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 1b93_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 E N 1.458 121.697 120.200 0.065 0.000 2.392 2 E HA 0.593 4.943 4.350 0.000 0.000 0.264 2 E C -1.188 175.432 176.600 0.034 0.000 1.024 2 E CA 0.133 56.562 56.400 0.050 0.000 0.903 2 E CB 0.526 30.267 29.700 0.068 0.000 0.963 2 E HN 0.470 nan 8.360 nan 0.000 0.432 3 L N 1.534 122.772 121.223 0.026 0.000 2.301 3 L HA 0.732 5.072 4.340 0.000 0.000 0.264 3 L C 0.212 177.105 176.870 0.038 0.000 1.016 3 L CA -0.688 54.165 54.840 0.022 0.000 0.821 3 L CB 2.266 44.330 42.059 0.007 0.000 1.346 3 L HN 0.532 nan 8.230 nan 0.000 0.429 4 T N -1.058 113.526 114.554 0.049 0.000 2.645 4 T HA 0.608 4.958 4.350 0.000 0.000 0.300 4 T C -1.180 173.555 174.700 0.058 0.000 1.210 4 T CA -0.091 62.042 62.100 0.055 0.000 1.034 4 T CB 1.822 70.733 68.868 0.072 0.000 1.537 4 T HN 0.808 nan 8.240 nan 0.000 0.492 5 T N -0.123 114.463 114.554 0.054 0.000 2.926 5 T HA 0.851 5.201 4.350 0.000 0.000 0.289 5 T C -0.639 174.094 174.700 0.056 0.000 1.054 5 T CA -0.960 61.171 62.100 0.051 0.000 1.015 5 T CB 1.816 70.704 68.868 0.033 0.000 1.167 5 T HN 0.896 nan 8.240 nan 0.000 0.526 6 R N -0.306 120.224 120.500 0.050 0.000 2.680 6 R HA 0.587 4.927 4.340 0.000 0.000 0.269 6 R C -1.644 174.671 176.300 0.025 0.000 1.026 6 R CA -0.628 55.495 56.100 0.039 0.000 0.889 6 R CB 1.756 32.086 30.300 0.050 0.000 1.241 6 R HN 0.689 nan 8.270 nan 0.000 0.463 7 T N 4.193 118.755 114.554 0.014 0.000 2.767 7 T HA 0.354 4.704 4.350 0.000 0.000 0.284 7 T C -0.027 174.678 174.700 0.008 0.000 0.973 7 T CA -0.590 61.515 62.100 0.009 0.000 0.996 7 T CB 0.708 69.579 68.868 0.006 0.000 0.927 7 T HN 0.304 nan 8.240 nan 0.000 0.456 8 L N 6.440 127.666 121.223 0.004 0.000 2.281 8 L HA 0.327 4.667 4.340 0.000 0.000 0.285 8 L C -1.747 175.125 176.870 0.004 0.000 1.074 8 L CA -2.106 52.735 54.840 0.001 0.000 0.817 8 L CB 0.689 42.738 42.059 -0.017 0.000 1.168 8 L HN 0.334 nan 8.230 nan 0.000 0.434 9 P HA 0.022 nan 4.420 nan 0.000 0.272 9 P C 0.237 177.542 177.300 0.009 0.000 1.230 9 P CA -0.251 62.866 63.100 0.029 0.000 0.788 9 P CB 1.072 32.813 31.700 0.068 0.000 0.949 10 A N 2.537 125.363 122.820 0.010 0.000 1.940 10 A HA -0.166 4.154 4.320 0.000 0.000 0.219 10 A C 1.560 179.158 177.584 0.024 0.000 1.176 10 A CA 1.224 53.270 52.037 0.015 0.000 0.631 10 A CB -0.722 18.283 19.000 0.008 0.000 0.814 10 A HN 0.535 nan 8.150 nan 0.000 0.446 11 R N 1.336 121.827 120.500 -0.015 0.000 2.235 11 R HA 0.190 4.530 4.340 0.000 0.000 0.338 11 R C -0.697 175.611 176.300 0.014 0.000 1.087 11 R CA -0.331 55.736 56.100 -0.054 0.000 0.948 11 R CB 0.330 30.557 30.300 -0.121 0.000 1.099 11 R HN 0.207 nan 8.270 nan 0.000 0.483 12 K N 2.883 123.434 120.400 0.253 0.000 2.237 12 K HA 0.124 4.444 4.320 0.000 0.000 0.270 12 K C -0.346 176.220 176.600 -0.056 0.000 1.015 12 K CA -0.380 55.914 56.287 0.010 0.000 0.949 12 K CB 0.933 33.274 32.500 -0.264 0.000 0.976 12 K HN 0.590 nan 8.250 nan 0.000 0.472 13 H N 2.843 121.961 119.070 0.080 0.000 2.690 13 H HA 0.278 4.834 4.556 0.000 0.000 0.289 13 H C -0.071 175.310 175.328 0.088 0.000 1.089 13 H CA -0.337 55.804 56.048 0.154 0.000 1.299 13 H CB 0.276 30.060 29.762 0.037 0.000 1.405 13 H HN 0.295 nan 8.280 nan 0.000 0.463 14 I N 2.501 123.226 120.570 0.259 0.000 2.339 14 I HA 0.313 4.483 4.170 0.000 0.000 0.290 14 I C 0.424 176.675 176.117 0.224 0.000 0.994 14 I CA -0.726 60.694 61.300 0.199 0.000 1.191 14 I CB 1.506 39.636 38.000 0.217 0.000 1.343 14 I HN 0.480 nan 8.210 nan 0.000 0.458 15 A N 8.047 130.925 122.820 0.097 0.000 2.289 15 A HA 0.752 5.072 4.320 0.000 0.000 0.298 15 A C -0.548 177.046 177.584 0.016 0.000 1.208 15 A CA -0.398 51.674 52.037 0.059 0.000 0.845 15 A CB 0.287 19.253 19.000 -0.057 0.000 1.125 15 A HN 0.720 nan 8.150 nan 0.000 0.517 16 L N 3.680 124.921 121.223 0.030 0.000 2.294 16 L HA 0.551 4.892 4.340 0.000 0.000 0.283 16 L C -0.896 175.947 176.870 -0.045 0.000 1.015 16 L CA -0.634 54.188 54.840 -0.031 0.000 0.831 16 L CB 1.527 43.606 42.059 0.033 0.000 1.217 16 L HN 0.406 nan 8.230 nan 0.000 0.420 17 V N 2.245 122.108 119.914 -0.084 0.000 2.588 17 V HA 0.896 5.016 4.120 0.000 0.000 0.304 17 V C -0.201 175.984 176.094 0.152 0.000 1.042 17 V CA -0.488 61.791 62.300 -0.036 0.000 0.877 17 V CB 1.759 33.381 31.823 -0.335 0.000 0.996 17 V HN 0.833 nan 8.190 nan 0.000 0.425 18 A N 2.678 125.626 122.820 0.215 0.000 2.549 18 A HA 0.758 5.079 4.320 0.000 0.000 0.297 18 A C -0.969 176.850 177.584 0.391 0.000 1.061 18 A CA -0.621 51.592 52.037 0.293 0.000 0.690 18 A CB 1.146 20.279 19.000 0.221 0.000 1.287 18 A HN 0.940 nan 8.150 nan 0.000 0.402 19 H N 0.569 119.836 119.070 0.327 0.000 2.551 19 H HA 0.105 4.661 4.556 0.000 0.000 0.358 19 H C 0.246 175.694 175.328 0.200 0.000 1.151 19 H CA -0.731 55.491 56.048 0.290 0.000 1.374 19 H CB 1.092 31.032 29.762 0.296 0.000 1.473 19 H HN 0.783 nan 8.280 nan 0.000 0.574 20 D N 1.122 121.677 120.400 0.258 0.000 2.192 20 D HA -0.209 4.431 4.640 0.000 0.000 0.189 20 D