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 3d7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.918 176.094 -0.293 0.000 1.182 1 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 1 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 2 H N 5.915 124.975 119.070 -0.016 0.000 2.690 2 H HA 0.505 5.042 4.556 -0.032 0.000 0.289 2 H C -0.491 174.819 175.328 -0.030 0.000 1.089 2 H CA -0.255 55.780 56.048 -0.021 0.000 1.299 2 H CB 1.403 31.155 29.762 -0.016 0.000 1.405 2 H HN 0.361 nan 8.280 nan 0.000 0.463 3 L N 2.874 124.129 121.223 0.055 0.000 2.334 3 L HA 0.120 4.440 4.340 -0.033 0.000 0.277 3 L C 1.271 178.151 176.870 0.017 0.000 1.075 3 L CA -0.299 54.545 54.840 0.007 0.000 0.804 3 L CB 1.242 43.273 42.059 -0.046 0.000 1.174 3 L HN 0.630 nan 8.230 nan 0.000 0.438 4 T N 0.110 114.663 114.554 -0.001 0.000 2.813 4 T HA 0.243 4.574 4.350 -0.033 0.000 0.297 4 T C -1.889 172.800 174.700 -0.018 0.000 1.036 4 T CA -1.321 60.774 62.100 -0.008 0.000 1.044 4 T CB 0.649 69.510 68.868 -0.013 0.000 0.993 4 T HN 0.446 nan 8.240 nan 0.000 0.535 5 P HA -0.036 nan 4.420 nan 0.000 0.216 5 P C 1.417 178.701 177.300 -0.025 0.000 1.150 5 P CA 0.981 64.069 63.100 -0.021 0.000 0.837 5 P CB 0.068 31.759 31.700 -0.016 0.000 0.786 6 E N -0.327 119.859 120.200 -0.024 0.000 2.085 6 E HA -0.216 4.115 4.350 -0.033 0.000 0.194 6 E C 1.952 178.529 176.600 -0.039 0.000 0.994 6 E CA 1.188 57.572 56.400 -0.027 0.000 0.801 6 E CB -0.258 29.428 29.700 -0.023 0.000 0.743 6 E HN 0.362 nan 8.360 nan 0.000 0.453 7 E N 0.323 120.496 120.200 -0.046 0.000 2.051 7 E HA -0.182 4.148 4.350 -0.033 0.000 0.192 7 E C 1.988 178.531 176.600 -0.096 0.000 0.991 7 E CA 1.025 57.383 56.400 -0.070 0.000 0.799 7 E CB 0.064 29.726 29.700 -0.063 0.000 0.748 7 E HN 0.104 nan 8.360 nan 0.000 0.449 8 K N 0.375 120.729 120.400 -0.077 0.000 2.063 8 K HA -0.151 4.150 4.320 -0.033 0.000 0.208 8 K C 2.417 178.976 176.600 -0.068 0.000 1.048 8 K CA 1.328 57.565 56.287 -0.083 0.000 0.928 8 K CB -0.248 32.218 32.500 -0.057 0.000 0.713 8 K HN -0.034 nan 8.250 nan 0.000 0.442 9 S N 0.685 116.358 115.700 -0.046 0.000 2.356 9 S HA -0.173 4.277 4.470 -0.033 0.000 0.223 9 S C 2.115 176.701 174.600 -0.023 0.000 1.032 9 S CA 1.330 59.514 58.200 -0.027 0.000 1.005 9 S CB -0.244 62.944 63.200 -0.019 0.000 0.867 9 S HN 0.363 nan 8.310 nan 0.000 0.449 10 A N 0.718 123.516 122.820 -0.038 0.000 1.908 10 A HA -0.015 4.285 4.320 -0.033 0.000 0.218 10 A C 2.396 179.982 177.584 0.004 0.000 1.181 10 A CA 1.921 53.944 52.037 -0.022 0.000 0.627 10 A CB -1.089 17.886 19.000 -0.043 0.000 0.818 10 A HN 0.473 nan 8.150 nan 0.000 0.445 11 V N 0.324 120.172 119.914 -0.109 0.000 2.283 11 V HA -0.210 3.891 4.120 -0.033 0.000 0.243 11 V C 3.059 179.161 176.094 0.015 0.000 1.039 11 V CA 2.481 64.633 62.300 -0.246 0.000 1.016 11 V CB -1.177 30.326 31.823 -0.534 0.000 0.650 11 V HN 0.848 nan 8.190 nan 0.000 0.449 12 T N -1.212 113.340 114.554 -0.003 0.000 2.821 12 T HA -0.076 4.255 4.350 -0.033 0.000 0.267 12 T C 1.924 176.702 174.700 0.130 0.000 1.046 12 T CA 1.369 63.515 62.100 0.076 0.000 1.139 12 T CB -0.433 68.449 68.868 0.024 0.000 0.871 12 T HN 0.422 nan 8.240 nan 0.000 0.454 13 A N 1.503 124.371 122.820 0.080 0.000 1.902 13 A HA 0.111 4.411 4.320 -0.033 0.000 0.217 13 A C 2.335 179.958 177.584 0.064 0.000 1.181 13 A CA 1.572 53.648 52.037 0.064 0.000 0.623 13 A CB -1.006 18.013 19.000 0.031 0.000 0.818 13 A HN 0.465 nan 8.150 nan 0.000 0.443 14 L N -1.343 119.922 121.223 0.071 0.000 2.046 14 L HA -0.131 4.190 4.340 -0.033 0.000 0.208 14 L C 2.347 179.253 176.870 0.060 0.000 1.077 14 L CA 1.781 56.577 54.840 -0.073 0.000 0.747 14 L CB -0.455 41.582 42.059 -0.037 0.000 0.896 14 L HN 0.695 nan 8.230 nan 0.000 0.432 15 W N 0.165 121.514 121.300 0.081 0.000 2.363 15 W HA -0.136 4.504 4.660 -0.033 0.000 0.296 15 W C 1.937 178.516 176.519 0.101 0.000 1.212 15 W CA 1.181 58.605 57.345 0.131 0.000 1.260 15 W CB -0.317 29.242 29.460 0.166 0.000 1.131 15 W HN 0.379 nan 8.180 nan 0.000 0.530 16 G N 0.609 109.532 108.800 0.205 0.000 2.501 16 G HA2 -0.274 3.667 3.960 -0.033 0.000 0.220 16 G HA3 -0.274 3.667 3.960 -0.033 0.000 0.220 16 G C 1.415 176.348 174.900 0.056 