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 1eh8_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX EVPAPAAVLG DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP XHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH RLGKP 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 175.009 174.990 0.032 0.000 1.270 5 C CA 0.000 59.075 59.018 0.096 0.000 1.963 5 C CB 0.000 27.849 27.740 0.181 0.000 2.134 6 E N 2.414 122.621 120.200 0.012 0.000 2.166 6 E HA 0.282 4.633 4.350 0.001 0.000 0.279 6 E C 0.244 176.822 176.600 -0.036 0.000 1.095 6 E CA -0.226 56.167 56.400 -0.012 0.000 0.888 6 E CB 0.575 30.273 29.700 -0.004 0.000 1.041 6 E HN 0.604 nan 8.360 nan 0.000 0.414 7 M N 4.798 124.354 119.600 -0.074 0.000 2.238 7 M HA 0.082 4.563 4.480 0.001 0.000 0.350 7 M C -0.861 175.406 176.300 -0.055 0.000 1.321 7 M CA 0.505 55.738 55.300 -0.112 0.000 1.097 7 M CB 0.415 32.929 32.600 -0.143 0.000 1.713 7 M HN 0.190 nan 8.290 nan 0.000 0.455 8 K N 5.334 125.710 120.400 -0.039 0.000 2.324 8 K HA 0.590 4.911 4.320 0.001 0.000 0.253 8 K C -0.870 175.731 176.600 0.002 0.000 0.932 8 K CA -0.537 55.745 56.287 -0.009 0.000 0.799 8 K CB 2.082 34.586 32.500 0.007 0.000 1.154 8 K HN 0.721 nan 8.250 nan 0.000 0.425 9 R N 0.094 120.599 120.500 0.008 0.000 2.854 9 R HA 0.638 4.979 4.340 0.001 0.000 0.271 9 R C -0.548 175.766 176.300 0.024 0.000 0.994 9 R CA -0.834 55.276 56.100 0.018 0.000 0.945 9 R CB 2.184 32.491 30.300 0.011 0.000 1.194 9 R HN 0.589 nan 8.270 nan 0.000 0.476 10 T N 0.335 114.908 114.554 0.032 0.000 2.957 10 T HA 0.324 4.674 4.350 0.001 0.000 0.336 10 T C -1.389 173.333 174.700 0.037 0.000 1.462 10 T CA -0.589 61.531 62.100 0.033 0.000 1.073 10 T CB 1.584 70.476 68.868 0.041 0.000 1.319 10 T HN 0.714 nan 8.240 nan 0.000 0.485 11 T N 1.912 116.484 114.554 0.031 0.000 2.888 11 T HA 0.824 5.174 4.350 0.001 0.000 0.284 11 T C -1.019 173.699 174.700 0.030 0.000 1.017 11 T CA -0.886 61.231 62.100 0.028 0.000 1.022 11 T CB 1.657 70.534 68.868 0.015 0.000 1.013 11 T HN 0.548 nan 8.240 nan 0.000 0.465 12 L N 1.448 122.690 121.223 0.031 0.000 2.436 12 L HA 0.648 4.989 4.340 0.001 0.000 0.268 12 L C -1.474 175.396 176.870 0.000 0.000 0.974 12 L CA -0.425 54.435 54.840 0.032 0.000 0.826 12 L CB 2.050 44.150 42.059 0.069 0.000 1.291 12 L HN 0.670 nan 8.230 nan 0.000 0.406 13 D N 2.066 122.457 120.400 -0.016 0.000 2.255 13 D HA 0.670 5.310 4.640 0.001 0.000 0.249 13 D C -0.475 175.763 176.300 -0.104 0.000 1.078 13 D CA 0.455 54.420 54.000 -0.058 0.000 0.896 13 D CB 1.531 42.301 40.800 -0.050 0.000 1.194 13 D HN 0.697 nan 8.370 nan 0.000 0.429 14 S N 0.813 116.384 115.700 -0.216 0.000 2.671 14 S HA 0.550 5.021 4.470 0.001 0.000 0.277 14 S C -2.462 171.832 174.600 -0.511 0.000 1.165 14 S CA -1.133 56.791 58.200 -0.459 0.000 0.822 14 S CB 1.810 64.549 63.200 -0.767 0.000 1.150 14 S HN 0.015 nan 8.310 nan 0.000 0.479 15 P HA 0.134 nan 4.420 nan 0.000 0.231 15 P C 0.498 177.360 177.300 -0.729 0.000 1.158 15 P CA 0.589 63.334 63.100 -0.593 0.000 0.763 15 P CB 0.002 31.371 31.700 -0.551 0.000 0.805 16 L N -2.550 118.235 121.223 -0.730 0.000 2.693 16 L HA 0.420 4.761 4.340 0.001 0.000 0.235 16 L C 1.251 177.940 176.870 -0.300 0.000 1.127 16 L CA 0.462 54.984 54.840 -0.531 0.000 0.914 16 L CB -0.634 41.187 42.059 -0.396 0.000 1.193 16 L HN 0.018 nan 8.230 nan 0.000 0.502 17 G N -0.373 108.262 108.800 -0.276 0.000 2.483 17 G HA2 -0.183 3.778 3.960 0.001 0.000 0.521 17 G HA3 -0.183 3.778 3.960 0.001 0.000 0.521 17 G C -0.479 174.341 174.900 -0.133 0.000 1.278 17 G CA -0.746 44.254 45.100 -0.166 0.000 0.965 17 G HN 0.036 nan 8.290 nan 0.000 0.504 18 K N -0.039 120.312 120.400 -0.081 0.000 2.368 18 K HA 0.480 4.801 4.320 0.001 0.000 0.282 18 K C 0.102 176.685 176.600 -0.028 0.000 1.035 18 K CA -0.148 56.109 56.287 -0.050 0.000 0.973 18 K CB -0.001 32.480 32.500 -0.032 0.000 0.957 18 K HN 0.425 nan 8.250 nan 0.000 0.474 19 L N 3.947 125.166 121.223 -0.007 0.000 2.307 19 L HA 0.340 4.680 4.340 0.001 0.000 0.284 19 L C -0.051 176.842 176.870 0.037 0.000 1.023 19 L CA -0.536 54.321 54.840 0.028 0.000 0.810 19 L CB 1.612 43.711 42.059 0.067 0.000 1.231 19 L HN 0.667 nan 8.230 nan 0.000 0.423 20 E N 4.734 124.958 120.200 0.040 0.000 2.073 20 E HA 0.410 4.761 4.350 0.001 0.000 0.269 20 E C -1.299 175.335 176.600 0.056 0.000 0.917 20 E CA -0.602 55.822 56.400 0.041 0.000 0.757 20 E CB 0.967 30.686 29.700 0.031 0.000 1.111 20 E HN 0.495 nan 8.360 nan 0.000 0.410 21 L N 3.496 124.757 121.223 0.062 0.000 2.289 21 L HA 0.431 4.772 4.340 0.001 0.000 0.285 21 L C 0.031 176.942 176.870 0.069 0.000 1.049 21 L CA -0.719 54.166 54.840 0.074 0.000 0.804 21 L CB 1.298 43.407 42.059 0.082 0.000 1.195 21 L HN 0.452 nan 8.230 nan 0.000 0.428 22 S N 1.239 116.990 115.700 0.086 0.000 2.538 22 S HA 0.971 5.442 4.470 0.001 0.000 0.288 22 S C -0.353 174.315 174.600 0.113 0.000 1.108 22 S CA -0.462 57.780 58.200 0.070 0.000 0.971 22 S CB 2.362 65.592 63.200 0.049 0.000 1.041 22 S HN 0.936 nan 8.310 nan 0.000 0.483 23 G N -0.012 108.830 108.800 0.070 0.000 2.548 23 G HA2 0.661 4.622 3.960 0.001 0.000 0.301 23 G HA3 0.661 4.622 3.960 0.001 0.000 0.301 23 G C -0.658 174.293 174.900 0.085 0.000 1.349 23 G CA -0.136 45.061 45.100 0.161 0.000 0.792 23 G HN 1.712 nan 8.290 nan 0.000 0.481 24 C N -2.135 117.272 119.300 0.178 0.000 3.235 24 C HA 0.815 5.275 4.460 0.001 0.000 0.351 24 C C 1.332 176.353 174.990 0.051 0.000 1.520 24 C CA -0.466 58.609 59.018 0.095 0.000 1.474 24 C CB 1.439 29.272 