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 2zho_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVTGVALDL DHAQIGLIGI PDQPGIAAKV FQALAERGIA VDMIIQGVXX DATA SEQUENCE XXXXXQQMAF TVKKDFAQEA LEALEPVLAE IGGEAILRPD IAKVSIVGVG DATA SEQUENCE LASTPEVPAK MFQAVASTGA NIEMIATSEV RISVIIPAEY AEAALRAVHQ DATA SEQUENCE AFEL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.585 176.600 -0.025 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.522 32.500 0.037 0.000 1.064 6 A N 0.802 123.590 122.820 -0.053 0.000 2.132 6 A HA 0.386 4.707 4.320 0.000 0.000 0.213 6 A C 0.859 178.361 177.584 -0.135 0.000 1.154 6 A CA 0.956 52.947 52.037 -0.076 0.000 0.753 6 A CB 0.176 19.137 19.000 -0.066 0.000 0.826 6 A HN 1.047 nan 8.150 nan 0.000 0.469 7 V N 2.143 121.919 119.914 -0.229 0.000 2.421 7 V HA 0.089 4.209 4.120 0.000 0.000 0.271 7 V C 1.712 177.694 176.094 -0.187 0.000 1.031 7 V CA 1.136 63.230 62.300 -0.345 0.000 1.032 7 V CB 0.458 31.783 31.823 -0.830 0.000 1.009 7 V HN 0.646 nan 8.190 nan 0.000 0.477 8 T N 1.294 115.768 114.554 -0.132 0.000 3.040 8 T HA 0.456 4.807 4.350 0.000 0.000 0.250 8 T C 0.632 175.303 174.700 -0.048 0.000 1.058 8 T CA 0.436 62.495 62.100 -0.069 0.000 0.988 8 T CB 0.403 69.240 68.868 -0.051 0.000 0.993 8 T HN 0.987 nan 8.240 nan 0.000 0.519 9 G N -0.015 108.746 108.800 -0.065 0.000 2.466 9 G HA2 0.505 4.466 3.960 0.000 0.000 0.291 9 G HA3 0.505 4.466 3.960 0.000 0.000 0.291 9 G C -1.994 172.885 174.900 -0.035 0.000 1.460 9 G CA -0.493 44.587 45.100 -0.034 0.000 0.791 9 G HN 0.275 nan 8.290 nan 0.000 0.505 10 V N -0.424 119.481 119.914 -0.015 0.000 2.960 10 V HA 0.947 5.067 4.120 0.000 0.000 0.315 10 V C 0.328 176.415 176.094 -0.012 0.000 1.087 10 V CA -0.231 62.070 62.300 0.002 0.000 0.982 10 V CB 1.611 33.464 31.823 0.051 0.000 1.039 10 V HN 1.793 nan 8.190 nan 0.000 0.437 11 A N 2.770 125.595 122.820 0.007 0.000 2.515 11 A HA 0.932 5.253 4.320 0.000 0.000 0.298 11 A C -1.745 175.854 177.584 0.026 0.000 1.059 11 A CA -0.489 51.553 52.037 0.009 0.000 0.698 11 A CB 1.815 20.821 19.000 0.010 0.000 1.289 11 A HN 0.893 nan 8.150 nan 0.000 0.404 12 L N 1.226 122.463 121.223 0.023 0.000 2.401 12 L HA 0.813 5.154 4.340 0.000 0.000 0.266 12 L C -1.498 175.395 176.870 0.039 0.000 0.991 12 L CA -0.152 54.709 54.840 0.035 0.000 0.818 12 L CB 2.128 44.205 42.059 0.030 0.000 1.321 12 L HN 0.745 nan 8.230 nan 0.000 0.413 13 D N 3.975 124.409 120.400 0.057 0.000 2.879 13 D HA 0.423 5.063 4.640 0.000 0.000 0.236 13 D C -0.809 175.533 176.300 0.069 0.000 1.171 13 D CA -0.160 53.883 54.000 0.071 0.000 0.868 13 D CB 1.928 42.806 40.800 0.131 0.000 1.598 13 D HN 0.659 nan 8.370 nan 0.000 0.497 14 L N 2.810 124.054 121.223 0.034 0.000 3.358 14 L HA 0.221 4.562 4.340 0.000 0.000 0.301 14 L C 0.188 177.046 176.870 -0.019 0.000 1.276 14 L CA -0.168 54.686 54.840 0.023 0.000 1.028 14 L CB 0.683 42.752 42.059 0.016 0.000 1.421 14 L HN 0.282 nan 8.230 nan 0.000 0.604 15 D N -1.636 118.714 120.400 -0.084 0.000 2.891 15 D HA 0.138 4.779 4.640 0.000 0.000 0.312 15 D C -0.084 175.962 176.300 -0.422 0.000 1.354 15 D CA -0.217 53.663 54.000 -0.200 0.000 0.838 15 D CB -0.017 40.662 40.800 -0.201 0.000 1.117 15 D HN 0.233 nan 8.370 nan 0.000 0.473 16 H N -0.216 118.843 119.070 -0.018 0.000 2.679 16 H HA 0.785 5.341 4.556 0.001 0.000 0.367 16 H C -0.636 174.684 175.328 -0.013 0.000 1.162 16 H CA -0.916 55.120 56.048 -0.019 0.000 1.181 16 H CB 2.250 32.004 29.762 -0.013 0.000 1.693 16 H HN 0.234 nan 8.280 nan 0.000 0.538 17 A N 1.819 124.708 122.820 0.116 0.000 2.371 17 A HA 0.333 4.653 4.320 0.000 0.000 0.311 17 A C -0.853 176.736 177.584 0.009 0.000 1.068 17 A CA -0.791 51.273 52.037 0.044 0.000 0.744 17 A CB 1.493 20.506 19.000 0.021 0.000 1.239 17 A HN 0.688 nan 8.150 nan 0.000 0.435 18 Q N 1.992 121.771 119.800 -0.036 0.000 2.286 18 Q HA 0.492 4.832 4.340 0.000 0.000 0.257 18 Q C -1.219 174.657 176.000 -0.207 0.000 0.941 18 Q CA -0.002 55.734 55.803 -0.113 0.000 0.912 18 Q CB 0.537 29.221 28.738 -0.089 0.000 1.192 18 Q HN 0.679 nan 8.270 nan 0.000 0.410 19 I N 2.866 123.180 120.570 -0.425 0.000 2.354 19 I HA 0.348 4.518 4.170 0.000 0.000 0.292 19 I C 0.367 176.156 176.117 -0.547 0.000 0.989 19 I CA -0.570 60.396 61.300 -0.557 0.000 1.188 19 I CB 1.797 39.281 38.000 -0.859 0.000 1.342 19 I HN 0.668 nan 8.210 nan 0.000 0.457 20 G N 6.946 115.569 108.800 -0.294 0.000 2.335 20 G HA2 0.576 4.536 3.960 0.000 0.000 0.316 20 G HA3 0.576 4.536 3.960 0.000 0.000 0.316 20 G C -0.995 173.833 174.900 -0.119 0.000 1.129 20 G CA -0.371 44.621 45.100 -0.181 0.000 0.899 20 G HN 0.260 nan 8.290 nan 0.000 0.448 21 L N 3.288 124.481 121.223 -0.049 0.000 2.277 21 L HA 0.535 4.876 4.340 0.000 0.000 0.284 21 L C -0.244 176.639 176.870 0.021 0.000 1.028 21 L CA -1.080 53.771 54.840 0.018 0.000 0.835 21 L CB 0.974 43.094 42.059 0.102 0.000 1.215 21 L HN 0.530 nan 8.230 nan 0.000 0.425 22 I N 1.979 122.554 120.570 0.008 0.000 2.545 22 I HA 0.796 4.966 4.170 0.000 0.000 0.292 22 I C 0.664 176.787 