0.000 1.114 16 G CA 0.628 45.791 45.100 0.105 0.000 0.757 16 G HN 0.265 nan 8.290 nan 0.000 0.559 17 K N -0.348 120.106 120.400 0.089 0.000 2.358 17 K HA 0.239 4.540 4.320 -0.033 0.000 0.197 17 K C 0.081 176.797 176.600 0.193 0.000 1.025 17 K CA -0.336 56.064 56.287 0.189 0.000 1.104 17 K CB 1.146 33.860 32.500 0.358 0.000 0.855 17 K HN 0.108 nan 8.250 nan 0.000 0.531 18 V N 2.801 122.696 119.914 -0.031 0.000 2.555 18 V HA -0.003 4.097 4.120 -0.033 0.000 0.286 18 V C 0.300 176.200 176.094 -0.324 0.000 1.044 18 V CA -0.709 61.420 62.300 -0.286 0.000 1.026 18 V CB 0.871 32.221 31.823 -0.788 0.000 0.981 18 V HN 0.254 nan 8.190 nan 0.000 0.480 19 N N 4.172 122.660 118.700 -0.353 0.000 2.415 19 N HA 0.049 4.769 4.740 -0.033 0.000 0.250 19 N C 0.752 176.113 175.510 -0.249 0.000 1.127 19 N CA -0.138 52.761 53.050 -0.252 0.000 0.945 19 N CB 1.525 39.875 38.487 -0.228 0.000 1.196 19 N HN 0.575 nan 8.380 nan 0.000 0.499 20 V N 0.177 119.973 119.914 -0.196 0.000 3.380 20 V HA 0.059 4.160 4.120 -0.033 0.000 0.268 20 V C 0.824 176.867 176.094 -0.085 0.000 1.168 20 V CA 1.013 63.222 62.300 -0.152 0.000 1.156 20 V CB -0.112 31.655 31.823 -0.093 0.000 0.785 20 V HN 0.336 nan 8.190 nan 0.000 0.487 21 D N 0.294 120.642 120.400 -0.087 0.000 2.333 21 D HA 0.035 4.655 4.640 -0.033 0.000 0.208 21 D C 1.934 178.191 176.300 -0.071 0.000 0.984 21 D CA 0.688 54.651 54.000 -0.062 0.000 0.873 21 D CB 0.414 41.182 40.800 -0.053 0.000 0.935 21 D HN 0.541 nan 8.370 nan 0.000 0.521 22 E N -0.162 119.974 120.200 -0.107 0.000 2.332 22 E HA 0.068 4.399 4.350 -0.033 0.000 0.202 22 E C 2.287 178.813 176.600 -0.123 0.000 0.877 22 E CA 0.091 56.425 56.400 -0.110 0.000 0.979 22 E CB 0.083 29.706 29.700 -0.127 0.000 0.969 22 E HN 0.015 nan 8.360 nan 0.000 0.495 23 V N 1.532 121.340 119.914 -0.176 0.000 2.358 23 V HA -0.142 3.959 4.120 -0.033 0.000 0.246 23 V C 2.343 178.378 176.094 -0.099 0.000 1.047 23 V CA 2.153 64.338 62.300 -0.191 0.000 1.035 23 V CB -0.950 30.687 31.823 -0.311 0.000 0.658 23 V HN 0.328 nan 8.190 nan 0.000 0.452 24 G N 0.136 108.906 108.800 -0.049 0.000 2.446 24 G HA2 -0.203 3.737 3.960 -0.033 0.000 0.217 24 G HA3 -0.203 3.737 3.960 -0.033 0.000 0.217 24 G C 1.615 176.527 174.900 0.019 0.000 1.168 24 G CA 1.013 46.127 45.100 0.023 0.000 0.771 24 G HN 0.587 nan 8.290 nan 0.000 0.551 25 G N 0.082 108.878 108.800 -0.006 0.000 2.422 25 G HA2 -0.109 3.831 3.960 -0.033 0.000 0.218 25 G HA3 -0.109 3.831 3.960 -0.033 0.000 0.218 25 G C 1.525 176.416 174.900 -0.014 0.000 1.140 25 G CA 1.100 46.198 45.100 -0.003 0.000 0.775 25 G HN 0.536 nan 8.290 nan 0.000 0.545 26 E N 0.451 120.631 120.200 -0.034 0.000 2.047 26 E HA -0.038 4.293 4.350 -0.033 0.000 0.191 26 E C 2.767 179.351 176.600 -0.026 0.000 0.987 26 E CA 0.942 57.321 56.400 -0.036 0.000 0.799 26 E CB -0.196 29.474 29.700 -0.050 0.000 0.752 26 E HN 0.321 nan 8.360 nan 0.000 0.449 27 A N 1.124 123.930 122.820 -0.023 0.000 1.877 27 A HA -0.159 4.141 4.320 -0.033 0.000 0.216 27 A C 2.142 179.741 177.584 0.025 0.000 1.186 27 A CA 1.273 53.307 52.037 -0.005 0.000 0.620 27 A CB -0.691 18.301 19.000 -0.014 0.000 0.822 27 A HN 0.378 nan 8.150 nan 0.000 0.443 28 L N 0.183 121.428 121.223 0.036 0.000 2.017 28 L HA -0.031 4.289 4.340 -0.033 0.000 0.208 28 L C 2.411 179.269 176.870 -0.020 0.000 1.073 28 L CA 2.404 57.259 54.840 0.025 0.000 0.745 28 L CB -1.121 40.967 42.059 0.049 0.000 0.894 28 L HN 0.309 nan 8.230 nan 0.000 0.432 29 G N -0.814 107.975 108.800 -0.018 0.000 2.459 29 G HA2 -0.294 3.646 3.960 -0.033 0.000 0.217 29 G HA3 -0.294 3.646 3.960 -0.033 0.000 0.217 29 G C 1.759 176.633 174.900 -0.043 0.000 1.183 29 G CA 0.891 45.974 45.100 -0.028 0.000 0.776 29 G HN 0.399 nan 8.290 nan 0.000 0.552 30 R N -0.539 119.935 120.500 -0.043 0.000 2.105 30 R HA -0.023 4.298 4.340 -0.033 0.000 0.239 30 R C 2.522 178.779 176.300 -0.072 0.000 1.135 30 R CA 1.157 57.217 56.100 -0.067 0.000 0.967 30 R CB -0.492 29.771 30.300 -0.062 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.442 31 L N 0.981 122.202 121.223 -0.004 0.000 2.017 31 L HA -0.165 4.155 4.340 -0.033 0.000 0.208 31 L C 1.919 178.777 176.870 -0.020 0.000 1.073 31 L CA 1.686 56.569 54.840 0.072 