 0.036 0.000 0.901 73 L HN 0.425 nan 8.230 nan 0.000 0.433 74 C N -0.176 119.223 119.300 0.164 0.000 2.432 74 C HA -0.135 4.331 4.460 0.010 0.000 0.277 74 C C 2.826 177.910 174.990 0.158 0.000 1.249 74 C CA 0.972 60.077 59.018 0.145 0.000 1.725 74 C CB -0.966 26.849 27.740 0.125 0.000 2.028 74 C HN 0.524 nan 8.230 nan 0.000 0.477 75 R N -1.042 119.564 120.500 0.178 0.000 2.083 75 R HA -0.225 4.121 4.340 0.010 0.000 0.237 75 R C 2.094 178.492 176.300 0.164 0.000 1.137 75 R CA 2.172 58.362 56.100 0.151 0.000 0.951 75 R CB -0.467 29.923 30.300 0.150 0.000 0.851 75 R HN 0.743 nan 8.270 nan 0.000 0.434 76 W N 1.342 122.664 121.300 0.038 0.000 2.333 76 W HA -0.186 4.480 4.660 0.011 0.000 0.316 76 W C 1.725 178.259 176.519 0.024 0.000 1.215 76 W CA 1.415 58.777 57.345 0.029 0.000 1.278 76 W CB -0.424 29.052 29.460 0.027 0.000 1.154 76 W HN -0.015 nan 8.180 nan 0.000 0.486 77 L N 0.727 122.080 121.223 0.217 0.000 2.042 77 L HA -0.273 4.073 4.340 0.010 0.000 0.210 77 L C 2.429 179.224 176.870 -0.125 0.000 1.076 77 L CA 1.375 56.222 54.840 0.011 0.000 0.749 77 L CB -0.755 41.399 42.059 0.157 0.000 0.893 77 L HN -0.148 nan 8.230 nan 0.000 0.432 78 K N -0.085 120.283 120.400 -0.053 0.000 2.439 78 K HA 0.022 4.348 4.320 0.010 0.000 0.197 78 K C 1.878 178.415 176.600 -0.105 0.000 1.041 78 K CA 0.934 57.186 56.287 -0.058 0.000 0.970 78 K CB -0.515 31.982 32.500 -0.006 0.000 0.773 78 K HN 0.343 nan 8.250 nan 0.000 0.479 79 G N 0.701 109.395 108.800 -0.177 0.000 2.494 79 G HA2 -0.107 3.859 3.960 0.010 0.000 0.216 79 G HA3 -0.107 3.859 3.960 0.010 0.000 0.216 79 G C 0.496 175.234 174.900 -0.269 0.000 1.140 79 G CA -0.010 44.967 45.100 -0.205 0.000 0.801 79 G HN 0.175 nan 8.290 nan 0.000 0.536 80 Q N 0.474 120.035 119.800 -0.399 0.000 2.288 80 Q HA 0.197 4.544 4.340 0.010 0.000 0.258 80 Q C -1.799 174.079 176.000 -0.204 0.000 0.957 80 Q CA -1.983 53.596 55.803 -0.374 0.000 0.919 80 Q CB 1.679 30.076 28.738 -0.568 0.000 1.185 80 Q HN 0.110 nan 8.270 nan 0.000 0.408 81 P HA -0.148 nan 4.420 nan 0.000 0.218 81 P C 0.574 177.835 177.300 -0.065 0.000 1.149 81 P CA 1.215 64.267 63.100 -0.081 0.000 0.817 81 P CB 0.369 32.037 31.700 -0.053 0.000 0.785 82 D N -1.126 119.234 120.400 -0.067 0.000 2.346 82 D HA -0.009 4.637 4.640 0.010 0.000 0.206 82 D C 1.631 177.906 176.300 -0.041 0.000 1.001 82 D CA 0.570 54.545 54.000 -0.043 0.000 0.871 82 D CB -0.749 40.036 40.800 -0.025 0.000 0.943 82 D HN 0.220 nan 8.370 nan 0.000 0.518 83 L N -0.362 120.818 121.223 -0.071 0.000 2.515 83 L HA 0.282 4.628 4.340 0.010 0.000 0.223 83 L C 2.607 179.449 176.870 -0.048 0.000 1.079 83 L CA -0.270 54.540 54.840 -0.050 0.000 0.857 83 L CB -0.049 41.967 42.059 -0.071 0.000 1.050 83 L HN -0.111 nan 8.230 nan 0.000 0.476 84 R N 0.872 121.329 120.500 -0.073 0.000 2.211 84 R HA -0.166 4.180 4.340 0.010 0.000 0.240 84 R C 2.040 178.321 176.300 -0.030 0.000 1.144 84 R CA 1.965 58.032 56.100 -0.055 0.000 0.992 84 R CB -0.133 30.130 30.300 -0.062 0.000 0.869 84 R HN 0.458 nan 8.270 nan 0.000 0.462 85 T N -1.520 113.019 114.554 -0.025 0.000 3.043 85 T HA 0.101 4.457 4.350 0.010 0.000 0.263 85 T C 1.109 175.802 174.700 -0.011 0.000 1.094 85 T CA 0.119 62.210 62.100 -0.016 0.000 1.127 85 T CB -0.152 68.707 68.868 -0.014 0.000 0.905 85 T HN 0.071 nan 8.240 nan 0.000 0.490 86 I N 4.477 125.045 120.570 -0.004 0.000 2.587 86 I HA 0.183 4.359 4.170 0.010 0.000 0.284 86 I C -2.083 174.027 176.117 -0.011 0.000 1.134 86 I CA -2.229 59.072 61.300 0.001 0.000 1.410 86 I CB 0.196 38.208 38.000 0.021 0.000 1.392 86 I HN 0.015 nan 8.210 nan 0.000 0.545 87 P HA 0.071 nan 4.420 nan 0.000 0.267 87 P C -0.695 176.577 177.300 -0.047 0.000 1.205 87 P CA 0.037 63.115 63.100 -0.037 0.000 0.765 87 P CB 0.912 32.588 31.700 -0.040 0.000 0.828 88 V N 5.290 125.166 119.914 -0.064 0.000 2.495 88 V HA 0.387 4.513 4.120 0.010 0.000 0.298 88 V C 0.552 176.570 176.094 -0.126 0.000 1.031 88 V CA -0.678 61.575 62.300 -0.079 0.000 0.871 88 V CB 1.697 33.480 31.823 -0.066 0.000 0.988 88 V HN 0.386 nan 8.190 nan 0.000 0.432 89 I N 5.146 125.650 120.570 -0.111 0.000 2.321 89 I HA 0.343 4.519 4.170 0.010 0.000 0.291 89 I C -0.596 175.441 176.117 -0.133 0.000 0.998 89 I CA -0.597 60.629 61.300 -0.124 0.000 1.227 89 I CB 1.625 39.587 38.000 -0.064 0.000 1.368 89 I HN 0.404 nan 8.210 nan 0.000 0.466 90 L N 8.187 129.290 121.223 -0.200 0.000 2.260 90 L HA 0.405 4.751 4.340 0.010 0.000 0.289 90 L C -0.538 176.326 176.870 -0.011 0.000 1.057 90 L CA -0.031 54.745 54.840 -0.107 0.000 0.811 90 L CB 0.690 42.694 42.059 -0.092 0.000 1.184 90 L HN 0.428 nan 8.230 nan 0.000 0.429 91 L N 5.048 126.260 121.223 -0.019 0.000 2.260 91 L HA 0.474 4.820 4.340 0.010 0.000 0.289 91 L C 0.313 177.189 176.870 0.011 0.000 1.057 91 L CA -0.068 54.774 54.840 0.002 0.000 0.811 91 L CB 1.071 43.118 42.059 -0.019 0.000 1.184 91 L HN 0.616 nan 8.230 nan 0.000 0.429 92 T N 4.299 118.889 114.554 0.060 0.000 2.903 92 T HA 0.601 4.957 4.350 0.010 0.000 0.299 92 T C -1.040 173.701 174.700 0.069 0.000 1.093 92 T CA -0.538 61.610 62.100 0.080 0.000 1.002 92 T CB 1.794 70.786 68.868 0.208 0.000 1.127 92 T HN 0.480 nan 8.240 nan 0.000 0.488 93 I N 4.494 125.103 120.570 0.065 0.000 2.389 93 I HA 0.549 4.725 4.170 0.010 0.000 0.288 93 I C -1.413 174.746 176.117 0.070 