176.117 0.010 0.000 1.040 22 I CA -0.021 61.283 61.300 0.007 0.000 1.068 22 I CB 2.064 40.060 38.000 -0.005 0.000 1.251 22 I HN 0.621 nan 8.210 nan 0.000 0.424 23 G N 6.484 115.291 108.800 0.012 0.000 2.212 23 G HA2 -0.160 3.800 3.960 0.000 0.000 0.255 23 G HA3 -0.160 3.800 3.960 0.000 0.000 0.255 23 G C -0.263 174.646 174.900 0.016 0.000 1.062 23 G CA 0.369 45.476 45.100 0.011 0.000 0.815 23 G HN 1.230 nan 8.290 nan 0.000 0.497 24 I N -2.839 117.744 120.570 0.022 0.000 2.750 24 I HA 0.821 4.991 4.170 0.000 0.000 0.308 24 I C -2.316 173.816 176.117 0.025 0.000 1.016 24 I CA -3.438 57.878 61.300 0.026 0.000 1.098 24 I CB 1.778 39.800 38.000 0.037 0.000 1.279 24 I HN -0.121 nan 8.210 nan 0.000 0.454 25 P HA 0.071 nan 4.420 nan 0.000 0.268 25 P C -0.372 176.941 177.300 0.021 0.000 1.205 25 P CA 0.063 63.175 63.100 0.020 0.000 0.771 25 P CB 0.450 32.161 31.700 0.018 0.000 0.858 26 D N 1.349 121.759 120.400 0.017 0.000 2.348 26 D HA -0.065 4.575 4.640 0.000 0.000 0.248 26 D C 0.284 176.593 176.300 0.016 0.000 1.142 26 D CA 0.529 54.539 54.000 0.017 0.000 0.904 26 D CB -0.106 40.702 40.800 0.013 0.000 0.901 26 D HN 0.200 nan 8.370 nan 0.000 0.523 27 Q N 0.518 120.328 119.800 0.017 0.000 2.471 27 Q HA 0.299 4.639 4.340 0.000 0.000 0.223 27 Q C -2.012 173.997 176.000 0.015 0.000 1.045 27 Q CA -1.458 54.354 55.803 0.015 0.000 0.956 27 Q CB -0.270 28.477 28.738 0.014 0.000 1.249 27 Q HN 0.157 nan 8.270 nan 0.000 0.549 28 P HA 0.305 nan 4.420 nan 0.000 0.278 28 P C 0.102 177.410 177.300 0.013 0.000 1.238 28 P CA 0.068 63.174 63.100 0.010 0.000 0.794 28 P CB 0.723 32.426 31.700 0.005 0.000 0.955 29 G N 1.316 110.125 108.800 0.014 0.000 2.157 29 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 29 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 29 G C 0.495 175.413 174.900 0.028 0.000 0.982 29 G CA 0.366 45.476 45.100 0.017 0.000 0.650 29 G HN 0.507 nan 8.290 nan 0.000 0.527 30 I N -1.139 119.452 120.570 0.035 0.000 2.385 30 I HA 0.603 4.773 4.170 0.000 0.000 0.244 30 I C 2.786 178.947 176.117 0.073 0.000 1.089 30 I CA 1.666 62.995 61.300 0.048 0.000 1.410 30 I CB -1.386 36.642 38.000 0.045 0.000 1.117 30 I HN 0.284 nan 8.210 nan 0.000 0.429 31 A N 1.266 124.139 122.820 0.088 0.000 1.978 31 A HA -0.023 4.297 4.320 0.000 0.000 0.220 31 A C 2.506 180.199 177.584 0.180 0.000 1.170 31 A CA 2.168 54.299 52.037 0.157 0.000 0.636 31 A CB -1.248 17.825 19.000 0.121 0.000 0.810 31 A HN 0.576 nan 8.150 nan 0.000 0.448 32 A N -0.392 122.478 122.820 0.083 0.000 1.933 32 A HA -0.162 4.158 4.320 0.000 0.000 0.218 32 A C 2.121 179.754 177.584 0.082 0.000 1.175 32 A CA 1.861 53.936 52.037 0.063 0.000 0.628 32 A CB -0.361 18.653 19.000 0.024 0.000 0.814 32 A HN 0.541 nan 8.150 nan 0.000 0.444 33 K N -0.635 119.805 120.400 0.067 0.000 2.167 33 K HA 0.033 4.353 4.320 0.000 0.000 0.203 33 K C 1.797 178.422 176.600 0.041 0.000 1.052 33 K CA 1.016 57.332 56.287 0.049 0.000 0.956 33 K CB -0.112 32.410 32.500 0.036 0.000 0.735 33 K HN 0.309 nan 8.250 nan 0.000 0.451 34 V N 0.442 120.382 119.914 0.044 0.000 2.307 34 V HA -0.193 3.927 4.120 0.000 0.000 0.245 34 V C 1.751 177.754 176.094 -0.153 0.000 1.045 34 V CA 1.641 63.910 62.300 -0.051 0.000 1.024 34 V CB -0.414 31.351 31.823 -0.095 0.000 0.651 34 V HN 0.179 nan 8.190 nan 0.000 0.449 35 F N -0.238 119.638 119.950 -0.124 0.000 2.456 35 F HA -0.066 4.461 4.527 0.000 0.000 0.298 35 F C 2.456 178.212 175.800 -0.073 0.000 1.104 35 F CA 1.168 59.090 58.000 -0.131 0.000 1.435 35 F CB -0.147 38.780 39.000 -0.121 0.000 1.078 35 F HN 0.134 nan 8.300 nan 0.000 0.546 36 Q N 0.595 120.456 119.800 0.101 0.000 2.083 36 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 36 Q C 2.300 178.312 176.000 0.021 0.000 0.969 36 Q CA 1.617 57.454 55.803 0.056 0.000 0.838 36 Q CB -0.521 28.243 28.738 0.043 0.000 0.900 36 Q HN 0.283 nan 8.270 nan 0.000 0.436 37 A N 0.268 123.088 122.820 -0.000 0.000 1.892 37 A HA -0.188 4.133 4.320 0.000 0.000 0.218 37 A C 2.069 179.639 177.584 -0.023 0.000 1.188 37 A CA 1.651 53.681 52.037 -0.012 0.000 0.631 37 A CB -0.900 18.090 19.000 -0.016 0.000 0.822 37 A HN 0.449 nan 8.150 nan 0.000 0.447 38 L N -1.094 120.089 121.223 -0.066 0.000 2.291 38 L HA -0.111 4.229 4.340 0.000 0.000 0.214 38 L C 2.970 179.839 176.870 -0.002 0.000 1.120 38 L CA 0.687 55.486 54.840 -0.067 0.000 0.799 38 L CB -0.387 41.541 42.059 -0.220 0.000 0.925 38 L HN 0.457 nan 8.230 nan 0.000 0.446 39 A N -0.097 122.735 122.820 0.020 0.000 1.897 39 A HA -0.164 4.157 4.320 0.000 0.000 0.215 39 A C 2.004 179.605 177.584 0.027 0.000 1.181 39 A CA 1.114 53.177 52.037 0.042 0.000 0.620 39 A CB -0.297 18.735 19.000 0.054 0.000 0.821 39 A HN 0.402 nan 8.150 nan 0.000 0.443 40 E N -0.831 119.378 120.200 0.016 0.000 2.526 40 E HA -0.021 4.330 4.350 0.000 0.000 0.198 40 E C 1.064 177.662 176.600 -0.002 0.000 1.091 40 E CA 0.082 56.486 56.400 0.007 0.000 0.880 40 E CB 0.118 29.821 29.700 0.005 0.000 0.873 40 E HN 0.303 nan 8.360 nan 0.000 0.527 41 R N -0.956 