0.000 0.745 31 L CB -0.226 41.902 42.059 0.116 0.000 0.894 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 L N -1.834 119.358 121.223 -0.051 0.000 2.141 32 L HA -0.161 4.160 4.340 -0.033 0.000 0.209 32 L C 2.316 179.129 176.870 -0.095 0.000 1.094 32 L CA 0.697 55.499 54.840 -0.063 0.000 0.763 32 L CB -0.548 41.481 42.059 -0.050 0.000 0.908 32 L HN 0.128 nan 8.230 nan 0.000 0.437 33 V N -1.127 118.720 119.914 -0.111 0.000 2.407 33 V HA -0.154 3.946 4.120 -0.033 0.000 0.245 33 V C 2.270 178.239 176.094 -0.208 0.000 1.041 33 V CA 1.156 63.381 62.300 -0.125 0.000 1.040 33 V CB 0.184 31.945 31.823 -0.103 0.000 0.671 33 V HN 0.160 nan 8.190 nan 0.000 0.455 34 V N -1.520 118.196 119.914 -0.331 0.000 2.407 34 V HA -0.092 4.008 4.120 -0.033 0.000 0.245 34 V C 0.870 176.512 176.094 -0.753 0.000 1.041 34 V CA 1.227 63.182 62.300 -0.574 0.000 1.040 34 V CB -0.507 30.815 31.823 -0.834 0.000 0.671 34 V HN 0.587 nan 8.190 nan 0.000 0.455 35 Y N 0.980 121.041 120.300 -0.399 0.000 2.902 35 Y HA 0.381 4.926 4.550 -0.009 0.000 0.353 35 Y C -1.660 173.669 175.900 -0.952 0.000 1.116 35 Y CA -3.106 54.403 58.100 -0.985 0.000 1.222 35 Y CB 0.111 37.913 38.460 -1.095 0.000 1.302 35 Y HN 0.204 nan 8.280 nan 0.000 0.590 36 P HA -0.147 nan 4.420 nan 0.000 0.230 36 P C 1.035 178.329 177.300 -0.010 0.000 1.158 36 P CA 1.002 64.019 63.100 -0.139 0.000 0.769 36 P CB -0.089 31.599 31.700 -0.021 0.000 0.807 37 W N 1.271 122.662 121.300 0.152 0.000 2.392 37 W HA -0.131 4.507 4.660 -0.037 0.000 0.279 37 W C 1.603 178.237 176.519 0.190 0.000 1.225 37 W CA 1.659 59.084 57.345 0.132 0.000 1.233 37 W CB -2.517 27.014 29.460 0.117 0.000 1.122 37 W HN -0.056 nan 8.180 nan 0.000 0.561 38 T N -1.529 112.981 114.554 -0.073 0.000 3.007 38 T HA -0.149 4.181 4.350 -0.033 0.000 0.270 38 T C 1.510 176.438 174.700 0.380 0.000 1.107 38 T CA 1.407 63.651 62.100 0.241 0.000 1.118 38 T CB -0.568 68.374 68.868 0.124 0.000 0.889 38 T HN 0.471 nan 8.240 nan 0.000 0.506 39 Q N 0.541 120.469 119.800 0.214 0.000 2.291 39 Q HA -0.010 4.311 4.340 -0.033 0.000 0.206 39 Q C 2.432 178.514 176.000 0.136 0.000 0.976 39 Q CA 0.730 56.658 55.803 0.208 0.000 0.875 39 Q CB -0.299 28.504 28.738 0.109 0.000 0.927 39 Q HN 0.547 nan 8.270 nan 0.000 0.450 40 R N 0.300 120.838 120.500 0.065 0.000 2.133 40 R HA -0.187 4.133 4.340 -0.033 0.000 0.247 40 R C 1.028 177.125 176.300 -0.339 0.000 1.151 40 R CA 1.491 57.497 56.100 -0.157 0.000 0.971 40 R CB -0.081 30.048 30.300 -0.285 0.000 0.866 40 R HN 0.235 nan 8.270 nan 0.000 0.447 41 F N -1.736 118.108 119.950 -0.178 0.000 2.765 41 F HA 0.143 4.649 4.527 -0.036 0.000 0.302 41 F C 0.281 175.520 175.800 -0.935 0.000 1.111 41 F CA 0.178 57.858 58.000 -0.533 0.000 1.359 41 F CB 0.570 39.165 39.000 -0.675 0.000 1.097 41 F HN -0.078 nan 8.300 nan 0.000 0.577 42 F N -0.928 118.927 119.950 -0.157 0.000 2.810 42 F HA 0.203 4.707 4.527 -0.037 0.000 0.353 42 F C 1.070 176.704 175.800 -0.277 0.000 1.227 42 F CA -0.582 57.131 58.000 -0.478 0.000 1.210 42 F CB -0.153 38.445 39.000 -0.671 0.000 1.039 42 F HN -0.157 nan 8.300 nan 0.000 0.509 43 E N 0.015 120.186 120.200 -0.049 0.000 2.118 43 E HA -0.211 4.119 4.350 -0.033 0.000 0.195 43 E C 2.162 178.805 176.600 0.071 0.000 0.992 43 E CA 1.610 58.019 56.400 0.014 0.000 0.804 43 E CB -0.446 29.241 29.700 -0.021 0.000 0.741 43 E HN 0.358 nan 8.360 nan 0.000 0.458 44 S N 0.108 115.853 115.700 0.074 0.000 2.507 44 S HA -0.054 4.397 4.470 -0.033 0.000 0.235 44 S C 1.685 176.486 174.600 0.336 0.000 0.988 44 S CA 0.295 58.594 58.200 0.165 0.000 0.944 44 S CB -0.682 62.608 63.200 0.151 0.000 0.762 44 S HN 0.311 nan 8.310 nan 0.000 0.526 45 F N 2.383 122.387 119.950 0.091 0.000 2.451 45 F HA 0.191 4.700 4.527 -0.031 0.000 0.299 45 F C 2.112 177.942 175.800 0.051 0.000 1.101 45 F CA 0.088 58.135 58.000 0.078 0.000 1.436 45 F CB -0.232 38.826 39.000 0.096 0.000 1.074 45 F HN 0.602 nan 8.300 nan 0.000 0.553 46 G N 0.397 109.332 108.800 0.224 0.000 2.578 46 G HA2 -0.286 3.655 3.960 -0.033 0.000 0.232 46 G HA3 -0.286 3.655 3.960 -0.033 0.000 0.232 46 G C -0.851 174.112 174.900 0.106 0.000 1.176 46 G CA -0.257 44.918 45.100 0.126 0.000 0.968 46 G HN 0.132 nan 8.290 nan 0.000 