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 1s4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPETAEPSSK KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVVNGKT EKIKKLVVKV DATA SEQUENCE PVKLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.141 0.000 1.140 1 M CA 0.000 55.444 55.300 0.239 0.000 0.988 1 M CB 0.000 32.757 32.600 0.261 0.000 1.302 2 I N 3.008 123.571 120.570 -0.011 0.000 2.433 2 I HA 0.558 4.728 4.170 -0.001 0.000 0.292 2 I C -0.822 175.192 176.117 -0.173 0.000 1.001 2 I CA -0.844 60.441 61.300 -0.026 0.000 1.119 2 I CB 2.024 40.044 38.000 0.033 0.000 1.289 2 I HN 0.484 nan 8.210 nan 0.000 0.438 3 I N 4.823 125.289 120.570 -0.174 0.000 2.406 3 I HA 0.550 4.720 4.170 -0.001 0.000 0.290 3 I C 0.018 175.881 176.117 -0.424 0.000 0.999 3 I CA -0.062 61.056 61.300 -0.303 0.000 1.124 3 I CB 1.250 39.169 38.000 -0.135 0.000 1.289 3 I HN 0.581 nan 8.210 nan 0.000 0.441 4 S N 3.752 118.960 115.700 -0.820 0.000 2.929 4 S HA 0.658 5.128 4.470 -0.001 0.000 0.311 4 S C -1.237 172.956 174.600 -0.677 0.000 1.213 4 S CA -0.334 57.455 58.200 -0.686 0.000 0.908 4 S CB 1.879 64.722 63.200 -0.596 0.000 1.287 4 S HN 0.642 nan 8.310 nan 0.000 0.594 5 S N 0.285 115.803 115.700 -0.303 0.000 2.541 5 S HA 0.545 5.014 4.470 -0.001 0.000 0.280 5 S C 0.492 175.104 174.600 0.021 0.000 1.112 5 S CA -0.673 57.481 58.200 -0.078 0.000 0.925 5 S CB 1.080 64.255 63.200 -0.043 0.000 1.067 5 S HN 0.603 nan 8.310 nan 0.000 0.479 6 L N 2.955 124.154 121.223 -0.041 0.000 2.362 6 L HA 0.012 4.351 4.340 -0.001 0.000 0.219 6 L C 2.279 178.942 176.870 -0.347 0.000 1.134 6 L CA 0.986 55.515 54.840 -0.518 0.000 0.807 6 L CB -0.304 41.534 42.059 -0.369 0.000 0.927 6 L HN 0.695 nan 8.230 nan 0.000 0.447 7 T N -1.091 113.407 114.554 -0.094 0.000 3.081 7 T HA 0.073 4.422 4.350 -0.001 0.000 0.250 7 T C 0.759 175.514 174.700 0.093 0.000 1.100 7 T CA -0.179 61.922 62.100 0.001 0.000 1.038 7 T CB -0.270 68.593 68.868 -0.008 0.000 0.962 7 T HN 0.319 nan 8.240 nan 0.000 0.516 8 N N 2.088 120.883 118.700 0.158 0.000 2.518 8 N HA 0.092 4.832 4.740 -0.001 0.000 0.266 8 N C -1.880 173.804 175.510 0.290 0.000 1.196 8 N CA -1.385 51.794 53.050 0.214 0.000 0.947 8 N CB 1.312 39.933 38.487 0.223 0.000 1.098 8 N HN 0.070 nan 8.380 nan 0.000 0.450 9 P HA -0.121 nan 4.420 nan 0.000 0.216 9 P C -0.071 177.268 177.300 0.066 0.000 1.150 9 P CA 1.431 64.594 63.100 0.104 0.000 0.843 9 P CB 0.270 32.004 31.700 0.058 0.000 0.787 10 N N -1.338 117.404 118.700 0.069 0.000 2.351 10 N HA 0.103 4.843 4.740 -0.001 0.000 0.254 10 N C 0.690 176.192 175.510 -0.012 0.000 1.241 10 N CA -0.243 52.797 53.050 -0.018 0.000 0.883 10 N CB -0.331 38.157 38.487 0.001 0.000 1.202 10 N HN 0.225 nan 8.380 nan 0.000 0.512 11 F N 0.712 120.704 119.950 0.069 0.000 2.494 11 F HA 0.106 4.633 4.527 -0.001 0.000 0.298 11 F C 1.433 177.309 175.800 0.127 0.000 1.106 11 F CA 0.658 58.728 58.000 0.117 0.000 1.452 11 F CB -0.109 39.017 39.000 0.211 0.000 1.085 11 F HN -0.158 nan 8.300 nan 0.000 0.569 12 K N 0.881 120.987 120.400 -0.490 0.000 2.418 12 K HA 0.132 4.452 4.320 -0.001 0.000 0.195 12 K C 0.397 176.949 176.600 -0.079 0.000 1.035 12 K CA 0.195 56.306 56.287 -0.293 0.000 1.003 12 K CB 0.033 32.278 32.500 -0.424 0.000 0.793 12 K HN 0.138 nan 8.250 nan 0.000 0.494 13 V N 1.830 121.712 119.914 -0.053 0.000 2.509 13 V HA -0.023 4.097 4.120 -0.001 0.000 0.297 13 V C 1.438 177.550 176.094 0.029 0.000 1.014 13 V CA 1.312 63.605 62.300 -0.012 0.000 1.127 13 V CB -0.057 31.764 31.823 -0.003 0.000 0.925 13 V HN 0.753 nan 8.190 nan 0.000 0.480 14 G N 4.060 112.876 108.800 0.028 0.000 2.205 14 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.261 14 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.261 14 G C 0.194 175.140 174.900 0.076 0.000 0.980 14 G CA 0.112 45.241 45.100 0.048 0.000 0.632 14 G HN 0.572 nan 8.290 nan 0.000 0.533 15 L N 1.871 123.147 121.223 0.087 0.000 2.416 15 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 15 L C -1.397 175.529 176.870 0.093 0.000 1.161 15 L CA -1.636 53.276 54.840 0.121 0.000 0.845 15 L CB 0.599 42.744 42.059 0.144 0.000 1.119 15 L HN -0.031 nan 8.230 nan 0.000 0.464 16 P HA 0.012 nan 4.420 nan 0.000 0.266 16 P C 0.127 177.467 177.300 0.068 0.000 1.195 16 P CA -0.268 62.888 63.100 0.092 0.000 0.768 16 P CB 0.648 32.428 31.700 0.133 0.000 0.838 17 K N 2.030 122.458 120.400 0.047 0.000 2.044 17 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 17 K C 1.682 178.301 176.600 0.032 0.000 1.049 17 K CA 1.555 57.861 56.287 0.032 0.000 0.927 17 K CB -1.240 31.274 32.500 0.023 0.000 0.713 17 K HN 0.202 nan 8.250 nan 0.000 0.443 18 V N 0.868 120.804 119.914 0.036 0.000 2.332 18 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 18 V C 2.226 178.334 176.094 0.022 0.000 1.055 18 V CA 1.882 64.199 62.300 0.027 0.000 1.038 18 V CB -0.464 31.378 31.823 0.031 0.000 0.651 18 V HN 0.239 nan 8.190 nan 0.000 0.450 19 I N 0.584 121.175 120.570 0.034 0.000 2.202 19 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 19 I C 2.764 178.891 176.117 0.016 0.000 1.091 19 I CA 1.407 62.714 61.300 0.012 0.000 1.368 19 I CB -0.708 37.315 38.000 0.037 0.000 1.058 19 I HN 0.281 nan 8.210 nan 0.000 0.410 20 A N 0.720 123.572 122.820 0.055 0.000 1.892 20 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 20 A C 2.209 179.836 177.584 0.072 