C 1.483 177.785 176.300 0.005 0.000 1.007 20 D CA 1.807 55.849 54.000 0.070 0.000 0.859 20 D CB -0.331 40.435 40.800 -0.056 0.000 0.936 20 D HN 0.634 nan 8.370 nan 0.000 0.447 21 H N -1.628 117.525 119.070 0.139 0.000 2.563 21 H HA 0.128 4.685 4.556 0.000 0.000 0.272 21 H C 1.288 176.673 175.328 0.095 0.000 1.005 21 H CA 0.372 56.478 56.048 0.096 0.000 1.171 21 H CB 0.132 29.936 29.762 0.071 0.000 1.351 21 H HN 0.153 nan 8.280 nan 0.000 0.602 22 C N -0.593 118.842 119.300 0.226 0.000 3.243 22 C HA 0.166 4.626 4.460 0.000 0.000 0.286 22 C C 2.202 177.324 174.990 0.219 0.000 1.373 22 C CA -0.675 58.461 59.018 0.196 0.000 1.749 22 C CB -0.099 27.763 27.740 0.204 0.000 2.313 22 C HN 0.387 nan 8.230 nan 0.000 0.644 23 K N 1.253 121.758 120.400 0.175 0.000 2.032 23 K HA -0.137 4.183 4.320 0.000 0.000 0.209 23 K C 2.247 178.937 176.600 0.151 0.000 1.048 23 K CA 1.658 58.037 56.287 0.153 0.000 0.927 23 K CB -0.101 32.461 32.500 0.103 0.000 0.712 23 K HN 0.277 nan 8.250 nan 0.000 0.441 24 Q N -0.230 119.645 119.800 0.124 0.000 2.124 24 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 24 Q C 2.070 178.163 176.000 0.155 0.000 0.977 24 Q CA 1.466 57.338 55.803 0.115 0.000 0.850 24 Q CB -0.187 28.601 28.738 0.082 0.000 0.901 24 Q HN 0.446 nan 8.270 nan 0.000 0.429 25 M N -0.332 119.374 119.600 0.176 0.000 2.086 25 M HA -0.204 4.276 4.480 0.000 0.000 0.261 25 M C 1.972 178.523 176.300 0.418 0.000 1.067 25 M CA 1.238 56.666 55.300 0.213 0.000 1.116 25 M CB -0.086 32.584 32.600 0.117 0.000 1.348 25 M HN 0.248 nan 8.290 nan 0.000 0.407 26 L N 0.583 122.083 121.223 0.461 0.000 2.027 26 L HA -0.204 4.136 4.340 0.000 0.000 0.206 26 L C 2.241 179.317 176.870 0.343 0.000 1.074 26 L CA 1.693 56.774 54.840 0.402 0.000 0.745 26 L CB -0.553 41.611 42.059 0.175 0.000 0.898 26 L HN 0.304 nan 8.230 nan 0.000 0.433 27 M N -0.469 119.275 119.600 0.241 0.000 2.080 27 M HA -0.175 4.305 4.480 0.000 0.000 0.260 27 M C 2.630 179.041 176.300 0.184 0.000 1.068 27 M CA 1.986 57.395 55.300 0.180 0.000 1.109 27 M CB -1.619 31.055 32.600 0.123 0.000 1.342 27 M HN 0.628 nan 8.290 nan 0.000 0.405 28 S N -0.876 114.941 115.700 0.196 0.000 2.383 28 S HA -0.221 4.249 4.470 0.000 0.000 0.229 28 S C 1.830 176.548 174.600 0.196 0.000 1.030 28 S CA 1.228 59.522 58.200 0.155 0.000 1.002 28 S CB -1.056 62.231 63.200 0.145 0.000 0.829 28 S HN 0.638 nan 8.310 nan 0.000 0.467 29 W N 1.938 123.336 121.300 0.163 0.000 2.381 29 W HA 0.027 4.687 4.660 0.000 0.000 0.301 29 W C 2.159 178.802 176.519 0.207 0.000 1.205 29 W CA 1.162 58.644 57.345 0.228 0.000 1.285 29 W CB -0.497 29.178 29.460 0.358 0.000 1.133 29 W HN 0.130 nan 8.180 nan 0.000 0.521 30 V N 0.905 120.962 119.914 0.239 0.000 2.343 30 V HA -0.299 3.821 4.120 0.000 0.000 0.247 30 V C 2.039 178.085 176.094 -0.081 0.000 1.051 30 V CA 2.403 64.727 62.300 0.038 0.000 1.036 30 V CB -0.803 31.109 31.823 0.148 0.000 0.654 30 V HN 0.187 nan 8.190 nan 0.000 0.451 31 E N -0.374 119.804 120.200 -0.037 0.000 2.204 31 E HA -0.161 4.189 4.350 0.000 0.000 0.194 31 E C 2.388 178.890 176.600 -0.162 0.000 0.989 31 E CA 0.699 57.057 56.400 -0.070 0.000 0.824 31 E CB -0.112 29.574 29.700 -0.024 0.000 0.756 31 E HN 0.518 nan 8.360 nan 0.000 0.477 32 R N -0.113 120.223 120.500 -0.274 0.000 2.193 32 R HA 0.000 4.340 4.340 0.000 0.000 0.213 32 R C 0.974 176.848 176.300 -0.709 0.000 1.055 32 R CA 0.737 56.553 56.100 -0.473 0.000 0.995 32 R CB 0.216 30.173 30.300 -0.573 0.000 0.893 32 R HN 0.245 nan 8.270 nan 0.000 0.459 33 H N -0.915 117.929 119.070 -0.376 0.000 2.567 33 H HA 0.077 4.633 4.556 0.000 0.000 0.267 33 H C 0.963 176.136 175.328 -0.258 0.000 1.148 33 H CA -0.149 55.668 56.048 -0.386 0.000 1.031 33 H CB 0.732 30.086 29.762 -0.680 0.000 1.691 33 H HN 0.253 nan 8.280 nan 0.000 0.588 34 Q N 1.917 121.650 119.800 -0.112 0.000 2.062 34 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 34 Q C -0.907 175.079 176.000 -0.024 0.000 0.996 34 Q CA 2.023 57.792 55.803 -0.057 0.000 0.859 34 Q CB -0.353 28.355 28.738 -0.051 0.000 0.920 34 Q HN 0.255 nan 8.270 nan 0.000 0.415 35 P HA -0.184 nan 4.420 nan 0.000 0.216 35 P C 1.435 178.747 177.300 0.020 0.000 1.153 35 P CA 2.354 65.448 63.100 -0.008 0.000 0.858 35 P CB -0.369 31.320 31.700 -0.018 0.000 0.789 36 L N -1.233 120.011 121.223 0.034 0.000 2.131 36 L HA -0.006 4.334 4.340 0.000 0.000 0.206 36 L C 2.515 179.502 176.870 0.195 0.000 1.087 36 L CA 1.649 56.548 54.840 0.098 0.000 0.767 36 L CB -2.239 39.857 42.059 0.061 0.000 0.917 36 L HN -0.049 nan 8.230 nan 0.000 0.441 37 L N -1.066 120.232 121.223 0.125 0.000 2.275 37 L HA -0.182 4.158 4.340 0.000 0.000 0.215 37 L C 2.550 179.512 176.870 0.154 0.000 1.119 37 L CA 1.189 56.139 54.840 0.184 0.000 0.790 37 L CB -0.401 41.700 42.059 0.070 0.000 0.919 37 L HN 0.612 nan 8.230 nan 0.000 0.443 38 E N 0.038 120.282 120.200 0.074 0.000 2.338 38 E HA -0.210 4.140 4.350 0.000 0.000 0.197 38 E C 1.764 178.356 176.600 -0.013 0.000 1.007 38 E CA 0.726 57.141 56.400 0.026 0.000 0.849 38 E CB 0.172 29.874 29.700 0.003 