0.583 47 D N 1.665 122.110 120.400 0.074 0.000 2.349 47 D HA 0.389 5.010 4.640 -0.033 0.000 0.266 47 D C 1.150 177.489 176.300 0.065 0.000 1.293 47 D CA 0.267 54.301 54.000 0.056 0.000 0.926 47 D CB -0.047 40.774 40.800 0.035 0.000 1.090 47 D HN 0.443 nan 8.370 nan 0.000 0.502 48 L N 2.893 124.154 121.223 0.065 0.000 3.202 48 L HA 0.077 4.398 4.340 -0.033 0.000 0.278 48 L C 1.811 178.702 176.870 0.036 0.000 1.268 48 L CA -0.193 54.682 54.840 0.058 0.000 1.034 48 L CB 0.243 42.351 42.059 0.080 0.000 1.407 48 L HN 0.284 nan 8.230 nan 0.000 0.581 49 S N -1.609 114.108 115.700 0.029 0.000 2.453 49 S HA -0.003 4.448 4.470 -0.033 0.000 0.231 49 S C 1.013 175.619 174.600 0.011 0.000 1.005 49 S CA 0.664 58.877 58.200 0.020 0.000 0.949 49 S CB -0.359 62.853 63.200 0.019 0.000 0.774 49 S HN 0.490 nan 8.310 nan 0.000 0.510 50 T N -3.122 111.436 114.554 0.007 0.000 2.883 50 T HA 0.580 4.911 4.350 -0.033 0.000 0.296 50 T C -2.762 171.934 174.700 -0.008 0.000 1.117 50 T CA -1.808 60.291 62.100 -0.002 0.000 1.006 50 T CB 1.441 70.307 68.868 -0.003 0.000 1.191 50 T HN -0.247 nan 8.240 nan 0.000 0.508 51 P HA -0.076 nan 4.420 nan 0.000 0.215 51 P C 0.979 178.267 177.300 -0.019 0.000 1.157 51 P CA 1.156 64.241 63.100 -0.026 0.000 0.874 51 P CB -0.035 31.645 31.700 -0.034 0.000 0.790 52 D N -0.857 119.533 120.400 -0.016 0.000 2.123 52 D HA -0.153 4.467 4.640 -0.033 0.000 0.196 52 D C 2.019 178.314 176.300 -0.008 0.000 0.992 52 D CA 1.696 55.688 54.000 -0.013 0.000 0.833 52 D CB -0.894 39.900 40.800 -0.011 0.000 0.954 52 D HN 0.044 nan 8.370 nan 0.000 0.455 53 A N 0.531 123.350 122.820 -0.003 0.000 1.883 53 A HA -0.172 4.128 4.320 -0.033 0.000 0.217 53 A C 2.569 180.158 177.584 0.008 0.000 1.186 53 A CA 1.608 53.648 52.037 0.004 0.000 0.624 53 A CB -0.840 18.167 19.000 0.011 0.000 0.822 53 A HN 0.159 nan 8.150 nan 0.000 0.444 54 V N -0.049 119.869 119.914 0.007 0.000 2.295 54 V HA -0.290 3.810 4.120 -0.033 0.000 0.246 54 V C 2.669 178.762 176.094 -0.002 0.000 1.049 54 V CA 2.095 64.402 62.300 0.011 0.000 1.024 54 V CB -0.688 31.136 31.823 0.002 0.000 0.648 54 V HN 0.514 nan 8.190 nan 0.000 0.447 55 M N 0.477 120.070 119.600 -0.012 0.000 2.254 55 M HA 0.041 4.501 4.480 -0.033 0.000 0.265 55 M C 2.123 178.411 176.300 -0.020 0.000 1.066 55 M CA 1.761 57.050 55.300 -0.018 0.000 1.123 55 M CB -1.602 30.985 32.600 -0.022 0.000 1.388 55 M HN 0.429 nan 8.290 nan 0.000 0.425 56 G N 0.164 108.954 108.800 -0.018 0.000 2.985 56 G HA2 -0.079 3.862 3.960 -0.033 0.000 0.209 56 G HA3 -0.079 3.862 3.960 -0.033 0.000 0.209 56 G C 0.620 175.505 174.900 -0.025 0.000 1.165 56 G CA -0.251 44.836 45.100 -0.021 0.000 0.776 56 G HN 0.383 nan 8.290 nan 0.000 0.541 57 N N 1.275 119.962 118.700 -0.023 0.000 2.438 57 N HA 0.098 4.819 4.740 -0.033 0.000 0.267 57 N C -1.508 173.958 175.510 -0.073 0.000 1.222 57 N CA -1.307 51.722 53.050 -0.034 0.000 0.930 57 N CB 1.936 40.419 38.487 -0.008 0.000 1.083 57 N HN -0.085 nan 8.380 nan 0.000 0.476 58 P HA -0.090 nan 4.420 nan 0.000 0.218 58 P C 0.908 178.108 177.300 -0.166 0.000 1.149 58 P CA 1.253 64.295 63.100 -0.097 0.000 0.817 58 P CB 0.380 32.035 31.700 -0.075 0.000 0.785 59 K N -0.529 119.705 120.400 -0.276 0.000 2.097 59 K HA -0.048 4.252 4.320 -0.033 0.000 0.205 59 K C 1.977 178.176 176.600 -0.669 0.000 1.050 59 K CA 1.115 57.058 56.287 -0.574 0.000 0.938 59 K CB -0.918 31.050 32.500 -0.887 0.000 0.718 59 K HN 0.054 nan 8.250 nan 0.000 0.442 60 V N 2.211 121.886 119.914 -0.399 0.000 2.255 60 V HA -0.288 3.813 4.120 -0.033 0.000 0.247 60 V C 2.507 178.578 176.094 -0.039 0.000 1.051 60 V CA 1.871 64.113 62.300 -0.097 0.000 1.018 60 V CB -0.471 31.356 31.823 0.006 0.000 0.641 60 V HN 0.365 nan 8.190 nan 0.000 0.445 61 K N 0.215 120.577 120.400 -0.063 0.000 2.032 61 K HA -0.214 4.086 4.320 -0.033 0.000 0.209 61 K C 2.184 178.768 176.600 -0.026 0.000 1.048 61 K CA 1.754 58.018 56.287 -0.038 0.000 0.927 61 K CB -0.371 32.102 32.500 -0.046 0.000 0.712 61 K HN 0.421 nan 8.250 nan 0.000 0.441 62 A N 0.261 123.051 122.820 -0.050 0.000 1.902 62 A HA -0.216 4.085 4.320 -0.033 0.000 0.217 62 A C 1.971 179.580 177.584 0.042 0.000 1.181 62 A CA 1.951 53.975 52.037 -0.021 0.000 0.623 62 