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 2ri4_1_L DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.293 176.300 -0.012 0.000 1.140 2 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 2 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 3 L N -1.097 120.113 121.223 -0.021 0.000 2.656 3 L HA 0.562 4.902 4.340 0.001 0.000 0.266 3 L C -0.334 176.518 176.870 -0.031 0.000 0.859 3 L CA 0.854 55.675 54.840 -0.033 0.000 1.131 3 L CB 0.758 42.787 42.059 -0.051 0.000 1.627 3 L HN 0.437 nan 8.230 nan 0.000 0.351 4 T N -1.375 113.156 114.554 -0.039 0.000 2.442 4 T HA 0.770 5.121 4.350 0.001 0.000 0.196 4 T C -0.187 174.491 174.700 -0.037 0.000 0.744 4 T CA 1.293 63.373 62.100 -0.034 0.000 1.320 4 T CB 1.198 70.047 68.868 -0.032 0.000 1.899 4 T HN 1.030 nan 8.240 nan 0.000 0.464 5 A N -0.642 122.156 122.820 -0.035 0.000 2.654 5 A HA 0.331 4.651 4.320 0.001 0.000 0.203 5 A C 1.391 178.957 177.584 -0.030 0.000 1.306 5 A CA 0.781 52.798 52.037 -0.033 0.000 1.041 5 A CB -0.475 18.509 19.000 -0.026 0.000 1.217 5 A HN 0.717 nan 8.150 nan 0.000 0.510 6 E N 0.795 120.976 120.200 -0.032 0.000 2.274 6 E HA -0.121 4.229 4.350 0.001 0.000 0.194 6 E C 1.234 177.811 176.600 -0.038 0.000 0.996 6 E CA 1.502 57.884 56.400 -0.030 0.000 0.840 6 E CB 0.151 29.834 29.700 -0.029 0.000 0.772 6 E HN 0.768 nan 8.360 nan 0.000 0.491 7 E N -0.095 120.074 120.200 -0.051 0.000 2.256 7 E HA 0.064 4.415 4.350 0.001 0.000 0.198 7 E C 1.812 178.360 176.600 -0.087 0.000 0.908 7 E CA -0.056 56.301 56.400 -0.072 0.000 0.915 7 E CB 0.254 29.904 29.700 -0.082 0.000 0.890 7 E HN 0.007 nan 8.360 nan 0.000 0.484 8 K N 1.008 121.358 120.400 -0.083 0.000 2.442 8 K HA -0.085 4.236 4.320 0.001 0.000 0.199 8 K C 1.810 178.381 176.600 -0.048 0.000 1.044 8 K CA 0.709 56.945 56.287 -0.085 0.000 0.941 8 K CB 0.003 32.461 32.500 -0.071 0.000 0.759 8 K HN 0.060 nan 8.250 nan 0.000 0.472 9 A N 1.376 124.177 122.820 -0.032 0.000 1.854 9 A HA -0.036 4.285 4.320 0.001 0.000 0.214 9 A C 2.342 179.933 177.584 0.011 0.000 1.192 9 A CA 1.499 53.532 52.037 -0.006 0.000 0.611 9 A CB -0.646 18.350 19.000 -0.007 0.000 0.832 9 A HN 0.296 nan 8.150 nan 0.000 0.442 10 A N -0.171 122.644 122.820 -0.009 0.000 1.835 10 A HA -0.010 4.310 4.320 0.001 0.000 0.215 10 A C 2.194 179.820 177.584 0.070 0.000 1.199 10 A CA 2.149 54.192 52.037 0.010 0.000 0.615 10 A CB -1.392 17.580 19.000 -0.047 0.000 0.838 10 A HN 0.556 nan 8.150 nan 0.000 0.444 11 V N 0.007 119.913 119.914 -0.014 0.000 2.223 11 V HA -0.386 3.734 4.120 0.001 0.000 0.253 11 V C 2.634 178.874 176.094 0.244 0.000 1.061 11 V CA 2.911 65.201 62.300 -0.016 0.000 1.035 11 V CB -1.912 29.666 31.823 -0.407 0.000 0.653 11 V HN 0.629 nan 8.190 nan 0.000 0.454 12 T N 0.649 115.276 114.554 0.122 0.000 2.624 12 T HA -0.205 4.146 4.350 0.001 0.000 0.268 12 T C 1.606 176.462 174.700 0.260 0.000 1.041 12 T CA 1.844 64.061 62.100 0.194 0.000 1.159 12 T CB -0.859 68.067 68.868 0.097 0.000 0.863 12 T HN 0.714 nan 8.240 nan 0.000 0.434 13 G N -0.952 107.971 108.800 0.205 0.000 3.028 13 G HA2 0.157 4.117 3.960 0.001 0.000 0.205 13 G HA3 0.157 4.117 3.960 0.001 0.000 0.205 13 G C 0.753 175.821 174.900 0.281 0.000 1.182 13 G CA 0.051 45.266 45.100 0.191 0.000 0.860 13 G HN 0.546 nan 8.290 nan 0.000 0.507 14 F N -2.638 117.424 119.950 0.187 0.000 2.557 14 F HA 0.268 4.796 4.527 0.001 0.000 0.300 14 F C 1.668 177.631 175.800 0.271 0.000 0.867 14 F CA -0.522 57.584 58.000 0.177 0.000 1.085 14 F CB -0.180 38.957 39.000 0.228 0.000 0.907 14 F HN 0.154 nan 8.300 nan 0.000 0.700 15 W N 2.406 123.870 121.300 0.273 0.000 2.392 15 W HA -0.037 4.624 4.660 0.001 0.000 0.279 15 W C 1.962 178.518 176.519 0.061 0.000 1.225 15 W CA 1.955 59.417 57.345 0.194 0.000 1.233 15 W CB -0.677 28.987 29.460 0.341 0.000 1.122 15 W HN 0.236 nan 8.180 nan 0.000 0.561 16 G N 1.590 110.516 108.800 0.211 0.000 2.606 16 G HA2 -0.366 3.595 3.960 0.001 0.000 0.221 16 G HA3 -0.366 3.595 3.960 0.001 0.000 0.221 16 G C 1.247 176.099 174.900 -0.080 0.000 1.152 16 G CA 1.484 46.625 45.100 0.068 0.000 0.765 16 G HN 0.188 nan 8.290 nan 0.000 0.595 17 K N -0.299 120.008 120.400 -0.153 0.000 2.444 17 K HA 0.329 4.650 4.320 0.001 0.000 0.193 17 K C 0.293 176.766 176.600 -0.213 0.000 1.024 17 K CA -0.227 55.942 56.287 -0.197 0.000 1.077 17 K CB 0.497 32.847 32.500 -0.250 0.000 0.833 17 K HN 0.216 nan 8.250 nan 0.000 0.517 18 V N 1.612 121.303 119.914 -0.371 0.000 2.498 18 V HA 0.112 4.233 4.120 0.001 0.000 0.279 18 V C 0.326 176.142 176.094 -0.463 0.000 1.048 18 V CA -0.710 61.288 62.300 -0.503 0.000 0.967 18 V CB 1.319 32.529 31.823 -1.020 0.000 0.988 18 V HN 0.020 nan 8.190 nan 0.000 0.473 19 K N 4.227 124.434 120.400 -0.323 0.000 2.121 19 K HA 0.177 4.497 4.320 0.001 0.000 0.235 19 K C 1.019 177.474 176.600 -0.241 0.000 1.200 19 K CA 0.054 56.211 56.287 -0.216 0.000 1.115 19 K CB -0.245 32.192 32.500 -0.105 0.000 1.474 19 K HN 0.547 nan 8.250 nan 0.000 0.295 20 V N 1.320 121.054 119.914 -0.300 0.000 2.285 20 V HA -0.458 3.662 4.120 