0.000 0.774 38 E HN 0.536 nan 8.360 nan 0.000 0.506 39 Q N -0.756 119.014 119.800 -0.049 0.000 2.360 39 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 39 Q C 0.068 175.796 176.000 -0.454 0.000 0.915 39 Q CA 0.246 55.904 55.803 -0.241 0.000 0.943 39 Q CB 0.462 29.011 28.738 -0.314 0.000 1.064 39 Q HN 0.294 nan 8.270 nan 0.000 0.511 40 H N -0.768 118.311 119.070 0.014 0.000 2.771 40 H HA 0.405 4.961 4.556 0.000 0.000 0.344 40 H C -0.634 174.672 175.328 -0.035 0.000 1.260 40 H CA -0.928 55.112 56.048 -0.014 0.000 1.276 40 H CB 1.629 31.424 29.762 0.054 0.000 1.881 40 H HN -0.194 nan 8.280 nan 0.000 0.615 41 V N 2.961 122.911 119.914 0.059 0.000 2.370 41 V HA 0.218 4.338 4.120 0.000 0.000 0.279 41 V C 0.282 176.447 176.094 0.119 0.000 1.029 41 V CA -0.529 61.774 62.300 0.006 0.000 0.870 41 V CB 0.835 32.608 31.823 -0.084 0.000 0.984 41 V HN 0.307 nan 8.190 nan 0.000 0.451 42 L N 5.357 126.589 121.223 0.015 0.000 2.322 42 L HA 0.640 4.980 4.340 0.000 0.000 0.279 42 L C -1.038 175.758 176.870 -0.124 0.000 1.036 42 L CA -0.636 54.245 54.840 0.069 0.000 0.807 42 L CB 1.253 43.349 42.059 0.061 0.000 1.226 42 L HN 0.493 nan 8.230 nan 0.000 0.433 43 Y N 0.859 121.190 120.300 0.051 0.000 2.512 43 Y HA 0.780 5.330 4.550 0.000 0.000 0.348 43 Y C -0.022 175.887 175.900 0.015 0.000 0.990 43 Y CA -0.825 57.293 58.100 0.030 0.000 1.033 43 Y CB 2.360 40.833 38.460 0.022 0.000 1.259 43 Y HN 0.630 nan 8.280 nan 0.000 0.461 44 A N 0.780 123.678 122.820 0.130 0.000 2.574 44 A HA 0.710 5.030 4.320 0.000 0.000 0.297 44 A C -0.737 176.878 177.584 0.052 0.000 1.062 44 A CA -0.749 51.332 52.037 0.074 0.000 0.686 44 A CB 0.936 19.970 19.000 0.056 0.000 1.285 44 A HN 0.698 nan 8.150 nan 0.000 0.403 45 T N -0.193 114.380 114.554 0.033 0.000 2.928 45 T HA 0.736 5.086 4.350 0.000 0.000 0.284 45 T C 0.983 175.702 174.700 0.032 0.000 1.008 45 T CA 0.506 62.620 62.100 0.023 0.000 1.057 45 T CB 1.195 70.065 68.868 0.004 0.000 1.018 45 T HN 2.678 nan 8.240 nan 0.000 0.493 46 G N 1.965 110.779 108.800 0.022 0.000 2.547 46 G HA2 -0.337 3.623 3.960 0.000 0.000 0.271 46 G HA3 -0.337 3.623 3.960 0.000 0.000 0.271 46 G C 0.982 175.897 174.900 0.024 0.000 1.209 46 G CA 1.060 46.174 45.100 0.023 0.000 0.959 46 G HN 1.848 nan 8.290 nan 0.000 0.563 47 T N -2.605 111.966 114.554 0.028 0.000 3.085 47 T HA 0.138 4.488 4.350 0.000 0.000 0.263 47 T C 2.219 176.939 174.700 0.032 0.000 1.127 47 T CA 2.118 64.233 62.100 0.026 0.000 1.103 47 T CB -0.377 68.505 68.868 0.024 0.000 0.921 47 T HN 0.764 nan 8.240 nan 0.000 0.510 48 T N 1.825 116.404 114.554 0.043 0.000 2.737 48 T HA -0.047 4.303 4.350 0.000 0.000 0.269 48 T C 2.252 176.976 174.700 0.040 0.000 1.040 48 T CA 1.533 63.663 62.100 0.050 0.000 1.142 48 T CB -1.056 67.848 68.868 0.060 0.000 0.861 48 T HN 0.642 nan 8.240 nan 0.000 0.456 49 G N 2.145 110.963 108.800 0.030 0.000 2.476 49 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 49 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 49 G C 1.661 176.570 174.900 0.014 0.000 1.164 49 G CA 0.778 45.889 45.100 0.018 0.000 0.768 49 G HN 0.430 nan 8.290 nan 0.000 0.560 50 N N 0.450 119.158 118.700 0.014 0.000 2.142 50 N HA -0.014 4.726 4.740 0.000 0.000 0.186 50 N C 2.374 177.894 175.510 0.016 0.000 1.023 50 N CA 0.710 53.767 53.050 0.012 0.000 0.852 50 N CB -0.288 38.205 38.487 0.010 0.000 0.998 50 N HN 0.288 nan 8.380 nan 0.000 0.424 51 L N 0.942 122.180 121.223 0.024 0.000 2.042 51 L HA -0.138 4.202 4.340 0.000 0.000 0.210 51 L C 2.265 179.154 176.870 0.030 0.000 1.076 51 L CA 1.003 55.861 54.840 0.029 0.000 0.749 51 L CB -0.403 41.680 42.059 0.040 0.000 0.893 51 L HN 0.108 nan 8.230 nan 0.000 0.432 52 I N -0.391 120.200 120.570 0.034 0.000 2.202 52 I HA -0.280 3.890 4.170 0.000 0.000 0.242 52 I C 2.837 178.966 176.117 0.020 0.000 1.091 52 I CA 1.595 62.915 61.300 0.034 0.000 1.368 52 I CB -0.304 37.721 38.000 0.042 0.000 1.058 52 I HN 0.351 nan 8.210 nan 0.000 0.410 53 S N 1.094 116.802 115.700 0.012 0.000 2.383 53 S HA -0.148 4.323 4.470 0.000 0.000 0.227 53 S C 2.125 176.728 174.600 0.005 0.000 1.026 53 S CA 0.706 58.908 58.200 0.004 0.000 0.981 53 S CB -0.423 62.776 63.200 -0.002 0.000 0.818 53 S HN 0.362 nan 8.310 nan 0.000 0.472 54 R N 1.350 121.854 120.500 0.008 0.000 2.075 54 R HA 0.129 4.469 4.340 0.000 0.000 0.232 54 R C 2.702 179.006 176.300 0.008 0.000 1.126 54 R CA 1.309 57.413 56.100 0.007 0.000 0.963 54 R CB -0.713 29.592 30.300 0.009 0.000 0.858 54 R HN 0.599 nan 8.270 nan 0.000 0.435 55 A N 0.481 123.308 122.820 0.012 0.000 1.975 55 A HA -0.080 4.240 4.320 0.000 0.000 0.215 55 A C 2.018 179.606 177.584 0.006 0.000 1.170 55 A CA 1.618 53.662 52.037 0.011 0.000 0.656 55 A CB -0.114 18.897 19.000 0.019 0.000 0.821 55 A HN 0.456 nan 8.150 nan 0.000 0.449 56 T N -6.429 108.129 114.554 0.006 0.000 2.975 56 T HA 0.426 4.776 4.350 0.000 0.000 0.257 56 T C 1.395 176.094 174.700 -0.001 0.000 1.003 56 T CA 1.106 63.207 62.100 0.001 0.000 0.932 56 T CB 0.399 69.270 68.868 0.004 0.000 1.087 56 T HN 1.656 nan 8.240 