A CB -0.871 18.101 19.000 -0.047 0.000 0.818 62 A HN 0.615 nan 8.150 nan 0.000 0.443 63 H N -0.611 118.445 119.070 -0.023 0.000 2.428 63 H HA 0.058 4.594 4.556 -0.035 0.000 0.296 63 H C 2.115 177.522 175.328 0.132 0.000 1.062 63 H CA 1.546 57.666 56.048 0.120 0.000 1.350 63 H CB -0.392 29.563 29.762 0.322 0.000 1.403 63 H HN 0.354 nan 8.280 nan 0.000 0.533 64 G N 0.362 109.218 108.800 0.094 0.000 2.432 64 G HA2 -0.308 3.633 3.960 -0.033 0.000 0.219 64 G HA3 -0.308 3.633 3.960 -0.033 0.000 0.219 64 G C 1.680 176.595 174.900 0.026 0.000 1.135 64 G CA 0.729 45.863 45.100 0.057 0.000 0.767 64 G HN 0.418 nan 8.290 nan 0.000 0.550 65 K N 0.589 120.994 120.400 0.009 0.000 2.063 65 K HA -0.131 4.170 4.320 -0.033 0.000 0.208 65 K C 2.474 179.086 176.600 0.020 0.000 1.048 65 K CA 1.511 57.806 56.287 0.013 0.000 0.928 65 K CB -0.130 32.372 32.500 0.002 0.000 0.713 65 K HN 0.253 nan 8.250 nan 0.000 0.442 66 K N 0.035 120.414 120.400 -0.034 0.000 2.057 66 K HA -0.087 4.213 4.320 -0.033 0.000 0.206 66 K C 2.058 178.655 176.600 -0.005 0.000 1.050 66 K CA 1.358 57.621 56.287 -0.041 0.000 0.935 66 K CB -0.112 32.320 32.500 -0.114 0.000 0.715 66 K HN -0.021 nan 8.250 nan 0.000 0.439 67 V N 1.948 121.842 119.914 -0.034 0.000 2.282 67 V HA -0.262 3.839 4.120 -0.033 0.000 0.249 67 V C 2.273 178.549 176.094 0.304 0.000 1.057 67 V CA 1.607 63.979 62.300 0.121 0.000 1.032 67 V CB -0.454 31.471 31.823 0.171 0.000 0.645 67 V HN 0.219 nan 8.190 nan 0.000 0.447 68 L N 1.064 122.466 121.223 0.297 0.000 2.083 68 L HA -0.038 4.282 4.340 -0.033 0.000 0.209 68 L C 2.424 179.536 176.870 0.403 0.000 1.083 68 L CA 2.201 57.291 54.840 0.417 0.000 0.752 68 L CB -1.256 40.951 42.059 0.246 0.000 0.899 68 L HN 0.321 nan 8.230 nan 0.000 0.433 69 G N -1.120 107.821 108.800 0.235 0.000 2.469 69 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.219 69 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.219 69 G C 1.608 176.598 174.900 0.149 0.000 1.150 69 G CA 0.935 46.139 45.100 0.173 0.000 0.763 69 G HN 0.597 nan 8.290 nan 0.000 0.561 70 A N 0.127 123.021 122.820 0.123 0.000 1.898 70 A HA 0.201 4.502 4.320 -0.033 0.000 0.216 70 A C 2.189 179.849 177.584 0.127 0.000 1.181 70 A CA 1.238 53.294 52.037 0.032 0.000 0.620 70 A CB -0.492 18.523 19.000 0.025 0.000 0.819 70 A HN 0.303 nan 8.150 nan 0.000 0.442 71 F N 0.724 120.800 119.950 0.210 0.000 2.134 71 F HA -0.183 4.321 4.527 -0.039 0.000 0.299 71 F C 2.888 178.691 175.800 0.004 0.000 1.097 71 F CA 1.775 59.859 58.000 0.140 0.000 1.264 71 F CB -0.335 38.742 39.000 0.128 0.000 1.001 71 F HN 0.144 nan 8.300 nan 0.000 0.479 72 S N -0.271 115.619 115.700 0.316 0.000 2.359 72 S HA -0.261 4.189 4.470 -0.033 0.000 0.224 72 S C 1.602 176.244 174.600 0.070 0.000 1.035 72 S CA 1.734 60.069 58.200 0.224 0.000 1.018 72 S CB -0.537 62.921 63.200 0.430 0.000 0.876 72 S HN 0.364 nan 8.310 nan 0.000 0.448 73 D N 0.673 121.119 120.400 0.076 0.000 2.133 73 D HA -0.100 4.520 4.640 -0.033 0.000 0.192 73 D C 2.074 178.416 176.300 0.069 0.000 1.001 73 D CA 1.464 55.486 54.000 0.037 0.000 0.844 73 D CB -0.563 40.175 40.800 -0.102 0.000 0.944 73 D HN 0.422 nan 8.370 nan 0.000 0.447 74 G N -0.131 108.707 108.800 0.063 0.000 2.422 74 G HA2 -0.203 3.737 3.960 -0.033 0.000 0.218 74 G HA3 -0.203 3.737 3.960 -0.033 0.000 0.218 74 G C 1.607 176.523 174.900 0.027 0.000 1.146 74 G CA 0.269 45.468 45.100 0.166 0.000 0.769 74 G HN 0.267 nan 8.290 nan 0.000 0.547 75 L N 0.470 121.640 121.223 -0.088 0.000 2.131 75 L HA -0.028 4.292 4.340 -0.033 0.000 0.210 75 L C 3.198 179.949 176.870 -0.198 0.000 1.092 75 L CA 0.887 55.603 54.840 -0.207 0.000 0.759 75 L CB -0.207 41.602 42.059 -0.416 0.000 0.903 75 L HN 0.331 nan 8.230 nan 0.000 0.435 76 A N -1.321 121.355 122.820 -0.240 0.000 2.167 76 A HA -0.086 4.214 4.320 -0.033 0.000 0.214 76 A C 0.566 177.735 177.584 -0.692 0.000 1.151 76 A CA 0.695 52.458 52.037 -0.456 0.000 0.735 76 A CB -0.523 18.155 19.000 -0.537 0.000 0.802 76 A HN 0.584 nan 8.150 nan 0.000 0.467 77 H N -1.402 117.634 119.070 -0.056 0.000 2.790 77 H HA 0.363 4.898 4.556 -0.034 0.000 0.232 77 H C 0.812 176.113 175.328 -0.045 0.000 1.313 77 H CA -0.471 55.546 56.048 -0.052 0.000 1.011 