0.000 0.999 93 I CA -1.126 60.206 61.300 0.054 0.000 1.129 93 I CB 0.915 38.934 38.000 0.031 0.000 1.288 93 I HN 0.565 nan 8.210 nan 0.000 0.444 94 L N 7.697 128.951 121.223 0.051 0.000 2.353 94 L HA 0.330 4.676 4.340 0.010 0.000 0.269 94 L C 0.905 177.790 176.870 0.024 0.000 1.085 94 L CA -0.189 54.674 54.840 0.039 0.000 0.938 94 L CB 0.857 42.927 42.059 0.019 0.000 1.312 94 L HN 0.817 nan 8.230 nan 0.000 0.429 95 S N -1.085 114.632 115.700 0.027 0.000 2.505 95 S HA 0.126 4.602 4.470 0.010 0.000 0.216 95 S C 0.252 174.859 174.600 0.012 0.000 1.018 95 S CA -0.409 57.801 58.200 0.018 0.000 0.911 95 S CB 0.244 63.456 63.200 0.020 0.000 0.818 95 S HN 0.655 nan 8.310 nan 0.000 0.497 96 D N 0.123 120.531 120.400 0.012 0.000 2.583 96 D HA 0.325 4.971 4.640 0.010 0.000 0.248 96 D C -2.839 173.458 176.300 -0.005 0.000 1.209 96 D CA -1.521 52.481 54.000 0.004 0.000 0.848 96 D CB 1.316 42.120 40.800 0.006 0.000 1.431 96 D HN -0.244 nan 8.370 nan 0.000 0.436 97 P HA -0.130 nan 4.420 nan 0.000 0.217 97 P C 1.339 178.617 177.300 -0.036 0.000 1.148 97 P CA 1.353 64.438 63.100 -0.025 0.000 0.834 97 P CB 0.171 31.858 31.700 -0.022 0.000 0.783 98 R N -0.672 119.810 120.500 -0.030 0.000 2.120 98 R HA -0.116 4.230 4.340 0.010 0.000 0.234 98 R C 1.628 177.888 176.300 -0.067 0.000 1.123 98 R CA 1.317 57.390 56.100 -0.045 0.000 0.975 98 R CB -0.797 29.488 30.300 -0.024 0.000 0.866 98 R HN 0.294 nan 8.270 nan 0.000 0.446 99 D N 0.252 120.638 120.400 -0.023 0.000 2.117 99 D HA -0.110 4.537 4.640 0.010 0.000 0.197 99 D C 2.015 178.284 176.300 -0.052 0.000 0.987 99 D CA 0.958 54.964 54.000 0.010 0.000 0.829 99 D CB -0.177 40.663 40.800 0.067 0.000 0.961 99 D HN -0.009 nan 8.370 nan 0.000 0.460 100 V N 0.786 120.662 119.914 -0.063 0.000 2.295 100 V HA -0.196 3.930 4.120 0.010 0.000 0.246 100 V C 2.679 178.690 176.094 -0.138 0.000 1.049 100 V CA 1.028 63.269 62.300 -0.098 0.000 1.024 100 V CB -0.463 31.315 31.823 -0.076 0.000 0.648 100 V HN 0.050 nan 8.190 nan 0.000 0.447 101 V N -0.308 119.530 119.914 -0.126 0.000 2.295 101 V HA -0.262 3.864 4.120 0.010 0.000 0.246 101 V C 2.589 178.564 176.094 -0.197 0.000 1.049 101 V CA 2.156 64.376 62.300 -0.132 0.000 1.024 101 V CB -0.743 31.020 31.823 -0.099 0.000 0.648 101 V HN 0.402 nan 8.190 nan 0.000 0.447 102 R N 0.038 120.349 120.500 -0.315 0.000 2.096 102 R HA -0.104 4.242 4.340 0.010 0.000 0.235 102 R C 2.593 178.535 176.300 -0.596 0.000 1.127 102 R CA 1.619 57.361 56.100 -0.596 0.000 0.968 102 R CB -0.477 29.185 30.300 -1.063 0.000 0.861 102 R HN 0.481 nan 8.270 nan 0.000 0.440 103 S N 0.382 115.868 115.700 -0.357 0.000 2.355 103 S HA -0.055 