0.001 0.000 0.259 20 V C 1.521 177.565 176.094 -0.085 0.000 1.088 20 V CA 2.551 64.731 62.300 -0.200 0.000 1.098 20 V CB -0.484 31.285 31.823 -0.091 0.000 0.738 20 V HN 0.803 nan 8.190 nan 0.000 0.461 21 D N -0.385 119.977 120.400 -0.062 0.000 2.271 21 D HA -0.098 4.543 4.640 0.001 0.000 0.206 21 D C 1.767 178.052 176.300 -0.025 0.000 0.967 21 D CA 1.084 55.070 54.000 -0.023 0.000 0.867 21 D CB -0.388 40.402 40.800 -0.017 0.000 0.960 21 D HN 0.810 nan 8.370 nan 0.000 0.509 22 E N 0.730 120.906 120.200 -0.039 0.000 2.460 22 E HA 0.059 4.410 4.350 0.001 0.000 0.200 22 E C 1.394 177.952 176.600 -0.070 0.000 1.011 22 E CA 0.017 56.403 56.400 -0.023 0.000 0.912 22 E CB 0.121 29.828 29.700 0.012 0.000 0.953 22 E HN 0.080 nan 8.360 nan 0.000 0.494 23 V N 1.575 121.398 119.914 -0.151 0.000 2.548 23 V HA -0.078 4.043 4.120 0.001 0.000 0.249 23 V C 2.381 178.398 176.094 -0.128 0.000 1.055 23 V CA 1.975 64.102 62.300 -0.289 0.000 1.065 23 V CB -0.360 31.250 31.823 -0.355 0.000 0.681 23 V HN 0.530 nan 8.190 nan 0.000 0.462 24 G N -0.597 108.181 108.800 -0.038 0.000 2.464 24 G HA2 -0.058 3.902 3.960 0.001 0.000 0.217 24 G HA3 -0.058 3.902 3.960 0.001 0.000 0.217 24 G C 1.718 176.632 174.900 0.023 0.000 1.138 24 G CA 0.882 46.007 45.100 0.042 0.000 0.793 24 G HN 0.560 nan 8.290 nan 0.000 0.539 25 A N 0.812 123.629 122.820 -0.004 0.000 1.855 25 A HA 0.007 4.328 4.320 0.001 0.000 0.215 25 A C 2.108 179.682 177.584 -0.018 0.000 1.191 25 A CA 1.911 53.948 52.037 -0.001 0.000 0.613 25 A CB -0.438 18.558 19.000 -0.007 0.000 0.829 25 A HN 0.406 nan 8.150 nan 0.000 0.442 26 E N -0.392 119.779 120.200 -0.050 0.000 2.072 26 E HA -0.073 4.278 4.350 0.001 0.000 0.191 26 E C 2.153 178.720 176.600 -0.054 0.000 0.985 26 E CA 0.822 57.183 56.400 -0.065 0.000 0.801 26 E CB -0.198 29.429 29.700 -0.122 0.000 0.750 26 E HN 0.539 nan 8.360 nan 0.000 0.452 27 A N 0.981 123.774 122.820 -0.044 0.000 1.933 27 A HA -0.137 4.183 4.320 0.001 0.000 0.218 27 A C 2.118 179.712 177.584 0.017 0.000 1.175 27 A CA 0.853 52.890 52.037 -0.000 0.000 0.628 27 A CB -0.467 18.561 19.000 0.048 0.000 0.814 27 A HN 0.371 nan 8.150 nan 0.000 0.444 28 L N -1.091 120.138 121.223 0.011 0.000 2.131 28 L HA 0.027 4.367 4.340 0.001 0.000 0.206 28 L C 2.516 179.349 176.870 -0.062 0.000 1.087 28 L CA 1.031 55.861 54.840 -0.017 0.000 0.767 28 L CB -0.394 41.667 42.059 0.003 0.000 0.917 28 L HN 0.441 nan 8.230 nan 0.000 0.441 29 G N -0.551 108.223 108.800 -0.044 0.000 2.402 29 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 29 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 29 G C 1.619 176.489 174.900 -0.050 0.000 1.162 29 G CA 0.289 45.359 45.100 -0.051 0.000 0.777 29 G HN 0.273 nan 8.290 nan 0.000 0.539 30 R N -0.537 119.941 120.500 -0.038 0.000 2.115 30 R HA 0.083 4.424 4.340 0.001 0.000 0.230 30 R C 2.484 178.765 176.300 -0.032 0.000 1.111 30 R CA 0.857 56.932 56.100 -0.041 0.000 0.976 30 R CB -0.412 29.869 30.300 -0.032 0.000 0.870 30 R HN 0.373 nan 8.270 nan 0.000 0.445 31 L N 1.043 122.277 121.223 0.019 0.000 2.017 31 L HA -0.142 4.198 4.340 0.001 0.000 0.208 31 L C 2.020 178.894 176.870 0.007 0.000 1.073 31 L CA 1.465 56.366 54.840 0.101 0.000 0.745 31 L CB -0.219 41.902 42.059 0.104 0.000 0.894 31 L HN 0.131 nan 8.230 nan 0.000 0.432 32 L N -1.328 119.864 121.223 -0.051 0.000 2.129 32 L HA -0.260 4.081 4.340 0.001 0.000 0.212 32 L C 2.282 179.084 176.870 -0.113 0.000 1.087 32 L CA 1.124 55.916 54.840 -0.080 0.000 0.757 32 L CB -0.545 41.456 42.059 -0.097 0.000 0.896 32 L HN 0.194 nan 8.230 nan 0.000 0.434 33 V N -1.717 118.128 119.914 -0.116 0.000 2.599 33 V HA -0.099 4.022 4.120 0.001 0.000 0.245 33 V C 2.023 177.987 176.094 -0.217 0.000 1.046 33 V CA 0.856 63.075 62.300 -0.134 0.000 1.065 33 V CB 0.692 32.454 31.823 -0.102 0.000 0.703 33 V HN 0.165 nan 8.190 nan 0.000 0.464 34 V N -1.585 118.141 119.914 -0.313 0.000 3.174 34 V HA 0.086 4.206 4.120 0.001 0.000 0.254 34 V C 0.310 175.858 176.094 -0.909 0.000 1.120 34 V CA 0.799 62.740 62.300 -0.597 0.000 1.114 34 V CB -0.308 31.073 31.823 -0.736 0.000 0.756 34 V HN 0.603 nan 8.190 nan 0.000 0.467 35 Y N -0.789 119.230 120.300 -0.468 0.000 2.592 35 Y HA 0.393 4.943 4.550 0.001 0.000 0.354 35 Y C -2.051 173.208 175.900 -1.069 0.000 1.063 35 Y CA -2.496 54.968 58.100 -1.060 0.000 1.205 35 Y CB 0.729 38.574 38.460 -1.024 0.000 1.106 35 Y HN 0.113 nan 8.280 nan 0.000 0.649 36 P HA -0.193 nan 4.420 nan 0.000 0.218 36 P C 1.181 178.408 177.300 -0.121 0.000 1.146 36 P CA 1.690 64.659 63.100 -0.219 0.000 0.813 36 P CB -0.064 31.598 31.700 -0.064 0.000 0.778 37 W N -0.167 121.175 121.300 0.069 0.000 2.825 37 W HA 0.044 4.704 4.660 0.000 0.000 0.243 37 W C 1.452 177.989 176.519 0.030 0.000 1.293 37 W CA 1.222 58.577 57.345 0.017 0.000 1.403 37 W CB -2.256 27.212 29.460 0.014 0.000 1.134 37 W HN -0.055 nan 8.180 nan 0.000 0.666 38 T N -2.083 112.416 114.554 -0.093 0.000 3.014 38 T HA -0.106 4.245 4.350 0.001 0.000 0.263 38 T C 1.599 176.461 174.700 0.270 0.000 1.078 38 T CA 