119.544 120.500 -0.001 0.000 2.521 41 R HA 0.115 4.455 4.340 0.000 0.000 0.289 41 R C 0.568 176.856 176.300 -0.021 0.000 0.936 41 R CA 0.554 56.641 56.100 -0.021 0.000 1.089 41 R CB 1.280 31.566 30.300 -0.025 0.000 1.348 41 R HN 0.170 nan 8.270 nan 0.000 0.536 42 G N 2.431 111.246 108.800 0.024 0.000 2.326 42 G HA2 -0.241 3.719 3.960 0.000 0.000 0.286 42 G HA3 -0.241 3.719 3.960 0.000 0.000 0.286 42 G C -0.148 174.850 174.900 0.165 0.000 1.096 42 G CA -0.014 45.127 45.100 0.068 0.000 1.003 42 G HN 0.228 nan 8.290 nan 0.000 0.503 43 I N 0.785 121.455 120.570 0.168 0.000 2.410 43 I HA 0.596 4.766 4.170 0.000 0.000 0.286 43 I C 0.685 176.902 176.117 0.166 0.000 1.009 43 I CA -0.733 60.734 61.300 0.278 0.000 1.111 43 I CB 1.760 39.911 38.000 0.252 0.000 1.262 43 I HN 0.394 nan 8.210 nan 0.000 0.443 44 A N 6.369 129.285 122.820 0.160 0.000 2.340 44 A HA 0.676 4.996 4.320 0.000 0.000 0.268 44 A C -0.243 177.395 177.584 0.090 0.000 1.100 44 A CA -0.330 51.769 52.037 0.104 0.000 0.803 44 A CB 0.766 19.811 19.000 0.075 0.000 1.043 44 A HN 0.465 nan 8.150 nan 0.000 0.488 45 V N 2.055 122.030 119.914 0.101 0.000 2.532 45 V HA 0.192 4.313 4.120 0.000 0.000 0.295 45 V C 0.816 176.969 176.094 0.099 0.000 1.041 45 V CA 0.048 62.413 62.300 0.108 0.000 0.926 45 V CB 1.575 33.453 31.823 0.092 0.000 0.992 45 V HN 1.135 nan 8.190 nan 0.000 0.457 46 D N 2.970 123.403 120.400 0.054 0.000 2.320 46 D HA 0.158 4.798 4.640 0.000 0.000 0.228 46 D C 0.456 176.746 176.300 -0.017 0.000 0.978 46 D CA 1.144 55.122 54.000 -0.037 0.000 0.905 46 D CB 0.361 40.997 40.800 -0.275 0.000 1.051 46 D HN 0.461 nan 8.370 nan 0.000 0.471 47 M N 0.474 120.070 119.600 -0.007 0.000 2.530 47 M HA 0.395 4.875 4.480 0.000 0.000 0.307 47 M C -1.238 175.124 176.300 0.104 0.000 1.161 47 M CA -0.861 54.454 55.300 0.025 0.000 0.903 47 M CB 3.328 35.913 32.600 -0.025 0.000 1.711 47 M HN -0.066 nan 8.290 nan 0.000 0.451 48 I N 3.963 124.600 120.570 0.112 0.000 2.827 48 I HA 0.662 4.833 4.170 0.000 0.000 0.298 48 I C -1.738 174.447 176.117 0.114 0.000 1.235 48 I CA -0.800 60.602 61.300 0.170 0.000 1.021 48 I CB 2.309 40.456 38.000 0.245 0.000 1.259 48 I HN 0.846 nan 8.210 nan 0.000 0.427 49 I N 4.235 124.878 120.570 0.121 0.000 3.102 49 I HA 0.651 4.821 4.170 0.000 0.000 0.310 49 I C -1.619 174.550 176.117 0.087 0.000 1.246 49 I CA -0.606 60.739 61.300 0.076 0.000 0.979 49 I CB 2.435 40.458 38.000 0.038 0.000 1.267 49 I HN 0.669 nan 8.210 nan 0.000 0.451 50 Q N 1.974 121.809 119.800 0.058 0.000 2.648 50 Q HA 0.468 4.809 4.340 0.000 0.000 0.300 50 Q C 0.328 176.346 176.000 0.031 0.000 0.954 50 Q CA -0.555 55.281 55.803 0.054 0.000 0.757 50 Q CB 1.458 30.236 28.738 0.066 0.000 1.482 50 Q HN 0.905 nan 8.270 nan 0.000 0.437 51 G N 0.805 109.621 108.800 0.028 0.000 3.248 51 G HA2 -0.104 3.856 3.960 0.000 0.000 0.228 51 G HA3 -0.104 3.856 3.960 0.000 0.000 0.228 51 G C 0.333 175.239 174.900 0.010 0.000 1.100 51 G CA 2.021 47.131 45.100 0.017 0.000 0.750 51 G HN 0.825 nan 8.290 nan 0.000 1.046 61 Q N 3.147 122.962 119.800 0.025 0.000 2.348 61 Q HA 0.782 5.122 4.340 0.000 0.000 0.271 61 Q C -1.229 174.798 176.000 0.045 0.000 1.067 61 Q CA -0.837 54.982 55.803 0.027 0.000 0.839 61 Q CB 2.899 31.645 28.738 0.013 0.000 1.354 61 Q HN 0.674 nan 8.270 nan 0.000 0.447 62 M N 0.704 120.339 119.600 0.059 0.000 2.593 62 M HA 0.805 5.285 4.480 0.000 0.000 0.290 62 M C -1.997 174.357 176.300 0.090 0.000 1.244 62 M CA -0.648 54.714 55.300 0.102 0.000 0.857 62 M CB 2.858 35.552 32.600 0.156 0.000 1.738 62 M HN 0.959 nan 8.290 nan 0.000 0.461 63 A N 2.473 125.372 122.820 0.131 0.000 2.547 63 A HA 0.869 5.189 4.320 0.000 0.000 0.297 63 A C -1.901 175.784 177.584 0.170 0.000 1.056 63 A CA -0.519 51.539 52.037 0.035 0.000 0.688 63 A CB 1.176 20.160 19.000 -0.026 0.000 1.282 63 A HN 0.891 nan 8.150 nan 0.000 0.400 64 F N -0.913 119.027 119.950 -0.016 0.000 2.693 64 F HA 0.835 5.362 4.527 0.000 0.000 0.309 64 F C -0.241 175.545 175.800 -0.024 0.000 1.129 64 F CA -0.396 57.592 58.000 -0.020 0.000 0.948 64 F CB 1.425 40.398 39.000 -0.045 0.000 1.315 64 F HN 0.670 nan 8.300 nan 0.000 0.447 65 T N 0.449 115.108 114.554 0.174 0.000 2.856 65 T HA 0.798 5.148 4.350 0.000 0.000 0.283 65 T C -0.592 174.220 174.700 0.187 0.000 1.008 65 T CA -0.320 61.835 62.100 0.091 0.000 0.997 65 T CB 1.423 70.281 68.868 -0.016 0.000 0.992 65 T HN 1.589 nan 8.240 nan 0.000 0.454 66 V N -0.623 119.415 119.914 0.206 0.000 3.156 66 V HA 0.718 4.838 4.120 0.000 0.000 0.311 66 V C -0.609 175.593 176.094 0.180 0.000 1.208 66 V CA -1.584 60.839 62.300 0.205 0.000 1.063 66 V CB 1.520 33.467 31.823 0.207 0.000 1.098 66 V HN 0.894 nan 8.190 nan 0.000 0.452 67 K N 0.803 121.170 120.400 -0.055 0.000 2.326 67 K HA 0.262 4.582 4.320 0.000 0.000 0.275 67 K C 0.810 177.373 176.600 -0.062 0.000 1.018 67 K CA -0.183 55.956 56.287 -0.247 0.000 0.962 67 K CB 1.041 33.169 32.500 -0.620 0.000 0.953 67 K HN 0.642 nan 8.250 nan 0.000 0.475 68 K N 1.554 121.908 120.400 -0.075 0.000 2.211 68 K