4.421 4.470 0.010 0.000 0.222 103 S C 1.760 176.316 174.600 -0.073 0.000 1.031 103 S CA 0.925 59.109 58.200 -0.027 0.000 0.993 103 S CB -0.147 62.981 63.200 -0.121 0.000 0.859 103 S HN 0.221 nan 8.310 nan 0.000 0.453 104 L N 1.046 122.165 121.223 -0.173 0.000 2.201 104 L HA -0.069 4.277 4.340 0.010 0.000 0.212 104 L C 2.176 179.040 176.870 -0.009 0.000 1.105 104 L CA 1.134 55.904 54.840 -0.117 0.000 0.775 104 L CB -0.346 41.639 42.059 -0.122 0.000 0.913 104 L HN 0.358 nan 8.230 nan 0.000 0.440 105 E N -1.070 119.118 120.200 -0.021 0.000 2.447 105 E HA -0.103 4.253 4.350 0.010 0.000 0.195 105 E C 2.135 178.774 176.600 0.065 0.000 1.028 105 E CA 0.720 57.124 56.400 0.007 0.000 0.876 105 E CB 0.158 29.836 29.700 -0.036 0.000 0.885 105 E HN 0.662 nan 8.360 nan 0.000 0.500 106 C N -0.786 118.593 119.300 0.131 0.000 2.495 106 C HA 0.365 4.831 4.460 0.010 0.000 0.275 106 C C 1.780 176.878 174.990 0.179 0.000 1.392 106 C CA 0.262 59.394 59.018 0.191 0.000 1.766 106 C CB -0.800 27.138 27.740 0.330 0.000 1.933 106 C HN 0.444 nan 8.230 nan 0.000 0.519 107 G N 0.924 109.849 108.800 0.208 0.000 2.182 107 G HA2 0.162 4.128 3.960 0.010 0.000 0.248 107 G HA3 0.162 4.128 3.960 0.010 0.000 0.248 107 G C 0.221 175.168 174.900 0.077 0.000 1.042 107 G CA 0.424 45.611 45.100 0.145 0.000 0.775 107 G HN 1.487 nan 8.290 nan 0.000 0.501 108 A N -0.715 122.117 122.820 0.019 0.000 2.366 108 A HA 0.593 4.919 4.320 0.010 0.000 0.249 108 A C 1.016 178.447 177.584 -0.255 0.000 1.084 108 A CA 0.848 52.746 52.037 -0.232 0.000 0.794 108 A CB 0.399 19.058 19.000 -0.569 0.000 1.034 108 A HN 0.315 nan 8.150 nan 0.000 0.491 109 D N -0.907 119.361 120.400 -0.220 0.000 2.333 109 D HA 0.184 4.830 4.640 0.010 0.000 0.208 109 D C -0.450 175.765 176.300 -0.142 0.000 0.984 109 D CA 1.204 55.131 54.000 -0.122 0.000 0.873 109 D CB 0.298 41.053 40.800 -0.075 0.000 0.935 109 D HN 0.635 nan 8.370 nan 0.000 0.521 110 D N -1.380 118.832 120.400 -0.315 0.000 2.803 110 D HA 0.278 4.924 4.640 0.010 0.000 0.218 110 D C -1.696 174.368 176.300 -0.393 0.000 1.245 110 D CA -0.594 53.300 54.000 -0.176 0.000 0.821 110 D CB 1.169 41.963 40.800 -0.010 0.000 1.626 110 D HN -0.238 nan 8.370 nan 0.000 0.487 111 F N 2.902 122.917 119.950 0.107 0.000 2.507 111 F HA 0.596 5.129 4.527 0.011 0.000 0.325 111 F C -0.235 175.601 175.800 0.060 0.000 1.116 111 F CA -0.824 57.224 58.000 0.079 0.000 0.930 111 F CB 1.680 40.725 39.000 0.076 0.000 1.146 111 F HN 0.105 nan 8.300 nan 0.000 0.447 112 I N 2.611 123.279 120.570 0.163 0.000 2.499 112 I HA 0.235 4.411 4.170 0.010 0.000 0.288 112 I C -0.403 175.752 176.117 0.062 0.000 1.048 112 I CA -0.584 