1.255 63.487 62.100 0.219 0.000 1.135 38 T CB -0.548 68.398 68.868 0.130 0.000 0.895 38 T HN 0.375 nan 8.240 nan 0.000 0.480 39 Q N 0.934 120.800 119.800 0.110 0.000 2.217 39 Q HA -0.197 4.144 4.340 0.001 0.000 0.209 39 Q C 2.435 178.452 176.000 0.027 0.000 0.988 39 Q CA 1.818 57.679 55.803 0.096 0.000 0.878 39 Q CB -0.388 28.358 28.738 0.014 0.000 0.909 39 Q HN 0.671 nan 8.270 nan 0.000 0.424 40 R N 0.517 120.972 120.500 -0.076 0.000 2.112 40 R HA -0.210 4.131 4.340 0.001 0.000 0.242 40 R C 1.780 177.874 176.300 -0.344 0.000 1.137 40 R CA 1.954 57.901 56.100 -0.255 0.000 0.944 40 R CB -0.458 29.612 30.300 -0.383 0.000 0.857 40 R HN 0.230 nan 8.270 nan 0.000 0.435 41 F N -0.475 119.371 119.950 -0.174 0.000 2.269 41 F HA -0.073 4.454 4.527 0.000 0.000 0.301 41 F C 1.016 176.486 175.800 -0.550 0.000 1.082 41 F CA 0.648 58.410 58.000 -0.398 0.000 1.360 41 F CB 0.036 38.670 39.000 -0.611 0.000 1.041 41 F HN -0.006 nan 8.300 nan 0.000 0.512 42 F N -0.173 119.679 119.950 -0.163 0.000 2.837 42 F HA 0.187 4.714 4.527 0.001 0.000 0.298 42 F C 1.458 177.067 175.800 -0.317 0.000 1.161 42 F CA -0.522 57.187 58.000 -0.484 0.000 1.353 42 F CB -0.656 37.949 39.000 -0.659 0.000 0.951 42 F HN -0.052 nan 8.300 nan 0.000 0.508 43 E N -0.800 119.333 120.200 -0.111 0.000 2.208 43 E HA -0.124 4.227 4.350 0.001 0.000 0.193 43 E C 0.917 177.461 176.600 -0.094 0.000 0.988 43 E CA 0.892 57.193 56.400 -0.166 0.000 0.828 43 E CB 0.003 29.483 29.700 -0.368 0.000 0.763 43 E HN 0.621 nan 8.360 nan 0.000 0.478 44 H N -1.845 117.317 119.070 0.154 0.000 2.549 44 H HA 0.078 4.636 4.556 0.003 0.000 0.279 44 H C 0.470 175.981 175.328 0.305 0.000 1.018 44 H CA -0.397 55.761 56.048 0.184 0.000 1.175 44 H CB 0.416 30.265 29.762 0.146 0.000 1.485 44 H HN 0.053 nan 8.280 nan 0.000 0.543 45 F N 0.892 120.940 119.950 0.163 0.000 2.771 45 F HA 0.140 4.667 4.527 0.000 0.000 0.299 45 F C 1.674 177.523 175.800 0.081 0.000 1.177 45 F CA 0.831 58.902 58.000 0.119 0.000 1.450 45 F CB -0.375 38.685 39.000 0.100 0.000 1.114 45 F HN 0.344 nan 8.300 nan 0.000 0.587 46 G N 0.090 109.041 108.800 0.250 0.000 2.443 46 G HA2 -0.210 3.751 3.960 0.001 0.000 0.209 46 G HA3 -0.210 3.751 3.960 0.001 0.000 0.209 46 G C -1.052 173.919 174.900 0.118 0.000 1.176 46 G CA -0.394 44.794 45.100 0.146 0.000 1.074 46 G HN 0.205 nan 8.290 nan 0.000 0.577 47 D N 0.750 121.199 120.400 0.082 0.000 2.295 47 D HA 0.586 5.226 4.640 0.001 0.000 0.248 47 D C 1.159 177.489 176.300 0.051 0.000 1.154 47 D CA -0.254 53.780 54.000 0.057 0.000 0.857 47 D CB 0.544 41.368 40.800 0.040 0.000 1.117 47 D HN 0.456 nan 8.370 nan 0.000 0.468 48 L N 2.574 123.820 121.223 0.039 0.000 3.184 48 L HA 0.152 4.492 4.340 0.001 0.000 0.283 48 L C 0.256 177.130 176.870 0.008 0.000 1.218 48 L CA -0.238 54.618 54.840 0.027 0.000 1.028 48 L CB 0.451 42.529 42.059 0.032 0.000 1.400 48 L HN 0.325 nan 8.230 nan 0.000 0.591 49 S N 1.154 116.858 115.700 0.008 0.000 3.483 49 S HA 0.478 4.948 4.470 0.001 0.000 0.274 49 S C 0.261 174.859 174.600 -0.003 0.000 1.289 49 S CA -0.157 58.043 58.200 0.000 0.000 0.938 49 S CB -0.125 63.077 63.200 0.003 0.000 1.453 49 S HN 0.445 nan 8.310 nan 0.000 0.494 50 S N 0.298 115.992 115.700 -0.010 0.000 2.724 50 S HA 0.098 4.568 4.470 0.001 0.000 0.777 50 S C 0.455 175.046 174.600 -0.016 0.000 0.799 50 S CA -0.589 57.602 58.200 -0.014 0.000 1.545 50 S CB -1.027 62.167 63.200 -0.010 0.000 1.121 50 S HN 1.570 nan 8.310 nan 0.000 0.241 51 A N 1.631 124.437 122.820 -0.023 0.000 2.178 51 A HA -0.009 4.311 4.320 0.001 0.000 0.218 51 A C 1.737 179.312 177.584 -0.016 0.000 1.157 51 A CA 1.754 53.777 52.037 -0.025 0.000 0.689 51 A CB -0.804 18.177 19.000 -0.033 0.000 0.787 51 A HN 0.851 nan 8.150 nan 0.000 0.465 52 D N 0.636 121.029 120.400 -0.012 0.000 2.078 52 D HA -0.133 4.507 4.640 0.001 0.000 0.193 52 D C 2.283 178.581 176.300 -0.004 0.000 0.990 52 D CA 1.598 55.594 54.000 -0.008 0.000 0.827 52 D CB -0.397 40.399 40.800 -0.006 0.000 0.975 52 D HN 0.456 nan 8.370 nan 0.000 0.451 53 A N 0.983 123.803 122.820 -0.001 0.000 1.940 53 A HA -0.132 4.189 4.320 0.001 0.000 0.219 53 A C 2.534 180.124 177.584 0.010 0.000 1.176 53 A CA 1.408 53.450 52.037 0.007 0.000 0.631 53 A CB -0.581 18.426 19.000 0.011 0.000 0.814 53 A HN 0.170 nan 8.150 nan 0.000 0.446 54 V N -0.760 119.155 119.914 0.001 0.000 2.725 54 V HA -0.105 4.015 4.120 0.001 0.000 0.247 54 V C 2.323 178.414 176.094 -0.005 0.000 1.058 54 V CA 1.368 63.668 62.300 -0.000 0.000 1.080 54 V CB -0.493 31.320 31.823 -0.018 0.000 0.713 54 V HN 0.446 nan 8.190 nan 0.000 0.465 55 M N 0.411 120.005 119.600 -0.010 0.000 2.419 55 M HA 0.080 4.560 4.480 0.001 0.000 0.264 55 M C 1.306 177.604 176.300 -0.005 0.000 1.082 55 M CA 1.008 56.301 55.300 -0.010 0.000 1.119 55 M CB -1.085 31.507 32.600 -0.014 0.000 1.398 55 M HN 0.378 nan 8.290 nan 0.000 0.453 56 N N 0.339 119.038 118.700 -0.002 0.000 2.203 56 N HA 0.017 4.758 4.740 0.001 0.000 0.207 56 N C 0.163 175.675 175.510 0.002 0.000 1.130 56 N CA -0.012 53.037 53.050 -0.001 0.000 0.861 56 N CB 0.274 38.760 38.487 -0.002 0.000 1.005 56 N HN 0.293 nan 8.380 nan 0.000 0.507 57 N N 1.856 120.562 118.700 0.010 0.000 2.399 57 N HA 0.105 4.845 4.740 0.001 0.000 0.259 57 N C 0.981 176.488 175.510 -0.005 0.000 1.160 57 N CA -0.000 53.059 53.050 0.015 0.000 0.946 57 N CB 1.188 39.705 38.487 0.050 0.000 1.156 57 N HN 0.078 nan 8.380 nan 0.000 0.489 58 A N 4.832 127.637 122.820 -0.024 0.000 1.986 58 A HA -0.181 4.140 4.320 0.001 0.000 0.220 58 A C 2.074 179.610 177.584 -0.080 0.000 1.171 58 A CA 1.387 53.399 52.037 -0.041 0.000 0.640 58 A CB -0.215 18.761 19.000 -0.040 0.000 0.811 58 A HN 0.753 nan 8.150 nan 0.000 0.451 59 K N -0.471 119.838 120.400 -0.153 0.000 2.243 59 K HA 0.033 4.354 4.320 0.001 0.000 0.201 59 K C 1.790 178.194 176.600 -0.327 0.000 1.051 59 K CA 0.941 57.015 56.287 -0.355 0.000 0.970 59 K CB -0.108 32.019 32.500 -0.620 0.000 0.755 59 K HN 0.337 nan 8.250 nan 0.000 0.465 60 V N 1.733 121.629 119.914 -0.029 0.000 2.255 60 V HA -0.286 3.835 4.120 0.001 0.000 0.247 60 V C 2.119 178.267 176.094 0.089 0.000 1.051 60 V CA 1.790 64.181 62.300 0.152 0.000 1.018 60 V CB -0.453 31.427 31.823 0.096 0.000 0.641 60 V HN 0.300 nan 8.190 nan 0.000 0.445 61 K N 0.412 120.829 120.400 0.028 0.000 2.009 61 K HA -0.189 4.132 4.320 0.001 0.000 0.210 61 K C 2.355 178.971 176.600 0.027 0.000 1.049 61 K CA 1.731 58.030 56.287 0.019 0.000 0.929 61 K CB -0.544 31.956 32.500 -0.001 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N 0.669 123.493 122.820 0.006 0.000 1.933 62 A HA -0.219 4.102 4.320 0.001 0.000 0.218 62 A C 1.907 179.521 177.584 0.050 0.000 1.175 62 A CA 1.788 53.829 52.037 0.006 0.000 0.628 62 A CB -0.778 18.206 19.000 -0.027 0.000 0.814 62 A HN 0.411 nan 8.150 nan 0.000 0.444 63 H N -0.476 118.602 119.070 0.014 0.000 2.421 63 H HA -0.019 4.538 4.556 0.001 0.000 0.298 63 H C 2.104 177.499 175.328 0.112 0.000 1.087 63 H CA 1.646 57.768 56.048 0.124 0.000 1.330 63 H CB -0.269 29.691 29.762 0.330 0.000 1.388 63 H HN 0.388 nan 8.280 nan 0.000 0.526 64 G N 0.243 109.116 108.800 0.121 0.000 2.404 64 G HA2 -0.274 3.686 3.960 0.001 0.000 0.214 64 G HA3 -0.274 3.686 3.960 0.001 0.000 0.214 64 G C 1.635 176.566 174.900 0.052 0.000 1.189 64 G CA 0.592 45.741 45.100 0.082 0.000 0.789 64 G HN 0.396 nan 8.290 nan 0.000 0.533 65 K N 0.487 120.909 120.400 0.037 0.000 2.052 65 K HA -0.196 4.125 4.320 0.001 0.000 0.215 65 K C 2.364 178.985 176.600 0.034 0.000 1.053 65 K CA 1.691 58.000 56.287 0.037 0.000 0.934 65 K CB -0.214 32.297 32.500 0.018 0.000 0.717 65 K HN 0.155 nan 8.250 nan 0.000 0.450 66 K N 0.286 120.672 120.400 -0.023 0.000 2.360 66 K HA -0.080 4.240 4.320 0.001 0.000 0.201 66 K C 1.878 178.442 176.600 -0.060 0.000 1.046 66 K CA 0.768 57.018 56.287 -0.061 0.000 0.945 66 K CB 0.185 32.603 32.500 -0.137 0.000 0.750 66 K HN 0.085 nan 8.250 nan 0.000 0.464 67 V N 0.965 120.856 119.914 -0.039 0.000 2.374 67 V HA -0.157 3.963 4.120 0.001 0.000 0.241 67 V C 2.063 178.251 176.094 0.156 0.000 1.034 67 V CA 0.916 63.235 62.300 0.031 0.000 1.037 67 V CB -0.125 31.729 31.823 0.051 0.000 0.682 67 V HN 0.251 nan 8.190 nan 0.000 0.463 68 L N 0.042 121.401 121.223 0.227 0.000 2.201 68 L HA -0.125 4.216 4.340 0.001 0.000 0.212 68 L C 2.182 179.270 176.870 0.364 0.000 1.105 68 L CA 1.793 56.875 54.840 0.403 0.000 0.775 68 L CB -1.357 40.902 42.059 0.332 0.000 0.913 68 L HN 0.383 nan 8.230 nan 0.000 0.440 69 D N -0.501 120.026 120.400 0.212 0.000 2.092 69 D HA -0.141 4.499 4.640 0.001 0.000 0.193 69 D C 2.276 178.679 176.300 0.172 0.000 0.994 69 D CA 1.479 55.577 54.000 0.163 0.000 0.828 69 D CB 0.132 40.982 40.800 0.084 0.000 0.963 69 D HN 0.162 nan 8.370 nan 0.000 0.450 70 S N -0.328 115.469 115.700 0.162 0.000 2.399 70 S HA -0.111 4.360 4.470 0.001 0.000 0.231 70 S C 1.876 176.666 174.600 0.315 0.000 1.022 70 S CA 0.384 58.680 58.200 0.160 0.000 0.983 70 S CB -0.342 62.962 63.200 0.173 0.000 0.803 70 S HN 0.336 nan 8.310 nan 0.000 0.480 71 F N 1.500 121.557 119.950 0.179 0.000 2.206 71 F HA -0.116 4.411 4.527 0.001 0.000 0.298 71 F C 2.542 178.386 175.800 0.073 0.000 1.090 71 F CA 0.401 58.506 58.000 0.175 0.000 1.323 71 F CB 0.054 39.161 39.000 0.178 0.000 1.028 71 F HN 0.185 nan 8.300 nan 0.000 0.492 72 S N 0.343 116.241 115.700 0.330 0.000 2.345 72 S HA -0.228 4.243 4.470 0.001 0.000 0.220 72 S C 1.473 176.113 174.600 0.068 0.000 1.031 72 S CA 1.420 59.760 58.200 0.233 0.000 0.996 72 S CB -0.577 62.855 63.200 0.386 0.000 0.882 72 S HN 0.371 nan 8.310 nan 0.000 0.445 73 N N 1.130 119.852 118.700 0.038 0.000 2.096 73 N HA -0.147 4.594 4.740 0.001 0.000 0.195 73 N C 1.634 177.019 175.510 -0.208 0.000 1.017 73 N CA 1.622 54.597 53.050 -0.125 0.000 0.870 73 N CB -0.709 37.666 38.487 -0.187 0.000 1.024 73 N HN 0.408 nan 8.380 nan 0.000 0.434 74 G N -0.192 108.543 108.800 -0.108 0.000 2.442 74 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 74 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 74 G C 0.897 175.762 174.900 -0.059 0.000 1.141 74 G