0.000 1.188 20 A CA 2.192 54.275 52.037 0.075 0.000 0.631 20 A CB -0.755 18.264 19.000 0.031 0.000 0.822 20 A HN 0.456 nan 8.150 nan 0.000 0.447 21 E N -0.699 119.528 120.200 0.044 0.000 2.051 21 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 21 E C 2.011 178.650 176.600 0.064 0.000 0.991 21 E CA 1.241 57.670 56.400 0.048 0.000 0.799 21 E CB -0.296 29.418 29.700 0.024 0.000 0.748 21 E HN 0.356 nan 8.360 nan 0.000 0.449 22 V N 0.682 120.615 119.914 0.030 0.000 2.252 22 V HA -0.375 3.744 4.120 -0.001 0.000 0.249 22 V C 2.368 178.483 176.094 0.035 0.000 1.056 22 V CA 1.831 64.151 62.300 0.034 0.000 1.022 22 V CB -0.435 31.369 31.823 -0.031 0.000 0.641 22 V HN 0.516 nan 8.190 nan 0.000 0.445 23 C N -0.565 118.707 119.300 -0.047 0.000 2.440 23 C HA -0.129 4.331 4.460 -0.001 0.000 0.278 23 C C 2.509 177.501 174.990 0.004 0.000 1.295 23 C CA 0.658 59.591 59.018 -0.142 0.000 1.738 23 C CB -1.094 26.531 27.740 -0.191 0.000 1.987 23 C HN 0.608 nan 8.230 nan 0.000 0.492 24 D N -0.307 120.174 120.400 0.135 0.000 2.092 24 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 24 D C 1.726 178.082 176.300 0.093 0.000 0.994 24 D CA 1.510 55.596 54.000 0.143 0.000 0.828 24 D CB -0.607 40.269 40.800 0.126 0.000 0.963 24 D HN 0.647 nan 8.370 nan 0.000 0.450 25 Y N 0.982 121.276 120.300 -0.009 0.000 2.165 25 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 25 Y C 2.005 177.879 175.900 -0.044 0.000 1.155 25 Y CA 1.125 59.212 58.100 -0.022 0.000 1.164 25 Y CB -0.359 38.087 38.460 -0.023 0.000 0.978 25 Y HN -0.088 nan 8.280 nan 0.000 0.513 26 L N 1.030 122.133 121.223 -0.200 0.000 2.131 26 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 26 L C 1.802 178.511 176.870 -0.268 0.000 1.092 26 L CA 1.464 56.118 54.840 -0.310 0.000 0.759 26 L CB -1.354 40.588 42.059 -0.196 0.000 0.903 26 L HN 0.321 nan 8.230 nan 0.000 0.435 27 N N -1.383 117.211 118.700 -0.177 0.000 2.571 27 N HA -0.075 4.664 4.740 -0.001 0.000 0.189 27 N C 1.444 176.884 175.510 -0.117 0.000 1.154 27 N CA 0.622 53.599 53.050 -0.122 0.000 0.907 27 N CB 0.131 38.595 38.487 -0.040 0.000 0.977 27 N HN 0.257 nan 8.380 nan 0.000 0.449 28 T N 0.218 114.663 114.554 -0.182 0.000 3.081 28 T HA 0.143 4.493 4.350 -0.001 0.000 0.255 28 T C 0.302 174.884 174.700 -0.198 0.000 1.113 28 T CA 0.075 62.072 62.100 -0.171 0.000 1.082 28 T CB 0.243 68.984 68.868 -0.211 0.000 0.939 28 T HN -0.075 nan 8.240 nan 0.000 0.506 29 L N 1.355 122.433 121.223 -0.241 0.000 2.332 29 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 29 L C 0.171 176.960 176.870 -0.136 0.000 1.016 29 L CA -1.152 53.562 54.840 -0.209 0.000 0.809 29 L CB 1.162 43.054 42.059 -0.278 0.000 1.280 29 L HN -0.103 nan 8.230 nan 0.000 0.447 30 D N 1.342 121.679 120.400 -0.105 0.000 2.494 30 D HA 0.086 4.726 4.640 -0.001 0.000 0.217 30 D C 0.997 177.243 176.300 -0.089 0.000 1.153 30 D CA -0.282 53.671 54.000 -0.078 0.000 0.954 30 D CB 0.442 41.211 40.800 -0.052 0.000 1.034 30 D HN 0.183 nan 8.370 nan 0.000 0.518 31 L N 3.163 124.324 121.223 -0.103 0.000 2.129 31 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 31 L C 1.998 178.824 176.870 -0.074 0.000 1.087 31 L CA 1.077 55.852 54.840 -0.107 0.000 0.757 31 L CB -1.211 40.785 42.059 -0.106 0.000 0.896 31 L HN 0.450 nan 8.230 nan 0.000 0.434 32 N N -0.459 118.208 118.700 -0.055 0.000 2.520 32 N HA -0.053 4.687 4.740 -0.001 0.000 0.185 32 N C 1.466 176.959 175.510 -0.028 0.000 1.068 32 N CA 1.029 54.057 53.050 -0.037 0.000 0.911 32 N CB 0.375 38.845 38.487 -0.028 0.000 0.961 32 N HN 0.362 nan 8.380 nan 0.000 0.446 33 A N -0.309 122.491 122.820 -0.032 0.000 2.288 33 A HA 0.268 4.588 4.320 -0.001 0.000 0.216 33 A C 0.788 178.368 177.584 -0.007 0.000 1.199 33 A CA -0.381 51.647 52.037 -0.016 0.000 0.891 33 A CB 0.070 19.061 19.000 -0.015 0.000 0.923 33 A HN 0.159 nan 8.150 nan 0.000 0.500 34 L N 1.951 123.153 121.223 -0.034 0.000 2.615 34 L HA -0.058 4.282 4.340 -0.001 0.000 0.284 34 L C 0.193 177.096 176.870 0.055 0.000 1.237 34 L CA 0.154 54.973 54.840 -0.036 0.000 0.905 34 L CB 0.197 42.154 42.059 -0.170 0.000 1.149 34 L HN 0.431 nan 8.230 nan 0.000 0.499 35 E N 2.887 123.191 120.200 0.173 0.000 2.392 35 E HA 0.023 4.373 4.350 -0.001 0.000 0.264 35 E C -0.251 176.488 176.600 0.232 0.000 1.024 35 E CA -0.625 55.879 56.400 0.173 0.000 0.903 35 E CB 0.448 30.228 29.700 0.133 0.000 0.963 35 E HN 0.428 nan 8.360 nan 0.000 0.432 36 N N 1.734 120.503 118.700 0.115 0.000 2.356 36 N HA 0.200 4.940 4.740 -0.001 0.000 0.252 36 N C 0.283 175.841 175.510 0.080 0.000 1.241 36 N CA 1.032 54.138 53.050 0.093 0.000 0.861 36 N CB 0.821 39.336 38.487 0.047 0.000 1.075 36 N HN 0.731 nan 8.380 nan 0.000 0.461 37 G N 0.214 109.068 108.800 0.090 0.000 2.343 37 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.562 37 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.562 37 G C -1.134 173.824 174.900 0.096 0.000 1.269 37 G CA -0.976 44.148 45.100 0.040 0.000 1.011 37 G HN 0.700 nan 8.290 nan 0.000 0.498 38 R N 0.396 120.906 120.500 0.016 0.000 2.254 38 R HA 0.555 4.895 4.340 -0.001 0.000 0.318 38 R C -0.604 175.700 176.300 0.007 0.000 1.031 38 R CA -0.555 55.592 56.100 0.078 0.000 0.905 38 R CB 0.292 30.595 30.300 0.005 0.000 1.050 38 R HN 0.627 nan 8.270 nan 0.000 0.456 39 H N 3.047 122.176 119.070 0.098 0.000 2.505 39 H HA 0.186 4.741 4.556 -0.001 0.000 