HA -0.196 4.124 4.320 0.000 0.000 0.204 68 K C 0.813 177.454 176.600 0.070 0.000 1.047 68 K CA 1.913 58.201 56.287 0.003 0.000 0.935 68 K CB 0.078 32.564 32.500 -0.023 0.000 0.728 68 K HN 0.494 nan 8.250 nan 0.000 0.452 69 D N -0.119 120.353 120.400 0.121 0.000 2.149 69 D HA -0.105 4.536 4.640 0.000 0.000 0.201 69 D C 1.208 177.725 176.300 0.362 0.000 0.972 69 D CA 1.048 55.193 54.000 0.240 0.000 0.835 69 D CB -0.179 40.819 40.800 0.330 0.000 0.966 69 D HN 0.213 nan 8.370 nan 0.000 0.476 70 F N 0.589 120.542 119.950 0.005 0.000 2.797 70 F HA 0.268 4.795 4.527 0.000 0.000 0.302 70 F C 2.293 178.107 175.800 0.023 0.000 1.130 70 F CA -0.443 57.567 58.000 0.017 0.000 1.387 70 F CB 0.105 39.122 39.000 0.029 0.000 1.107 70 F HN -0.056 nan 8.300 nan 0.000 0.577 71 A N 0.596 123.535 122.820 0.198 0.000 1.865 71 A HA -0.316 4.004 4.320 0.000 0.000 0.217 71 A C 2.095 179.723 177.584 0.073 0.000 1.191 71 A CA 2.146 54.249 52.037 0.110 0.000 0.623 71 A CB -0.775 18.264 19.000 0.065 0.000 0.826 71 A HN 0.355 nan 8.150 nan 0.000 0.444 72 Q N -0.138 119.695 119.800 0.055 0.000 2.084 72 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 72 Q C 1.939 177.953 176.000 0.024 0.000 0.978 72 Q CA 2.299 58.119 55.803 0.029 0.000 0.844 72 Q CB -0.425 28.323 28.738 0.017 0.000 0.898 72 Q HN 0.747 nan 8.270 nan 0.000 0.426 73 E N -1.020 119.192 120.200 0.021 0.000 2.160 73 E HA -0.210 4.140 4.350 0.000 0.000 0.195 73 E C 1.631 178.247 176.600 0.027 0.000 0.991 73 E CA 1.052 57.451 56.400 -0.002 0.000 0.810 73 E CB -0.214 29.450 29.700 -0.059 0.000 0.742 73 E HN 0.494 nan 8.360 nan 0.000 0.466 74 A N 0.666 123.527 122.820 0.069 0.000 1.929 74 A HA -0.092 4.228 4.320 0.000 0.000 0.216 74 A C 2.131 179.762 177.584 0.077 0.000 1.176 74 A CA 0.651 52.746 52.037 0.098 0.000 0.628 74 A CB -0.477 18.622 19.000 0.164 0.000 0.816 74 A HN 0.287 nan 8.150 nan 0.000 0.444 75 L N -0.427 120.826 121.223 0.050 0.000 1.989 75 L HA -0.249 4.092 4.340 0.000 0.000 0.211 75 L C 2.686 179.571 176.870 0.025 0.000 1.071 75 L CA 1.954 56.811 54.840 0.029 0.000 0.749 75 L CB -0.555 41.511 42.059 0.011 0.000 0.890 75 L HN 0.511 nan 8.230 nan 0.000 0.431 76 E N -0.177 120.033 120.200 0.018 0.000 2.085 76 E HA -0.255 4.095 4.350 0.000 0.000 0.194 76 E C 2.220 178.828 176.600 0.013 0.000 0.994 76 E CA 1.204 57.610 56.400 0.010 0.000 0.801 76 E CB -0.254 29.447 29.700 0.002 0.000 0.743 76 E HN 0.535 nan 8.360 nan 0.000 0.453 77 A N 1.362 124.192 122.820 0.018 0.000 1.908 77 A HA -0.169 4.151 4.320 0.000 0.000 0.218 77 A C 2.183 179.780 177.584 0.021 0.000 1.181 77 A CA 1.179 53.226 52.037 0.016 0.000 0.627 77 A CB -0.623 18.387 19.000 0.017 0.000 0.818 77 A HN 0.159 nan 8.150 nan 0.000 0.445 78 L N -0.634 120.612 121.223 0.038 0.000 2.376 78 L HA -0.112 4.228 4.340 0.000 0.000 0.219 78 L C 2.497 179.386 176.870 0.031 0.000 1.133 78 L CA 0.985 55.852 54.840 0.045 0.000 0.816 78 L CB -0.416 41.693 42.059 0.082 0.000 0.933 78 L HN 0.622 nan 8.230 nan 0.000 0.449 79 E N 1.423 121.636 120.200 0.022 0.000 2.021 79 E HA -0.244 4.106 4.350 0.000 0.000 0.200 79 E C -0.530 176.078 176.600 0.014 0.000 1.015 79 E CA 1.629 58.039 56.400 0.015 0.000 0.824 79 E CB -0.841 28.865 29.700 0.010 0.000 0.762 79 E HN 0.241 nan 8.360 nan 0.000 0.454 80 P HA -0.169 nan 4.420 nan 0.000 0.218 80 P C 1.380 178.688 177.300 0.014 0.000 1.147 80 P CA 1.194 64.301 63.100 0.011 0.000 0.827 80 P CB 0.047 31.752 31.700 0.009 0.000 0.778 81 V N -1.382 118.542 119.914 0.018 0.000 2.725 81 V HA -0.069 4.051 4.120 0.000 0.000 0.247 81 V C 2.211 178.319 176.094 0.024 0.000 1.058 81 V CA 0.957 63.270 62.300 0.021 0.000 1.080 81 V CB -0.757 31.081 31.823 0.025 0.000 0.713 81 V HN 0.064 nan 8.190 nan 0.000 0.465 82 L N 0.530 121.768 121.223 0.024 0.000 2.201 82 L HA 0.087 4.427 4.340 0.000 0.000 0.212 82 L C 2.013 178.892 176.870 0.016 0.000 1.105 82 L CA 1.788 56.641 54.840 0.021 0.000 0.775 82 L CB -1.225 40.846 42.059 0.019 0.000 0.913 82 L HN 0.393 nan 8.230 nan 0.000 0.440 83 A N -0.972 121.856 122.820 0.014 0.000 3.019 83 A HA 0.158 4.478 4.320 0.000 0.000 0.262 83 A C 1.392 178.982 177.584 0.011 0.000 1.509 83 A CA 0.204 52.247 52.037 0.011 0.000 1.159 83 A CB -0.294 18.711 19.000 0.009 0.000 1.042 83 A HN 0.469 nan 8.150 nan 0.000 0.641 84 E N -1.267 118.940 120.200 0.013 0.000 2.314 84 E HA 0.029 4.379 4.350 0.000 0.000 0.216 84 E C 1.072 177.680 176.600 0.014 0.000 1.048 84 E CA 0.815 57.222 56.400 0.013 0.000 1.575 84 E CB 0.164 29.872 29.700 0.014 0.000 3.354 84 E HN 0.646 nan 8.360 nan 0.000 1.075 85 I N -2.233 118.347 120.570 0.017 0.000 4.187 85 I HA 0.535 4.705 4.170 0.000 0.000 0.326 85 I C 1.018 177.145 176.117 0.017 0.000 1.302 85 I CA 0.329 61.640 61.300 0.018 0.000 1.196 85 I CB 1.318 39.332 38.000 0.024 0.000 1.095 85 I HN 0.182 nan 8.210 nan 0.000 0.411 86 G N 1.259 110.069 108.800 0.016 0.000 2.587 86 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 86 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 86 G C 0.202 