CA 0.575 45.643 45.100 -0.053 0.000 0.763 74 G HN 0.241 nan 8.290 nan 0.000 0.554 75 M N 0.610 120.130 119.600 -0.133 0.000 2.964 75 M HA 0.200 4.681 4.480 0.001 0.000 0.195 75 M C 0.952 177.214 176.300 -0.064 0.000 1.214 75 M CA 0.814 55.993 55.300 -0.202 0.000 1.151 75 M CB -0.791 31.556 32.600 -0.421 0.000 1.747 75 M HN 0.340 nan 8.290 nan 0.000 0.438 76 K N -1.402 119.001 120.400 0.006 0.000 3.056 76 K HA 0.149 4.470 4.320 0.001 0.000 0.231 76 K C 0.592 177.277 176.600 0.141 0.000 2.020 76 K CA -0.247 56.092 56.287 0.088 0.000 1.343 76 K CB 0.414 33.008 32.500 0.156 0.000 2.325 76 K HN 0.366 nan 8.250 nan 0.000 0.513 77 H N 2.940 121.979 119.070 -0.052 0.000 4.635 77 H HA 0.039 4.596 4.556 0.001 0.000 0.197 77 H C 0.873 176.174 175.328 -0.044 0.000 1.041 77 H CA -0.040 55.976 56.048 -0.054 0.000 1.280 77 H CB -0.508 29.206 29.762 -0.081 0.000 1.415 77 H HN 0.056 nan 8.280 nan 0.000 0.875 78 L N 0.408 121.667 121.223 0.061 0.000 2.551 78 L HA -0.079 4.261 4.340 0.001 0.000 0.228 78 L C -0.033 176.845 176.870 0.013 0.000 1.153 78 L CA 0.735 55.586 54.840 0.018 0.000 0.851 78 L CB -0.048 41.994 42.059 -0.029 0.000 0.959 78 L HN 0.305 nan 8.230 nan 0.000 0.451 79 D N 0.357 120.762 120.400 0.009 0.000 2.274 79 D HA 0.137 4.778 4.640 0.001 0.000 0.239 79 D C -0.012 176.298 176.300 0.016 0.000 1.104 79 D CA -0.328 53.673 54.000 0.001 0.000 0.840 79 D CB 0.705 41.492 40.800 -0.021 0.000 1.100 79 D HN 0.014 nan 8.370 nan 0.000 0.477 80 D N 2.660 123.075 120.400 0.025 0.000 2.990 80 D HA -0.181 4.460 4.640 0.001 0.000 0.245 80 D C 0.370 176.711 176.300 0.068 0.000 1.120 80 D CA 0.054 54.074 54.000 0.033 0.000 0.838 80 D CB -0.573 40.231 40.800 0.008 0.000 1.000 80 D HN 0.413 nan 8.370 nan 0.000 0.420 81 L N 1.647 122.942 121.223 0.120 0.000 2.127 81 L HA -0.140 4.201 4.340 0.001 0.000 0.211 81 L C 2.792 179.827 176.870 0.276 0.000 1.089 81 L CA 1.669 56.647 54.840 0.230 0.000 0.757 81 L CB -0.448 41.859 42.059 0.413 0.000 0.899 81 L HN 0.171 nan 8.230 nan 0.000 0.434 82 K N 0.172 120.670 120.400 0.164 0.000 2.107 82 K HA -0.221 4.099 4.320 0.001 0.000 0.211 82 K C 1.988 178.637 176.600 0.082 0.000 1.049 82 K CA 1.784 58.130 56.287 0.099 0.000 0.927 82 K CB -0.407 32.089 32.500 -0.006 0.000 0.714 82 K HN 0.443 nan 8.250 nan 0.000 0.452 83 G N -1.633 107.192 108.800 0.041 0.000 2.576 83 G HA2 -0.093 3.867 3.960 0.001 0.000 0.210 83 G HA3 -0.093 3.867 3.960 0.001 0.000 0.210 83 G C 1.305 176.190 174.900 -0.026 0.000 1.143 83 G CA 0.639 45.748 45.100 0.015 0.000 0.819 83 G HN 0.262 nan 8.290 nan 0.000 0.534 84 T N 1.791 116.292 114.554 -0.089 0.000 2.592 84 T HA -0.213 4.138 4.350 0.001 0.000 0.267 84 T C 2.007 176.490 174.700 -0.363 0.000 1.060 84 T CA 1.697 63.614 62.100 -0.305 0.000 1.167 84 T CB -0.438 68.088 68.868 -0.568 0.000 0.863 84 T HN 0.192 nan 8.240 nan 0.000 0.431 85 F N 1.635 121.569 119.950 -0.027 0.000 2.259 85 F HA 0.220 4.747 4.527 0.001 0.000 0.298 85 F C 2.632 178.413 175.800 -0.032 0.000 1.088 85 F CA 0.085 58.057 58.000 -0.047 0.000 1.358 85 F CB -1.287 37.662 39.000 -0.085 0.000 1.040 85 F HN 0.146 nan 8.300 nan 0.000 0.505 86 A N 0.329 123.221 122.820 0.121 0.000 1.941 86 A HA -0.429 3.891 4.320 0.001 0.000 0.233 86 A C 2.153 179.775 177.584 0.062 0.000 1.649 86 A CA 2.773 54.857 52.037 0.078 0.000 0.726 86 A CB -1.246 17.781 19.000 0.044 0.000 0.843 86 A HN 0.542 nan 8.150 nan 0.000 0.511 87 Q N -1.137 118.689 119.800 0.043 0.000 2.167 87 Q HA 0.022 4.362 4.340 0.001 0.000 0.202 87 Q C 2.131 178.156 176.000 0.041 0.000 0.970 87 Q CA 1.179 56.998 55.803 0.026 0.000 0.855 87 Q CB -0.198 28.545 28.738 0.008 0.000 0.911 87 Q HN 0.765 nan 8.270 nan 0.000 0.438 88 L N -0.215 121.064 121.223 0.094 0.000 2.156 88 L HA -0.117 4.223 4.340 0.001 0.000 0.208 88 L C 2.511 179.476 176.870 0.158 0.000 1.095 88 L CA 0.456 55.385 54.840 0.147 0.000 0.770 88 L CB -0.417 41.792 42.059 0.251 0.000 0.914 88 L HN 0.199 nan 8.230 nan 0.000 0.439 89 S N 0.301 116.054 115.700 0.089 0.000 2.359 89 S HA -0.259 4.212 4.470 0.001 0.000 0.222 89 S C 1.764 176.371 174.600 0.012 0.000 1.038 89 S CA 1.912 60.141 58.200 0.049 0.000 1.051 89 S CB -0.072 63.158 63.200 0.050 0.000 0.944 89 S HN 0.427 nan 8.310 nan 0.000 0.433 90 E N 0.411 120.600 120.200 -0.019 0.000 2.068 90 E HA -0.251 4.100 4.350 0.001 0.000 0.207 90 E C 2.046 178.584 176.600 -0.103 0.000 1.032 90 E CA 1.700 58.058 56.400 -0.070 0.000 0.839 90 E CB -0.457 29.213 29.700 -0.051 0.000 0.758 90 E HN 0.402 nan 8.360 nan 0.000 0.457 91 L N 0.576 121.741 121.223 -0.096 0.000 1.978 91 L HA -0.291 4.050 4.340 0.001 0.000 0.218 91 L C 2.033 178.769 176.870 -0.223 0.000 1.075 91 L CA 2.277 57.003 54.840 -0.189 0.000 0.767 91 L CB -0.569 41.330 42.059 -0.267 0.000 0.890 91 L HN 0.195 nan 8.230 nan 0.000 0.434 92 H N -1.931 117.102 119.070 -0.061 0.000 2.372 92 H HA -0.009 4.548 4.556 0.002 0.000 0.301 92 H C 2.027 177.345 175.328 -0.017 0.000 1.065 92 H CA 1.297 57.350 56.048 0.009 0.000 1.364 92 H CB -0.348 29.541 29.762 0.212 