27.740 0.156 0.000 2.019 24 C HN 0.703 nan 8.230 nan 0.000 0.446 25 E N 0.206 120.410 120.200 0.005 0.000 2.153 25 E HA -0.170 4.180 4.350 0.001 0.000 0.194 25 E C 1.940 178.500 176.600 -0.067 0.000 0.988 25 E CA 1.581 57.968 56.400 -0.023 0.000 0.811 25 E CB -0.275 29.409 29.700 -0.027 0.000 0.746 25 E HN 0.743 nan 8.360 nan 0.000 0.466 26 Q N -0.199 119.508 119.800 -0.156 0.000 2.398 26 Q HA 0.211 4.552 4.340 0.001 0.000 0.204 26 Q C 0.782 176.671 176.000 -0.185 0.000 0.932 26 Q CA 0.675 56.302 55.803 -0.293 0.000 0.916 26 Q CB 0.849 29.125 28.738 -0.769 0.000 1.024 26 Q HN 0.132 nan 8.270 nan 0.000 0.504 27 G N 0.708 109.486 108.800 -0.036 0.000 2.340 27 G HA2 0.214 4.175 3.960 0.001 0.000 0.300 27 G HA3 0.214 4.175 3.960 0.001 0.000 0.300 27 G C -2.087 172.901 174.900 0.147 0.000 1.488 27 G CA -1.099 44.029 45.100 0.048 0.000 0.878 27 G HN 0.025 nan 8.290 nan 0.000 0.618 28 L N 1.013 122.283 121.223 0.078 0.000 2.453 28 L HA 0.448 4.789 4.340 0.001 0.000 0.272 28 L C 1.198 178.165 176.870 0.162 0.000 1.182 28 L CA 0.352 55.262 54.840 0.116 0.000 0.858 28 L CB 0.150 42.225 42.059 0.026 0.000 1.120 28 L HN 0.750 nan 8.230 nan 0.000 0.474 29 H N 2.725 121.875 119.070 0.132 0.000 2.422 29 H HA 0.253 4.809 4.556 0.000 0.000 0.303 29 H C -0.167 175.310 175.328 0.249 0.000 1.033 29 H CA 0.601 56.779 56.048 0.217 0.000 1.335 29 H CB 1.019 30.879 29.762 0.163 0.000 1.458 29 H HN 0.711 nan 8.280 nan 0.000 0.556 30 E N 0.348 120.724 120.200 0.293 0.000 2.392 30 E HA 0.401 4.752 4.350 0.001 0.000 0.279 30 E C -1.721 174.950 176.600 0.117 0.000 0.964 30 E CA -0.456 56.059 56.400 0.192 0.000 0.777 30 E CB 2.316 32.144 29.700 0.213 0.000 1.249 30 E HN 0.054 nan 8.360 nan 0.000 0.449 31 I N 3.097 123.715 120.570 0.081 0.000 2.447 31 I HA 0.395 4.566 4.170 0.001 0.000 0.287 31 I C -0.704 175.447 176.117 0.057 0.000 1.023 31 I CA -0.670 60.672 61.300 0.069 0.000 1.083 31 I CB 1.819 39.855 38.000 0.060 0.000 1.245 31 I HN 0.318 nan 8.210 nan 0.000 0.434 32 K N 6.486 126.918 120.400 0.053 0.000 2.443 32 K HA 0.455 4.775 4.320 0.001 0.000 0.252 32 K C -1.615 175.003 176.600 0.030 0.000 0.933 32 K CA -0.809 55.500 56.287 0.036 0.000 0.792 32 K CB 2.137 34.657 32.500 0.034 0.000 1.185 32 K HN 0.425 nan 8.250 nan 0.000 0.425 33 L N 6.788 128.024 121.223 0.022 0.000 2.295 33 L HA 0.220 4.561 4.340 0.001 0.000 0.288 33 L C 0.287 177.156 176.870 -0.001 0.000 1.079 33 L CA 0.170 55.017 54.840 0.011 0.000 0.830 33 L CB 0.410 42.477 42.059 0.014 0.000 1.200 33 L HN 0.859 nan 8.230 nan 0.000 0.438 34 L N 5.056 126.275 121.223 -0.006 0.000 2.376 34 L HA 0.243 4.584 4.340 0.001 0.000 0.219 34 L C 1.305 178.164 176.870 -0.018 0.000 1.133 34 L CA 0.565 55.400 54.840 -0.009 0.000 0.816 34 L CB -1.075 40.979 42.059 -0.008 0.000 0.933 34 L HN 0.963 nan 8.230 nan 0.000 0.449 46 V N 3.735 123.635 119.914 -0.023 0.000 2.350 46 V HA 0.349 4.470 4.120 0.001 0.000 0.285 46 V C -2.406 173.539 176.094 -0.249 0.000 1.014 46 V CA -1.695 60.530 62.300 -0.126 0.000 0.831 46 V CB 0.919 32.698 31.823 -0.073 0.000 1.000 46 V HN 0.009 nan 8.190 nan 0.000 0.433 47 P HA 0.300 nan 4.420 nan 0.000 0.262 47 P C -0.389 176.797 177.300 -0.189 0.000 1.182 47 P CA 0.416 63.154 63.100 -0.603 0.000 0.761 47 P CB 0.609 31.950 31.700 -0.599 0.000 0.795 48 A N 4.665 127.444 122.820 -0.068 0.000 2.354 48 A HA 0.816 5.137 4.320 0.001 0.000 0.321 48 A C -2.412 175.176 177.584 0.007 0.000 1.125 48 A CA -1.400 50.620 52.037 -0.028 0.000 0.799 48 A CB 0.707 19.695 19.000 -0.020 0.000 1.293 48 A HN 0.414 nan 8.150 nan 0.000 0.452 49 P HA 0.562 nan 4.420 nan 0.000 0.283 49 P C -0.495 176.824 177.300 0.032 0.000 1.278 49 P CA -0.300 62.816 63.100 0.025 0.000 0.834 49 P CB 1.433 33.143 31.700 0.018 0.000 1.150 50 A N 0.627 123.473 122.820 0.043 0.000 2.440 50 A HA 0.435 4.756 4.320 0.001 0.000 0.251 50 A C 1.605 179.207 177.584 0.031 0.000 1.089 50 A CA 0.193 52.257 52.037 0.044 0.000 0.779 50 A CB -0.259 18.774 19.000 0.056 0.000 1.022 50 A HN 0.597 nan 8.150 nan 0.000 0.492 51 A N 2.442 125.276 122.820 0.025 0.000 1.948 51 A HA 0.106 4.426 4.320 0.001 0.000 0.220 51 A C 0.867 178.462 177.584 0.019 0.000 1.177 51 A CA 1.924 53.972 52.037 0.017 0.000 0.636 51 A CB -0.335 18.674 19.000 0.014 0.000 0.815 51 A HN 0.999 nan 8.150 nan 0.000 0.449 52 V N 1.010 120.938 119.914 0.024 0.000 2.443 52 V HA 0.371 4.492 4.120 0.001 0.000 0.293 52 V C -0.660 175.451 176.094 0.029 0.000 1.021 52 V CA -0.764 61.549 62.300 0.023 0.000 0.848 52 V CB 1.344 33.179 31.823 0.021 0.000 0.998 52 V HN 0.299 nan 8.190 nan 0.000 0.424 53 L N 3.751 124.990 121.223 0.028 0.000 2.456 53 L HA 0.927 5.268 4.340 0.001 0.000 0.257 53 L C 0.907 177.795 176.870 0.031 0.000 1.162 53 L CA 1.429 56.288 54.840 0.032 0.000 0.808 53 L CB 0.855 42.932 42.059 0.029 0.000 1.136 53 L HN 0.973 nan 8.230 nan 0.000 0.466 54 G N -0.016 108.805 108.800 0.035 0.000 2.592 54 G HA2 0.240 4.201 3.960 0.001 0.000 0.684 54 G HA3 0.240 4.201 3.960 0.001 0.000 0.684 54 G C -0.104 174.817 174.900 0.034 0.000 1.291 54 G CA -0.598 44.520 45.100 0.031 0.000 0.891 54 G HN 0.977 nan 8.290 nan 0.000 0.544 55 G N 0.283 109.101 108.800 0.029 0.000 2.570 55 G HA2 0.680 4.641 3.960 0.001 0.000 0.276 55 G HA3 0.680 4.641 3.960 0.001 0.000 0.276 55 G C -1.313 173.604 174.900 0.029 0.000 1.346 55 G CA 0.124 45.242 45.100 0.030 0.000 1.034 55 G HN 0.806 nan 8.290 nan 0.000 0.512 56 P HA 0.072 nan 4.420 nan 0.000 0.272 56 P C 0.559 177.879 177.300 0.033 0.000 1.240 56 P CA -0.158 62.958 