60.740 61.300 0.041 0.000 1.062 112 I CB 2.275 40.228 38.000 -0.079 0.000 1.238 112 I HN 0.579 nan 8.210 nan 0.000 0.426 113 T N 3.217 117.801 114.554 0.050 0.000 2.897 113 T HA 0.388 4.744 4.350 0.010 0.000 0.294 113 T C 0.211 174.921 174.700 0.016 0.000 1.004 113 T CA -0.760 61.367 62.100 0.044 0.000 1.106 113 T CB 1.491 70.382 68.868 0.040 0.000 0.949 113 T HN 0.411 nan 8.240 nan 0.000 0.520 114 K N 1.735 122.144 120.400 0.015 0.000 2.156 114 K HA 0.283 4.609 4.320 0.010 0.000 0.242 114 K C -2.013 174.586 176.600 -0.002 0.000 1.033 114 K CA -1.199 55.089 56.287 0.001 0.000 0.878 114 K CB -0.326 32.173 32.500 -0.001 0.000 1.057 114 K HN 0.504 nan 8.250 nan 0.000 0.505 115 P HA -0.228 nan 4.420 nan 0.000 0.244 115 P C -0.745 176.548 177.300 -0.011 0.000 1.062 115 P CA 0.431 63.522 63.100 -0.016 0.000 0.772 115 P CB -0.471 31.220 31.700 -0.015 0.000 0.641 116 C N 2.485 121.778 119.300 -0.012 0.000 2.889 116 C HA 0.609 5.075 4.460 0.010 0.000 0.307 116 C C -0.150 174.841 174.990 0.003 0.000 1.251 116 C CA -1.394 57.617 59.018 -0.011 0.000 1.593 116 C CB 2.319 30.043 27.740 -0.027 0.000 2.104 116 C HN 0.412 nan 8.230 nan 0.000 0.476 117 K N 1.695 122.097 120.400 0.003 0.000 2.298 117 K HA 0.137 4.463 4.320 0.010 0.000 0.280 117 K C 0.647 177.267 176.600 0.033 0.000 1.032 117 K CA 0.162 56.462 56.287 0.021 0.000 0.958 117 K CB 1.018 33.529 32.500 0.018 0.000 0.978 117 K HN 0.709 nan 8.250 nan 0.000 0.472 118 D N 1.573 122.013 120.400 0.068 0.000 2.158 118 D HA -0.158 4.488 4.640 0.010 0.000 0.197 118 D C 1.702 178.029 176.300 0.046 0.000 0.995 118 D CA 1.112 55.156 54.000 0.073 0.000 0.846 118 D CB 0.051 40.906 40.800 0.091 0.000 0.941 118 D HN 0.281 nan 8.370 nan 0.000 0.456 119 V N 0.455 120.394 119.914 0.043 0.000 2.407 119 V HA -0.203 3.923 4.120 0.010 0.000 0.248 119 V C 2.643 178.770 176.094 0.054 0.000 1.055 119 V CA 1.067 63.395 62.300 0.046 0.000 1.049 119 V CB -0.824 31.023 31.823 0.041 0.000 0.662 119 V HN 0.056 nan 8.190 nan 0.000 0.455 120 V N -0.261 119.672 119.914 0.031 0.000 2.323 120 V HA -0.165 3.961 4.120 0.010 0.000 0.244 120 V C 2.385 178.456 176.094 -0.039 0.000 1.041 120 V CA 1.785 64.091 62.300 0.011 0.000 1.025 120 V CB -0.601 31.185 31.823 -0.061 0.000 0.656 120 V HN 0.483 nan 8.190 nan 0.000 0.451 121 L N 1.123 122.308 121.223 -0.063 0.000 2.043 121 L HA -0.157 4.189 4.340 0.010 0.000 0.212 121 L C 2.454 179.351 176.870 0.046 0.000 1.075 121 L CA 2.393 57.208 54.840 -0.042 0.000 0.752 121 L CB -1.022 41.025 42.059 -0.019 0.000 0.891 121 L HN 0.247 nan 8.230 nan 0.000 0.432 122 A N -1.022 121.839 122.820 0.069 0.000 1.877 122 A HA -0.231 