0.000 1.406 92 H HN 0.449 nan 8.280 nan 0.000 0.521 93 C N 0.818 120.120 119.300 0.003 0.000 8.126 93 C HA -0.111 4.350 4.460 0.001 0.000 0.276 93 C C 2.257 176.974 174.990 -0.455 0.000 1.222 93 C CA 0.649 59.359 59.018 -0.513 0.000 2.019 93 C CB -0.636 26.616 27.740 -0.813 0.000 1.781 93 C HN 0.560 nan 8.230 nan 0.000 0.289 94 D N 0.666 120.816 120.400 -0.417 0.000 2.472 94 D HA -0.229 4.412 4.640 0.001 0.000 0.194 94 D C 1.944 177.927 176.300 -0.528 0.000 1.023 94 D CA 2.020 55.822 54.000 -0.329 0.000 0.869 94 D CB -0.368 40.312 40.800 -0.201 0.000 0.997 94 D HN 0.387 nan 8.370 nan 0.000 0.463 95 K N -0.446 119.724 120.400 -0.384 0.000 2.021 95 K HA 0.146 4.467 4.320 0.001 0.000 0.205 95 K C 2.027 178.388 176.600 -0.398 0.000 1.047 95 K CA 0.698 56.791 56.287 -0.324 0.000 0.943 95 K CB -0.125 32.262 32.500 -0.189 0.000 0.725 95 K HN 0.132 nan 8.250 nan 0.000 0.439 96 L N -0.773 120.253 121.223 -0.328 0.000 2.477 96 L HA 0.073 4.414 4.340 0.001 0.000 0.220 96 L C 0.043 176.890 176.870 -0.038 0.000 1.106 96 L CA 0.132 54.864 54.840 -0.180 0.000 0.851 96 L CB -0.235 41.682 42.059 -0.237 0.000 0.994 96 L HN 0.422 nan 8.230 nan 0.000 0.462 97 H N -1.834 117.274 119.070 0.063 0.000 3.366 97 H HA -0.126 4.430 4.556 0.001 0.000 0.233 97 H C 0.448 175.882 175.328 0.177 0.000 1.102 97 H CA 0.497 56.652 56.048 0.178 0.000 1.184 97 H CB -2.112 27.768 29.762 0.197 0.000 1.216 97 H HN 0.097 nan 8.280 nan 0.000 0.317 98 V N 1.925 121.797 119.914 -0.069 0.000 2.583 98 V HA -0.133 3.988 4.120 0.001 0.000 0.302 98 V C 1.208 177.195 176.094 -0.178 0.000 1.033 98 V CA 0.873 62.933 62.300 -0.401 0.000 1.194 98 V CB 0.250 31.798 31.823 -0.457 0.000 0.879 98 V HN 0.278 nan 8.190 nan 0.000 0.482 99 D N 7.808 128.089 120.400 -0.197 0.000 2.425 99 D HA 0.127 4.767 4.640 0.001 0.000 0.247 99 D C -0.947 174.915 176.300 -0.730 0.000 1.147 99 D CA -1.255 52.515 54.000 -0.384 0.000 0.879 99 D CB 1.243 41.912 40.800 -0.219 0.000 1.179 99 D HN 0.317 nan 8.370 nan 0.000 0.456 100 P HA -0.170 nan 4.420 nan 0.000 0.221 100 P C 0.886 177.892 177.300 -0.490 0.000 1.145 100 P CA 0.873 63.482 63.100 -0.818 0.000 0.795 100 P CB 0.310 31.761 31.700 -0.415 0.000 0.775 101 E N -0.031 119.963 120.200 -0.343 0.000 2.274 101 E HA -0.115 4.235 4.350 0.001 0.000 0.194 101 E C 1.886 178.386 176.600 -0.165 0.000 0.996 101 E CA 0.732 57.024 56.400 -0.181 0.000 0.840 101 E CB -0.538 29.082 29.700 -0.133 0.000 0.772 101 E HN 0.084 nan 8.360 nan 0.000 0.491 102 N N -0.136 118.416 118.700 -0.247 0.000 2.244 102 N HA -0.132 4.608 4.740 0.001 0.000 0.183 102 N C 1.252 176.735 175.510 -0.044 0.000 1.016 102 N CA 0.819 53.800 53.050 -0.116 0.000 0.866 102 N CB -0.258 38.227 38.487 -0.003 0.000 0.980 102 N HN 0.213 nan 8.380 nan 0.000 0.430 103 F N 1.650 121.531 119.950 -0.114 0.000 2.120 103 F HA -0.120 4.407 4.527 0.000 0.000 0.300 103 F C 2.333 178.056 175.800 -0.128 0.000 1.095 103 F CA 0.780 58.682 58.000 -0.163 0.000 1.249 103 F CB -0.843 38.046 39.000 -0.184 0.000 0.995 103 F HN 0.017 nan 8.300 nan 0.000 0.480 104 K N 0.048 120.497 120.400 0.082 0.000 2.217 104 K HA -0.057 4.264 4.320 0.001 0.000 0.202 104 K C 2.081 178.678 176.600 -0.005 0.000 1.051 104 K CA 0.503 56.812 56.287 0.037 0.000 0.952 104 K CB -0.129 32.382 32.500 0.019 0.000 0.736 104 K HN 0.238 nan 8.250 nan 0.000 0.453 105 L N 0.120 121.289 121.223 -0.089 0.000 2.023 105 L HA -0.173 4.168 4.340 0.001 0.000 0.205 105 L C 2.249 179.079 176.870 -0.068 0.000 1.073 105 L CA 0.558 55.263 54.840 -0.224 0.000 0.745 105 L CB -0.476 41.215 42.059 -0.614 0.000 0.900 105 L HN 0.182 nan 8.230 nan 0.000 0.435 106 L N 0.653 121.859 121.223 -0.027 0.000 2.012 106 L HA -0.127 4.214 4.340 0.001 0.000 0.210 106 L C 2.431 179.340 176.870 0.066 0.000 1.073 106 L CA 2.221 57.081 54.840 0.033 0.000 0.748 106 L CB -1.272 40.802 42.059 0.025 0.000 0.891 106 L HN 0.204 nan 8.230 nan 0.000 0.431 107 G N -1.257 107.574 108.800 0.052 0.000 2.475 107 G HA2 -0.350 3.611 3.960 0.001 0.000 0.220 107 G HA3 -0.350 3.611 3.960 0.001 0.000 0.220 107 G C 1.304 176.310 174.900 0.176 0.000 1.125 107 G CA 1.291 46.469 45.100 0.130 0.000 0.755 107 G HN 0.538 nan 8.290 nan 0.000 0.565 108 N N -0.628 118.149 118.700 0.130 0.000 2.409 108 N HA 0.073 4.813 4.740 0.001 0.000 0.174 108 N C 2.063 177.655 175.510 0.137 0.000 1.037 108 N CA 0.349 53.483 53.050 0.141 0.000 0.898 108 N CB 0.153 38.716 38.487 0.126 0.000 1.010 108 N HN 0.171 nan 8.380 nan 0.000 0.445 109 V N 0.986 120.983 119.914 0.138 0.000 2.343 109 V HA -0.156 3.965 4.120 0.001 0.000 0.247 109 V C 2.169 178.312 176.094 0.080 0.000 1.051 109 V CA 1.162 63.535 62.300 0.121 0.000 1.036 109 V CB -0.509 31.399 31.823 0.142 0.000 0.654 109 V HN 0.268 nan 8.190 nan 0.000 0.451 110 L N -0.015 121.282 121.223 0.122 0.000 2.046 110 L HA -0.084 4.257 4.340 0.001 0.000 0.208 110 L C 2.340 179.241 176.870 0.053 0.000 1.077 110 L CA 1.761 56.680 54.840 0.132 0.000 0.747 110 L CB -0.553 41.705 42.059 0.332 0.000 0.896 110 L HN 0.102 nan 8.230 nan 0.000 