175.112 174.900 0.016 0.000 1.327 86 G CA -0.235 44.874 45.100 0.014 0.000 0.898 86 G HN 1.606 nan 8.290 nan 0.000 0.551 87 G N -1.198 107.609 108.800 0.013 0.000 2.796 87 G HA2 0.475 4.435 3.960 0.000 0.000 0.571 87 G HA3 0.475 4.435 3.960 0.000 0.000 0.571 87 G C -0.216 174.689 174.900 0.009 0.000 1.370 87 G CA 0.950 46.058 45.100 0.012 0.000 0.856 87 G HN 2.482 nan 8.290 nan 0.000 0.538 88 E N -0.650 119.553 120.200 0.005 0.000 2.238 88 E HA 0.750 5.100 4.350 0.000 0.000 0.267 88 E C 0.067 176.663 176.600 -0.006 0.000 0.887 88 E CA -0.537 55.863 56.400 -0.000 0.000 0.769 88 E CB 1.848 31.545 29.700 -0.004 0.000 1.187 88 E HN 1.698 nan 8.360 nan 0.000 0.416 89 A N 3.181 125.996 122.820 -0.009 0.000 2.363 89 A HA 0.557 4.877 4.320 0.000 0.000 0.270 89 A C -0.593 176.968 177.584 -0.039 0.000 1.121 89 A CA -0.590 51.432 52.037 -0.025 0.000 0.800 89 A CB 0.242 19.233 19.000 -0.014 0.000 1.052 89 A HN 0.668 nan 8.150 nan 0.000 0.493 90 I N 2.634 123.164 120.570 -0.066 0.000 2.534 90 I HA 0.479 4.649 4.170 0.000 0.000 0.286 90 I C -1.509 174.552 176.117 -0.092 0.000 1.094 90 I CA -0.639 60.622 61.300 -0.064 0.000 1.055 90 I CB 1.710 39.681 38.000 -0.049 0.000 1.225 90 I HN 0.535 nan 8.210 nan 0.000 0.435 91 L N 8.511 129.690 121.223 -0.073 0.000 2.257 91 L HA 0.668 5.009 4.340 0.000 0.000 0.290 91 L C -0.560 176.278 176.870 -0.053 0.000 1.044 91 L CA -0.043 54.751 54.840 -0.077 0.000 0.810 91 L CB 0.301 42.328 42.059 -0.054 0.000 1.193 91 L HN 0.707 nan 8.230 nan 0.000 0.425 92 R N 5.436 125.902 120.500 -0.056 0.000 2.371 92 R HA 0.455 4.795 4.340 0.000 0.000 0.312 92 R C -2.650 173.637 176.300 -0.022 0.000 0.980 92 R CA -1.589 54.492 56.100 -0.032 0.000 0.867 92 R CB 1.319 31.602 30.300 -0.030 0.000 1.163 92 R HN 0.431 nan 8.270 nan 0.000 0.492 93 P HA -0.021 nan 4.420 nan 0.000 0.240 93 P C 0.026 177.335 177.300 0.014 0.000 1.190 93 P CA 0.407 63.510 63.100 0.005 0.000 0.781 93 P CB 0.183 31.886 31.700 0.005 0.000 0.931 94 D N 1.159 121.567 120.400 0.014 0.000 2.982 94 D HA 0.113 4.753 4.640 0.000 0.000 0.238 94 D C 0.021 176.342 176.300 0.035 0.000 1.168 94 D CA -0.231 53.783 54.000 0.024 0.000 0.947 94 D CB -1.281 39.534 40.800 0.025 0.000 1.147 94 D HN 0.148 nan 8.370 nan 0.000 0.450 95 I N -1.911 118.681 120.570 0.036 0.000 2.569 95 I HA 0.769 4.939 4.170 0.000 0.000 0.296 95 I C -0.600 175.551 176.117 0.057 0.000 1.028 95 I CA -1.471 59.855 61.300 0.043 0.000 1.082 95 I CB 2.059 40.077 38.000 0.030 0.000 1.264 95 I HN -0.051 nan 8.210 nan 0.000 0.429 96 A N 4.738 127.595 122.820 0.062 0.000 2.330 96 A HA 0.647 4.967 4.320 0.000 0.000 0.327 96 A C -0.380 177.243 177.584 0.064 0.000 1.155 96 A CA -0.804 51.274 52.037 0.069 0.000 0.803 96 A CB 0.941 19.988 19.000 0.077 0.000 1.208 96 A HN 0.784 nan 8.150 nan 0.000 0.477 97 K N 3.162 123.606 120.400 0.074 0.000 2.300 97 K HA 0.474 4.795 4.320 0.000 0.000 0.264 97 K C -1.353 175.285 176.600 0.063 0.000 1.083 97 K CA -0.210 56.114 56.287 0.061 0.000 0.958 97 K CB 0.548 33.088 32.500 0.068 0.000 1.318 97 K HN 0.449 nan 8.250 nan 0.000 0.448 98 V N 3.895 123.848 119.914 0.066 0.000 2.383 98 V HA 0.238 4.358 4.120 0.000 0.000 0.275 98 V C -0.395 175.745 176.094 0.077 0.000 1.036 98 V CA -0.378 61.966 62.300 0.074 0.000 0.889 98 V CB 1.249 33.125 31.823 0.089 0.000 0.985 98 V HN 0.820 nan 8.190 nan 0.000 0.459 99 S N 5.749 121.486 115.700 0.062 0.000 2.599 99 S HA 0.847 5.317 4.470 0.000 0.000 0.294 99 S C -0.502 174.117 174.600 0.032 0.000 1.094 99 S CA -0.834 57.395 58.200 0.050 0.000 0.931 99 S CB 2.292 65.512 63.200 0.032 0.000 1.093 99 S HN 0.678 nan 8.310 nan 0.000 0.488 100 I N -0.902 119.672 120.570 0.007 0.000 2.910 100 I HA 0.940 5.110 4.170 0.000 0.000 0.310 100 I C -0.782 175.298 176.117 -0.062 0.000 1.043 100 I CA -1.431 59.841 61.300 -0.045 0.000 1.053 100 I CB 1.871 39.802 38.000 -0.115 0.000 1.242 100 I HN 0.589 nan 8.210 nan 0.000 0.452 101 V N 0.274 120.135 119.914 -0.089 0.000 3.007 101 V HA 1.085 5.206 4.120 0.000 0.000 0.311 101 V C -0.140 175.893 176.094 -0.101 0.000 1.120 101 V CA 0.303 62.557 62.300 -0.075 0.000 0.980 101 V CB 0.809 32.604 31.823 -0.046 0.000 1.033 101 V HN 1.500 nan 8.190 nan 0.000 0.429 102 G N 1.169 109.921 108.800 -0.080 0.000 2.398 102 G HA2 0.581 4.541 3.960 0.000 0.000 0.251 102 G HA3 0.581 4.541 3.960 0.000 0.000 0.251 102 G C -1.133 173.730 174.900 -0.061 0.000 1.277 102 G CA 0.236 45.286 45.100 -0.082 0.000 0.927 102 G HN 2.096 nan 8.290 nan 0.000 0.477 103 V N -2.762 117.116 119.914 -0.059 0.000 2.638 103 V HA 0.811 4.931 4.120 0.000 0.000 0.306 103 V C 1.013 177.083 176.094 -0.040 0.000 1.052 103 V CA 0.199 62.474 62.300 -0.042 0.000 0.885 103 V CB 0.715 32.520 31.823 -0.031 0.000 0.999 103 V HN 2.894 nan 8.190 nan 0.000 0.424 104 G N 2.817 111.598 108.800 -0.032 0.000 2.246 104 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 104 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 104 G C 0.290 175.171 174.900 -0.032 0.000 1.055 104 G CA 0.648 45.733 45.100 -0.026 0.000 0.851 104 G HN 0.949 nan 8.290 nan 0.000 0.500 105 L N -0.924 120.274 121.223 -0.042 0.000 2.109 105 L HA 0.028 4.369 4.340 0.000 0.000 0.207 105 L C 3.163 180.010 176.870 -0.039 0.000 1.086 105 L CA 1.705 56.512 54.840 -0.056 0.000 0.760 105 L CB -0.568 41.447 42.059 -0.072 0.000 0.910 105 L HN 0.475 nan 8.230 nan 0.000 0.437 106 A N -0.461 122.346 122.820 -0.021 0.000 1.872 106 A HA -0.124 4.196 4.320 0.000 0.000 0.214 106 A C 2.164 179.745 177.584 -0.004 0.000 1.187 106 A CA 1.583 53.617 52.037 -0.005 0.000 0.614 106 A CB -0.483 18.520 19.000 0.005 0.000 0.826 106 A HN 0.377 nan 8.150 nan 0.000 0.442 107 S N 0.516 116.212 115.700 -0.007 0.000 2.851 107 S HA 0.132 4.602 4.470 0.000 0.000 0.227 107 S C -0.120 174.476 174.600 -0.006 0.000 0.958 107 S CA 0.517 58.714 58.200 -0.005 0.000 0.990 107 S CB -0.344 62.852 63.200 -0.006 0.000 0.790 107 S HN 0.448 nan 8.310 nan 0.000 0.509 108 T N 3.333 117.881 114.554 -0.010 0.000 3.209 108 T HA 0.227 4.577 4.350 0.000 0.000 0.366 108 T C -2.129 172.568 174.700 -0.006 0.000 1.293 108 T CA -1.225 60.871 62.100 -0.007 0.000 1.417 108 T CB 1.586 70.449 68.868 -0.010 0.000 1.013 108 T HN -0.031 nan 8.240 nan 0.000 0.572 109 P HA -0.154 nan 4.420 nan 0.000 0.217 109 P C 0.857 178.153 177.300 -0.006 0.000 1.148 109 P CA 1.300 64.400 63.100 0.001 0.000 0.828 109 P CB 0.330 32.035 31.700 0.009 0.000 0.783 110 E N -0.785 119.416 120.200 0.002 0.000 2.478 110 E HA -0.029 4.322 4.350 0.000 0.000 0.198 110 E C 1.895 178.505 176.600 0.017 0.000 1.046 110 E CA 0.208 56.611 56.400 0.005 0.000 0.870 110 E CB -0.749 28.959 29.700 0.014 0.000 0.818 110 E HN 0.114 nan 8.360 nan 0.000 0.527 111 V N 1.660 121.581 119.914 0.013 0.000 2.273 111 V HA -0.103 4.017 4.120 0.000 0.000 0.242 111 V C -0.816 175.232 176.094 -0.077 0.000 1.035 111 V CA 1.576 63.901 62.300 0.042 0.000 1.013 111 V CB -1.048 30.762 31.823 -0.021 0.000 0.652 111 V HN 0.246 nan 8.190 nan 0.000 0.452 112 P HA -0.120 nan 4.420 nan 0.000 0.218 112 P C 1.551 178.383 177.300 -0.779 0.000 1.149 112 P CA 2.031 64.739 63.100 -0.654 0.000 0.817 112 P CB -0.061 31.361 31.700 -0.465 0.000 0.785 113 A N 0.845 123.496 122.820 -0.282 0.000 1.858 113 A HA -0.171 4.149 4.320 0.000 0.000 0.216 113 A C 2.589 180.118 177.584 -0.093 0.000 1.190 113 A CA 3.098 55.073 52.037 -0.103 0.000 0.617 113 A CB -1.691 17.296 19.000 -0.021 0.000 0.827 113 A HN 0.249 nan 8.150 nan 0.000 0.443 114 K N -0.483 119.861 120.400 -0.093 0.000 2.020 114 K HA -0.120 4.200 4.320 0.000 0.000 0.212 114 K C 2.165 178.696 176.600 -0.114 0.000 1.050 114 K CA 2.110 58.328 56.287 -0.115 0.000 0.929 114 K CB -0.949 31.450 32.500 -0.169 0.000 0.714 114 K HN 0.585 nan 8.250 nan 0.000 0.443 115 M N -0.754 118.784 119.600 -0.103 0.000 2.080 115 M HA -0.085 4.396 4.480 0.000 0.000 0.260 115 M C 1.968 178.286 176.300 0.030 0.000 1.068 115 M CA 2.023 57.294 55.300 -0.048 0.000 1.109 115 M CB -0.226 32.301 32.600 -0.122 0.000 1.342 115 M HN 0.410 nan 8.290 nan 0.000 0.405 116 F N 0.154 120.132 119.950 0.048 0.000 2.293 116 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 116 F C 2.586 178.390 175.800 0.007 0.000 1.086 116 F CA 1.018 59.032 58.000 0.023 0.000 1.375 116 F CB -1.300 37.710 39.000 0.017 0.000 1.045 116 F HN 0.354 nan 8.300 nan 0.000 0.516 117 Q N 0.308 120.195 119.800 0.145 0.000 2.049 117 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 117 Q C 2.429 178.455 176.000 0.044 0.000 0.971 117 Q CA 1.268 57.113 55.803 0.070 0.000 0.833 117 Q CB -0.156 28.594 28.738 0.021 0.000 0.896 117 Q HN 0.289 nan 8.270 nan 0.000 0.434 118 A N 0.271 123.105 122.820 0.023 0.000 1.859 118 A HA -0.217 4.103 4.320 0.000 0.000 0.217 118 A C 2.224 179.843 177.584 0.057 0.000 1.198 118 A CA 2.001 54.048 52.037 0.016 0.000 0.629 118 A CB -1.198 17.800 19.000 -0.002 0.000 0.830 118 A HN 0.314 nan 8.150 nan 0.000 0.446 119 V N -0.117 119.853 119.914 0.093 0.000 2.282 119 V HA -0.317 3.803 4.120 0.000 0.000 0.249 119 V C 3.056 179.185 176.094 0.058 0.000 1.057 119 V CA 2.291 64.648 62.300 0.094 0.000 1.032 119 V CB -1.424 30.477 31.823 0.129 0.000 0.645 119 V HN 0.669 nan 8.190 nan 0.000 0.447 120 A N 0.696 123.548 122.820 0.054 0.000 1.933 120 A HA -0.191 4.129 4.320 0.000 0.000 0.218 120 A C 2.384 179.983 177.584 0.026 0.000 1.175 120 A CA 2.041 54.092 52.037 0.022 0.000 0.628 120 A CB -0.741 18.277 19.000 0.030 0.000 0.814 120 A HN 0.735 nan 8.150 nan 0.000 0.444 121 S N -0.430 115.293 115.700 0.038 0.000 2.660 121 S HA -0.058 4.412 4.470 0.000 0.000 0.228 121 S C 1.441 176.079 174.600 0.063 0.000 0.966 121 S CA 1.423 59.646 58.200 0.039 0.000 0.940 121 S CB -0.917 62.298 63.200 0.025 0.000 0.773 121 S HN 0.778 nan 8.310 nan 0.000 0.535 122 T N -3.765 110.844 114.554 0.092 0.000 3.023 122 T HA 0.527 4.878 4.350 0.000 0.000 0.249 122 T C 1.646 176.503 174.700 0.262 0.000 1.050 122 T CA 0.784 62.987 62.100 0.171 0.000 1.088 122 T CB -0.078 68.927 68.868 0.228 0.000 0.946 122 T HN 1.102 nan 8.240 nan 0.000 0.480 123 