0.338 39 H C -0.817 174.584 175.328 0.122 0.000 1.057 39 H CA -0.805 55.297 56.048 0.090 0.000 1.202 39 H CB 1.800 31.617 29.762 0.093 0.000 1.466 39 H HN 0.573 nan 8.280 nan 0.000 0.499 40 D N 3.060 123.565 120.400 0.176 0.000 2.255 40 D HA 0.130 4.770 4.640 -0.001 0.000 0.249 40 D C 1.152 177.522 176.300 0.116 0.000 1.078 40 D CA -0.123 53.965 54.000 0.147 0.000 0.896 40 D CB 2.256 43.098 40.800 0.071 0.000 1.194 40 D HN 0.533 nan 8.370 nan 0.000 0.429 41 I N 0.959 121.567 120.570 0.063 0.000 3.883 41 I HA 0.032 4.202 4.170 -0.001 0.000 0.305 41 I C 1.036 177.072 176.117 -0.135 0.000 1.247 41 I CA 0.202 61.449 61.300 -0.088 0.000 1.350 41 I CB 0.337 38.244 38.000 -0.155 0.000 1.194 41 I HN 0.506 nan 8.210 nan 0.000 0.441 42 N N -1.681 116.992 118.700 -0.045 0.000 3.496 42 N HA 0.062 4.801 4.740 -0.001 0.000 0.331 42 N C -0.488 175.032 175.510 0.017 0.000 1.532 42 N CA -0.510 52.519 53.050 -0.035 0.000 0.863 42 N CB 0.779 39.230 38.487 -0.061 0.000 1.927 42 N HN -0.290 nan 8.380 nan 0.000 0.529 43 D N -0.733 119.677 120.400 0.018 0.000 2.178 43 D HA -0.057 4.583 4.640 -0.001 0.000 0.202 43 D C 1.386 177.729 176.300 0.071 0.000 0.974 43 D CA 1.561 55.582 54.000 0.036 0.000 0.841 43 D CB 0.273 41.087 40.800 0.023 0.000 0.953 43 D HN 0.357 nan 8.370 nan 0.000 0.478 44 Q N -0.547 119.300 119.800 0.078 0.000 2.394 44 Q HA 0.182 4.522 4.340 -0.001 0.000 0.218 44 Q C 0.473 176.595 176.000 0.203 0.000 0.907 44 Q CA 0.338 56.216 55.803 0.125 0.000 0.919 44 Q CB 1.241 30.023 28.738 0.073 0.000 1.051 44 Q HN 0.296 nan 8.270 nan 0.000 0.538 45 I N 1.943 122.594 120.570 0.136 0.000 2.354 45 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 45 I C -0.709 175.499 176.117 0.152 0.000 0.989 45 I CA -1.234 60.128 61.300 0.104 0.000 1.188 45 I CB 0.884 38.891 38.000 0.011 0.000 1.342 45 I HN 0.004 nan 8.210 nan 0.000 0.457 46 Y N 4.925 125.247 120.300 0.036 0.000 2.665 46 Y HA 0.886 5.436 4.550 -0.001 0.000 0.336 46 Y C -0.758 175.153 175.900 0.019 0.000 1.085 46 Y CA -1.673 56.442 58.100 0.026 0.000 1.096 46 Y CB 1.513 39.979 38.460 0.010 0.000 1.301 46 Y HN 0.518 nan 8.280 nan 0.000 0.493 47 M N 1.131 120.805 119.600 0.125 0.000 2.575 47 M HA 0.631 5.110 4.480 -0.001 0.000 0.284 47 M C -2.208 174.198 176.300 0.176 0.000 1.253 47 M CA -0.932 54.376 55.300 0.012 0.000 0.861 47 M CB 2.731 35.340 32.600 0.015 0.000 1.733 47 M HN 0.610 nan 8.290 nan 0.000 0.462 48 N N 1.548 120.311 118.700 0.105 0.000 2.362 48 N HA 0.657 5.396 4.740 -0.001 0.000 0.298 48 N C -1.350 174.215 175.510 0.091 0.000 1.048 48 N CA -0.476 52.656 53.050 0.135 0.000 0.858 48 N CB 2.991 41.538 38.487 0.102 0.000 1.218 48 N HN 0.674 nan 8.380 nan 0.000 0.488 49 V N 2.358 122.345 119.914 0.121 0.000 2.769 49 V HA 0.833 4.953 4.120 -0.001 0.000 0.312 49 V C -0.615 175.518 176.094 0.065 0.000 1.061 49 V CA -0.631 61.709 62.300 0.067 0.000 0.931 49 V CB 1.729 33.570 31.823 0.030 0.000 1.010 49 V HN 0.713 nan 8.190 nan 0.000 0.433 50 M N 3.165 122.788 119.600 0.038 0.000 2.682 50 M HA 0.651 5.131 4.480 -0.001 0.000 0.272 50 M C -1.685 174.627 176.300 0.020 0.000 1.232 50 M CA -0.559 54.760 55.300 0.031 0.000 0.849 50 M CB 2.369 34.985 32.600 0.027 0.000 1.695 50 M HN 0.617 nan 8.290 nan 0.000 0.481 51 E N 2.095 122.305 120.200 0.016 0.000 3.037 51 E HA 0.447 4.797 4.350 -0.001 0.000 0.220 51 E C -2.593 174.011 176.600 0.007 0.000 1.142 51 E CA -1.443 54.964 56.400 0.010 0.000 0.888 51 E CB 1.332 31.038 29.700 0.009 0.000 1.329 51 E HN 0.437 nan 8.360 nan 0.000 0.409 52 P HA 0.158 nan 4.420 nan 0.000 0.281 52 P C -0.829 176.472 177.300 0.002 0.000 1.264 52 P CA -0.680 62.422 63.100 0.003 0.000 0.824 52 P CB 0.944 32.645 31.700 0.003 0.000 1.092 53 E N -0.554 119.645 120.200 -0.001 0.000 2.134 53 E HA 0.357 4.707 4.350 -0.001 0.000 0.278 53 E C -0.221 176.377 176.600 -0.003 0.000 0.959 53 E CA -0.916 55.483 56.400 -0.001 0.000 0.783 53 E CB 0.173 29.872 29.700 -0.003 0.000 1.095 53 E HN 0.408 nan 8.360 nan 0.000 0.399 54 T N 0.993 115.547 114.554 -0.000 0.000 2.923 54 T HA 0.224 4.573 4.350 -0.001 0.000 0.309 54 T C 0.258 174.954 174.700 -0.006 0.000 1.059 54 T CA -0.067 62.032 62.100 -0.001 0.000 1.133 54 T CB 0.709 69.579 68.868 0.003 0.000 1.053 54 T HN 0.652 nan 8.240 nan 0.000 0.530 55 A N 2.031 124.845 122.820 -0.010 0.000 2.486 55 A HA 0.675 4.995 4.320 -0.001 0.000 0.289 55 A C -0.156 177.419 177.584 -0.015 0.000 1.176 55 A CA -1.034 50.995 52.037 -0.013 0.000 0.757 55 A CB 1.013 20.002 19.000 -0.019 0.000 1.337 55 A HN 0.794 nan 8.150 nan 0.000 0.423 56 E N 0.680 120.870 120.200 -0.016 0.000 2.344 56 E HA 0.162 4.512 4.350 -0.001 0.000 0.270 56 E C -1.693 174.893 176.600 -0.024 0.000 1.021 56 E CA -1.546 54.844 56.400 -0.017 0.000 0.887 56 E CB 0.626 30.316 29.700 -0.016 0.000 0.997 56 E HN 0.234 nan 8.360 nan 0.000 0.429 57 P HA -0.126 nan 4.420 nan 0.000 0.216 57 P C 1.015 178.291 177.300 -0.040 0.000 1.150 57 P CA 1.200 64.279 63.100 -0.034 0.000 0.843 57 P CB 0.340 32.022 31.700 -0.029 0.000 0.787 58 S N -0.664 115.016 115.700 -0.033 0.000 2.453 58 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 58 S C 1.886 176.463 174.600 -0.038 0.000 1.005 58 S CA 1.248 59.427 58.200 -0.036 0.000 0.949 58 S CB -0.901 62.282 63.200 -0.028 0.000 0.774 58 S HN 0.300 nan 8.310 nan 0.000 0.510 59 S N 0.215 115.894 115.700 -0.035 0.000 2.603 59 S