nan 0.000 0.512 57 G N 1.872 110.672 108.800 -0.001 0.000 2.184 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 57 G C 0.061 174.958 174.900 -0.006 0.000 0.975 57 G CA 0.410 45.508 45.100 -0.004 0.000 0.642 57 G HN 0.595 nan 8.290 nan 0.000 0.536 58 M N 0.588 120.186 119.600 -0.003 0.000 2.235 58 M HA 0.201 4.681 4.480 0.000 0.000 0.351 58 M C 0.691 176.985 176.300 -0.011 0.000 1.178 58 M CA -0.125 55.172 55.300 -0.005 0.000 1.143 58 M CB 0.689 33.292 32.600 0.005 0.000 1.530 58 M HN 0.282 nan 8.290 nan 0.000 0.461 59 N N 1.062 119.749 118.700 -0.022 0.000 2.514 59 N HA 0.445 5.185 4.740 0.000 0.000 0.277 59 N C -1.618 173.860 175.510 -0.053 0.000 1.126 59 N CA -0.431 52.597 53.050 -0.036 0.000 0.978 59 N CB 0.977 39.438 38.487 -0.042 0.000 1.106 59 N HN 0.297 nan 8.380 nan 0.000 0.461 60 V N 2.325 122.202 119.914 -0.062 0.000 2.789 60 V HA 0.245 4.365 4.120 0.000 0.000 0.311 60 V C -0.703 175.313 176.094 -0.129 0.000 1.073 60 V CA -1.011 61.235 62.300 -0.089 0.000 0.921 60 V CB 1.940 33.742 31.823 -0.035 0.000 1.009 60 V HN 0.694 nan 8.190 nan 0.000 0.426 61 N N 2.716 121.267 118.700 -0.248 0.000 2.401 61 N HA 0.537 5.277 4.740 0.000 0.000 0.255 61 N C -0.006 175.457 175.510 -0.078 0.000 1.110 61 N CA -0.031 52.875 53.050 -0.240 0.000 0.949 61 N CB 1.157 39.296 38.487 -0.580 0.000 1.110 61 N HN 0.949 nan 8.380 nan 0.000 0.490 62 A N 2.919 125.721 122.820 -0.030 0.000 2.327 62 A HA 0.645 4.965 4.320 0.000 0.000 0.283 62 A C -0.034 177.568 177.584 0.030 0.000 1.127 62 A CA -0.182 51.860 52.037 0.008 0.000 0.810 62 A CB 0.436 19.437 19.000 0.000 0.000 1.066 62 A HN 0.633 nan 8.150 nan 0.000 0.492 63 M N 0.828 120.450 119.600 0.035 0.000 2.719 63 M HA 0.425 4.905 4.480 0.000 0.000 0.291 63 M C -0.650 175.658 176.300 0.013 0.000 1.264 63 M CA -0.579 54.739 55.300 0.030 0.000 0.811 63 M CB 1.589 34.212 32.600 0.040 0.000 1.756 63 M HN 0.579 nan 8.290 nan 0.000 0.464 64 L N 0.880 122.105 121.223 0.003 0.000 2.482 64 L HA 0.143 4.484 4.340 0.000 0.000 0.273 64 L C 0.654 177.518 176.870 -0.010 0.000 1.228 64 L CA -0.237 54.599 54.840 -0.006 0.000 0.827 64 L CB 0.345 42.396 42.059 -0.013 0.000 1.099 64 L HN 0.810 nan 8.230 nan 0.000 0.494 65 S N 0.684 116.374 115.700 -0.017 0.000 2.584 65 S HA 0.120 4.590 4.470 0.000 0.000 0.270 65 S C 1.233 175.802 174.600 -0.052 0.000 1.346 65 S CA -0.348 57.839 58.200 -0.020 0.000 1.018 65 S CB 1.191 64.374 63.200 -0.029 0.000 0.899 65 S HN 0.788 nan 8.310 nan 0.000 0.542 66 G N 1.638 110.408 108.800 -0.049 0.000 2.514 66 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 66 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 66 G C -0.974 173.743 174.900 -0.305 0.000 1.198 66 G CA 0.948 45.995 45.100 -0.088 0.000 0.780 66 G HN 0.684 nan 8.290 nan 0.000 0.565 67 P HA -0.051 nan 4.420 nan 0.000 0.219 67 P C 1.778 178.980 177.300 -0.163 0.000 1.146 67 P CA 1.069 63.898 63.100 -0.453 0.000 0.808 67 P CB 0.037 31.523 31.700 -0.358 0.000 0.779 68 M N -2.654 116.877 119.600 -0.116 0.000 2.495 68 M HA 0.310 4.790 4.480 0.000 0.000 0.237 68 M C 1.263 177.542 176.300 -0.036 0.000 1.131 68 M CA 0.735 56.001 55.300 -0.058 0.000 1.032 68 M CB -0.804 31.769 32.600 -0.044 0.000 1.513 68 M HN 0.159 nan 8.290 nan 0.000 0.488 69 G N -0.982 107.797 108.800 -0.036 0.000 2.227 69 G HA2 -0.157 3.803 3.960 0.000 0.000 0.168 69 G HA3 -0.157 3.803 3.960 0.000 0.000 0.168 69 G C 1.005 175.894 174.900 -0.019 0.000 1.006 69 G CA 0.062 45.152 45.100 -0.017 0.000 0.684 69 G HN 0.468 nan 8.290 nan 0.000 0.489 70 G N 0.770 109.555 108.800 -0.025 0.000 2.442 70 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 70 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 70 G C 1.204 176.078 174.900 -0.044 0.000 1.141 70 G CA 1.859 46.943 45.100 -0.027 0.000 0.763 70 G HN 0.418 nan 8.290 nan 0.000 0.554 71 D N 0.338 120.721 120.400 -0.027 0.000 2.144 71 D HA -0.065 4.575 4.640 0.000 0.000 0.199 71 D C 2.722 178.989 176.300 -0.055 0.000 0.984 71 D CA 0.819 54.784 54.000 -0.059 0.000 0.834 71 D CB -0.203 40.619 40.800 0.038 0.000 0.955 71 D HN 0.409 nan 8.370 nan 0.000 0.465 72 Q N -0.004 119.781 119.800 -0.024 0.000 2.172 72 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 72 Q C 2.135 178.106 176.000 -0.049 0.000 0.964 72 Q CA 0.640 56.426 55.803 -0.028 0.000 0.855 72 Q CB -0.019 28.712 28.738 -0.012 0.000 0.918 72 Q HN 0.442 nan 8.270 nan 0.000 0.444 73 Q N -0.006 119.764 119.800 -0.049 0.000 2.084 73 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 73 Q C 2.228 178.176 176.000 -0.086 0.000 0.978 73 Q CA 1.380 57.149 55.803 -0.056 0.000 0.844 73 Q CB 0.061 28.777 28.738 -0.036 0.000 0.898 73 Q HN 0.204 nan 8.270 nan 0.000 0.426 74 V N 0.253 120.108 119.914 -0.099 0.000 2.358 74 V HA -0.171 3.949 4.120 0.000 0.000 0.246 74 V C 2.230 178.239 176.094 -0.141 0.000 1.047 74 V CA 1.916 64.133 62.300 -0.138 0.000 1.035 74 V CB -1.116 30.610 31.823 -0.161 0.000 0.658 74 V HN 0.517 nan 8.190 nan 0.000 0.452 75 G N -0.266 108.468 108.800 -0.110 0.000 2.422 