4.095 4.320 0.010 0.000 0.216 122 A C 2.448 180.112 177.584 0.134 0.000 1.186 122 A CA 2.306 54.408 52.037 0.107 0.000 0.620 122 A CB -1.114 17.941 19.000 0.092 0.000 0.822 122 A HN 0.659 nan 8.150 nan 0.000 0.443 123 S N -1.185 114.602 115.700 0.145 0.000 2.428 123 S HA -0.139 4.337 4.470 0.010 0.000 0.230 123 S C 1.793 176.485 174.600 0.155 0.000 1.014 123 S CA 1.047 59.334 58.200 0.145 0.000 0.957 123 S CB -0.878 62.408 63.200 0.143 0.000 0.784 123 S HN 0.734 nan 8.310 nan 0.000 0.499 124 H N 0.677 119.760 119.070 0.021 0.000 2.326 124 H HA 0.041 4.603 4.556 0.010 0.000 0.301 124 H C 2.276 177.594 175.328 -0.017 0.000 1.081 124 H CA 1.553 57.604 56.048 0.004 0.000 1.334 124 H CB -0.086 29.677 29.762 0.001 0.000 1.385 124 H HN 0.277 nan 8.280 nan 0.000 0.504 125 V N 1.561 121.532 119.914 0.096 0.000 2.287 125 V HA -0.268 3.858 4.120 0.010 0.000 0.248 125 V C 2.596 178.684 176.094 -0.011 0.000 1.053 125 V CA 1.823 64.104 62.300 -0.031 0.000 1.027 125 V CB -0.466 31.278 31.823 -0.132 0.000 0.646 125 V HN 0.366 nan 8.190 nan 0.000 0.447 126 K N 0.380 120.830 120.400 0.083 0.000 2.020 126 K HA -0.275 4.051 4.320 0.010 0.000 0.212 126 K C 2.415 179.048 176.600 0.055 0.000 1.050 126 K CA 2.247 58.606 56.287 0.120 0.000 0.929 126 K CB -0.285 32.292 32.500 0.128 0.000 0.714 126 K HN 0.342 nan 8.250 nan 0.000 0.443 127 R N 0.656 121.170 120.500 0.023 0.000 2.083 127 R HA -0.109 4.237 4.340 0.010 0.000 0.237 127 R C 2.480 178.768 176.300 -0.021 0.000 1.137 127 R CA 1.494 57.586 56.100 -0.013 0.000 0.951 127 R CB -0.289 29.973 30.300 -0.063 0.000 0.851 127 R HN 0.260 nan 8.270 nan 0.000 0.434 128 L N 0.509 121.715 121.223 -0.028 0.000 2.201 128 L HA -0.129 4.218 4.340 0.010 0.000 0.212 128 L C 2.253 179.110 176.870 -0.021 0.000 1.105 128 L CA 0.793 55.614 54.840 -0.031 0.000 0.775 128 L CB -0.122 41.913 42.059 -0.039 0.000 0.913 128 L HN 0.291 nan 8.230 nan 0.000 0.440 129 L N -0.999 120.218 121.223 -0.011 0.000 2.341 129 L HA -0.070 4.276 4.340 0.010 0.000 0.214 129 L C 2.709 179.594 176.870 0.026 0.000 1.115 129 L CA 0.872 55.715 54.840 0.006 0.000 0.820 129 L CB -0.198 41.870 42.059 0.016 0.000 0.944 129 L HN 0.334 nan 8.230 nan 0.000 0.452 130 S N -0.685 115.031 115.700 0.026 0.000 2.428 130 S HA -0.061 4.415 4.470 0.010 0.000 0.230 130 S C 2.003 176.610 174.600 0.010 0.000 1.014 130 S CA 0.765 58.979 58.200 0.023 0.000 0.957 130 S CB -0.534 62.679 63.200 0.022 0.000 0.784 130 S HN 0.382 nan 8.310 nan 0.000 0.499 131 G N 1.686 110.487 108.800 0.002 0.000 2.422 131 G HA2 -0.042 3.924 3.960 0.010 0.000 0.218 131 G HA3 -0.042 3.924 3.960 0.010 0.000 0.218 131 G C 1.149 176.048 