77 H CB 0.002 29.724 29.762 -0.067 0.000 2.105 77 H HN 0.200 nan 8.280 nan 0.000 0.580 78 L N 0.033 121.256 121.223 0.001 0.000 2.081 78 L HA -0.199 4.122 4.340 -0.033 0.000 0.212 78 L C 1.160 178.008 176.870 -0.037 0.000 1.080 78 L CA 1.412 56.237 54.840 -0.025 0.000 0.754 78 L CB -0.032 41.990 42.059 -0.062 0.000 0.893 78 L HN 0.471 nan 8.230 nan 0.000 0.433 79 D N -0.649 119.737 120.400 -0.022 0.000 2.349 79 D HA -0.031 4.589 4.640 -0.033 0.000 0.224 79 D C 0.395 176.677 176.300 -0.029 0.000 1.029 79 D CA 0.524 54.497 54.000 -0.045 0.000 0.879 79 D CB -0.041 40.762 40.800 0.005 0.000 0.906 79 D HN 0.205 nan 8.370 nan 0.000 0.528 80 N N 0.502 119.202 118.700 -0.000 0.000 2.673 80 N HA 0.111 4.832 4.740 -0.033 0.000 0.265 80 N C 0.698 176.208 175.510 0.001 0.000 1.709 80 N CA -0.074 52.968 53.050 -0.014 0.000 0.792 80 N CB 0.107 38.582 38.487 -0.020 0.000 1.286 80 N HN -0.105 nan 8.380 nan 0.000 0.506 81 L N -0.118 121.118 121.223 0.022 0.000 2.109 81 L HA 0.042 4.363 4.340 -0.033 0.000 0.207 81 L C 2.374 179.316 176.870 0.120 0.000 1.086 81 L CA 0.684 55.596 54.840 0.121 0.000 0.760 81 L CB -0.128 41.982 42.059 0.086 0.000 0.910 81 L HN 0.337 nan 8.230 nan 0.000 0.437 82 K N 0.536 120.932 120.400 -0.007 0.000 2.009 82 K HA -0.176 4.124 4.320 -0.033 0.000 0.210 82 K C 2.017 178.561 176.600 -0.093 0.000 1.049 82 K CA 1.760 57.993 56.287 -0.090 0.000 0.929 82 K CB -0.454 31.924 32.500 -0.203 0.000 0.714 82 K HN 0.374 nan 8.250 nan 0.000 0.440 83 G N 0.251 108.990 108.800 -0.102 0.000 2.459 83 G HA2 -0.253 3.688 3.960 -0.033 0.000 0.217 83 G HA3 -0.253 3.688 3.960 -0.033 0.000 0.217 83 G C 1.509 176.314 174.900 -0.159 0.000 1.183 83 G CA 1.569 46.596 45.100 -0.122 0.000 0.776 83 G HN 0.329 nan 8.290 nan 0.000 0.552 84 T N 0.873 115.312 114.554 -0.192 0.000 2.699 84 T HA -0.129 4.202 4.350 -0.033 0.000 0.268 84 T C 1.828 176.244 174.700 -0.472 0.000 1.036 84 T CA 1.260 63.141 62.100 -0.366 0.000 1.147 84 T CB -0.313 68.317 68.868 -0.396 0.000 0.862 84 T HN 0.264 nan 8.240 nan 0.000 0.446 85 F N 0.658 120.514 119.950 -0.158 0.000 2.727 85 F HA 0.473 4.987 4.527 -0.022 0.000 0.302 85 F C 2.143 177.858 175.800 -0.141 0.000 1.097 85 F CA -0.322 57.576 58.000 -0.170 0.000 1.330 85 F CB -0.461 38.409 39.000 -0.217 0.000 1.084 85 F HN 0.084 nan 8.300 nan 0.000 0.578 86 A N 0.587 123.398 122.820 -0.016 0.000 1.881 86 A HA -0.352 3.948 4.320 -0.033 0.000 0.219 86 A C 2.450 180.023 177.584 -0.018 0.000 1.215 86 A CA 2.967 54.993 52.037 -0.019 0.000 0.648 86 A CB -1.469 17.503 19.000 -0.046 0.000 0.832 86 A HN 0.404 nan 8.150 nan 0.000 0.455 87 T N -1.883 112.646 114.554 -0.042 0.000 2.867 87 T HA -0.010 4.320 4.350 -0.033 0.000 0.268 87 T C 1.803 176.504 174.700 0.002 0.000 1.057 87 T CA 1.452 63.534 62.100 -0.030 0.000 1.136 87 T CB -0.500 68.342 68.868 -0.043 0.000 0.874 87 T HN 0.303 nan 8.240 nan 0.000 0.466 88 L N 0.961 122.197 121.223 0.022 0.000 2.141 88 L HA 0.006 4.326 4.340 -0.033 0.000 0.209 88 L C 3.197 180.140 176.870 0.121 0.000 1.094 88 L CA 1.179 56.087 54.840 0.114 0.000 0.763 88 L CB -0.621 41.508 42.059 0.116 0.000 0.908 88 L HN 0.366 nan 8.230 nan 0.000 0.437 89 S N -0.096 115.614 115.700 0.016 0.000 2.345 89 S HA -0.196 4.254 4.470 -0.033 0.000 0.220 89 S C 1.811 176.374 174.600 -0.062 0.000 1.031 89 S CA 1.374 59.544 58.200 -0.049 0.000 0.996 89 S CB -0.086 63.092 63.200 -0.037 0.000 0.882 89 S HN 0.422 nan 8.310 nan 0.000 0.445 90 E N 0.433 120.604 120.200 -0.048 0.000 2.086 90 E HA -0.232 4.098 4.350 -0.033 0.000 0.200 90 E C 2.065 178.616 176.600 -0.082 0.000 1.012 90 E CA 1.628 57.986 56.400 -0.070 0.000 0.812 90 E CB -0.374 29.299 29.700 -0.044 0.000 0.743 90 E HN 0.428 nan 8.360 nan 0.000 0.453 91 L N 0.455 121.654 121.223 -0.039 0.000 2.005 91 L HA -0.163 4.157 4.340 -0.033 0.000 0.207 91 L C 2.013 178.804 176.870 -0.131 0.000 1.072 91 L CA 2.069 56.861 54.840 -0.080 0.000 0.744 91 L CB -0.504 41.520 42.059 -0.060 0.000 0.895 91 L HN 0.068 nan 8.230 nan 0.000 0.433 92 H N -1.848 117.167 119.070 -0.093 0.000 2.462 92 H HA -0.026 4.510 4.556 -0.033 0.000 0.292 92 H C 2.105 177.420 175.328 -0.021 0.000 1.049 92 H CA 1.640 57.672 56.048 -0.026 0.000 1.334 92 H