HA 0.128 4.597 4.470 -0.001 0.000 0.229 59 S C 0.377 174.951 174.600 -0.044 0.000 0.972 59 S CA 0.399 58.578 58.200 -0.035 0.000 0.935 59 S CB 0.040 63.223 63.200 -0.028 0.000 0.769 59 S HN 0.111 nan 8.310 nan 0.000 0.536 60 K N 0.936 121.303 120.400 -0.054 0.000 2.533 60 K HA 0.487 4.807 4.320 -0.001 0.000 0.272 60 K C -1.381 175.167 176.600 -0.087 0.000 0.985 60 K CA -0.823 55.423 56.287 -0.069 0.000 0.876 60 K CB 1.395 33.852 32.500 -0.071 0.000 1.452 60 K HN 0.016 nan 8.250 nan 0.000 0.439 61 K N 0.960 121.297 120.400 -0.105 0.000 2.098 61 K HA 0.671 4.990 4.320 -0.001 0.000 0.258 61 K C -0.265 176.241 176.600 -0.157 0.000 0.973 61 K CA -0.909 55.301 56.287 -0.128 0.000 0.898 61 K CB 1.469 33.894 32.500 -0.124 0.000 1.057 61 K HN 0.692 nan 8.250 nan 0.000 0.447 62 A N 1.687 124.404 122.820 -0.172 0.000 2.406 62 A HA 0.199 4.519 4.320 -0.001 0.000 0.243 62 A C 0.041 177.507 177.584 -0.197 0.000 1.082 62 A CA -0.119 51.797 52.037 -0.202 0.000 0.786 62 A CB 0.035 18.938 19.000 -0.162 0.000 1.029 62 A HN 0.819 nan 8.150 nan 0.000 0.495 63 E N 0.508 120.505 120.200 -0.338 0.000 2.367 63 E HA 0.733 5.083 4.350 -0.001 0.000 0.273 63 E C -1.058 175.244 176.600 -0.497 0.000 0.903 63 E CA -0.911 55.297 56.400 -0.320 0.000 0.764 63 E CB 1.650 31.103 29.700 -0.412 0.000 1.252 63 E HN 0.765 nan 8.360 nan 0.000 0.446 64 L N -0.807 120.222 121.223 -0.322 0.000 2.409 64 L HA 0.670 5.009 4.340 -0.001 0.000 0.255 64 L C -1.411 175.232 176.870 -0.378 0.000 1.027 64 L CA -0.918 53.653 54.840 -0.448 0.000 0.834 64 L CB 2.390 44.258 42.059 -0.318 0.000 1.426 64 L HN 0.699 nan 8.230 nan 0.000 0.411 65 H N -0.172 118.941 119.070 0.071 0.000 2.731 65 H HA 0.490 5.046 4.556 -0.000 0.000 0.368 65 H C -0.395 174.951 175.328 0.029 0.000 1.168 65 H CA -0.501 55.625 56.048 0.131 0.000 1.181 65 H CB 2.013 31.909 29.762 0.224 0.000 1.743 65 H HN 0.794 nan 8.280 nan 0.000 0.547 66 H N -0.522 118.580 119.070 0.053 0.000 2.695 66 H HA 0.091 4.647 4.556 -0.000 0.000 0.267 66 H C 0.589 175.967 175.328 0.084 0.000 0.973 66 H CA 0.029 55.980 56.048 -0.162 0.000 1.223 66 H CB 1.572 31.183 29.762 -0.253 0.000 1.442 66 H HN 0.485 nan 8.280 nan 0.000 0.478 67 E N 0.403 120.784 120.200 0.302 0.000 2.372 67 E HA 0.063 4.413 4.350 -0.001 0.000 0.201 67 E C -0.490 176.088 176.600 -0.037 0.000 0.938 67 E CA 0.242 56.715 56.400 0.121 0.000 0.944 67 E CB 0.647 30.399 29.700 0.086 0.000 0.937 67 E HN 0.335 nan 8.360 nan 0.000 0.495 68 Y N 1.115 121.506 120.300 0.152 0.000 2.420 68 Y HA 0.279 4.828 4.550 -0.001 0.000 0.334 68 Y C 0.299 176.277 175.900 0.130 0.000 1.094 68 Y CA -1.473 56.681 58.100 0.090 0.000 1.126 68 Y CB 1.072 39.521 38.460 -0.019 0.000 1.217 68 Y HN -0.136 nan 8.280 nan 0.000 0.462 69 L N -0.176 121.192 121.223 0.243 0.000 2.421 69 L HA 0.637 4.976 4.340 -0.001 0.000 0.263 69 L C -0.820 176.109 176.870 0.098 0.000 1.122 69 L CA -0.763 54.176 54.840 0.165 0.000 0.804 69 L CB 0.598 42.684 42.059 0.046 0.000 1.150 69 L HN 0.363 nan 8.230 nan 0.000 0.457 70 D N 0.937 121.377 120.400 0.067 0.000 2.217 70 D HA 0.550 5.190 4.640 -0.001 0.000 0.243 70 D C -0.959 175.286 176.300 -0.092 0.000 1.054 70 D CA -0.046 53.969 54.000 0.025 0.000 0.838 70 D CB 2.110 43.005 40.800 0.157 0.000 1.162 70 D HN 0.454 nan 8.370 nan 0.000 0.472 71 V N 3.987 123.842 119.914 -0.099 0.000 2.284 71 V HA 0.191 4.311 4.120 -0.001 0.000 0.274 71 V C -0.010 176.035 176.094 -0.081 0.000 1.023 71 V CA -0.801 61.424 62.300 -0.126 0.000 0.808 71 V CB 0.803 32.538 31.823 -0.147 0.000 1.035 71 V HN 0.354 nan 8.190 nan 0.000 0.445 72 Q N 3.357 123.116 119.800 -0.069 0.000 2.288 72 Q HA 0.512 4.851 4.340 -0.001 0.000 0.258 72 Q C -0.264 175.751 176.000 0.025 0.000 0.957 72 Q CA -0.309 55.495 55.803 0.003 0.000 0.919 72 Q CB 2.434 31.216 28.738 0.074 0.000 1.185 72 Q HN 0.695 nan 8.270 nan 0.000 0.408 73 V N 1.114 121.036 119.914 0.014 0.000 2.487 73 V HA 0.491 4.611 4.120 -0.001 0.000 0.298 73 V C -0.668 175.433 176.094 0.012 0.000 1.028 73 V CA -1.158 61.157 62.300 0.025 0.000 0.860 73 V CB 1.387 33.195 31.823 -0.026 0.000 0.991 73 V HN 0.640 nan 8.190 nan 0.000 0.427 74 L N 4.647 125.881 121.223 0.019 0.000 2.349 74 L HA 0.526 4.866 4.340 -0.001 0.000 0.275 74 L C 0.568 177.433 176.870 -0.007 0.000 1.115 74 L CA 0.593 55.438 54.840 0.009 0.000 0.820 74 L CB 1.047 43.113 42.059 0.012 0.000 1.135 74 L HN 0.815 nan 8.230 nan 0.000 0.445 75 I N 2.236 122.799 120.570 -0.012 0.000 3.443 75 I HA 0.219 4.389 4.170 -0.001 0.000 0.277 75 I C 0.112 176.218 176.117 -0.017 0.000 1.169 75 I CA -0.215 61.071 61.300 -0.022 0.000 1.419 75 I CB 0.294 38.277 38.000 -0.029 0.000 1.331 75 I HN 0.654 nan 8.210 nan 0.000 0.458 76 R N 0.548 121.042 120.500 -0.010 0.000 2.668 76 R HA 0.676 5.016 4.340 -0.001 0.000 0.272 76 R C -0.418 175.880 176.300 -0.002 0.000 1.019 76 R CA 0.184 56.279 56.100 -0.007 0.000 0.894 76 R CB 1.599 31.895 30.300 -0.008 0.000 1.228 76 R HN 0.227 nan 8.270 nan 0.000 0.460 77 G N 0.651 109.450 108.800 -0.001 0.000 2.472 77 G HA2 0.060 4.020 3.960 -0.001 0.000 0.205 77 G HA3 0.060 4.020 3.960 -0.001 0.000 0.205 77 G C -1.164 173.738 174.900 0.003 0.000 1.270 77 G CA -0.343 44.758 45.100 0.001 0.000 0.974 77 G HN 0.852 nan 8.290 nan 0.000 0.542 78 T N 0.456 115.014 114.554 0.006 0.000 2.933 78 T HA 0.635 4.985 4.350 -0.001 0.000 0.305 78 T C -0.976 173.732 