63.100 0.026 0.000 0.791 56 P CB 1.192 32.906 31.700 0.024 0.000 0.978 57 E N 1.163 121.380 120.200 0.027 0.000 2.097 57 E HA -0.197 4.154 4.350 0.001 0.000 0.196 57 E C -0.861 175.765 176.600 0.043 0.000 1.000 57 E CA 1.853 58.273 56.400 0.034 0.000 0.804 57 E CB -1.419 28.295 29.700 0.022 0.000 0.740 57 E HN 0.339 nan 8.360 nan 0.000 0.454 58 P HA -0.157 nan 4.420 nan 0.000 0.218 58 P C 1.201 178.535 177.300 0.057 0.000 1.148 58 P CA 0.909 64.032 63.100 0.038 0.000 0.822 58 P CB 0.044 31.764 31.700 0.034 0.000 0.784 59 L N -1.978 119.283 121.223 0.064 0.000 2.109 59 L HA -0.027 4.314 4.340 0.001 0.000 0.207 59 L C 2.368 179.290 176.870 0.087 0.000 1.086 59 L CA 1.814 56.698 54.840 0.074 0.000 0.760 59 L CB -1.106 40.991 42.059 0.064 0.000 0.910 59 L HN -0.040 nan 8.230 nan 0.000 0.437 60 M N -1.898 117.752 119.600 0.083 0.000 2.156 60 M HA -0.210 4.271 4.480 0.001 0.000 0.264 60 M C 2.226 178.606 176.300 0.134 0.000 1.067 60 M CA 1.435 56.794 55.300 0.098 0.000 1.131 60 M CB -0.388 32.261 32.600 0.082 0.000 1.368 60 M HN 0.253 nan 8.290 nan 0.000 0.416 61 Q N -0.478 119.399 119.800 0.130 0.000 2.050 61 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 61 Q C 2.404 178.539 176.000 0.226 0.000 0.980 61 Q CA 1.734 57.643 55.803 0.176 0.000 0.840 61 Q CB -0.390 28.423 28.738 0.124 0.000 0.898 61 Q HN 0.618 nan 8.270 nan 0.000 0.424 62 C N 0.023 119.420 119.300 0.162 0.000 2.436 62 C HA -0.183 4.277 4.460 0.001 0.000 0.277 62 C C 3.078 178.214 174.990 0.243 0.000 1.241 62 C CA 1.752 60.876 59.018 0.177 0.000 1.721 62 C CB -1.003 26.797 27.740 0.100 0.000 2.043 62 C HN 0.666 nan 8.230 nan 0.000 0.472 63 T N -0.024 114.640 114.554 0.184 0.000 2.720 63 T HA -0.133 4.218 4.350 0.001 0.000 0.268 63 T C 1.871 176.675 174.700 0.173 0.000 1.037 63 T CA 2.342 64.545 62.100 0.172 0.000 1.144 63 T CB -0.474 68.471 68.868 0.128 0.000 0.864 63 T HN 0.650 nan 8.240 nan 0.000 0.444 64 A N -0.330 122.603 122.820 0.189 0.000 1.933 64 A HA -0.008 4.312 4.320 0.001 0.000 0.218 64 A C 2.080 179.656 177.584 -0.014 0.000 1.175 64 A CA 1.568 53.705 52.037 0.167 0.000 0.628 64 A CB -1.286 17.913 19.000 0.331 0.000 0.814 64 A HN 0.829 nan 8.150 nan 0.000 0.444 65 W N 0.426 121.710 121.300 -0.028 0.000 2.379 65 W HA -0.107 4.554 4.660 0.001 0.000 0.307 65 W C 1.792 178.249 176.519 -0.103 0.000 1.200 65 W CA 1.811 59.090 57.345 -0.110 0.000 1.297 65 W CB -0.201 29.282 29.460 0.039 0.000 1.140 65 W HN 0.253 nan 8.180 nan 0.000 0.507 66 L N 0.466 121.884 121.223 0.326 0.000 2.056 66 L HA -0.240 4.100 4.340 0.001 0.000 0.207 66 L C 2.315 179.287 176.870 0.171 0.000 1.078 66 L CA 1.839 56.853 54.840 0.290 0.000 0.749 66 L CB -1.161 41.146 42.059 0.414 0.000 0.901 66 L HN 0.100 nan 8.230 nan 0.000 0.433 67 N N 0.224 118.991 118.700 0.112 0.000 2.104 67 N HA -0.207 4.533 4.740 0.001 0.000 0.190 67 N C 1.757 177.251 175.510 -0.027 0.000 1.024 67 N CA 1.630 54.764 53.050 0.140 0.000 0.853 67 N CB -0.030 38.513 38.487 0.093 0.000 1.008 67 N HN 0.301 nan 8.380 nan 0.000 0.424 68 A N -0.721 121.872 122.820 -0.380 0.000 1.898 68 A HA -0.113 4.208 4.320 0.001 0.000 0.216 68 A C 2.163 179.477 177.584 -0.449 0.000 1.181 68 A CA 1.280 52.986 52.037 -0.552 0.000 0.620 68 A CB -1.308 16.909 19.000 -1.304 0.000 0.819 68 A HN 0.566 nan 8.150 nan 0.000 0.442 69 Y N -0.316 119.560 120.300 -0.707 0.000 2.114 69 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 69 Y C 1.929 177.656 175.900 -0.289 0.000 1.165 69 Y CA 2.210 59.920 58.100 -0.651 0.000 1.148 69 Y CB -0.534 37.350 38.460 -0.959 0.000 0.972 69 Y HN 0.297 nan 8.280 nan 0.000 0.504 70 F N -1.366 118.449 119.950 -0.226 0.000 2.149 70 F HA -0.147 4.380 4.527 0.001 0.000 0.294 70 F C 2.291 177.831 175.800 -0.433 0.000 1.095 70 F CA 1.638 59.398 58.000 -0.399 0.000 1.276 70 F CB -0.293 38.362 39.000 -0.575 0.000 1.023 70 F HN 0.135 nan 8.300 nan 0.000 0.480 71 H N -1.589 117.574 119.070 0.155 0.000 2.705 71 H HA 0.205 4.762 4.556 0.001 0.000 0.269 71 H C 0.524 175.848 175.328 -0.007 0.000 0.998 71 H CA 0.421 56.515 56.048 0.078 0.000 1.193 71 H CB 0.455 30.254 29.762 0.063 0.000 1.485 71 H HN 0.328 nan 8.280 nan 0.000 0.521 72 Q N 1.040 120.832 119.800 -0.013 0.000 2.275 72 Q HA 0.129 4.470 4.340 0.001 0.000 0.314 72 Q C -2.022 173.858 176.000 -0.201 0.000 0.851 72 Q CA -1.407 54.353 55.803 -0.071 0.000 1.083 72 Q CB 1.076 29.795 28.738 -0.032 0.000 1.341 72 Q HN 0.087 nan 8.270 nan 0.000 0.402 73 P HA -0.231 nan 4.420 nan 0.000 0.217 73 P C 0.695 177.647 177.300 -0.581 0.000 1.151 73 P CA 1.190 63.952 63.100 -0.564 0.000 0.849 73 P CB 0.386 31.683 31.700 -0.671 0.000 0.787 74 E N -0.073 119.902 120.200 -0.375 0.000 2.209 74 E HA -0.108 4.242 4.350 0.001 0.000 0.196 74 E C 1.772 178.257 176.600 -0.191 0.000 0.993 74 E CA 1.302 57.533 56.400 -0.282 0.000 0.819 74 E CB -0.502 29.096 29.700 -0.169 0.000 0.745 74 E HN 0.322 nan 8.360 nan 0.000 0.477 75 A N 0.146 122.889 122.820 -0.129 0.000 2.465 75 A HA 0.128 4.448 4.320 0.001 0.000 0.255 75 A C 1.737 179.377 177.584 0.094 0.000 1.274 75 A CA -0.313 51.728 52.037 0.006 0.000 0.920 75 A CB -0.084 18.982 19.000 0.110 0.000 1.033 75 A HN 0.109 nan 8.150 nan 0.000 0.516 76 I N 0.483 120.997 120.570 -0.093 0.000 2.248 76 I HA -0.214 3.956 4.170 0.001 0.000 0.248 76 I C 1.742 177.942 176.117 0.139 0.000 1.107 76 I CA 1.706 62.949 61.300 -0.096 0.000 1.373 76 I CB -0.004 37.838 38.000 -0.264 0.000 1.055 76 I HN 0.339 nan 8.210 nan 0.000 0.418 77 E N 0.267 120.529 120.200 0.103 0.000 2.409 77 