G N 1.276 110.151 108.800 0.126 0.000 2.211 123 G HA2 0.065 4.025 3.960 0.000 0.000 0.201 123 G HA3 0.065 4.025 3.960 0.000 0.000 0.201 123 G C 0.312 175.006 174.900 -0.344 0.000 0.997 123 G CA -0.178 44.966 45.100 0.073 0.000 0.652 123 G HN 1.116 nan 8.290 nan 0.000 0.500 124 A N 0.284 122.783 122.820 -0.535 0.000 2.491 124 A HA 0.554 4.874 4.320 0.000 0.000 0.261 124 A C 0.318 177.685 177.584 -0.362 0.000 1.101 124 A CA 0.663 52.242 52.037 -0.763 0.000 0.772 124 A CB -0.125 18.631 19.000 -0.406 0.000 1.043 124 A HN 0.589 nan 8.150 nan 0.000 0.501 125 N N 2.069 120.564 118.700 -0.340 0.000 2.458 125 N HA 0.371 5.111 4.740 0.000 0.000 0.270 125 N C -0.458 174.954 175.510 -0.163 0.000 1.102 125 N CA -0.356 52.579 53.050 -0.192 0.000 0.967 125 N CB 0.306 38.704 38.487 -0.149 0.000 1.078 125 N HN 0.614 nan 8.380 nan 0.000 0.471 126 I N 2.892 123.380 120.570 -0.137 0.000 2.496 126 I HA 0.024 4.194 4.170 0.000 0.000 0.285 126 I C 0.969 177.014 176.117 -0.121 0.000 1.080 126 I CA 0.241 61.463 61.300 -0.131 0.000 1.404 126 I CB 1.079 38.973 38.000 -0.176 0.000 1.403 126 I HN 0.703 nan 8.210 nan 0.000 0.539 127 E N 5.139 125.282 120.200 -0.096 0.000 2.330 127 E HA 0.258 4.608 4.350 0.000 0.000 0.200 127 E C -0.222 176.335 176.600 -0.072 0.000 0.922 127 E CA 0.522 56.876 56.400 -0.077 0.000 0.935 127 E CB 0.563 30.228 29.700 -0.060 0.000 0.917 127 E HN 0.543 nan 8.360 nan 0.000 0.491 128 M N 1.054 120.611 119.600 -0.072 0.000 2.484 128 M HA 0.481 4.961 4.480 0.000 0.000 0.289 128 M C -1.387 174.873 176.300 -0.067 0.000 1.206 128 M CA -0.476 54.790 55.300 -0.057 0.000 0.892 128 M CB 2.997 35.578 32.600 -0.032 0.000 1.712 128 M HN -0.113 nan 8.290 nan 0.000 0.462 129 I N 1.376 121.911 120.570 -0.058 0.000 2.647 129 I HA 0.813 4.983 4.170 0.000 0.000 0.295 129 I C -0.809 175.316 176.117 0.013 0.000 1.078 129 I CA -0.720 60.556 61.300 -0.039 0.000 1.048 129 I CB 2.353 40.281 38.000 -0.121 0.000 1.239 129 I HN 0.787 nan 8.210 nan 0.000 0.421 130 A N 3.485 126.336 122.820 0.051 0.000 2.359 130 A HA 0.845 5.165 4.320 0.000 0.000 0.303 130 A C -0.788 176.839 177.584 0.071 0.000 1.066 130 A CA -0.458 51.608 52.037 0.047 0.000 0.730 130 A CB 1.556 20.571 19.000 0.024 0.000 1.211 130 A HN 0.581 nan 8.150 nan 0.000 0.439 131 T N 1.992 116.582 114.554 0.061 0.000 2.841 131 T HA 0.705 5.056 4.350 0.000 0.000 0.285 131 T C 0.196 174.915 174.700 0.030 0.000 0.991 131 T CA 0.006 62.141 62.100 0.059 0.000 0.966 131 T CB 1.319 70.234 68.868 0.077 0.000 0.962 131 T HN 1.214 nan 8.240 nan 0.000 0.438 132 S N 2.170 117.881 115.700 0.018 0.000 2.900 132 S HA 0.534 5.004 4.470 0.000 0.000 0.320 132 S C 0.411 175.010 174.600 -0.002 0.000 1.130 132 S CA -0.841 57.363 58.200 0.006 0.000 0.863 132 S CB 1.081 64.283 63.200 0.002 0.000 1.295 132 S HN 0.421 nan 8.310 nan 0.000 0.596 133 E N 0.325 120.521 120.200 -0.007 0.000 2.285 133 E HA 0.070 4.420 4.350 0.000 0.000 0.194 133 E C 1.476 178.063 176.600 -0.023 0.000 0.997 133 E CA 1.067 57.459 56.400 -0.014 0.000 0.845 133 E CB -0.363 29.330 29.700 -0.012 0.000 0.782 133 E HN 0.607 nan 8.360 nan 0.000 0.491 134 V N -1.922 117.979 119.914 -0.021 0.000 3.562 134 V HA 0.386 4.506 4.120 0.000 0.000 0.270 134 V C 0.502 176.578 176.094 -0.031 0.000 1.418 134 V CA -0.246 62.038 62.300 -0.028 0.000 1.033 134 V CB -0.384 31.426 31.823 -0.021 0.000 0.820 134 V HN 0.152 nan 8.190 nan 0.000 0.441 135 R N 0.398 120.885 120.500 -0.021 0.000 2.535 135 R HA 0.623 4.963 4.340 0.000 0.000 0.274 135 R C -1.909 174.391 176.300 0.000 0.000 1.090 135 R CA -0.757 55.333 56.100 -0.017 0.000 0.930 135 R CB 1.857 32.151 30.300 -0.009 0.000 1.223 135 R HN 0.033 nan 8.270 nan 0.000 0.441 136 I N 3.285 123.856 120.570 0.003 0.000 2.371 136 I HA 0.278 4.449 4.170 0.000 0.000 0.282 136 I C -0.408 175.757 176.117 0.080 0.000 1.031 136 I CA -0.524 60.804 61.300 0.046 0.000 1.180 136 I CB 1.034 39.045 38.000 0.018 0.000 1.336 136 I HN 0.630 nan 8.210 nan 0.000 0.467 137 S N 5.486 121.236 115.700 0.083 0.000 2.508 137 S HA 0.651 5.122 4.470 0.000 0.000 0.284 137 S C 0.175 174.837 174.600 0.103 0.000 1.192 137 S CA -0.615 57.630 58.200 0.076 0.000 1.070 137 S CB 2.221 65.441 63.200 0.032 0.000 1.004 137 S HN 0.477 nan 8.310 nan 0.000 0.493 138 V N 1.137 121.113 119.914 0.103 0.000 2.919 138 V HA 0.707 4.827 4.120 0.000 0.000 0.316 138 V C -0.878 175.235 176.094 0.031 0.000 1.077 138 V CA -0.866 61.478 62.300 0.073 0.000 0.977 138 V CB 1.412 33.303 31.823 0.115 0.000 1.039 138 V HN 0.661 nan 8.190 nan 0.000 0.441 139 I N 4.576 125.145 120.570 -0.002 0.000 2.436 139 I HA 0.635 4.805 4.170 0.000 0.000 0.289 139 I C -0.158 175.948 176.117 -0.018 0.000 1.010 139 I CA -0.292 61.004 61.300 -0.006 0.000 1.098 139 I CB 1.347 39.336 38.000 -0.019 0.000 1.266 139 I HN 0.971 nan 8.210 nan 0.000 0.434 140 I N 4.659 125.228 120.570 -0.001 0.000 3.279 140 I HA 0.695 4.865 4.170 0.000 0.000 0.315 140 I C -2.936 173.193 176.117 0.020 0.000 1.187 140 I CA -2.715 58.573 61.300 -0.019 0.000 0.953 