174.700 0.013 0.000 1.092 78 T CA -0.121 61.985 62.100 0.009 0.000 1.008 78 T CB 2.214 71.088 68.868 0.008 0.000 1.102 78 T HN 0.837 nan 8.240 nan 0.000 0.469 79 E N 2.143 122.354 120.200 0.019 0.000 2.292 79 E HA 0.382 4.731 4.350 -0.001 0.000 0.272 79 E C -1.278 175.341 176.600 0.031 0.000 0.881 79 E CA -0.788 55.626 56.400 0.024 0.000 0.754 79 E CB 1.176 30.894 29.700 0.029 0.000 1.201 79 E HN 0.402 nan 8.360 nan 0.000 0.425 80 N N 3.445 122.162 118.700 0.028 0.000 2.455 80 N HA 0.408 5.147 4.740 -0.001 0.000 0.280 80 N C -0.797 174.734 175.510 0.035 0.000 1.055 80 N CA -0.029 53.041 53.050 0.033 0.000 0.961 80 N CB 0.886 39.387 38.487 0.024 0.000 1.121 80 N HN 0.422 nan 8.380 nan 0.000 0.476 81 I N 1.282 121.880 120.570 0.047 0.000 2.447 81 I HA 0.204 4.374 4.170 -0.001 0.000 0.287 81 I C 0.074 176.188 176.117 -0.005 0.000 1.023 81 I CA -0.626 60.699 61.300 0.041 0.000 1.083 81 I CB 1.780 39.853 38.000 0.121 0.000 1.245 81 I HN 0.220 nan 8.210 nan 0.000 0.434 82 E N 5.566 125.733 120.200 -0.055 0.000 2.313 82 E HA 0.452 4.802 4.350 -0.001 0.000 0.276 82 E C -0.704 175.778 176.600 -0.197 0.000 1.031 82 E CA -0.381 55.953 56.400 -0.109 0.000 0.857 82 E CB 2.120 31.767 29.700 -0.088 0.000 1.040 82 E HN 0.443 nan 8.360 nan 0.000 0.408 83 V N -0.716 118.995 119.914 -0.337 0.000 3.130 83 V HA 0.928 5.048 4.120 -0.001 0.000 0.310 83 V C -0.215 175.609 176.094 -0.449 0.000 1.158 83 V CA -0.836 61.225 62.300 -0.399 0.000 1.029 83 V CB 2.020 33.616 31.823 -0.378 0.000 1.057 83 V HN 0.646 nan 8.190 nan 0.000 0.436 84 G N -0.238 108.408 108.800 -0.256 0.000 2.643 84 G HA2 0.729 4.689 3.960 -0.001 0.000 0.305 84 G HA3 0.729 4.689 3.960 -0.001 0.000 0.305 84 G C 0.090 174.996 174.900 0.010 0.000 1.387 84 G CA -0.117 44.913 45.100 -0.118 0.000 0.982 84 G HN 1.543 nan 8.290 nan 0.000 0.501 85 A N 1.559 124.457 122.820 0.131 0.000 2.252 85 A HA 0.387 4.707 4.320 -0.001 0.000 0.213 85 A C 1.553 179.253 177.584 0.192 0.000 1.188 85 A CA 1.089 53.257 52.037 0.218 0.000 0.863 85 A CB -0.168 19.038 19.000 0.342 0.000 0.893 85 A HN 0.986 nan 8.150 nan 0.000 0.495 86 T N -2.598 112.056 114.554 0.166 0.000 2.856 86 T HA 0.437 4.786 4.350 -0.001 0.000 0.292 86 T C -0.217 174.589 174.700 0.177 0.000 0.980 86 T CA -0.524 61.674 62.100 0.164 0.000 1.091 86 T CB 0.610 69.561 68.868 0.139 0.000 0.936 86 T HN 0.211 nan 8.240 nan 0.000 0.503 87 Y N 5.341 125.681 120.300 0.066 0.000 2.712 87 Y HA 0.260 4.810 4.550 -0.000 0.000 0.333 87 Y C -1.712 174.223 175.900 0.057 0.000 1.225 87 Y CA -1.460 56.673 58.100 0.055 0.000 1.499 87 Y CB 0.350 38.820 38.460 0.018 0.000 1.288 87 Y HN 0.566 nan 8.280 nan 0.000 0.575 88 P HA 0.029 nan 4.420 nan 0.000 0.276 88 P C -1.032 176.253 177.300 -0.025 0.000 1.244 88 P CA -0.471 62.561 63.100 -0.114 0.000 0.801 88 P CB 0.715 32.300 31.700 -0.192 0.000 1.006 89 N N 1.860 120.631 118.700 0.119 0.000 2.448 89 N HA 0.048 4.787 4.740 -0.001 0.000 0.250 89 N C 1.194 176.826 175.510 0.204 0.000 1.136 89 N CA 0.030 53.167 53.050 0.144 0.000 0.953 89 N CB -0.480 38.085 38.487 0.131 0.000 1.251 89 N HN 0.346 nan 8.380 nan 0.000 0.502 90 L N 1.755 123.051 121.223 0.121 0.000 2.261 90 L HA -0.195 4.145 4.340 -0.001 0.000 0.216 90 L C 2.269 179.274 176.870 0.224 0.000 1.114 90 L CA 1.034 55.956 54.840 0.138 0.000 0.777 90 L CB -0.411 41.681 42.059 0.055 0.000 0.910 90 L HN 0.547 nan 8.230 nan 0.000 0.440 91 S N 0.135 115.932 115.700 0.163 0.000 2.419 91 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 91 S C 1.704 176.377 174.600 0.121 0.000 1.016 91 S CA 0.946 59.220 58.200 0.124 0.000 0.974 91 S CB -0.145 63.107 63.200 0.086 0.000 0.786 91 S HN 0.442 nan 8.310 nan 0.000 0.492 92 K N -0.231 120.254 120.400 0.142 0.000 2.458 92 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 92 K C -0.737 175.851 176.600 -0.019 0.000 1.024 92 K CA -0.083 56.230 56.287 0.043 0.000 1.108 92 K CB 0.041 32.533 32.500 -0.013 0.000 0.846 92 K HN 0.413 nan 8.250 nan 0.000 0.518 93 Y N 2.267 122.586 120.300 0.032 0.000 2.323 93 Y HA 0.100 4.650 4.550 -0.001 0.000 0.331 93 Y C 0.590 176.523 175.900 0.055 0.000 1.092 93 Y CA -0.927 57.197 58.100 0.042 0.000 1.150 93 Y CB 0.751 39.246 38.460 0.058 0.000 1.200 93 Y HN -0.004 nan 8.280 nan 0.000 0.472 94 E N 1.737 122.013 120.200 0.127 0.000 2.442 94 E HA -0.056 4.294 4.350 -0.001 0.000 0.260 94 E C -0.776 175.922 176.600 0.164 0.000 1.148 94 E CA -0.354 56.113 56.400 0.113 0.000 0.976 94 E CB 0.422 30.167 29.700 0.075 0.000 0.967 94 E HN 0.498 nan 8.360 nan 0.000 0.454 95 D N 0.686 121.153 120.400 0.111 0.000 2.506 95 D HA -0.097 4.542 4.640 -0.001 0.000 0.234 95 D C -0.419 175.944 176.300 0.104 0.000 1.143 95 D CA 0.516 54.582 54.000 0.110 0.000 0.871 95 D CB 0.150 40.985 40.800 0.059 0.000 1.190 95 D HN 0.255 nan 8.370 nan 0.000 0.459 96 Y N 2.617 122.901 120.300 -0.026 0.000 2.610 96 Y HA 0.007 4.557 4.550 -0.000 0.000 0.332 96 Y C 0.339 176.099 175.900 -0.233 0.000 1.201 96 Y CA -0.136 57.875 58.100 -0.148 0.000 1.465 96 Y CB 0.351 38.742 38.460 -0.115 0.000 1.283 96 Y HN 0.200 nan 8.280 nan 0.000 0.563 97 N N 5.564 123.695 118.700 -0.950 0.000 2.457 97 N HA 0.084 4.823 4.740 -0.001 0.000 0.250 97 N C 0.247 175.042 175.510 -1.191 0.000 0.982 97 N CA -0.074 52.410 53.050 -0.942 0.000 0.941 97 N CB 0.818 38.628 38.487 -1.128 0.000 1.120 97 N HN 0.880 nan 8.380 nan 0.000 