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 75 G C 1.765 176.599 174.900 -0.111 0.000 1.146 75 G CA 1.078 46.127 45.100 -0.085 0.000 0.769 75 G HN 0.600 nan 8.290 nan 0.000 0.547 76 A N 0.590 123.343 122.820 -0.112 0.000 1.902 76 A HA 0.089 4.409 4.320 0.000 0.000 0.217 76 A C 2.435 179.900 177.584 -0.198 0.000 1.181 76 A CA 1.272 53.228 52.037 -0.135 0.000 0.623 76 A CB -0.393 18.544 19.000 -0.104 0.000 0.818 76 A HN 0.359 nan 8.150 nan 0.000 0.443 77 L N -0.667 120.436 121.223 -0.201 0.000 2.083 77 L HA -0.163 4.177 4.340 0.000 0.000 0.209 77 L C 2.471 179.155 176.870 -0.309 0.000 1.083 77 L CA 1.117 55.804 54.840 -0.255 0.000 0.752 77 L CB -0.514 41.378 42.059 -0.278 0.000 0.899 77 L HN 0.378 nan 8.230 nan 0.000 0.433 78 I N -0.184 120.217 120.570 -0.281 0.000 2.179 78 I HA -0.296 3.874 4.170 0.000 0.000 0.242 78 I C 2.788 178.560 176.117 -0.576 0.000 1.088 78 I CA 1.662 62.779 61.300 -0.305 0.000 1.357 78 I CB -0.301 37.602 38.000 -0.161 0.000 1.051 78 I HN 0.353 nan 8.210 nan 0.000 0.409 79 S N 0.200 115.528 115.700 -0.620 0.000 2.442 79 S HA -0.170 4.300 4.470 0.000 0.000 0.236 79 S C 1.546 175.545 174.600 -1.002 0.000 1.007 79 S CA 1.038 58.594 58.200 -1.074 0.000 0.965 79 S CB -0.429 62.517 63.200 -0.424 0.000 0.773 79 S HN 0.521 nan 8.310 nan 0.000 0.504 80 E N 0.673 120.512 120.200 -0.602 0.000 2.479 80 E HA 0.315 4.665 4.350 0.000 0.000 0.193 80 E C 1.046 177.396 176.600 -0.416 0.000 1.049 80 E CA 0.120 56.250 56.400 -0.451 0.000 0.870 80 E CB -0.054 29.467 29.700 -0.299 0.000 0.944 80 E HN 0.684 nan 8.360 nan 0.000 0.492 81 G N 2.033 110.540 108.800 -0.488 0.000 2.160 81 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 81 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 81 G C 0.767 175.497 174.900 -0.283 0.000 1.008 81 G CA 0.710 45.603 45.100 -0.344 0.000 0.724 81 G HN 0.238 nan 8.290 nan 0.000 0.514 82 K N -0.888 119.317 120.400 -0.324 0.000 2.367 82 K HA 0.388 4.709 4.320 0.000 0.000 0.194 82 K C 0.680 177.032 176.600 -0.414 0.000 1.027 82 K CA 0.167 56.227 56.287 -0.378 0.000 1.075 82 K CB 0.624 32.913 32.500 -0.352 0.000 0.845 82 K HN 0.362 nan 8.250 nan 0.000 0.529 83 I N 1.171 121.558 120.570 -0.305 0.000 2.465 83 I HA 0.110 4.280 4.170 0.000 0.000 0.291 83 I C -0.218 175.832 176.117 -0.111 0.000 1.014 83 I CA -0.222 60.938 61.300 -0.232 0.000 1.093 83 I CB 1.911 39.754 38.000 -0.262 0.000 1.267 83 I HN 0.019 nan 8.210 nan 0.000 0.431 84 D N 4.263 124.649 120.400 -0.025 0.000 2.423 84 D HA 0.144 4.784 4.640 0.000 0.000 0.212 84 D C 0.178 176.480 176.300 0.003 0.000 1.060 84 D CA 0.781 54.776 54.000 -0.007 0.000 0.872 84 D CB 1.727 42.533 40.800 0.010 0.000 1.012 84 D HN 0.155 nan 8.370 nan 0.000 0.503 85 V N 1.568 121.494 119.914 0.020 0.000 2.808 85 V HA 0.331 4.451 4.120 0.000 0.000 0.308 85 V C -1.271 174.853 176.094 0.049 0.000 1.099 85 V CA -0.975 61.364 62.300 0.064 0.000 0.920 85 V CB 3.020 34.924 31.823 0.134 0.000 1.014 85 V HN -0.068 nan 8.190 nan 0.000 0.425 86 L N 5.876 127.126 121.223 0.045 0.000 2.349 86 L HA 0.677 5.017 4.340 0.000 0.000 0.278 86 L C -1.004 175.867 176.870 0.001 0.000 0.996 86 L CA -0.068 54.781 54.840 0.014 0.000 0.825 86 L CB 1.403 43.475 42.059 0.022 0.000 1.243 86 L HN 0.479 nan 8.230 nan 0.000 0.412 87 I N 6.497 127.016 120.570 -0.084 0.000 2.337 87 I HA 0.262 4.432 4.170 0.000 0.000 0.285 87 I C -0.911 175.100 176.117 -0.177 0.000 1.041 87 I CA -0.204 60.936 61.300 -0.267 0.000 1.199 87 I CB 0.752 38.419 38.000 -0.556 0.000 1.370 87 I HN 0.491 nan 8.210 nan 0.000 0.470 88 F N 7.916 127.768 119.950 -0.163 0.000 2.443 88 F HA 0.444 4.971 4.527 0.000 0.000 0.369 88 F C -0.851 175.082 175.800 0.222 0.000 1.090 88 F CA -1.691 56.303 58.000 -0.010 0.000 1.129 88 F CB 0.727 39.770 39.000 0.071 0.000 1.367 88 F HN 0.115 nan 8.300 nan 0.000 0.465 89 F N 6.298 126.355 119.950 0.177 0.000 2.567 89 F HA 0.150 4.677 4.527 0.000 0.000 0.352 89 F C 0.390 176.070 175.800 -0.200 0.000 1.229 89 F CA -1.438 56.513 58.000 -0.082 0.000 1.228 89 F CB -0.696 38.271 39.000 -0.056 0.000 1.568 89 F HN 0.382 nan 8.300 nan 0.000 0.634 90 W N 0.942 121.958 121.300 -0.473 0.000 2.215 90 W HA 0.342 5.002 4.660 0.000 0.000 0.342 90 W C -0.276 176.068 176.519 -0.292 0.000 1.237 90 W CA -0.887 55.945 57.345 -0.856 0.000 1.283 90 W CB 0.510 29.241 29.460 -1.215 0.000 1.131 90 W HN 0.217 nan 8.180 nan 0.000 0.606 91 D N 3.520 124.013 120.400 0.154 0.000 2.365 91 D HA 0.167 4.807 4.640 0.000 0.000 0.237 91 D C -1.275 174.992 176.300 -0.055 0.000 1.190 91 D CA -2.306 51.737 54.000 0.072 0.000 0.867 91 D CB 1.382 42.369 40.800 0.311 0.000 1.050 91 D HN 0.089 nan 8.370 nan 0.000 0.491 92 P HA 0.057 nan 4.420 nan 0.000 0.249 92 P C 0.788 178.016 177.300 -0.121 0.000 1.229 92 P CA 0.269 63.133 63.100 -0.393 0.000 0.788 92 P CB 0.428 31.725 31.700 -0.671 0.000 1.072 93 L N -1.296 119.862 121.223 -0.108 0.000 3.014 93 L HA 0.340 4.680 4.340 0.000 0.000 0.263 93 L C 0.124 176.949 176.870 -0.075 0.000 1.207 93 L CA 0.022 54.809 54.840 -0.087 0.000 1.017 93 L CB -0.011 41.976 