CB -0.232 29.537 29.762 0.012 0.000 1.404 92 H HN 0.423 nan 8.280 nan 0.000 0.544 93 C N -0.474 118.772 119.300 -0.090 0.000 2.587 93 C HA 0.030 4.470 4.460 -0.033 0.000 0.287 93 C C 2.191 176.955 174.990 -0.378 0.000 1.374 93 C CA 0.131 58.891 59.018 -0.430 0.000 1.770 93 C CB -0.034 27.107 27.740 -0.999 0.000 2.137 93 C HN 0.533 nan 8.230 nan 0.000 0.550 94 D N 1.123 121.334 120.400 -0.315 0.000 2.123 94 D HA -0.070 4.550 4.640 -0.033 0.000 0.200 94 D C 2.163 178.219 176.300 -0.406 0.000 0.976 94 D CA 1.147 54.989 54.000 -0.264 0.000 0.831 94 D CB -0.276 40.441 40.800 -0.139 0.000 0.974 94 D HN 0.519 nan 8.370 nan 0.000 0.469 95 K N -0.085 120.112 120.400 -0.338 0.000 2.078 95 K HA 0.156 4.457 4.320 -0.033 0.000 0.203 95 K C 2.234 178.643 176.600 -0.319 0.000 1.043 95 K CA 0.263 56.391 56.287 -0.266 0.000 0.960 95 K CB 0.160 32.573 32.500 -0.145 0.000 0.761 95 K HN 0.073 nan 8.250 nan 0.000 0.448 96 L N -0.083 120.980 121.223 -0.266 0.000 2.307 96 L HA 0.036 4.356 4.340 -0.033 0.000 0.211 96 L C -0.095 176.872 176.870 0.161 0.000 1.099 96 L CA 0.232 55.044 54.840 -0.047 0.000 0.816 96 L CB -0.282 41.705 42.059 -0.120 0.000 0.952 96 L HN 0.369 nan 8.230 nan 0.000 0.455 97 H N -0.998 118.184 119.070 0.187 0.000 2.756 97 H HA -0.106 4.428 4.556 -0.036 0.000 0.315 97 H C -0.114 175.395 175.328 0.302 0.000 1.210 97 H CA 0.037 56.252 56.048 0.278 0.000 1.150 97 H CB -2.190 27.708 29.762 0.227 0.000 1.463 97 H HN 0.063 nan 8.280 nan 0.000 0.427 98 V N 1.359 121.399 119.914 0.211 0.000 2.555 98 V HA -0.012 4.088 4.120 -0.033 0.000 0.286 98 V C 1.288 177.380 176.094 -0.003 0.000 1.044 98 V CA -0.102 62.166 62.300 -0.054 0.000 1.026 98 V CB 1.648 33.323 31.823 -0.246 0.000 0.981 98 V HN 0.352 nan 8.190 nan 0.000 0.480 99 D N 7.398 127.762 120.400 -0.061 0.000 2.424 99 D HA 0.072 4.693 4.640 -0.033 0.000 0.244 99 D C -1.454 174.527 176.300 -0.532 0.000 1.134 99 D CA -1.293 52.556 54.000 -0.251 0.000 0.881 99 D CB 2.001 42.706 40.800 -0.159 0.000 1.191 99 D HN 0.292 nan 8.370 nan 0.000 0.445 100 P HA -0.115 nan 4.420 nan 0.000 0.226 100 P C 0.949 177.921 177.300 -0.546 0.000 1.153 100 P CA 0.635 63.128 63.100 -1.012 0.000 0.777 100 P CB 0.387 31.892 31.700 -0.326 0.000 0.794 101 E N 1.102 121.115 120.200 -0.313 0.000 2.160 101 E HA -0.184 4.146 4.350 -0.033 0.000 0.195 101 E C 1.748 178.286 176.600 -0.104 0.000 0.991 101 E CA 1.334 57.645 56.400 -0.148 0.000 0.810 101 E CB -0.868 28.765 29.700 -0.111 0.000 0.742 101 E HN 0.162 nan 8.360 nan 0.000 0.466 102 N N -0.391 118.221 118.700 -0.147 0.000 2.396 102 N HA -0.111 4.609 4.740 -0.033 0.000 0.180 102 N C 1.254 176.842 175.510 0.130 0.000 1.028 102 N CA 0.767 53.821 53.050 0.005 0.000 0.893 102 N CB -0.206 38.336 38.487 0.091 0.000 0.967 102 N HN 0.227 nan 8.380 nan 0.000 0.440 103 F N 1.654 121.628 119.950 0.039 0.000 2.134 103 F HA -0.004 4.516 4.527 -0.012 0.000 0.299 103 F C 2.544 178.370 175.800 0.044 0.000 1.097 103 F CA 0.467 58.476 58.000 0.015 0.000 1.264 103 F CB -0.989 37.986 39.000 -0.042 0.000 1.001 103 F HN 0.015 nan 8.300 nan 0.000 0.479 104 R N 0.701 121.322 120.500 0.201 0.000 2.081 104 R HA -0.124 4.196 4.340 -0.033 0.000 0.235 104 R C 2.208 178.572 176.300 0.107 0.000 1.131 104 R CA 1.089 57.270 56.100 0.134 0.000 0.960 104 R CB -0.400 29.946 30.300 0.077 0.000 0.856 104 R HN 0.294 nan 8.270 nan 0.000 0.436 105 L N 0.579 121.829 121.223 0.044 0.000 2.017 105 L HA -0.220 4.101 4.340 -0.033 0.000 0.208 105 L C 2.516 179.445 176.870 0.098 0.000 1.073 105 L CA 0.831 55.648 54.840 -0.039 0.000 0.745 105 L CB -0.574 41.290 42.059 -0.325 0.000 0.894 105 L HN 0.273 nan 8.230 nan 0.000 0.432 106 L N 0.459 121.780 121.223 0.163 0.000 2.042 106 L HA -0.103 4.217 4.340 -0.033 0.000 0.210 106 L C 2.362 179.363 176.870 0.218 0.000 1.076 106 L CA 2.161 57.135 54.840 0.223 0.000 0.749 106 L CB -1.188 41.047 42.059 0.293 0.000 0.893 106 L HN 0.157 nan 8.230 nan 0.000 0.432 107 G N -0.756 108.202 108.800 0.262 0.000 2.446 107 G HA2 -0.334 3.606 3.960 -0.033 0.000 0.217 107 G HA3 -0.334 3.606 3.960 -0.033 0.000 0.217 107 G C 1.449 176.428 174.900 0.131 0.000 1.168 107 G CA 0.879 46.117 45.100 0.230 0.000 0.771 107 G HN 0.464 nan 8.290 