E HA -0.182 4.169 4.350 0.001 0.000 0.198 77 E C 1.811 178.487 176.600 0.127 0.000 1.024 77 E CA 0.665 57.147 56.400 0.137 0.000 0.861 77 E CB -0.185 29.558 29.700 0.072 0.000 0.788 77 E HN 0.671 nan 8.360 nan 0.000 0.521 78 E N -0.427 119.839 120.200 0.110 0.000 2.435 78 E HA 0.014 4.364 4.350 0.001 0.000 0.195 78 E C -0.302 176.197 176.600 -0.169 0.000 1.029 78 E CA -0.056 56.309 56.400 -0.057 0.000 0.865 78 E CB 0.152 29.751 29.700 -0.169 0.000 0.833 78 E HN 0.056 nan 8.360 nan 0.000 0.510 79 F N 2.298 122.299 119.950 0.086 0.000 2.411 79 F HA 0.234 4.761 4.527 0.001 0.000 0.350 79 F C -1.762 174.188 175.800 0.250 0.000 1.114 79 F CA -3.068 55.031 58.000 0.165 0.000 1.135 79 F CB 0.563 39.667 39.000 0.173 0.000 1.120 79 F HN -0.151 nan 8.300 nan 0.000 0.495 80 P HA 0.062 nan 4.420 nan 0.000 0.271 80 P C -0.583 176.834 177.300 0.194 0.000 1.216 80 P CA -0.074 63.133 63.100 0.178 0.000 0.771 80 P CB 1.192 32.947 31.700 0.092 0.000 0.864 81 V N 6.386 126.340 119.914 0.066 0.000 2.455 81 V HA 0.137 4.258 4.120 0.001 0.000 0.273 81 V C -1.232 174.806 176.094 -0.094 0.000 1.045 81 V CA -1.217 61.023 62.300 -0.100 0.000 0.976 81 V CB 0.325 32.057 31.823 -0.152 0.000 0.993 81 V HN 0.652 nan 8.190 nan 0.000 0.475 82 P HA 0.179 nan 4.420 nan 0.000 0.270 82 P C -0.419 176.812 177.300 -0.116 0.000 1.223 82 P CA -0.258 62.798 63.100 -0.074 0.000 0.785 82 P CB 0.762 32.432 31.700 -0.051 0.000 0.923 83 A N 2.532 125.301 122.820 -0.086 0.000 2.425 83 A HA 0.382 4.703 4.320 0.001 0.000 0.249 83 A C 0.336 177.848 177.584 -0.120 0.000 1.084 83 A CA -0.430 51.545 52.037 -0.103 0.000 0.781 83 A CB -0.441 18.520 19.000 -0.065 0.000 1.019 83 A HN 0.503 nan 8.150 nan 0.000 0.490 84 L N 2.218 123.322 121.223 -0.198 0.000 2.309 84 L HA 0.361 4.702 4.340 0.001 0.000 0.282 84 L C 0.937 177.760 176.870 -0.079 0.000 1.036 84 L CA -0.281 54.383 54.840 -0.293 0.000 0.806 84 L CB 1.192 42.724 42.059 -0.879 0.000 1.220 84 L HN 0.973 nan 8.230 nan 0.000 0.429 85 H N 1.666 120.624 119.070 -0.186 0.000 2.916 85 H HA 0.082 4.639 4.556 0.003 0.000 0.262 85 H C 0.056 175.140 175.328 -0.406 0.000 1.178 85 H CA -0.438 55.485 56.048 -0.208 0.000 1.090 85 H CB 0.707 30.361 29.762 -0.181 0.000 1.657 85 H HN 0.606 nan 8.280 nan 0.000 0.601 86 H N 2.254 121.147 119.070 -0.295 0.000 2.897 86 H HA 0.004 4.561 4.556 0.001 0.000 0.347 86 H C -1.760 173.509 175.328 -0.098 0.000 1.068 86 H CA -1.154 54.772 56.048 -0.205 0.000 1.426 86 H CB 1.658 31.520 29.762 0.168 0.000 1.410 86 H HN 0.150 nan 8.280 nan 0.000 0.597 87 P HA -0.246 nan 4.420 nan 0.000 0.218 87 P C 1.724 179.003 177.300 -0.035 0.000 1.154 87 P CA 1.391 64.364 63.100 -0.211 0.000 0.872 87 P CB 0.118 31.651 31.700 -0.278 0.000 0.790 88 V N -1.790 118.206 119.914 0.137 0.000 2.546 88 V HA -0.236 3.885 4.120 0.001 0.000 0.254 88 V C 1.650 177.478 176.094 -0.444 0.000 1.076 88 V CA 1.816 63.980 62.300 -0.227 0.000 1.087 88 V CB -1.049 30.489 31.823 -0.475 0.000 0.674 88 V HN 0.000 nan 8.190 nan 0.000 0.470 89 F N -0.649 119.269 119.950 -0.054 0.000 2.698 89 F HA 0.111 4.638 4.527 0.001 0.000 0.295 89 F C 2.347 178.128 175.800 -0.030 0.000 1.124 89 F CA 0.513 58.465 58.000 -0.081 0.000 1.426 89 F CB -0.177 38.881 39.000 0.098 0.000 1.120 89 F HN 0.145 nan 8.300 nan 0.000 0.583 90 Q N 0.574 120.425 119.800 0.085 0.000 2.172 90 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 90 Q C 0.589 176.603 176.000 0.024 0.000 0.964 90 Q CA 0.861 56.694 55.803 0.049 0.000 0.855 90 Q CB -0.011 28.701 28.738 -0.043 0.000 0.918 90 Q HN 0.526 nan 8.270 nan 0.000 0.444 91 Q N -0.199 119.578 119.800 -0.038 0.000 2.416 91 Q HA 0.486 4.827 4.340 0.001 0.000 0.279 91 Q C -1.015 174.920 176.000 -0.109 0.000 1.101 91 Q CA -0.973 54.800 55.803 -0.049 0.000 0.830 91 Q CB 1.319 30.027 28.738 -0.051 0.000 1.402 91 Q HN -0.235 nan 8.270 nan 0.000 0.445 92 E N 0.777 120.927 120.200 -0.083 0.000 2.373 92 E HA 0.480 4.831 4.350 0.001 0.000 0.263 92 E C -1.358 175.171 176.600 -0.118 0.000 1.073 92 E CA 0.311 56.641 56.400 -0.117 0.000 0.894 92 E CB 0.984 30.656 29.700 -0.046 0.000 1.008 92 E HN 0.767 nan 8.360 nan 0.000 0.420 93 S N 2.424 118.040 115.700 -0.140 0.000 2.680 93 S HA 0.082 4.553 4.470 0.001 0.000 0.284 93 S C 0.078 174.637 174.600 -0.068 0.000 1.055 93 S CA -0.529 57.621 58.200 -0.083 0.000 0.849 93 S CB -0.488 62.644 63.200 -0.113 0.000 1.068 93 S HN 0.540 nan 8.310 nan 0.000 0.453 94 F N 2.013 121.893 119.950 -0.117 0.000 2.161 94 F HA -0.083 4.445 4.527 0.001 0.000 0.300 94 F C 2.407 178.130 175.800 -0.129 0.000 1.089 94 F CA 2.477 60.419 58.000 -0.097 0.000 1.282 94 F CB -0.449 38.512 39.000 -0.066 0.000 1.010 94 F HN 0.784 nan 8.300 nan 0.000 0.485 95 T N 0.293 114.770 114.554 -0.129 0.000 2.720 95 T HA -0.252 4.099 4.350 0.001 0.000 0.268 95 T C 2.017 176.479 174.700 -0.396 0.000 1.037 95 T CA 1.690 63.642 62.100 -0.247 0.000 1.144 95 T CB -0.353 68.402 68.868 -0.187 0.000 0.864 95 T HN 0.295 nan 8.240 nan 0.000 0.444 96 R N 0.548 120.771 120.500 -0.462 0.000 2.066 96 R HA -0.108 4.232 4.340 0.001 0.000 0.232 96 R C 2.625 178.542 176.300 -0.638 0.000 1.131 96 R CA 1.455 57.134 56.100 -0.702 0.000 0.955 96 R CB -0.235 29.560 30.300 -0.841 0.000 0.851 96 R HN 0.210 nan 8.270 nan 0.000 0.432 97 Q N 0.254 119.780 119.800 -0.458 0.000 2.152 97 Q HA -0.133 4.208 4.340 0.001 0.000 0.206 97 Q C 1.834 177.683 176.000 -0.252 0.000 0.985 97 Q CA 2.048 57.693 55.803 -0.264 0.000 0.863 97 Q CB -0.205 28.406 28.738 -0.212 0.000 0.904 97 Q HN 0.250 nan 