42.059 -0.119 0.000 1.360 93 L HN -0.129 nan 8.230 nan 0.000 0.560 94 N N 0.730 119.414 118.700 -0.027 0.000 2.324 94 N HA 0.446 5.186 4.740 0.000 0.000 0.285 94 N C -0.830 174.701 175.510 0.034 0.000 1.076 94 N CA -0.265 52.770 53.050 -0.026 0.000 0.864 94 N CB 2.655 41.100 38.487 -0.071 0.000 1.632 94 N HN -0.061 nan 8.380 nan 0.000 0.478 95 A N 1.418 124.250 122.820 0.020 0.000 2.409 95 A HA 0.478 4.798 4.320 0.000 0.000 0.267 95 A C 0.432 178.023 177.584 0.012 0.000 1.127 95 A CA -0.410 51.641 52.037 0.024 0.000 0.795 95 A CB -0.067 18.943 19.000 0.016 0.000 1.061 95 A HN 0.411 nan 8.150 nan 0.000 0.502 96 V N 1.488 121.390 119.914 -0.020 0.000 2.581 96 V HA 0.585 4.705 4.120 0.000 0.000 0.303 96 V C -1.560 174.522 176.094 -0.019 0.000 1.041 96 V CA -1.621 60.643 62.300 -0.059 0.000 0.907 96 V CB 1.348 32.991 31.823 -0.299 0.000 0.994 96 V HN 0.700 nan 8.190 nan 0.000 0.442 97 P HA -0.154 nan 4.420 nan 0.000 0.217 97 P C 0.826 178.204 177.300 0.130 0.000 1.150 97 P CA 1.593 64.756 63.100 0.104 0.000 0.832 97 P CB -0.218 31.554 31.700 0.120 0.000 0.787 98 H N -1.148 117.930 119.070 0.014 0.000 2.660 98 H HA 0.219 4.775 4.556 0.000 0.000 0.310 98 H C 0.768 176.129 175.328 0.054 0.000 1.080 98 H CA -0.220 55.848 56.048 0.034 0.000 1.145 98 H CB -0.878 28.913 29.762 0.048 0.000 1.432 98 H HN 0.040 nan 8.280 nan 0.000 0.542 99 D N 2.061 122.384 120.400 -0.130 0.000 2.158 99 D HA -0.099 4.541 4.640 0.000 0.000 0.197 99 D C -0.666 175.592 176.300 -0.070 0.000 0.995 99 D CA 0.818 54.739 54.000 -0.132 0.000 0.846 99 D CB -0.418 40.330 40.800 -0.085 0.000 0.941 99 D HN 0.312 nan 8.370 nan 0.000 0.456 100 P HA -0.077 nan 4.420 nan 0.000 0.215 100 P C 0.645 177.953 177.300 0.014 0.000 1.153 100 P CA 1.433 64.529 63.100 -0.007 0.000 0.853 100 P CB -0.022 31.685 31.700 0.012 0.000 0.788 101 D N -0.968 119.469 120.400 0.062 0.000 2.117 101 D HA -0.117 4.523 4.640 0.000 0.000 0.197 101 D C 1.948 178.316 176.300 0.113 0.000 0.987 101 D CA 0.854 54.914 54.000 0.100 0.000 0.829 101 D CB -1.037 39.874 40.800 0.185 0.000 0.961 101 D HN -0.036 nan 8.370 nan 0.000 0.460 102 V N 0.457 120.439 119.914 0.113 0.000 2.261 102 V HA -0.245 3.875 4.120 0.000 0.000 0.246 102 V C 2.169 178.269 176.094 0.010 0.000 1.047 102 V CA 1.602 64.001 62.300 0.164 0.000 1.015 102 V CB -0.345 31.481 31.823 0.004 0.000 0.642 102 V HN 0.051 nan 8.190 nan 0.000 0.446 103 K N 0.536 120.876 120.400 -0.100 0.000 2.097 103 K HA -0.002 4.319 4.320 0.000 0.000 0.206 103 K C 2.156 178.725 176.600 -0.052 0.000 1.049 103 K CA 1.428 57.635 56.287 -0.133 0.000 0.933 103 K CB -0.865 31.556 32.500 -0.132 0.000 0.717 103 K HN 0.472 nan 8.250 nan 0.000 0.442 104 A N 0.456 123.269 122.820 -0.012 0.000 1.898 104 A HA -0.113 4.207 4.320 0.000 0.000 0.216 104 A C 2.050 179.647 177.584 0.021 0.000 1.181 104 A CA 1.256 53.295 52.037 0.004 0.000 0.620 104 A CB -0.573 18.434 19.000 0.012 0.000 0.819 104 A HN 0.248 nan 8.150 nan 0.000 0.442 105 L N -0.216 121.033 121.223 0.043 0.000 2.046 105 L HA -0.067 4.274 4.340 0.000 0.000 0.208 105 L C 2.210 179.123 176.870 0.071 0.000 1.077 105 L CA 1.672 56.537 54.840 0.042 0.000 0.747 105 L CB -0.574 41.492 42.059 0.011 0.000 0.896 105 L HN 0.384 nan 8.230 nan 0.000 0.432 106 L N -0.800 120.477 121.223 0.090 0.000 2.141 106 L HA -0.166 4.174 4.340 0.000 0.000 0.209 106 L C 2.787 179.671 176.870 0.023 0.000 1.094 106 L CA 1.185 56.062 54.840 0.062 0.000 0.763 106 L CB -0.503 41.533 42.059 -0.039 0.000 0.908 106 L HN 0.317 nan 8.230 nan 0.000 0.437 107 R N 0.431 120.932 120.500 0.002 0.000 2.073 107 R HA -0.150 4.190 4.340 0.000 0.000 0.234 107 R C 2.327 178.634 176.300 0.012 0.000 1.134 107 R CA 1.319 57.414 56.100 -0.009 0.000 0.952 107 R CB -0.145 30.142 30.300 -0.020 0.000 0.850 107 R HN 0.322 nan 8.270 nan 0.000 0.433 108 L N 0.129 121.383 121.223 0.051 0.000 2.093 108 L HA -0.111 4.229 4.340 0.000 0.000 0.208 108 L C 2.584 179.563 176.870 0.182 0.000 1.085 108 L CA 1.249 56.168 54.840 0.132 0.000 0.755 108 L CB -0.482 41.669 42.059 0.153 0.000 0.904 108 L HN 0.336 nan 8.230 nan 0.000 0.435 109 A N -0.787 122.104 122.820 0.119 0.000 1.972 109 A HA -0.175 4.145 4.320 0.000 0.000 0.219 109 A C 2.275 179.917 177.584 0.097 0.000 1.169 109 A CA 2.141 54.249 52.037 0.119 0.000 0.635 109 A CB -0.656 18.399 19.000 0.092 0.000 0.810 109 A HN 0.382 nan 8.150 nan 0.000 0.446 110 T N -0.673 113.912 114.554 0.052 0.000 2.770 110 T HA -0.074 4.276 4.350 0.000 0.000 0.263 110 T C 1.885 176.567 174.700 -0.031 0.000 1.039 110 T CA 1.394 63.502 62.100 0.014 0.000 1.142 110 T CB -0.343 68.521 68.868 -0.007 0.000 0.868 110 T HN 0.132 nan 8.240 nan 0.000 0.435 111 V N -0.115 119.747 119.914 -0.087 0.000 2.343 111 V HA -0.152 3.968 4.120 0.000 0.000 0.247 111 V C 1.743 177.611 176.094 -0.376 0.000 1.051 111 V CA 1.394 63.533 62.300 -0.268 0.000 1.036 111 V CB -0.559 31.034 31.823 -0.384 0.000 0.654 111 V HN 0.642 nan 8.190 nan 0.000 0.451 112 W N -0.588 120.692 121.300 -0.034 0.000 3.345 112 W HA 0.243 4.904 4.660 0.000 0.000 