174.900 -0.002 0.000 1.140 131 G CA 0.899 45.997 45.100 -0.004 0.000 0.775 131 G HN 0.946 nan 8.290 nan 0.000 0.545 132 V N -2.278 117.636 119.914 -0.000 0.000 3.189 132 V HA 0.457 4.583 4.120 0.010 0.000 0.366 132 V C 0.661 176.759 176.094 0.007 0.000 1.313 132 V CA -0.311 61.990 62.300 0.001 0.000 1.302 132 V CB 0.114 31.936 31.823 -0.001 0.000 1.260 132 V HN -0.060 nan 8.190 nan 0.000 0.484 133 K N 1.202 121.608 120.400 0.009 0.000 2.576 133 K HA 0.377 4.703 4.320 0.010 0.000 0.209 133 K C 0.792 177.396 176.600 0.007 0.000 1.049 133 K CA 0.123 56.416 56.287 0.012 0.000 1.140 133 K CB 0.525 33.035 32.500 0.016 0.000 0.871 133 K HN 0.450 nan 8.250 nan 0.000 0.479 134 R N -0.301 120.202 120.500 0.004 0.000 2.613 134 R HA 0.166 4.512 4.340 0.010 0.000 0.361 134 R C -0.338 175.962 176.300 -0.000 0.000 1.072 134 R CA 0.169 56.270 56.100 0.001 0.000 1.089 134 R CB 0.846 31.145 30.300 -0.000 0.000 1.343 134 R HN -0.028 nan 8.270 nan 0.000 0.571 143 S N 0.983 116.678 115.700 -0.008 0.000 2.406 143 S HA 0.134 4.610 4.470 0.010 0.000 0.228 143 S C 1.129 175.724 174.600 -0.008 0.000 1.020 143 S CA 0.595 58.791 58.200 -0.006 0.000 0.965 143 S CB 0.150 63.346 63.200 -0.005 0.000 0.798 143 S HN 0.363 nan 8.310 nan 0.000 0.488 144 I N 1.731 122.295 120.570 -0.010 0.000 2.418 144 I HA 0.377 4.553 4.170 0.010 0.000 0.287 144 I C -0.348 175.757 176.117 -0.021 0.000 1.008 144 I CA -0.326 60.967 61.300 -0.012 0.000 1.104 144 I CB 2.079 40.072 38.000 -0.011 0.000 1.264 144 I HN -0.058 nan 8.210 nan 0.000 0.438 145 T N 6.359 120.901 114.554 -0.020 0.000 2.881 145 T HA 0.641 4.997 4.350 0.010 0.000 0.290 145 T C -0.822 173.858 174.700 -0.034 0.000 1.000 145 T CA -0.508 61.572 62.100 -0.033 0.000 0.978 145 T CB 1.123 69.974 68.868 -0.028 0.000 0.997 145 T HN 0.256 nan 8.240 nan 0.000 0.443 146 L N 3.744 124.920 121.223 -0.079 0.000 2.395 146 L HA 0.658 5.004 4.340 0.010 0.000 0.269 146 L C 1.134 177.977 176.870 -0.046 0.000 1.133 146 L CA -0.161 54.619 54.840 -0.100 0.000 0.812 146 L CB 1.018 42.874 42.059 -0.340 0.000 1.125 146 L HN 0.923 nan 8.230 nan 0.000 0.452 147 A N 3.976 126.851 122.820 0.092 0.000 3.012 147 A HA 0.553 4.879 4.320 0.010 0.000 0.295 147 A C -0.357 177.394 177.584 0.278 0.000 1.338 147 A CA -0.219 51.896 52.037 0.130 0.000 0.981 147 A CB -0.947 18.124 19.000 0.118 0.000 1.091 147 A HN 0.602 nan 8.150 nan 0.000 0.602 148 F N 0.000 119.942 119.950 -0.013 0.000 2.286 148 F HA 0.000 4.533 4.527 0.010 0.000 0.279 148 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 148 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 148 F HN 0.000 nan 8.300 nan 0.000 0.574