0.505 98 E N 2.310 122.051 120.200 -0.765 0.000 2.158 98 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 98 E C 1.254 177.680 176.600 -0.291 0.000 0.982 98 E CA 0.574 56.651 56.400 -0.539 0.000 0.823 98 E CB 0.273 29.877 29.700 -0.160 0.000 0.766 98 E HN 0.739 nan 8.360 nan 0.000 0.468 99 A N 1.641 124.311 122.820 -0.250 0.000 1.841 99 A HA -0.159 4.160 4.320 -0.001 0.000 0.214 99 A C 1.627 179.144 177.584 -0.112 0.000 1.195 99 A CA 1.541 53.499 52.037 -0.132 0.000 0.611 99 A CB -0.207 18.728 19.000 -0.107 0.000 0.835 99 A HN 0.036 nan 8.150 nan 0.000 0.443 100 D N -1.022 119.282 120.400 -0.161 0.000 2.339 100 D HA 0.153 4.792 4.640 -0.001 0.000 0.217 100 D C -0.291 176.011 176.300 0.002 0.000 1.050 100 D CA 0.811 54.803 54.000 -0.013 0.000 0.856 100 D CB -0.025 40.904 40.800 0.215 0.000 0.922 100 D HN 0.462 nan 8.370 nan 0.000 0.518 101 D N 0.144 120.408 120.400 -0.227 0.000 2.746 101 D HA -0.248 4.392 4.640 -0.001 0.000 0.241 101 D C -1.102 175.314 176.300 0.193 0.000 1.140 101 D CA 0.733 54.705 54.000 -0.047 0.000 0.707 101 D CB -1.566 39.383 40.800 0.249 0.000 1.034 101 D HN 0.410 nan 8.370 nan 0.000 0.423 102 Y N -1.791 118.460 120.300 -0.082 0.000 2.638 102 Y HA 0.735 5.285 4.550 -0.001 0.000 0.335 102 Y C -0.902 175.029 175.900 0.052 0.000 1.155 102 Y CA -1.171 56.996 58.100 0.112 0.000 1.046 102 Y CB 0.969 39.522 38.460 0.154 0.000 1.303 102 Y HN 0.048 nan 8.280 nan 0.000 0.460 103 Q N 1.874 121.881 119.800 0.345 0.000 2.397 103 Q HA 0.700 5.040 4.340 -0.001 0.000 0.275 103 Q C -1.592 174.681 176.000 0.455 0.000 1.090 103 Q CA -1.022 55.001 55.803 0.367 0.000 0.809 103 Q CB 3.469 32.406 28.738 0.331 0.000 1.362 103 Q HN 0.760 nan 8.270 nan 0.000 0.431 104 L N 0.489 121.943 121.223 0.385 0.000 2.319 104 L HA 0.801 5.140 4.340 -0.001 0.000 0.267 104 L C -0.699 176.095 176.870 -0.127 0.000 1.011 104 L CA -0.992 53.937 54.840 0.148 0.000 0.818 104 L CB 2.048 44.157 42.059 0.083 0.000 1.316 104 L HN 0.675 nan 8.230 nan 0.000 0.432 105 C N 0.244 119.326 119.300 -0.363 0.000 3.171 105 C HA 0.623 5.083 4.460 -0.001 0.000 0.336 105 C C 1.152 175.938 174.990 -0.341 0.000 1.198 105 C CA -0.105 58.551 59.018 -0.603 0.000 1.319 105 C CB 1.426 28.282 27.740 -1.475 0.000 1.682 105 C HN 0.993 nan 8.230 nan 0.000 0.497 106 A N 2.008 124.677 122.820 -0.251 0.000 2.067 106 A HA 0.184 4.503 4.320 -0.001 0.000 0.219 106 A C 0.557 178.054 177.584 -0.146 0.000 1.158 106 A CA 1.554 53.494 52.037 -0.161 0.000 0.661 106 A CB -0.182 18.748 19.000 -0.117 0.000 0.801 106 A HN 0.895 nan 8.150 nan 0.000 0.452 107 D N -1.757 118.542 120.400 -0.169 0.000 2.596 107 D HA 0.513 5.152 4.640 -0.001 0.000 0.234 107 D C -1.265 174.975 176.300 -0.099 0.000 1.181 107 D CA -0.298 53.634 54.000 -0.113 0.000 0.856 107 D CB 1.730 42.483 40.800 -0.078 0.000 1.498 107 D HN 0.095 nan 8.370 nan 0.000 0.446 108 I N 1.371 121.905 120.570 -0.060 0.000 2.378 108 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 108 I C -0.292 175.824 176.117 -0.001 0.000 0.992 108 I CA -0.809 60.476 61.300 -0.026 0.000 1.154 108 I CB 1.530 39.494 38.000 -0.059 0.000 1.315 108 I HN 0.024 nan 8.210 nan 0.000 0.448 109 D N 6.189 126.606 120.400 0.029 0.000 2.390 109 D HA 0.050 4.690 4.640 -0.001 0.000 0.249 109 D C 0.150 176.486 176.300 0.059 0.000 1.144 109 D CA 0.464 54.490 54.000 0.044 0.000 0.880 109 D CB 0.612 41.448 40.800 0.061 0.000 1.182 109 D HN 0.527 nan 8.370 nan 0.000 0.451 110 D N 0.398 120.840 120.400 0.070 0.000 2.708 110 D HA -0.208 4.431 4.640 -0.001 0.000 0.236 110 D C 0.137 176.519 176.300 0.136 0.000 1.146 110 D CA 0.593 54.657 54.000 0.108 0.000 0.662 110 D CB -1.110 39.767 40.800 0.129 0.000 1.059 110 D HN 0.588 nan 8.370 nan 0.000 0.428 111 K N 0.145 120.590 120.400 0.074 0.000 2.319 111 K HA 0.411 4.731 4.320 -0.001 0.000 0.265 111 K C 0.231 176.914 176.600 0.138 0.000 1.000 111 K CA -0.216 56.076 56.287 0.008 0.000 0.943 111 K CB 0.543 33.023 32.500 -0.033 0.000 0.950 111 K HN 0.150 nan 8.250 nan 0.000 0.485 112 F N -1.918 118.053 119.950 0.035 0.000 2.706 112 F HA 0.533 5.059 4.527 -0.001 0.000 0.328 112 F C -1.028 174.794 175.800 0.036 0.000 1.123 112 F CA -1.251 56.768 58.000 0.033 0.000 0.978 112 F CB 1.413 40.435 39.000 0.036 0.000 1.404 112 F HN 0.356 nan 8.300 nan 0.000 0.497 113 T N 1.798 116.496 114.554 0.241 0.000 2.792 113 T HA 0.542 4.892 4.350 -0.001 0.000 0.280 113 T C -1.151 173.668 174.700 0.199 0.000 0.990 113 T CA -0.611 61.562 62.100 0.122 0.000 0.960 113 T CB 1.333 70.258 68.868 0.095 0.000 0.939 113 T HN 0.813 nan 8.240 nan 0.000 0.439 114 V N 3.930 123.931 119.914 0.146 0.000 2.472 114 V HA 0.669 4.789 4.120 -0.001 0.000 0.290 114 V C -0.158 175.991 176.094 0.091 0.000 1.037 114 V CA -0.201 62.191 62.300 0.153 0.000 0.908 114 V CB 1.587 33.515 31.823 0.174 0.000 0.985 114 V HN 0.857 nan 8.190 nan 0.000 0.454 115 T N 8.989 123.586 114.554 0.071 0.000 2.733 115 T HA 0.477 4.826 4.350 -0.001 0.000 0.294 115 T C -0.092 174.626 174.700 0.031 0.000 0.956 115 T CA -0.328 61.799 62.100 0.045 0.000 0.987 115 T CB 0.594 69.483 68.868 0.036 0.000 0.920 115 T HN 0.672 nan 8.240 nan 0.000 0.470 116 M N 4.202 123.819 119.600 0.028 0.000 2.157 116 M HA 0.392 4.872 4.480 -0.001 0.000 0.354 116 M C 0.220 176.525 176.300 0.007 0.000 1.170 116 M CA -0.606 54.703 55.300 0.015 0.000 1.060 116 M CB 0.977 33.592 32.600 