8.270 nan 0.000 0.422 98 V N -0.144 119.508 119.914 -0.437 0.000 2.244 98 V HA -0.230 3.891 4.120 0.001 0.000 0.244 98 V C 2.163 178.161 176.094 -0.161 0.000 1.042 98 V CA 1.422 63.502 62.300 -0.366 0.000 1.006 98 V CB -0.661 30.881 31.823 -0.469 0.000 0.641 98 V HN 0.330 nan 8.190 nan 0.000 0.446 99 L N -1.182 119.943 121.223 -0.163 0.000 2.013 99 L HA -0.184 4.156 4.340 0.001 0.000 0.212 99 L C 2.302 179.283 176.870 0.186 0.000 1.073 99 L CA 1.983 56.814 54.840 -0.015 0.000 0.753 99 L CB -1.577 40.449 42.059 -0.055 0.000 0.890 99 L HN 0.433 nan 8.230 nan 0.000 0.432 100 W N 0.219 121.533 121.300 0.023 0.000 2.358 100 W HA -0.198 4.462 4.660 0.001 0.000 0.303 100 W C 2.748 179.258 176.519 -0.014 0.000 1.208 100 W CA 1.115 58.478 57.345 0.030 0.000 1.274 100 W CB -1.028 28.452 29.460 0.034 0.000 1.138 100 W HN 0.131 nan 8.180 nan 0.000 0.515 101 K N 0.402 120.921 120.400 0.198 0.000 2.063 101 K HA -0.186 4.135 4.320 0.001 0.000 0.208 101 K C 2.033 178.663 176.600 0.051 0.000 1.048 101 K CA 1.318 57.657 56.287 0.088 0.000 0.928 101 K CB -1.041 31.473 32.500 0.024 0.000 0.713 101 K HN 0.024 nan 8.250 nan 0.000 0.442 102 L N 0.384 121.629 121.223 0.036 0.000 2.017 102 L HA -0.065 4.275 4.340 0.001 0.000 0.208 102 L C 2.021 178.907 176.870 0.027 0.000 1.073 102 L CA 1.521 56.367 54.840 0.009 0.000 0.745 102 L CB -0.887 41.166 42.059 -0.011 0.000 0.894 102 L HN 0.321 nan 8.230 nan 0.000 0.432 103 L N -0.051 121.210 121.223 0.064 0.000 1.989 103 L HA -0.227 4.114 4.340 0.001 0.000 0.211 103 L C 2.342 179.228 176.870 0.027 0.000 1.071 103 L CA 1.971 56.839 54.840 0.046 0.000 0.749 103 L CB -0.830 41.273 42.059 0.074 0.000 0.890 103 L HN 0.284 nan 8.230 nan 0.000 0.431 104 K N -1.449 118.966 120.400 0.026 0.000 2.366 104 K HA 0.035 4.356 4.320 0.001 0.000 0.198 104 K C 1.704 178.316 176.600 0.020 0.000 1.044 104 K CA 0.900 57.191 56.287 0.008 0.000 0.973 104 K CB 0.240 32.730 32.500 -0.017 0.000 0.767 104 K HN 0.304 nan 8.250 nan 0.000 0.475 105 V N 0.627 120.556 119.914 0.024 0.000 2.627 105 V HA -0.014 4.107 4.120 0.001 0.000 0.239 105 V C 0.784 176.893 176.094 0.024 0.000 1.077 105 V CA 0.328 62.641 62.300 0.022 0.000 1.103 105 V CB 0.667 32.499 31.823 0.016 0.000 0.802 105 V HN -0.119 nan 8.190 nan 0.000 0.482 106 V N 4.686 124.609 119.914 0.015 0.000 2.372 106 V HA 0.248 4.368 4.120 0.001 0.000 0.261 106 V C 0.349 176.468 176.094 0.041 0.000 1.055 106 V CA -0.544 61.761 62.300 0.009 0.000 0.930 106 V CB 0.004 31.806 31.823 -0.035 0.000 1.031 106 V HN 0.498 nan 8.190 nan 0.000 0.479 107 K N 3.960 124.404 120.400 0.074 0.000 2.416 107 K HA 0.452 4.773 4.320 0.001 0.000 0.244 107 K C -0.042 176.665 176.600 0.178 0.000 1.044 107 K CA -0.961 55.414 56.287 0.146 0.000 0.972 107 K CB 1.078 33.673 32.500 0.158 0.000 1.286 107 K HN 0.297 nan 8.250 nan 0.000 0.500 108 F N 0.868 120.892 119.950 0.122 0.000 2.604 108 F HA 0.067 4.594 4.527 0.001 0.000 0.393 108 F C 1.374 177.207 175.800 0.055 0.000 1.043 108 F CA 2.382 60.457 58.000 0.124 0.000 1.227 108 F CB -0.205 38.852 39.000 0.094 0.000 1.016 108 F HN 0.959 nan 8.300 nan 0.000 0.556 109 G N 3.456 112.116 108.800 -0.232 0.000 2.225 109 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 109 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 109 G C 0.055 174.955 174.900 0.000 0.000 0.988 109 G CA 0.199 45.220 45.100 -0.132 0.000 0.625 109 G HN 0.634 nan 8.290 nan 0.000 0.527 110 E N 0.012 120.239 120.200 0.044 0.000 2.250 110 E HA 0.635 4.985 4.350 0.001 0.000 0.269 110 E C 0.274 176.896 176.600 0.036 0.000 1.018 110 E CA -0.372 56.062 56.400 0.057 0.000 0.873 110 E CB 2.518 32.240 29.700 0.036 0.000 1.134 110 E HN 0.827 nan 8.360 nan 0.000 0.403 111 V N -0.967 118.954 119.914 0.011 0.000 3.141 111 V HA 0.749 4.869 4.120 0.001 0.000 0.312 111 V C -0.599 175.451 176.094 -0.074 0.000 1.157 111 V CA -0.965 61.289 62.300 -0.076 0.000 1.041 111 V CB 1.936 33.676 31.823 -0.137 0.000 1.071 111 V HN 0.746 nan 8.190 nan 0.000 0.441 112 I N 1.578 122.077 120.570 -0.119 0.000 2.752 112 I HA 0.615 4.785 4.170 0.001 0.000 0.295 112 I C 0.137 176.165 176.117 -0.148 0.000 1.219 112 I CA -0.207 61.032 61.300 -0.101 0.000 1.030 112 I CB 2.516 40.462 38.000 -0.091 0.000 1.259 112 I HN 1.137 nan 8.210 nan 0.000 0.423 113 S N 4.605 120.253 115.700 -0.087 0.000 2.614 113 S HA 0.265 4.735 4.470 0.001 0.000 0.265 113 S C 0.742 175.296 174.600 -0.076 0.000 1.303 113 S CA -0.182 57.979 58.200 -0.065 0.000 1.000 113 S CB 0.741 63.961 63.200 0.034 0.000 0.935 113 S HN 0.617 nan 8.310 nan 0.000 0.551 114 Y N 0.795 121.102 120.300 0.011 0.000 2.224 114 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 114 Y C 2.840 178.759 175.900 0.032 0.000 1.146 114 Y CA 1.598 59.711 58.100 0.023 0.000 1.182 114 Y CB -0.613 37.863 38.460 0.027 0.000 0.983 114 Y HN 0.625 nan 8.280 nan 0.000 0.524 115 Q N 0.015 119.930 119.800 0.191 0.000 2.119 115 Q HA -0.186 4.155 4.340 0.001 0.000 0.201 115 Q C 2.135 178.186 176.000 0.084 0.000 0.972 115 Q CA 1.567 57.443 55.803 0.121 0.000 0.847 115 Q CB -0.295 28.498 28.738 0.092 0.000 0.903 115 Q HN 0.536 nan 8.270 nan 0.000 0.433 116 Q N -0.305 119.530 119.800 0.058 0.000 2.119 116 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 116 Q C 1.903 177.922 176.000 0.032 0.000 0.972 116 Q CA 0.927 56.751 55.803 0.035 0.000 0.847 116 Q CB -0.137 28.609 28.738 0.013 0.000 0.903 116 Q HN 0.271 nan 8.270 nan 0.000 0.433 117 L N 0.597 121.834 121.223 0.024 0.000 2.056 117 L HA -0.077 4.264 4.340 0.001 