140 I CB 2.363 40.343 38.000 -0.032 0.000 1.279 140 I HN 0.141 nan 8.210 nan 0.000 0.465 141 P HA 0.167 nan 4.420 nan 0.000 0.271 141 P C 0.323 177.725 177.300 0.170 0.000 1.216 141 P CA -0.017 63.148 63.100 0.109 0.000 0.771 141 P CB 1.237 33.038 31.700 0.167 0.000 0.864 142 A N 3.826 126.714 122.820 0.114 0.000 1.986 142 A HA -0.267 4.053 4.320 0.000 0.000 0.220 142 A C 1.785 179.427 177.584 0.095 0.000 1.171 142 A CA 1.810 53.902 52.037 0.093 0.000 0.640 142 A CB -1.159 17.875 19.000 0.056 0.000 0.811 142 A HN 0.630 nan 8.150 nan 0.000 0.451 143 E N -1.189 119.068 120.200 0.095 0.000 2.114 143 E HA -0.256 4.094 4.350 0.000 0.000 0.199 143 E C 1.242 177.797 176.600 -0.076 0.000 1.008 143 E CA 1.929 58.315 56.400 -0.023 0.000 0.810 143 E CB -0.445 29.192 29.700 -0.104 0.000 0.739 143 E HN 0.889 nan 8.360 nan 0.000 0.456 144 Y N -0.153 120.156 120.300 0.016 0.000 2.466 144 Y HA 0.259 4.810 4.550 0.001 0.000 0.272 144 Y C 2.049 177.965 175.900 0.026 0.000 1.169 144 Y CA -0.110 58.002 58.100 0.020 0.000 1.285 144 Y CB 0.051 38.524 38.460 0.021 0.000 1.078 144 Y HN 0.062 nan 8.280 nan 0.000 0.523 145 A N 0.819 123.728 122.820 0.149 0.000 1.873 145 A HA -0.328 3.993 4.320 0.000 0.000 0.218 145 A C 2.108 179.741 177.584 0.083 0.000 1.193 145 A CA 2.290 54.389 52.037 0.103 0.000 0.629 145 A CB -0.667 18.376 19.000 0.072 0.000 0.826 145 A HN 0.538 nan 8.150 nan 0.000 0.447 146 E N -0.357 119.876 120.200 0.056 0.000 2.058 146 E HA -0.134 4.216 4.350 0.000 0.000 0.194 146 E C 2.103 178.737 176.600 0.057 0.000 0.997 146 E CA 1.404 57.829 56.400 0.042 0.000 0.801 146 E CB -0.324 29.386 29.700 0.017 0.000 0.746 146 E HN 0.530 nan 8.360 nan 0.000 0.450 147 A N 0.870 123.728 122.820 0.063 0.000 1.898 147 A HA -0.030 4.290 4.320 0.000 0.000 0.216 147 A C 2.378 180.023 177.584 0.102 0.000 1.181 147 A CA 1.737 53.820 52.037 0.077 0.000 0.620 147 A CB -0.753 18.297 19.000 0.083 0.000 0.819 147 A HN 0.428 nan 8.150 nan 0.000 0.442 148 A N -0.816 122.080 122.820 0.127 0.000 1.968 148 A HA 0.077 4.397 4.320 0.000 0.000 0.217 148 A C 2.088 179.739 177.584 0.112 0.000 1.169 148 A CA 1.518 53.629 52.037 0.122 0.000 0.638 148 A CB -0.477 18.601 19.000 0.131 0.000 0.812 148 A HN 0.588 nan 8.150 nan 0.000 0.446 149 L N -0.631 120.653 121.223 0.102 0.000 2.109 149 L HA -0.050 4.291 4.340 0.000 0.000 0.207 149 L C 2.411 179.357 176.870 0.125 0.000 1.086 149 L CA 1.413 56.314 54.840 0.101 0.000 0.760 149 L CB -0.406 41.695 42.059 0.069 0.000 0.910 149 L HN 0.197 nan 8.230 nan 0.000 0.437 150 R N -0.087 120.478 120.500 0.108 0.000 2.080 150 R HA -0.078 4.263 4.340 0.000 0.000 0.236 150 R C 2.095 178.459 176.300 0.106 0.000 1.137 150 R CA 1.613 57.782 56.100 0.115 0.000 0.943 150 R CB -1.132 29.215 30.300 0.077 0.000 0.846 150 R HN 0.501 nan 8.270 nan 0.000 0.431 151 A N 0.074 122.943 122.820 0.082 0.000 2.119 151 A HA 0.003 4.323 4.320 0.000 0.000 0.216 151 A C 2.303 179.913 177.584 0.043 0.000 1.152 151 A CA 0.667 52.731 52.037 0.046 0.000 0.708 151 A CB -0.022 19.003 19.000 0.042 0.000 0.805 151 A HN 0.109 nan 8.150 nan 0.000 0.460 152 V N -1.122 118.857 119.914 0.109 0.000 2.535 152 V HA -0.162 3.958 4.120 0.000 0.000 0.246 152 V C 2.326 178.578 176.094 0.263 0.000 1.045 152 V CA 1.737 64.138 62.300 0.168 0.000 1.058 152 V CB -0.769 31.174 31.823 0.200 0.000 0.689 152 V HN 0.813 nan 8.190 nan 0.000 0.461 153 H N 0.057 119.202 119.070 0.125 0.000 2.326 153 H HA -0.136 4.420 4.556 0.000 0.000 0.301 153 H C 2.182 177.561 175.328 0.086 0.000 1.081 153 H CA 1.581 57.704 56.048 0.125 0.000 1.334 153 H CB 0.240 30.049 29.762 0.080 0.000 1.385 153 H HN 0.392 nan 8.280 nan 0.000 0.504 154 Q N 0.187 119.948 119.800 -0.065 0.000 2.557 154 Q HA -0.001 4.339 4.340 0.000 0.000 0.217 154 Q C 1.083 176.991 176.000 -0.153 0.000 0.978 154 Q CA 0.511 56.222 55.803 -0.153 0.000 0.950 154 Q CB 0.183 28.878 28.738 -0.071 0.000 0.991 154 Q HN 0.517 nan 8.270 nan 0.000 0.533 155 A N -0.955 121.755 122.820 -0.182 0.000 2.431 155 A HA 0.309 4.629 4.320 0.000 0.000 0.239 155 A C 0.090 177.302 177.584 -0.621 0.000 1.230 155 A CA -0.278 51.528 52.037 -0.385 0.000 0.928 155 A CB 0.404 19.119 19.000 -0.475 0.000 1.006 155 A HN 0.269 nan 8.150 nan 0.000 0.520 156 F N -0.850 119.068 119.950 -0.054 0.000 3.208 156 F HA 0.582 5.109 4.527 0.000 0.000 0.286 156 F C 0.045 175.810 175.800 -0.059 0.000 1.532 156 F CA -0.616 57.360 58.000 -0.039 0.000 1.004 156 F CB 0.235 39.230 39.000 -0.008 0.000 1.777 156 F HN -0.045 nan 8.300 nan 0.000 0.384 157 E N -0.705 119.628 120.200 0.223 0.000 8.699 157 E HA 0.117 4.468 4.350 0.000 0.000 0.471 157 E C -1.123 175.517 176.600 0.067 0.000 1.169 157 E CA 0.829 57.289 56.400 0.100 0.000 2.050 157 E CB -1.210 28.507 29.700 0.029 0.000 1.006 157 E HN 0.964 nan 8.360 nan 0.000 0.262 158 L N 0.000 121.251 121.223 0.047 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.860 54.840 0.033 0.000 0.813 158 L CB 0.000 42.080 42.059 0.035 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502