0.432 111 V N -0.399 119.579 119.914 0.105 0.000 2.407 111 V HA -0.262 3.859 4.120 0.001 0.000 0.248 111 V C 2.590 178.659 176.094 -0.042 0.000 1.055 111 V CA 1.689 64.037 62.300 0.080 0.000 1.049 111 V CB -0.505 31.454 31.823 0.227 0.000 0.662 111 V HN 0.548 nan 8.190 nan 0.000 0.455 112 V N -2.224 117.686 119.914 -0.006 0.000 2.453 112 V HA -0.111 4.010 4.120 0.001 0.000 0.247 112 V C 2.245 178.258 176.094 -0.135 0.000 1.048 112 V CA 1.627 63.902 62.300 -0.042 0.000 1.049 112 V CB -0.961 30.871 31.823 0.014 0.000 0.672 112 V HN 0.313 nan 8.190 nan 0.000 0.457 113 V N 0.591 120.415 119.914 -0.150 0.000 2.469 113 V HA -0.222 3.899 4.120 0.001 0.000 0.251 113 V C 2.488 178.336 176.094 -0.410 0.000 1.064 113 V CA 2.040 64.186 62.300 -0.257 0.000 1.066 113 V CB -0.879 30.793 31.823 -0.251 0.000 0.667 113 V HN 0.454 nan 8.190 nan 0.000 0.461 114 L N 0.179 121.122 121.223 -0.467 0.000 1.913 114 L HA -0.106 4.235 4.340 0.001 0.000 0.217 114 L C 2.864 179.289 176.870 -0.742 0.000 1.086 114 L CA 1.559 55.956 54.840 -0.737 0.000 0.772 114 L CB -1.239 40.220 42.059 -1.001 0.000 0.887 114 L HN 0.297 nan 8.230 nan 0.000 0.432 115 A N 0.219 122.416 122.820 -1.037 0.000 1.941 115 A HA -0.406 3.915 4.320 0.001 0.000 0.233 115 A C 2.352 179.878 177.584 -0.096 0.000 1.649 115 A CA 3.037 54.865 52.037 -0.348 0.000 0.726 115 A CB -1.140 17.842 19.000 -0.030 0.000 0.843 115 A HN 0.534 nan 8.150 nan 0.000 0.511 116 R N -2.088 118.348 120.500 -0.106 0.000 2.083 116 R HA -0.217 4.123 4.340 0.001 0.000 0.237 116 R C 2.191 178.522 176.300 0.052 0.000 1.137 116 R CA 2.119 58.214 56.100 -0.008 0.000 0.951 116 R CB -0.410 29.886 30.300 -0.006 0.000 0.851 116 R HN 0.696 nan 8.270 nan 0.000 0.434 117 H N -0.729 118.211 119.070 -0.216 0.000 2.284 117 H HA -0.033 4.523 4.556 0.001 0.000 0.304 117 H C 2.018 177.263 175.328 -0.138 0.000 1.069 117 H CA 1.790 57.692 56.048 -0.244 0.000 1.327 117 H CB -0.303 29.204 29.762 -0.425 0.000 1.387 117 H HN 0.309 nan 8.280 nan 0.000 0.498 118 H N -0.375 118.713 119.070 0.030 0.000 2.512 118 H HA 0.098 4.655 4.556 0.001 0.000 0.279 118 H C 1.850 177.284 175.328 0.176 0.000 0.999 118 H CA 0.698 56.816 56.048 0.117 0.000 1.283 118 H CB -0.411 29.549 29.762 0.330 0.000 1.421 118 H HN 0.536 nan 8.280 nan 0.000 0.554 119 G N 0.955 109.906 108.800 0.251 0.000 2.704 119 G HA2 -0.471 3.489 3.960 0.001 0.000 0.344 119 G HA3 -0.471 3.489 3.960 0.001 0.000 0.344 119 G C 1.836 176.868 174.900 0.220 0.000 1.200 119 G CA 2.525 47.739 45.100 0.190 0.000 0.962 119 G HN 0.511 nan 8.290 nan 0.000 0.552 120 S N 0.269 116.065 115.700 0.159 0.000 2.365 120 S HA -0.140 4.331 4.470 0.001 0.000 0.225 120 S C 1.875 176.566 174.600 0.152 0.000 1.039 120 S CA 2.112 60.390 58.200 0.129 0.000 1.033 120 S CB -0.475 62.779 63.200 0.090 0.000 0.887 120 S HN 0.703 nan 8.310 nan 0.000 0.447 121 E N -0.020 120.302 120.200 0.204 0.000 2.268 121 E HA 0.014 4.365 4.350 0.001 0.000 0.195 121 E C -0.257 176.476 176.600 0.221 0.000 0.995 121 E CA 0.271 56.802 56.400 0.218 0.000 0.836 121 E CB -0.074 29.804 29.700 0.297 0.000 0.763 121 E HN 0.510 nan 8.360 nan 0.000 0.491 122 F N 2.498 122.537 119.950 0.148 0.000 2.619 122 F HA 0.014 4.542 4.527 0.001 0.000 0.350 122 F C 0.605 176.419 175.800 0.023 0.000 1.259 122 F CA -0.234 57.822 58.000 0.092 0.000 1.204 122 F CB -0.210 38.914 39.000 0.207 0.000 1.556 122 F HN -0.237 nan 8.300 nan 0.000 0.650 123 T N 2.502 116.936 114.554 -0.200 0.000 2.860 123 T HA 0.206 4.557 4.350 0.001 0.000 0.299 123 T C -1.576 173.011 174.700 -0.189 0.000 1.045 123 T CA -1.496 60.518 62.100 -0.143 0.000 1.071 123 T CB 1.396 70.180 68.868 -0.140 0.000 0.985 123 T HN 0.231 nan 8.240 nan 0.000 0.537 124 P HA -0.058 nan 4.420 nan 0.000 0.216 124 P C 1.670 178.903 177.300 -0.111 0.000 1.153 124 P CA 0.635 63.690 63.100 -0.076 0.000 0.858 124 P CB 0.005 31.686 31.700 -0.031 0.000 0.789 125 L N -1.392 119.762 121.223 -0.115 0.000 1.948 125 L HA -0.171 4.169 4.340 0.001 0.000 0.212 125 L C 2.246 179.012 176.870 -0.174 0.000 1.074 125 L CA 1.340 56.110 54.840 -0.116 0.000 0.753 125 L CB -1.246 40.757 42.059 -0.094 0.000 0.888 125 L HN -0.114 nan 8.230 nan 0.000 0.432 126 L N -0.117 120.958 121.223 -0.247 0.000 2.058 126 L HA -0.385 3.956 4.340 0.001 0.000 0.226 126 L C 2.546 179.217 176.870 -0.332 0.000 1.089 126 L CA 2.157 56.791 54.840 -0.343 0.000 0.799 126 L CB -1.110 40.616 42.059 -0.555 0.000 0.900 126 L HN 0.523 nan 8.230 nan 0.000 0.442 127 Q N -1.463 118.055 119.800 -0.471 0.000 2.234 127 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 127 Q C 2.021 178.001 176.000 -0.034 0.000 0.980 127 Q CA 1.616 57.213 55.803 -0.343 0.000 0.869 127 Q CB -0.028 28.539 28.738 -0.285 0.000 0.912 127 Q HN 0.668 nan 8.270 nan 0.000 0.436 128 A N 1.089 123.875 122.820 -0.056 0.000 1.902 128 A HA -0.206 4.114 4.320 0.001 0.000 0.217 128 A C 1.811 179.388 177.584 -0.010 0.000 1.181 128 A CA 1.428 53.457 52.037 -0.013 0.000 0.623 128 A CB -0.391 18.590 19.000 -0.032 0.000 0.818 128 A HN 0.403 