0.000 0.207 117 L C 2.117 179.017 176.870 0.050 0.000 1.078 117 L CA 1.998 56.845 54.840 0.011 0.000 0.749 117 L CB -0.892 41.155 42.059 -0.020 0.000 0.901 117 L HN 0.106 nan 8.230 nan 0.000 0.433 118 A N -0.318 122.567 122.820 0.108 0.000 1.883 118 A HA -0.147 4.174 4.320 0.001 0.000 0.217 118 A C 2.455 180.131 177.584 0.153 0.000 1.186 118 A CA 2.040 54.186 52.037 0.182 0.000 0.624 118 A CB -1.237 17.874 19.000 0.184 0.000 0.822 118 A HN 0.571 nan 8.150 nan 0.000 0.444 119 A N -1.083 121.797 122.820 0.100 0.000 1.933 119 A HA 0.010 4.331 4.320 0.001 0.000 0.218 119 A C 2.049 179.675 177.584 0.070 0.000 1.175 119 A CA 1.619 53.704 52.037 0.080 0.000 0.628 119 A CB -0.497 18.537 19.000 0.057 0.000 0.814 119 A HN 0.453 nan 8.150 nan 0.000 0.444 120 L N -0.720 120.536 121.223 0.054 0.000 2.201 120 L HA -0.005 4.335 4.340 0.001 0.000 0.212 120 L C 2.520 179.413 176.870 0.038 0.000 1.105 120 L CA 1.664 56.527 54.840 0.038 0.000 0.775 120 L CB -0.405 41.665 42.059 0.019 0.000 0.913 120 L HN 0.358 nan 8.230 nan 0.000 0.440 121 A N -1.827 121.018 122.820 0.042 0.000 2.251 121 A HA 0.458 4.779 4.320 0.001 0.000 0.209 121 A C 1.674 179.346 177.584 0.147 0.000 1.187 121 A CA 0.622 52.669 52.037 0.016 0.000 0.823 121 A CB -0.512 18.379 19.000 -0.182 0.000 0.846 121 A HN 0.567 nan 8.150 nan 0.000 0.486 122 G N -0.952 107.933 108.800 0.141 0.000 2.179 122 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 122 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 122 G C -0.142 174.839 174.900 0.135 0.000 0.990 122 G CA 0.164 45.346 45.100 0.137 0.000 0.646 122 G HN 0.714 nan 8.290 nan 0.000 0.517 123 N N 0.272 119.074 118.700 0.170 0.000 2.607 123 N HA 0.476 5.217 4.740 0.001 0.000 0.271 123 N C -1.878 173.688 175.510 0.092 0.000 1.142 123 N CA -1.631 51.476 53.050 0.095 0.000 0.810 123 N CB 1.979 40.477 38.487 0.020 0.000 1.306 123 N HN -0.082 nan 8.380 nan 0.000 0.536 124 P HA -0.054 nan 4.420 nan 0.000 0.221 124 P C 0.040 177.368 177.300 0.046 0.000 1.145 124 P CA 1.245 64.380 63.100 0.058 0.000 0.795 124 P CB 0.379 32.104 31.700 0.041 0.000 0.775 125 K N -1.055 119.359 120.400 0.023 0.000 2.387 125 K HA 0.305 4.625 4.320 0.001 0.000 0.198 125 K C 1.111 177.706 176.600 -0.007 0.000 1.022 125 K CA 0.140 56.430 56.287 0.004 0.000 1.128 125 K CB -0.128 32.363 32.500 -0.015 0.000 0.853 125 K HN -0.045 nan 8.250 nan 0.000 0.523 126 A N 0.669 123.498 122.820 0.014 0.000 2.842 126 A HA 0.534 4.854 4.320 0.001 0.000 0.298 126 A C 1.620 179.263 177.584 0.099 0.000 1.293 126 A CA 0.080 52.116 52.037 -0.002 0.000 0.959 126 A CB -0.367 18.556 19.000 -0.128 0.000 1.119 126 A HN 0.230 nan 8.150 nan 0.000 0.564 127 A N 0.696 123.569 122.820 0.088 0.000 1.908 127 A HA -0.206 4.114 4.320 0.001 0.000 0.218 127 A C 2.191 179.828 177.584 0.089 0.000 1.181 127 A CA 1.740 53.851 52.037 0.122 0.000 0.627 127 A CB -0.432 18.619 19.000 0.085 0.000 0.818 127 A HN 0.599 nan 8.150 nan 0.000 0.445 128 R N -0.427 120.087 120.500 0.023 0.000 2.081 128 R HA -0.086 4.255 4.340 0.001 0.000 0.235 128 R C 2.295 178.620 176.300 0.043 0.000 1.131 128 R CA 1.433 57.530 56.100 -0.006 0.000 0.960 128 R CB -0.420 29.861 30.300 -0.032 0.000 0.856 128 R HN 0.437 nan 8.270 nan 0.000 0.436 129 A N 0.381 123.240 122.820 0.064 0.000 1.933 129 A HA -0.083 4.238 4.320 0.001 0.000 0.218 129 A C 2.267 180.009 177.584 0.263 0.000 1.175 129 A CA 1.397 53.506 52.037 0.120 0.000 0.628 129 A CB -0.447 18.553 19.000 -0.000 0.000 0.814 129 A HN 0.229 nan 8.150 nan 0.000 0.444 130 V N -0.101 120.001 119.914 0.314 0.000 2.295 130 V HA -0.188 3.932 4.120 0.001 0.000 0.246 130 V C 2.850 179.066 176.094 0.203 0.000 1.049 130 V CA 2.025 64.478 62.300 0.254 0.000 1.024 130 V CB -1.420 30.551 31.823 0.246 0.000 0.648 130 V HN 0.604 nan 8.190 nan 0.000 0.447 131 G N -0.153 108.786 108.800 0.232 0.000 2.442 131 G HA2 -0.199 3.762 3.960 0.001 0.000 0.219 131 G HA3 -0.199 3.762 3.960 0.001 0.000 0.219 131 G C 1.592 176.564 174.900 0.119 0.000 1.141 131 G CA 1.064 46.298 45.100 0.222 0.000 0.763 131 G HN 0.602 nan 8.290 nan 0.000 0.554 132 G N 1.005 109.855 108.800 0.083 0.000 2.402 132 G HA2 0.080 4.040 3.960 0.001 0.000 0.216 132 G HA3 0.080 4.040 3.960 0.001 0.000 0.216 132 G C 2.059 176.978 174.900 0.032 0.000 1.162 132 G CA 1.389 46.517 45.100 0.046 0.000 0.777 132 G HN 0.637 nan 8.290 nan 0.000 0.539 133 A N 0.663 123.511 122.820 0.047 0.000 2.024 133 A HA -0.039 4.281 4.320 0.001 0.000 0.220 133 A C 2.404 179.962 177.584 -0.044 0.000 1.164 133 A CA 1.959 53.986 52.037 -0.017 0.000 0.643 133 A CB -0.330 18.640 19.000 -0.049 0.000 0.806 133 A HN 0.308 nan 8.150 nan 0.000 0.451 134 M N -0.203 119.399 119.600 0.003 0.000 2.159 134 M HA -0.121 4.360 4.480 0.001 0.000 0.263 134 M C 1.962 178.240 176.300 -0.036 0.000 1.063 134 M CA 1.377 56.678 55.300 0.002 0.000 1.110 134 M CB -1.272 31.370 32.600 0.070 0.000 1.374 134 M HN 0.437 nan 8.290 nan 0.000 0.411 135 R N -0.425 120.054 120.500 -0.035 0.000 2.235 135 R HA 0.037 4.378 4.340 0.001 0.000 0.213 135 R C 1.888 178.139 176.300 -0.083 0.000 1.059 135 R CA 1.012 57.073 56.100 -0.064 0.000 0.997 135 R CB -0.533 29.740 30.300 -0.045 0.000 0.884 135 R HN 0.457 nan 8.270 nan 0.000 0.462 136 G N 0.952 109.696 108.800 -0.094 0.000 3.284 136 G HA2 -0.112 3.849 3.960 0.001 0.000 0.236 136 G HA3 -0.112 3.849 3.960 0.001 0.000 0.236 136 G C 0.043 174.824 174.900 -0.199 0.000 1.158 136 G CA -0.443 44.576 45.100 -0.135 0.000 0.774 136 G HN 0.105 nan 8.290 nan 0.000 0.545 137 N N 1.647 