0.025 0.000 1.615 116 M HN 0.294 nan 8.290 nan 0.000 0.460 117 K N 3.031 123.429 120.400 -0.003 0.000 2.139 117 K HA 0.593 4.913 4.320 -0.001 0.000 0.243 117 K C -2.495 174.101 176.600 -0.007 0.000 0.983 117 K CA -1.931 54.354 56.287 -0.004 0.000 0.890 117 K CB 0.492 32.988 32.500 -0.006 0.000 1.090 117 K HN 0.260 nan 8.250 nan 0.000 0.445 118 P HA -0.077 nan 4.420 nan 0.000 0.261 118 P C -0.243 177.048 177.300 -0.014 0.000 1.173 118 P CA 0.678 63.772 63.100 -0.010 0.000 0.760 118 P CB 0.337 32.030 31.700 -0.012 0.000 0.783 119 K N -0.455 119.937 120.400 -0.015 0.000 3.553 119 K HA -0.190 4.130 4.320 -0.001 0.000 0.303 119 K C 0.388 176.999 176.600 0.019 0.000 1.327 119 K CA 1.029 57.307 56.287 -0.015 0.000 0.983 119 K CB -2.378 30.101 32.500 -0.035 0.000 1.275 119 K HN 0.508 nan 8.250 nan 0.000 0.453 120 M N 0.622 120.222 119.600 0.000 0.000 2.245 120 M HA 0.292 4.772 4.480 -0.001 0.000 0.330 120 M C 0.500 176.826 176.300 0.042 0.000 1.098 120 M CA 0.226 55.504 55.300 -0.038 0.000 1.172 120 M CB 0.203 32.762 32.600 -0.069 0.000 1.467 120 M HN 0.135 nan 8.290 nan 0.000 0.454 121 F N 0.327 120.204 119.950 -0.122 0.000 2.613 121 F HA 0.903 5.430 4.527 -0.001 0.000 0.314 121 F C -1.353 174.334 175.800 -0.188 0.000 1.075 121 F CA -1.329 56.581 58.000 -0.151 0.000 0.945 121 F CB 1.284 40.181 39.000 -0.172 0.000 1.310 121 F HN 0.508 nan 8.300 nan 0.000 0.467 122 A N 2.021 124.772 122.820 -0.114 0.000 2.343 122 A HA 0.728 5.047 4.320 -0.001 0.000 0.308 122 A C -1.658 175.555 177.584 -0.618 0.000 1.092 122 A CA -0.844 50.915 52.037 -0.463 0.000 0.751 122 A CB 1.360 19.970 19.000 -0.649 0.000 1.203 122 A HN 0.772 nan 8.150 nan 0.000 0.452 123 V N 2.856 122.451 119.914 -0.533 0.000 2.383 123 V HA 0.440 4.559 4.120 -0.001 0.000 0.275 123 V C -1.076 174.562 176.094 -0.759 0.000 1.036 123 V CA -0.058 61.913 62.300 -0.548 0.000 0.889 123 V CB 0.436 32.041 31.823 -0.362 0.000 0.985 123 V HN 0.643 nan 8.190 nan 0.000 0.459 124 F N 4.696 124.478 119.950 -0.280 0.000 2.402 124 F HA 0.584 5.110 4.527 -0.001 0.000 0.355 124 F C 0.042 175.745 175.800 -0.161 0.000 1.123 124 F CA -1.176 56.692 58.000 -0.221 0.000 1.021 124 F CB 0.580 39.351 39.000 -0.382 0.000 1.160 124 F HN 0.360 nan 8.300 nan 0.000 0.451 125 Y N 2.593 123.034 120.300 0.236 0.000 2.281 125 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 125 Y C -1.888 174.156 175.900 0.240 0.000 1.304 125 Y CA -2.379 55.849 58.100 0.213 0.000 1.465 125 Y CB -0.066 38.504 38.460 0.184 0.000 1.350 125 Y HN 0.389 nan 8.280 nan 0.000 0.575 126 P HA -0.080 nan 4.420 nan 0.000 0.262 126 P C -1.050 176.425 177.300 0.292 0.000 1.182 126 P CA 1.174 64.434 63.100 0.268 0.000 0.761 126 P CB -0.033 31.872 31.700 0.342 0.000 0.795 127 Y N -0.671 119.692 120.300 0.105 0.000 4.928 127 Y HA -0.201 4.349 4.550 0.000 0.000 0.272 127 Y C 0.332 176.188 175.900 -0.073 0.000 0.889 127 Y CA 0.515 58.566 58.100 -0.082 0.000 1.783 127 Y CB -2.235 36.198 38.460 -0.044 0.000 1.218 127 Y HN 0.438 nan 8.280 nan 0.000 0.500 128 E N 3.192 123.484 120.200 0.154 0.000 2.089 128 E HA 0.255 4.605 4.350 -0.001 0.000 0.284 128 E C -2.421 174.235 176.600 0.093 0.000 1.023 128 E CA -1.847 54.645 56.400 0.154 0.000 0.819 128 E CB 0.817 30.693 29.700 0.292 0.000 1.076 128 E HN 0.004 nan 8.360 nan 0.000 0.396 129 P HA 0.067 nan 4.420 nan 0.000 0.275 129 P C -0.980 176.222 177.300 -0.163 0.000 1.227 129 P CA 0.057 63.104 63.100 -0.089 0.000 0.781 129 P CB 0.708 32.395 31.700 -0.021 0.000 0.906 130 H N 0.075 118.907 119.070 -0.397 0.000 3.079 130 H HA 0.426 4.982 4.556 -0.001 0.000 0.356 130 H C -1.504 173.628 175.328 -0.327 0.000 1.221 130 H CA -0.991 54.740 56.048 -0.528 0.000 1.185 130 H CB 1.419 30.495 29.762 -1.143 0.000 1.882 130 H HN 0.337 nan 8.280 nan 0.000 0.543 131 K N 2.960 123.230 120.400 -0.217 0.000 2.579 131 K HA 0.350 4.670 4.320 -0.001 0.000 0.225 131 K C -2.982 173.572 176.600 -0.076 0.000 0.992 131 K CA -1.611 54.575 56.287 -0.168 0.000 1.018 131 K CB 1.259 33.677 32.500 -0.136 0.000 1.249 131 K HN 0.280 nan 8.250 nan 0.000 0.489 132 P HA 0.178 nan 4.420 nan 0.000 0.277 132 P C -0.486 176.820 177.300 0.011 0.000 1.271 132 P CA -0.393 62.730 63.100 0.038 0.000 0.795 132 P CB 0.525 32.290 31.700 0.109 0.000 1.101 133 C N -1.967 117.348 119.300 0.025 0.000 4.454 133 C HA -0.114 4.346 4.460 -0.001 0.000 0.298 133 C C 0.611 175.600 174.990 -0.000 0.000 1.384 133 C CA -0.518 58.508 59.018 0.012 0.000 2.002 133 C CB -3.018 24.725 27.740 0.005 0.000 1.249 133 C HN 0.540 nan 8.230 nan 0.000 0.783 134 C N 0.908 120.209 119.300 0.001 0.000 2.466 134 C HA 0.559 5.018 4.460 -0.001 0.000 0.379 134 C C 1.173 176.165 174.990 0.002 0.000 1.251 134 C CA -0.152 58.864 59.018 -0.004 0.000 2.263 134 C CB 0.298 28.034 27.740 -0.007 0.000 2.511 134 C HN 0.783 nan 8.230 nan 0.000 0.573 135 V N 2.325 122.238 119.914 -0.000 0.000 2.901 135 V HA 0.427 4.547 4.120 -0.001 0.000 0.307 135 V C -0.027 176.071 176.094 0.006 0.000 1.084 135 V CA -0.009 62.292 62.300 0.002 0.000 1.184 135 V CB 0.024 31.846 31.823 -0.001 0.000 0.941 135 V HN 0.608 nan 8.190 nan 0.000 0.493 136 V N 4.224 124.142 119.914 0.007 0.000 2.555 136 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 136 V C 0.503 176.602 176.094 0.008 0.000 1.038 136 V CA -0.635 61.671 62.300 0.010 0.000 0.887 136 V CB 1.102 32.932 31.823 0.011 0.000 0.991 