nan 8.150 nan 0.000 0.443 129 E N -0.219 119.944 120.200 -0.060 0.000 2.035 129 E HA -0.247 4.103 4.350 0.001 0.000 0.204 129 E C 1.749 178.283 176.600 -0.111 0.000 1.025 129 E CA 1.564 57.886 56.400 -0.130 0.000 0.835 129 E CB -0.849 28.719 29.700 -0.220 0.000 0.764 129 E HN 0.666 nan 8.360 nan 0.000 0.457 130 F N 1.682 121.627 119.950 -0.008 0.000 2.102 130 F HA -0.178 4.349 4.527 0.001 0.000 0.298 130 F C 2.731 178.581 175.800 0.084 0.000 1.105 130 F CA 1.201 59.243 58.000 0.071 0.000 1.239 130 F CB -0.450 38.687 39.000 0.229 0.000 0.991 130 F HN -0.033 nan 8.300 nan 0.000 0.474 131 Q N 0.848 120.809 119.800 0.268 0.000 2.182 131 Q HA -0.263 4.077 4.340 0.001 0.000 0.213 131 Q C 2.093 178.158 176.000 0.108 0.000 1.000 131 Q CA 1.736 57.641 55.803 0.169 0.000 0.889 131 Q CB -0.580 28.229 28.738 0.119 0.000 0.932 131 Q HN 0.443 nan 8.270 nan 0.000 0.415 132 K N -0.419 120.013 120.400 0.054 0.000 2.057 132 K HA -0.054 4.267 4.320 0.001 0.000 0.206 132 K C 2.218 178.830 176.600 0.020 0.000 1.050 132 K CA 1.219 57.516 56.287 0.017 0.000 0.935 132 K CB -0.119 32.366 32.500 -0.026 0.000 0.715 132 K HN 0.057 nan 8.250 nan 0.000 0.439 133 V N 1.895 121.804 119.914 -0.007 0.000 2.223 133 V HA -0.247 3.874 4.120 0.001 0.000 0.244 133 V C 2.552 178.714 176.094 0.114 0.000 1.045 133 V CA 2.030 64.331 62.300 0.002 0.000 1.000 133 V CB -0.944 30.812 31.823 -0.111 0.000 0.635 133 V HN 0.215 nan 8.190 nan 0.000 0.445 134 V N 0.123 120.158 119.914 0.201 0.000 2.370 134 V HA -0.297 3.824 4.120 0.001 0.000 0.252 134 V C 2.482 178.653 176.094 0.130 0.000 1.068 134 V CA 2.315 64.774 62.300 0.265 0.000 1.061 134 V CB -1.684 30.314 31.823 0.292 0.000 0.656 134 V HN 0.438 nan 8.190 nan 0.000 0.455 135 A N 1.271 124.151 122.820 0.101 0.000 1.902 135 A HA 0.056 4.377 4.320 0.001 0.000 0.217 135 A C 2.446 180.055 177.584 0.042 0.000 1.181 135 A CA 2.140 54.217 52.037 0.066 0.000 0.623 135 A CB -1.562 17.474 19.000 0.060 0.000 0.818 135 A HN 0.763 nan 8.150 nan 0.000 0.443 136 G N -0.500 108.327 108.800 0.045 0.000 2.433 136 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 136 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 136 G C 1.547 176.441 174.900 -0.009 0.000 1.186 136 G CA 1.272 46.394 45.100 0.037 0.000 0.779 136 G HN 0.304 nan 8.290 nan 0.000 0.543 137 V N 1.745 121.639 119.914 -0.033 0.000 2.252 137 V HA -0.206 3.915 4.120 0.001 0.000 0.249 137 V C 3.382 179.197 176.094 -0.464 0.000 1.056 137 V CA 2.302 64.398 62.300 -0.340 0.000 1.022 137 V CB -1.046 30.634 31.823 -0.238 0.000 0.641 137 V HN 0.501 nan 8.190 nan 0.000 0.445 138 A N 0.133 122.808 122.820 -0.242 0.000 1.883 138 A HA -0.293 4.028 4.320 0.001 0.000 0.217 138 A C 2.022 179.571 177.584 -0.058 0.000 1.186 138 A CA 2.422 54.368 52.037 -0.152 0.000 0.624 138 A CB -0.857 18.148 19.000 0.008 0.000 0.822 138 A HN 0.590 nan 8.150 nan 0.000 0.444 139 N N 0.058 118.760 118.700 0.003 0.000 2.223 139 N HA -0.060 4.680 4.740 0.001 0.000 0.185 139 N C 1.722 177.275 175.510 0.071 0.000 1.016 139 N CA 1.414 54.518 53.050 0.090 0.000 0.863 139 N CB -0.430 38.116 38.487 0.098 0.000 0.983 139 N HN 0.491 nan 8.380 nan 0.000 0.429 140 A N -0.015 122.782 122.820 -0.038 0.000 1.898 140 A HA -0.012 4.309 4.320 0.001 0.000 0.216 140 A C 1.971 179.513 177.584 -0.070 0.000 1.181 140 A CA 0.842 52.867 52.037 -0.020 0.000 0.620 140 A CB -0.561 18.459 19.000 0.034 0.000 0.819 140 A HN 0.195 nan 8.150 nan 0.000 0.442 141 L N -0.891 120.143 121.223 -0.315 0.000 2.549 141 L HA 0.089 4.430 4.340 0.001 0.000 0.229 141 L C 1.291 178.126 176.870 -0.058 0.000 1.158 141 L CA 1.297 55.852 54.840 -0.476 0.000 0.842 141 L CB -0.100 41.106 42.059 -1.420 0.000 0.952 141 L HN 0.359 nan 8.230 nan 0.000 0.452 142 A N -2.629 120.263 122.820 0.120 0.000 3.159 142 A HA 0.347 4.667 4.320 0.001 0.000 0.330 142 A C 0.251 177.850 177.584 0.026 0.000 1.032 142 A CA -0.337 51.804 52.037 0.173 0.000 0.841 142 A CB -0.409 18.698 19.000 0.179 0.000 1.093 142 A HN 0.290 nan 8.150 nan 0.000 0.478 143 H N -0.001 119.076 119.070 0.011 0.000 3.058 143 H HA 0.253 4.809 4.556 0.001 0.000 0.258 143 H C 1.894 177.249 175.328 0.045 0.000 1.015 143 H CA 0.584 56.673 56.048 0.069 0.000 1.210 143 H CB 0.447 30.265 29.762 0.094 0.000 1.481 143 H HN 0.464 nan 8.280 nan 0.000 0.492 144 R N -0.516 119.994 120.500 0.015 0.000 2.115 144 R HA -0.082 4.259 4.340 0.001 0.000 0.226 144 R C 1.131 177.347 176.300 -0.139 0.000 1.100 144 R CA 0.902 56.956 56.100 -0.077 0.000 0.980 144 R CB -0.292 29.943 30.300 -0.108 0.000 0.875 144 R HN 0.366 nan 8.270 nan 0.000 0.445 145 Y N 0.399 120.635 120.300 -0.106 0.000 2.089 145 Y HA -0.134 4.417 4.550 0.001 0.000 0.282 145 Y C 1.389 177.234 175.900 -0.092 0.000 1.139 145 Y CA 1.097 59.119 58.100 -0.130 0.000 1.123 145 Y CB -0.666 37.658 38.460 -0.227 0.000 0.980 145 Y HN 0.180 nan 8.280 nan 0.000 0.493 146 H N 0.000 119.116 119.070 0.076 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 146 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496