0.282 112 W C 1.198 177.704 176.519 -0.021 0.000 1.302 112 W CA 0.181 57.505 57.345 -0.035 0.000 1.724 112 W CB -0.423 29.007 29.460 -0.050 0.000 1.104 112 W HN 0.347 nan 8.180 nan 0.000 0.694 113 N N 1.473 120.242 118.700 0.116 0.000 2.725 113 N HA -0.223 4.517 4.740 0.000 0.000 0.251 113 N C -0.530 175.041 175.510 0.102 0.000 1.031 113 N CA 1.161 54.261 53.050 0.085 0.000 0.720 113 N CB -1.450 37.071 38.487 0.057 0.000 0.930 113 N HN 0.397 nan 8.380 nan 0.000 0.543 114 I N -3.075 117.560 120.570 0.109 0.000 2.607 114 I HA 0.717 4.887 4.170 0.000 0.000 0.305 114 I C -2.030 174.138 176.117 0.084 0.000 0.995 114 I CA -2.482 58.870 61.300 0.087 0.000 1.148 114 I CB 1.466 39.510 38.000 0.072 0.000 1.323 114 I HN -0.159 nan 8.210 nan 0.000 0.461 115 P HA 0.172 nan 4.420 nan 0.000 0.267 115 P C -0.983 176.378 177.300 0.102 0.000 1.209 115 P CA 0.026 63.191 63.100 0.109 0.000 0.763 115 P CB 0.732 32.524 31.700 0.152 0.000 0.816 116 V N 2.727 122.698 119.914 0.095 0.000 2.638 116 V HA 0.745 4.865 4.120 0.000 0.000 0.306 116 V C -0.164 175.985 176.094 0.092 0.000 1.052 116 V CA -0.860 61.497 62.300 0.095 0.000 0.885 116 V CB 1.968 33.854 31.823 0.104 0.000 0.999 116 V HN 0.605 nan 8.190 nan 0.000 0.424 117 A N 2.239 125.110 122.820 0.085 0.000 2.343 117 A HA 0.745 5.065 4.320 0.000 0.000 0.316 117 A C 0.472 178.162 177.584 0.176 0.000 1.104 117 A CA 0.115 52.204 52.037 0.087 0.000 0.768 117 A CB 1.665 20.675 19.000 0.017 0.000 1.213 117 A HN 1.036 nan 8.150 nan 0.000 0.456 118 T N -1.380 113.274 114.554 0.166 0.000 3.044 118 T HA 0.243 4.593 4.350 0.000 0.000 0.260 118 T C 0.240 174.931 174.700 -0.016 0.000 1.019 118 T CA 0.264 62.482 62.100 0.196 0.000 0.921 118 T CB -0.820 68.191 68.868 0.238 0.000 1.053 118 T HN 0.858 nan 8.240 nan 0.000 0.533 119 N N -0.805 117.829 118.700 -0.110 0.000 2.732 119 N HA 0.390 5.130 4.740 0.000 0.000 0.259 119 N C 0.250 175.502 175.510 -0.429 0.000 1.402 119 N CA -0.924 51.842 53.050 -0.474 0.000 0.829 119 N CB 1.879 40.163 38.487 -0.340 0.000 1.495 119 N HN -0.205 nan 8.380 nan 0.000 0.511 120 V N 0.443 120.020 119.914 -0.561 0.000 2.343 120 V HA -0.244 3.876 4.120 0.000 0.000 0.247 120 V C 2.680 178.795 176.094 0.035 0.000 1.051 120 V CA 2.622 64.801 62.300 -0.201 0.000 1.036 120 V CB -1.248 30.516 31.823 -0.099 0.000 0.654 120 V HN 0.873 nan 8.190 nan 0.000 0.451 121 A N -0.054 122.765 122.820 -0.003 0.000 1.883 121 A HA -0.259 4.061 4.320 0.000 0.000 0.217 121 A C 2.407 180.071 177.584 0.133 0.000 1.186 121 A CA 2.711 54.802 52.037 0.091 0.000 0.624 121 A CB -1.036 17.953 19.000 -0.018 0.000 0.822 121 A HN 0.522 nan 8.150 nan 0.000 0.444 122 T N 0.185 114.750 114.554 0.018 0.000 2.777 122 T HA 0.050 4.400 4.350 0.000 0.000 0.266 122 T C 2.232 177.005 174.700 0.122 0.000 1.040 122 T CA 1.447 63.569 62.100 0.037 0.000 1.141 122 T CB -0.463 68.404 68.868 -0.002 0.000 0.868 122 T HN 0.605 nan 8.240 nan 0.000 0.444 123 A N 2.084 124.945 122.820 0.069 0.000 1.902 123 A HA -0.173 4.147 4.320 0.000 0.000 0.217 123 A C 2.127 179.874 177.584 0.273 0.000 1.181 123 A CA 1.797 53.829 52.037 -0.008 0.000 0.623 123 A CB -0.696 17.989 19.000 -0.525 0.000 0.818 123 A HN 0.327 nan 8.150 nan 0.000 0.443 124 D N -0.998 119.645 120.400 0.405 0.000 2.117 124 D HA -0.105 4.535 4.640 0.000 0.000 0.197 124 D C 1.586 177.992 176.300 0.175 0.000 0.987 124 D CA 1.044 55.255 54.000 0.351 0.000 0.829 124 D CB -0.424 40.604 40.800 0.380 0.000 0.961 124 D HN 0.427 nan 8.370 nan 0.000 0.460 125 F N 0.786 120.774 119.950 0.062 0.000 2.134 125 F HA -0.064 4.463 4.527 0.000 0.000 0.299 125 F C 2.400 178.208 175.800 0.013 0.000 1.097 125 F CA 0.626 58.646 58.000 0.034 0.000 1.264 125 F CB -0.359 38.663 39.000 0.036 0.000 1.001 125 F HN -0.046 nan 8.300 nan 0.000 0.479 126 I N -0.540 120.143 120.570 0.189 0.000 2.202 126 I HA -0.298 3.872 4.170 0.000 0.000 0.242 126 I C 2.490 178.541 176.117 -0.111 0.000 1.091 126 I CA 1.331 62.696 61.300 0.108 0.000 1.368 126 I CB -0.360 37.716 38.000 0.126 0.000 1.058 126 I HN 0.068 nan 8.210 nan 0.000 0.410 127 I N 0.294 120.665 120.570 -0.332 0.000 2.614 127 I HA -0.284 3.886 4.170 0.000 0.000 0.258 127 I C 2.023 177.884 176.117 -0.427 0.000 1.189 127 I CA 1.374 62.197 61.300 -0.795 0.000 1.462 127 I CB 0.026 37.582 38.000 -0.740 0.000 1.092 127 I HN 0.335 nan 8.210 nan 0.000 0.442 128 Q N -0.339 119.331 119.800 -0.217 0.000 2.425 128 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 128 Q C 0.841 176.795 176.000 -0.076 0.000 0.933 128 Q CA -0.146 55.575 55.803 -0.137 0.000 0.939 128 Q CB 0.384 29.031 28.738 -0.152 0.000 1.044 128 Q HN 0.253 nan 8.270 nan 0.000 0.513 129 S N 1.435 117.121 115.700 -0.024 0.000 2.549 129 S HA 0.028 4.498 4.470 0.000 0.000 0.286 129 S C -1.377 173.243 174.600 0.034 0.000 1.314 129 S CA -1.351 56.870 58.200 0.036 0.000 1.062 129 S CB 0.669 63.948 63.200 0.132 0.000 0.865 129 S HN 0.130 nan 8.310 nan 0.000 0.498 130 P HA -0.168 nan 4.420 nan 0.000 0.216 130 P C 0.539 177.733 177.300 -0.177 0.000 1.157 130 P CA 1.534 64.521 