136 V HN 1.049 nan 8.190 nan 0.000 0.434 137 N N 3.262 121.968 118.700 0.009 0.000 2.714 137 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 137 N C 1.189 176.702 175.510 0.005 0.000 1.117 137 N CA 1.779 54.833 53.050 0.007 0.000 0.719 137 N CB -1.196 37.295 38.487 0.006 0.000 1.081 137 N HN 1.537 nan 8.380 nan 0.000 0.557 138 G N -1.271 107.531 108.800 0.004 0.000 2.363 138 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.238 138 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.238 138 G C 0.201 175.102 174.900 0.001 0.000 1.062 138 G CA 0.896 45.997 45.100 0.002 0.000 0.629 138 G HN 0.525 nan 8.290 nan 0.000 0.514 139 K N 0.945 121.346 120.400 0.002 0.000 2.219 139 K HA 0.498 4.818 4.320 -0.001 0.000 0.258 139 K C -0.204 176.397 176.600 0.001 0.000 1.008 139 K CA 0.354 56.642 56.287 0.001 0.000 0.928 139 K CB 0.677 33.178 32.500 0.002 0.000 0.983 139 K HN 0.105 nan 8.250 nan 0.000 0.484 140 T N 1.819 116.373 114.554 -0.000 0.000 2.794 140 T HA 0.187 4.536 4.350 -0.001 0.000 0.280 140 T C -0.913 173.787 174.700 -0.000 0.000 0.987 140 T CA -0.525 61.575 62.100 -0.001 0.000 0.993 140 T CB 0.916 69.782 68.868 -0.003 0.000 0.939 140 T HN 0.468 nan 8.240 nan 0.000 0.449 141 E N 2.077 122.278 120.200 0.000 0.000 2.317 141 E HA 0.414 4.764 4.350 -0.001 0.000 0.270 141 E C -1.084 175.517 176.600 0.001 0.000 0.885 141 E CA -1.112 55.289 56.400 0.001 0.000 0.760 141 E CB 0.991 30.693 29.700 0.002 0.000 1.227 141 E HN 0.297 nan 8.360 nan 0.000 0.434 142 K N 4.187 124.588 120.400 0.001 0.000 2.292 142 K HA 0.303 4.623 4.320 -0.001 0.000 0.290 142 K C 0.228 176.830 176.600 0.002 0.000 1.083 142 K CA -0.114 56.174 56.287 0.001 0.000 0.918 142 K CB -0.356 32.145 32.500 0.001 0.000 1.089 142 K HN 0.440 nan 8.250 nan 0.000 0.473 143 I N -2.059 118.513 120.570 0.003 0.000 3.100 143 I HA 0.557 4.727 4.170 -0.001 0.000 0.312 143 I C -0.595 175.525 176.117 0.004 0.000 1.063 143 I CA -1.249 60.053 61.300 0.004 0.000 1.031 143 I CB 2.049 40.053 38.000 0.006 0.000 1.243 143 I HN 0.477 nan 8.210 nan 0.000 0.483 144 K N 2.394 122.795 120.400 0.002 0.000 2.324 144 K HA 0.575 4.895 4.320 -0.001 0.000 0.253 144 K C -1.452 175.148 176.600 0.000 0.000 0.932 144 K CA -0.687 55.601 56.287 0.001 0.000 0.799 144 K CB 1.767 34.265 32.500 -0.003 0.000 1.154 144 K HN 0.879 nan 8.250 nan 0.000 0.425 145 K N 3.707 124.109 120.400 0.003 0.000 2.579 145 K HA 0.496 4.815 4.320 -0.001 0.000 0.284 145 K C -1.385 175.215 176.600 0.000 0.000 0.990 145 K CA -1.117 55.171 56.287 0.002 0.000 0.880 145 K CB 1.088 33.597 32.500 0.016 0.000 1.488 145 K HN 0.463 nan 8.250 nan 0.000 0.425 146 L N -1.085 120.133 121.223 -0.008 0.000 2.327 146 L HA 0.823 5.163 4.340 -0.001 0.000 0.258 146 L C -1.407 175.457 176.870 -0.010 0.000 1.024 146 L CA -1.082 53.751 54.840 -0.011 0.000 0.825 146 L CB 2.054 44.090 42.059 -0.039 0.000 1.386 146 L HN 0.529 nan 8.230 nan 0.000 0.417 147 V N 1.950 121.854 119.914 -0.017 0.000 2.525 147 V HA 0.417 4.537 4.120 -0.001 0.000 0.299 147 V C 0.085 176.123 176.094 -0.093 0.000 1.034 147 V CA -0.563 61.715 62.300 -0.036 0.000 0.863 147 V CB 1.922 33.735 31.823 -0.016 0.000 0.999 147 V HN 0.598 nan 8.190 nan 0.000 0.423 148 V N 5.039 124.888 119.914 -0.108 0.000 2.498 148 V HA 0.416 4.536 4.120 -0.001 0.000 0.279 148 V C 0.219 176.187 176.094 -0.210 0.000 1.048 148 V CA -0.760 61.448 62.300 -0.154 0.000 0.967 148 V CB 1.395 33.153 31.823 -0.108 0.000 0.988 148 V HN 0.680 nan 8.190 nan 0.000 0.473 149 K N 4.143 124.311 120.400 -0.387 0.000 2.281 149 K HA 0.533 4.853 4.320 -0.001 0.000 0.272 149 K C -0.999 175.569 176.600 -0.054 0.000 1.048 149 K CA -0.334 55.723 56.287 -0.383 0.000 0.898 149 K CB 1.754 33.625 32.500 -1.049 0.000 1.128 149 K HN 0.464 nan 8.250 nan 0.000 0.460 150 V N 5.189 125.184 119.914 0.135 0.000 2.448 150 V HA 0.278 4.398 4.120 -0.001 0.000 0.295 150 V C -2.342 173.833 176.094 0.136 0.000 1.025 150 V CA -2.516 59.867 62.300 0.139 0.000 0.859 150 V CB 1.759 33.609 31.823 0.046 0.000 0.988 150 V HN 0.503 nan 8.190 nan 0.000 0.431 151 P HA 0.084 nan 4.420 nan 0.000 0.267 151 P C 0.989 178.248 177.300 -0.069 0.000 1.209 151 P CA 0.144 63.081 63.100 -0.272 0.000 0.763 151 P CB 0.809 32.358 31.700 -0.252 0.000 0.816 152 V N 3.670 123.564 119.914 -0.033 0.000 2.720 152 V HA -0.262 3.858 4.120 -0.001 0.000 0.256 152 V C 1.910 178.029 176.094 0.042 0.000 1.082 152 V CA 1.777 64.118 62.300 0.069 0.000 1.101 152 V CB -1.077 30.824 31.823 0.130 0.000 0.693 152 V HN 0.569 nan 8.190 nan 0.000 0.479 153 K N 0.459 120.858 120.400 -0.001 0.000 2.160 153 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 153 K C 1.716 178.324 176.600 0.013 0.000 1.047 153 K CA 1.357 57.645 56.287 0.002 0.000 0.930 153 K CB -0.397 32.093 32.500 -0.015 0.000 0.720 153 K HN 0.416 nan 8.250 nan 0.000 0.450 154 L N 0.284 121.516 121.223 0.016 0.000 2.610 154 L HA 0.092 4.432 4.340 -0.001 0.000 0.232 154 L C 0.899 177.794 176.870 0.041 0.000 1.149 154 L CA -0.123 54.731 54.840 0.024 0.000 0.872 154 L CB -0.348 41.723 42.059 0.020 0.000 0.992 154 L HN 0.101 nan 8.230 nan 0.000 0.447 155 I N 0.000 120.606 120.570 0.060 0.000 2.984 155 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 155 I CA 0.000 61.343 61.300 0.072 0.000 1.566 155 I CB 0.000 38.070 38.000 0.116 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494