120.256 118.700 -0.152 0.000 2.405 137 N HA 0.178 4.919 4.740 0.001 0.000 0.260 137 N C -0.890 174.535 175.510 -0.141 0.000 1.152 137 N CA -2.065 50.903 53.050 -0.137 0.000 0.948 137 N CB 1.824 40.276 38.487 -0.057 0.000 1.111 137 N HN -0.018 nan 8.380 nan 0.000 0.485 138 P HA -0.013 nan 4.420 nan 0.000 0.235 138 P C -0.106 177.181 177.300 -0.022 0.000 1.177 138 P CA 0.510 63.495 63.100 -0.192 0.000 0.785 138 P CB 0.285 31.642 31.700 -0.571 0.000 0.885 139 V N -2.083 117.846 119.914 0.024 0.000 2.271 139 V HA 0.417 4.537 4.120 0.001 0.000 0.259 139 V C -2.790 173.308 176.094 0.008 0.000 1.030 139 V CA -2.836 59.477 62.300 0.022 0.000 0.957 139 V CB 0.502 32.328 31.823 0.005 0.000 1.186 139 V HN -0.096 nan 8.190 nan 0.000 0.471 140 P HA 0.351 nan 4.420 nan 0.000 0.269 140 P C 1.133 178.473 177.300 0.066 0.000 1.215 140 P CA 0.479 63.621 63.100 0.070 0.000 0.780 140 P CB 1.917 33.662 31.700 0.075 0.000 0.898 141 I N -2.248 118.398 120.570 0.127 0.000 4.556 141 I HA -0.394 3.776 4.170 0.001 0.000 0.051 141 I C 1.774 177.879 176.117 -0.020 0.000 0.616 141 I CA 1.290 62.619 61.300 0.049 0.000 0.936 141 I CB -1.690 36.262 38.000 -0.080 0.000 0.846 141 I HN 0.271 nan 8.210 nan 0.000 0.161 142 L N 1.860 122.953 121.223 -0.217 0.000 2.012 142 L HA 0.092 4.432 4.340 0.001 0.000 0.210 142 L C 1.133 177.830 176.870 -0.289 0.000 1.073 142 L CA 2.198 56.662 54.840 -0.626 0.000 0.748 142 L CB -0.148 41.550 42.059 -0.601 0.000 0.891 142 L HN 0.277 nan 8.230 nan 0.000 0.431 143 I N 2.294 122.796 120.570 -0.114 0.000 2.307 143 I HA 0.225 4.395 4.170 0.001 0.000 0.287 143 I C -1.924 174.211 176.117 0.030 0.000 1.054 143 I CA -1.976 59.312 61.300 -0.019 0.000 1.218 143 I CB 0.913 38.940 38.000 0.044 0.000 1.398 143 I HN 0.131 nan 8.210 nan 0.000 0.475 147 R N 1.326 121.524 120.500 -0.503 0.000 2.317 147 R HA 0.310 4.651 4.340 0.001 0.000 0.208 147 R C -0.001 176.137 176.300 -0.270 0.000 0.914 147 R CA 0.259 56.132 56.100 -0.378 0.000 1.060 147 R CB 1.172 31.246 30.300 -0.378 0.000 1.015 147 R HN -0.062 nan 8.270 nan 0.000 0.498 148 V N 2.957 122.708 119.914 -0.272 0.000 2.353 148 V HA 0.167 4.287 4.120 0.001 0.000 0.264 148 V C 0.322 176.121 176.094 -0.492 0.000 1.049 148 V CA -0.472 61.581 62.300 -0.411 0.000 0.896 148 V CB 0.845 32.396 31.823 -0.454 0.000 1.025 148 V HN -0.025 nan 8.190 nan 0.000 0.475 149 V N 2.490 122.161 119.914 -0.404 0.000 3.181 149 V HA 0.656 4.777 4.120 0.001 0.000 0.314 149 V C 0.160 176.248 176.094 -0.009 0.000 1.173 149 V CA -1.015 61.173 62.300 -0.187 0.000 1.052 149 V CB 1.692 33.436 31.823 -0.131 0.000 1.123 149 V HN 0.670 nan 8.190 nan 0.000 0.454 150 C N 1.662 121.065 119.300 0.173 0.000 2.605 150 C HA 0.394 4.855 4.460 0.001 0.000 0.404 150 C C 2.264 177.318 174.990 0.106 0.000 1.284 150 C CA 0.456 59.606 59.018 0.221 0.000 2.199 150 C CB 0.623 28.454 27.740 0.151 0.000 2.647 150 C HN 1.143 nan 8.230 nan 0.000 0.604 151 S N 0.929 116.694 115.700 0.110 0.000 2.515 151 S HA -0.113 4.358 4.470 0.001 0.000 0.231 151 S C 1.554 176.179 174.600 0.042 0.000 0.987 151 S CA 1.025 59.262 58.200 0.062 0.000 0.936 151 S CB -0.433 62.805 63.200 0.064 0.000 0.766 151 S HN 0.946 nan 8.310 nan 0.000 0.528 152 S N 0.500 116.227 115.700 0.045 0.000 2.527 152 S HA 0.416 4.887 4.470 0.001 0.000 0.222 152 S C 1.711 176.325 174.600 0.023 0.000 0.985 152 S CA 0.648 58.867 58.200 0.030 0.000 0.921 152 S CB -0.499 62.719 63.200 0.030 0.000 0.772 152 S HN 1.301 nan 8.310 nan 0.000 0.529 153 G N 0.696 109.509 108.800 0.022 0.000 2.238 153 G HA2 -0.066 3.895 3.960 0.001 0.000 0.217 153 G HA3 -0.066 3.895 3.960 0.001 0.000 0.217 153 G C 0.286 175.189 174.900 0.004 0.000 0.996 153 G CA -0.124 44.981 45.100 0.008 0.000 0.632 153 G HN 1.254 nan 8.290 nan 0.000 0.503 154 A N 0.369 123.201 122.820 0.020 0.000 2.407 154 A HA 0.701 5.021 4.320 0.001 0.000 0.248 154 A C 1.758 179.357 177.584 0.025 0.000 1.082 154 A CA 0.631 52.682 52.037 0.023 0.000 0.785 154 A CB 0.830 19.851 19.000 0.034 0.000 1.020 154 A HN 0.987 nan 8.150 nan 0.000 0.489 155 V N 2.235 122.157 119.914 0.014 0.000 2.282 155 V HA 0.074 4.195 4.120 0.001 0.000 0.249 155 V C 1.609 177.740 176.094 0.061 0.000 1.057 155 V CA 2.103 64.406 62.300 0.005 0.000 1.032 155 V CB -1.975 29.848 31.823 -0.000 0.000 0.645 155 V HN 2.116 nan 8.190 nan 0.000 0.447 156 G N -0.377 108.484 108.800 0.101 0.000 2.707 156 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 156 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 156 G C -0.332 174.678 174.900 0.183 0.000 1.315 156 G CA -0.057 45.150 45.100 0.177 0.000 0.832 156 G HN 0.570 nan 8.290 nan 0.000 0.573 157 N N -0.941 117.878 118.700 0.199 0.000 2.381 157 N HA 0.368 5.108 4.740 0.001 0.000 0.241 157 N C -0.904 174.791 175.510 0.308 0.000 1.279 157 N CA 0.139 53.306 53.050 0.194 0.000 0.896 157 N CB 0.323 38.886 38.487 0.127 0.000 1.118 157 N HN 0.702 nan 8.380 nan 0.000 0.438 158 Y N 1.100 121.452 120.300 0.087 0.000 2.358 158 Y HA 0.127 4.677 4.550 0.001 0.000 0.324 158 Y C 0.727 176.664 175.900 0.063 0.000 1.123 158 Y CA -0.663 57.488 58.100 0.084 0.000 1.067 158 Y CB 1.242 39.755 38.460 0.088 0.000 1.230 158 Y HN 0.620 nan 8.280 nan 0.000 0.429 159 S N 2.688 118.178 115.700 -0.351 0.000 2.387 159 S HA -0.138 4.333 4.470 0.001 0.000 0.230 159 S C 1.649 176.077 174.600 -0.288 0.000 1.035 159 S CA 2.022 60.050 58.200 -0.287 0.000 1.014 159 S CB -0.491 62.531 63.200 -0.297 0.000 0.836 159 S HN 1.007 nan 8.310 nan 0.000 0.466 160 G N -0.397 108.079 108.800 -0.540 0.000 3.448 160 G HA2 0.491 4.451 3.960 0.001 0.000 0.261 160 G HA3 0.491 4.451 3.960 0.001 0.000 0.261 160 G C 0.542 175.526 174.900 0.139 0.000 1.173 160 G CA 0.135 45.137 45.100 -0.162 0.000 0.835 160 G HN 1.113 nan 8.290 nan 0.000 0.534 161 G N -0.678 108.231 108.800 0.182 0.000 2.895 161 G HA2 -0.057 3.904 3.960 0.001 0.000 0.686 161 G HA3 -0.057 3.904 3.960 0.001 0.000 0.686 161 G C 0.317 175.401 174.900 0.307 0.000 1.108 161 G CA -0.224 45.002 45.100 0.211 0.000 0.761 161 G HN 0.556 nan 8.290 nan 0.000 0.611 162 L N 2.440 123.782 121.223 0.198 0.000 2.042 162 L HA 0.134 4.475 4.340 0.001 0.000 0.210 162 L C 3.105 180.039 176.870 0.106 0.000 1.076 162 L CA 3.577 58.505 54.840 0.147 0.000 0.749 162 L CB -0.811 41.310 42.059 0.104 0.000 0.893 162 L HN 1.500 nan 8.230 nan 0.000 0.432 163 A N -1.363 121.525 122.820 0.114 0.000 1.908 163 A HA -0.187 4.134 4.320 0.001 0.000 0.218 163 A C 2.276 179.945 177.584 0.141 0.000 1.181 163 A CA 2.158 54.263 52.037 0.113 0.000 0.627 163 A CB -1.094 17.966 19.000 0.100 0.000 0.818 163 A HN 0.304 nan 8.150 nan 0.000 0.445 164 V N -0.001 120.000 119.914 0.145 0.000 2.358 164 V HA -0.251 3.870 4.120 0.001 0.000 0.246 164 V C 2.512 178.631 176.094 0.042 0.000 1.047 164 V CA 2.327 64.716 62.300 0.148 0.000 1.035 164 V CB -0.647 31.309 31.823 0.220 0.000 0.658 164 V HN 0.673 nan 8.190 nan 0.000 0.452 165 K N 0.109 120.388 120.400 -0.202 0.000 2.063 165 K HA -0.242 4.079 4.320 0.001 0.000 0.208 165 K C 2.118 178.642 176.600 -0.127 0.000 1.048 165 K CA 1.977 57.965 56.287 -0.499 0.000 0.928 165 K CB -0.125 32.003 32.500 -0.620 0.000 0.713 165 K HN 0.583 nan 8.250 nan 0.000 0.442 166 E N -0.793 119.400 120.200 -0.011 0.000 2.106 166 E HA -0.218 4.133 4.350 0.001 0.000 0.192 166 E C 1.657 178.312 176.600 0.091 0.000 0.984 166 E CA 1.175 57.597 56.400 0.037 0.000 0.806 166 E CB -0.177 29.556 29.700 0.055 0.000 0.750 166 E HN 0.455 nan 8.360 nan 0.000 0.458 167 W N 1.558 122.852 121.300 -0.011 0.000 2.354 167 W HA -0.165 4.496 4.660 0.001 0.000 0.315 167 W C 1.837 178.386 176.519 0.050 0.000 1.206 167 W CA 1.334 58.694 57.345 0.026 0.000 1.290 167 W CB -0.251 29.225 29.460 0.027 0.000 1.152 167 W HN -0.059 nan 8.180 nan 0.000 0.489 168 L N 0.169 121.629 121.223 0.396 0.000 2.013 168 L HA -0.302 4.039 4.340 0.001 0.000 0.212 168 L C 2.520 179.450 176.870 0.099 0.000 1.073 168 L CA 1.510 56.489 54.840 0.233 0.000 0.753 168 L CB -1.166 40.775 42.059 -0.198 0.000 0.890 168 L HN 0.107 nan 8.230 nan 0.000 0.432 169 L N -0.600 120.679 121.223 0.094 0.000 2.046 169 L HA -0.191 4.149 4.340 0.001 0.000 0.208 169 L C 2.887 179.812 176.870 0.091 0.000 1.077 169 L CA 1.175 56.099 54.840 0.140 0.000 0.747 169 L CB -0.745 41.327 42.059 0.023 0.000 0.896 169 L HN 0.252 nan 8.230 nan 0.000 0.432 170 A N -0.604 122.195 122.820 -0.035 0.000 1.933 170 A HA -0.300 4.021 4.320 0.001 0.000 0.218 170 A C 2.106 179.562 177.584 -0.214 0.000 1.175 170 A CA 1.887 53.855 52.037 -0.115 0.000 0.628 170 A CB -0.862 18.033 19.000 -0.176 0.000 0.814 170 A HN 0.520 nan 8.150 nan 0.000 0.444 171 H N 0.145 118.947 119.070 -0.447 0.000 2.422 171 H HA -0.040 4.516 4.556 0.001 0.000 0.298 171 H C 1.343 176.508 175.328 -0.271 0.000 1.098 171 H CA 1.880 57.629 56.048 -0.498 0.000 1.315 171 H CB -0.052 29.297 29.762 -0.689 0.000 1.382 171 H HN 0.597 nan 8.280 nan 0.000 0.523 172 E N -1.306 118.679 120.200 -0.359 0.000 2.437 172 E HA 0.178 4.529 4.350 0.001 0.000 0.189 172 E C 0.918 177.290 176.600 -0.381 0.000 1.054 172 E CA 0.309 56.366 56.400 -0.571 0.000 0.874 172 E CB 0.563 29.803 29.700 -0.768 0.000 1.011 172 E HN 0.699 nan 8.360 nan 0.000 0.474 173 G N 1.112 109.734 108.800 -0.296 0.000 2.238 173 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 173 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 173 G C 0.155 174.870 174.900 -0.309 0.000 0.996 173 G CA -0.470 44.457 45.100 -0.288 0.000 0.632 173 G HN 0.338 nan 8.290 nan 0.000 0.503 174 H N 0.894 119.904 119.070 -0.100 0.000 2.790 174 H HA 0.271 4.828 4.556 0.001 0.000 0.358 174 H C 0.900 176.188 175.328 -0.066 0.000 1.103 174 H CA 0.163 56.167 56.048 -0.073 0.000 1.426 174 H CB 0.479 30.200 29.762 -0.069 0.000 1.424 174 H HN 0.240 nan 8.280 nan 0.000 0.599 175 R N 2.979 123.520 120.500 0.068 0.000 4.154 175 R HA 0.220 4.560 4.340 0.001 0.000 0.186 175 R C -0.384 175.930 176.300 0.023 0.000 1.750 175 R CA -0.010 56.103 56.100 0.023 0.000 1.431 175 R CB -0.484 29.825 30.300 0.015 0.000 1.383 175 R HN 0.264 nan 8.270 nan 0.000 0.788 176 L N -0.517 120.716 121.223 0.016 0.000 2.401 176 L HA 0.501 4.842 4.340 0.001 0.000 0.266 176 L C 0.677 177.541 176.870 -0.011 0.000 0.991 176 L CA -1.165 53.681 54.840 0.008 0.000 0.818 176 L CB 2.103 44.169 42.059 0.013 0.000 1.321 176 L HN 0.278 nan 8.230 nan 0.000 0.413 177 G N 0.775 109.574 108.800 -0.002 0.000 2.467 177 G HA2 0.259 4.219 3.960 0.001 0.000 0.257 177 G HA3 0.259 4.219 3.960 0.001 0.000 0.257 177 G C -0.427 174.471 174.900 -0.004 0.000 1.227 177 G CA -0.510 44.586 45.100 -0.006 0.000 0.835 177 G HN 0.537 nan 8.290 nan 0.000 0.556 178 K N 3.241 123.622 120.400 -0.032 0.000 2.294 178 K HA 0.110 4.431 4.320 0.001 0.000 0.288 178 K C -1.372 175.320 176.600 0.152 0.000 1.072 178 K CA -0.772 55.505 56.287 -0.016 0.000 0.960 178 K CB 0.538 32.943 32.500 -0.159 0.000 1.043 178 K HN 0.459 nan 8.250 nan 0.000 0.455 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.198 63.100 0.163 0.000 0.800 179 P CB 0.000 31.782 31.700 0.137 0.000 0.726