63.100 -0.188 0.000 0.880 130 P CB -0.175 31.299 31.700 -0.377 0.000 0.791 131 H N -2.557 116.586 119.070 0.121 0.000 2.555 131 H HA 0.123 4.679 4.556 0.000 0.000 0.283 131 H C 1.494 176.900 175.328 0.130 0.000 1.037 131 H CA -0.238 55.875 56.048 0.108 0.000 1.169 131 H CB -0.883 28.925 29.762 0.076 0.000 1.375 131 H HN 0.137 nan 8.280 nan 0.000 0.582 132 F N 1.702 121.716 119.950 0.107 0.000 2.293 132 F HA -0.117 4.410 4.527 0.000 0.000 0.300 132 F C 1.139 177.026 175.800 0.144 0.000 1.086 132 F CA 1.198 59.249 58.000 0.086 0.000 1.375 132 F CB 0.077 39.096 39.000 0.032 0.000 1.045 132 F HN 0.101 nan 8.300 nan 0.000 0.516 133 N N -0.833 118.014 118.700 0.246 0.000 2.230 133 N HA 0.029 4.769 4.740 0.000 0.000 0.202 133 N C -0.821 174.764 175.510 0.125 0.000 1.119 133 N CA -0.205 52.976 53.050 0.217 0.000 0.851 133 N CB 0.265 38.880 38.487 0.213 0.000 0.990 133 N HN 0.075 nan 8.380 nan 0.000 0.497 134 D N 0.443 120.921 120.400 0.129 0.000 2.326 134 D HA 0.377 5.017 4.640 0.000 0.000 0.248 134 D C -0.225 176.106 176.300 0.053 0.000 1.001 134 D CA -0.522 53.546 54.000 0.114 0.000 0.961 134 D CB 1.275 42.206 40.800 0.219 0.000 1.183 134 D HN 0.016 nan 8.370 nan 0.000 0.502 135 A N 0.419 123.255 122.820 0.026 0.000 2.366 135 A HA 0.547 4.867 4.320 0.000 0.000 0.272 135 A C -0.064 177.506 177.584 -0.022 0.000 1.135 135 A CA -0.348 51.690 52.037 0.002 0.000 0.804 135 A CB 0.123 19.124 19.000 0.002 0.000 1.064 135 A HN 0.402 nan 8.150 nan 0.000 0.499 136 V N 0.121 120.019 119.914 -0.026 0.000 2.841 136 V HA 0.647 4.767 4.120 0.000 0.000 0.310 136 V C -1.103 174.977 176.094 -0.022 0.000 1.090 136 V CA -1.102 61.170 62.300 -0.047 0.000 0.930 136 V CB 1.899 33.699 31.823 -0.038 0.000 1.014 136 V HN 0.699 nan 8.190 nan 0.000 0.425 137 D N 2.942 123.328 120.400 -0.024 0.000 2.225 137 D HA 0.767 5.407 4.640 0.000 0.000 0.249 137 D C -0.167 176.139 176.300 0.010 0.000 1.052 137 D CA 0.069 54.068 54.000 -0.002 0.000 0.909 137 D CB 1.748 42.546 40.800 -0.003 0.000 1.186 137 D HN 0.919 nan 8.370 nan 0.000 0.431 138 I N -1.443 119.142 120.570 0.026 0.000 2.828 138 I HA 0.492 4.662 4.170 0.000 0.000 0.302 138 I C -1.218 174.927 176.117 0.046 0.000 1.101 138 I CA -1.376 59.946 61.300 0.038 0.000 1.031 138 I CB 1.565 39.596 38.000 0.052 0.000 1.231 138 I HN 0.027 nan 8.210 nan 0.000 0.427 139 L N 5.732 126.980 121.223 0.040 0.000 2.290 139 L HA 0.601 4.941 4.340 0.000 0.000 0.284 139 L C -0.286 176.612 176.870 0.046 0.000 1.078 139 L CA -0.026 54.836 54.840 0.037 0.000 0.815 139 L CB 0.758 42.829 42.059 0.021 0.000 1.162 139 L HN 0.667 nan 8.230 nan 0.000 0.435 140 I N 2.047 122.655 120.570 0.064 0.000 3.042 140 I HA 0.685 4.855 4.170 0.000 0.000 0.310 140 I C -2.616 173.510 176.117 0.016 0.000 1.117 140 I CA -2.729 58.615 61.300 0.075 0.000 1.003 140 I CB 2.016 40.170 38.000 0.257 0.000 1.228 140 I HN 0.341 nan 8.210 nan 0.000 0.443 141 P HA 0.052 nan 4.420 nan 0.000 0.268 141 P C -1.069 176.261 177.300 0.049 0.000 1.204 141 P CA 0.185 63.198 63.100 -0.145 0.000 0.768 141 P CB 0.352 31.795 31.700 -0.429 0.000 0.842 142 D N 2.249 122.697 120.400 0.080 0.000 2.494 142 D HA 0.020 4.660 4.640 0.000 0.000 0.217 142 D C 0.673 177.092 176.300 0.199 0.000 1.153 142 D CA -0.387 53.701 54.000 0.147 0.000 0.954 142 D CB -0.301 40.560 40.800 0.102 0.000 1.034 142 D HN 0.299 nan 8.370 nan 0.000 0.518 143 Y N 3.152 123.534 120.300 0.137 0.000 2.181 143 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 143 Y C 2.435 178.454 175.900 0.198 0.000 1.146 143 Y CA 2.858 61.047 58.100 0.147 0.000 1.164 143 Y CB -0.271 38.301 38.460 0.186 0.000 0.982 143 Y HN 0.456 nan 8.280 nan 0.000 0.515 144 Q N 0.873 120.789 119.800 0.194 0.000 2.002 144 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 144 Q C 2.409 178.419 176.000 0.016 0.000 0.988 144 Q CA 2.266 58.120 55.803 0.084 0.000 0.843 144 Q CB -0.993 27.811 28.738 0.110 0.000 0.908 144 Q HN 0.610 nan 8.270 nan 0.000 0.420 145 R N -1.454 119.076 120.500 0.050 0.000 2.081 145 R HA -0.111 4.229 4.340 0.000 0.000 0.235 145 R C 2.300 178.599 176.300 -0.002 0.000 1.131 145 R CA 1.691 57.804 56.100 0.022 0.000 0.960 145 R CB -0.476 29.848 30.300 0.040 0.000 0.856 145 R HN 0.768 nan 8.270 nan 0.000 0.436 146 Y N 1.303 121.537 120.300 -0.111 0.000 2.128 146 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 146 Y C 1.985 177.762 175.900 -0.206 0.000 1.154 146 Y CA 1.411 59.425 58.100 -0.143 0.000 1.149 146 Y CB -0.572 37.801 38.460 -0.145 0.000 0.976 146 Y HN -0.018 nan 8.280 nan 0.000 0.505 147 L N 1.172 122.315 121.223 -0.135 0.000 1.951 147 L HA -0.086 4.254 4.340 0.000 0.000 0.222 147 L C 1.922 178.647 176.870 -0.242 0.000 1.078 147 L CA 1.747 56.437 54.840 -0.249 0.000 0.778 147 L CB -1.966 39.935 42.059 -0.263 0.000 0.893 147 L HN 0.404 nan 8.230 nan 0.000 0.436 148 A N 0.000 122.729 122.820 -0.152 0.000 2.254 148 A HA 0.000 4.320 4.320 0.000 0.000 0.244 148 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 148 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486