nan 0.000 0.551 108 N N 0.316 119.100 118.700 0.140 0.000 2.166 108 N HA -0.091 4.629 4.740 -0.033 0.000 0.186 108 N C 2.297 177.872 175.510 0.110 0.000 1.019 108 N CA 1.018 54.146 53.050 0.129 0.000 0.856 108 N CB -0.456 38.113 38.487 0.137 0.000 0.993 108 N HN 0.218 nan 8.380 nan 0.000 0.426 109 V N 1.230 121.219 119.914 0.125 0.000 2.307 109 V HA -0.163 3.937 4.120 -0.033 0.000 0.245 109 V C 2.355 178.453 176.094 0.008 0.000 1.045 109 V CA 0.938 63.293 62.300 0.090 0.000 1.024 109 V CB -0.573 31.329 31.823 0.131 0.000 0.651 109 V HN 0.192 nan 8.190 nan 0.000 0.449 110 L N 0.259 121.469 121.223 -0.022 0.000 2.013 110 L HA -0.174 4.146 4.340 -0.033 0.000 0.212 110 L C 2.400 179.197 176.870 -0.122 0.000 1.073 110 L CA 1.976 56.744 54.840 -0.119 0.000 0.753 110 L CB -0.714 41.170 42.059 -0.291 0.000 0.890 110 L HN 0.142 nan 8.230 nan 0.000 0.432 111 V N -1.129 118.752 119.914 -0.055 0.000 2.324 111 V HA -0.398 3.703 4.120 -0.033 0.000 0.250 111 V C 2.665 178.640 176.094 -0.198 0.000 1.060 111 V CA 1.991 64.257 62.300 -0.056 0.000 1.042 111 V CB -0.891 31.025 31.823 0.155 0.000 0.650 111 V HN 0.670 nan 8.190 nan 0.000 0.450 112 C N -0.908 118.340 119.300 -0.086 0.000 2.425 112 C HA -0.095 4.345 4.460 -0.033 0.000 0.277 112 C C 2.738 177.654 174.990 -0.123 0.000 1.280 112 C CA 0.829 59.795 59.018 -0.087 0.000 1.744 112 C CB -0.799 26.920 27.740 -0.034 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 0.887 120.730 119.914 -0.118 0.000 2.307 113 V HA -0.210 3.891 4.120 -0.033 0.000 0.245 113 V C 2.349 178.356 176.094 -0.145 0.000 1.045 113 V CA 1.786 64.035 62.300 -0.085 0.000 1.024 113 V CB -0.608 31.159 31.823 -0.093 0.000 0.651 113 V HN 0.547 nan 8.190 nan 0.000 0.449 114 L N 0.058 121.108 121.223 -0.288 0.000 2.012 114 L HA -0.200 4.120 4.340 -0.033 0.000 0.210 114 L C 2.746 179.310 176.870 -0.509 0.000 1.073 114 L CA 1.734 56.357 54.840 -0.360 0.000 0.748 114 L CB -0.841 40.843 42.059 -0.625 0.000 0.891 114 L HN 0.377 nan 8.230 nan 0.000 0.431 115 A N -1.134 121.187 122.820 -0.832 0.000 1.902 115 A HA -0.282 4.018 4.320 -0.033 0.000 0.217 115 A C 2.236 179.787 177.584 -0.054 0.000 1.181 115 A CA 1.724 53.487 52.037 -0.456 0.000 0.623 115 A CB -1.011 17.854 19.000 -0.225 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 H N -2.099 116.880 119.070 -0.151 0.000 2.352 116 H HA -0.205 4.331 4.556 -0.032 0.000 0.299 116 H C 2.173 177.435 175.328 -0.109 0.000 1.097 116 H CA 1.722 57.712 56.048 -0.097 0.000 1.311 116 H CB -0.178 29.527 29.762 -0.094 0.000 1.377 116 H HN 0.728 nan 8.280 nan 0.000 0.504 117 H N -0.533 118.349 119.070 -0.313 0.000 2.363 117 H HA -0.093 4.443 4.556 -0.033 0.000 0.301 117 H C 1.401 176.396 175.328 -0.555 0.000 1.074 117 H CA 1.417 57.139 56.048 -0.543 0.000 1.354 117 H CB -0.028 29.323 29.762 -0.686 0.000 1.397 117 H HN 0.341 nan 8.280 nan 0.000 0.516 118 F N 0.106 120.004 119.950 -0.088 0.000 2.714 118 F HA 0.174 4.681 4.527 -0.034 0.000 0.294 118 F C 1.937 177.734 175.800 -0.005 0.000 1.120 118 F CA 0.423 58.401 58.000 -0.038 0.000 1.398 118 F CB 0.303 39.365 39.000 0.102 0.000 1.120 118 F HN 0.376 nan 8.300 nan 0.000 0.589 119 G N 1.632 110.513 108.800 0.135 0.000 2.574 119 G HA2 -0.477 3.464 3.960 -0.033 0.000 0.286 119 G HA3 -0.477 3.464 3.960 -0.033 0.000 0.286 119 G C 1.208 176.212 174.900 0.174 0.000 1.212 119 G CA 0.562 45.727 45.100 0.109 0.000 0.979 119 G HN 0.405 nan 8.290 nan 0.000 0.557 120 K N 1.017 121.488 120.400 0.119 0.000 2.218 120 K HA -0.181 4.120 4.320 -0.033 0.000 0.205 120 K C 2.182 178.859 176.600 0.129 0.000 1.046 120 K CA 2.447 58.800 56.287 0.110 0.000 0.933 120 K CB -0.242 32.299 32.500 0.069 0.000 0.728 120 K HN 0.666 nan 8.250 nan 0.000 0.454 121 E N -0.116 120.183 120.200 0.164 0.000 2.204 121 E HA -0.166 4.164 4.350 -0.033 0.000 0.194 121 E C 0.000 176.705 176.600 0.174 0.000 0.989 121 E CA 0.342 56.836 56.400 0.156 0.000 0.824 121 E CB -0.067 29.748 29.700 0.192 0.000 0.756 121 E HN 0.357 nan 8.360 nan 0.000 0.477 122 F N 3.016 123.018 119.950 0.087 0.000 2.661 122 F HA 0.081 4.586 4.527 -0.037 0.000 0.356 122 F C 0.175 176.011 175.800 0.061 0.000 1.244 122 F CA -0.139 57.899 58.000 0.065 0.000 1.290 122 F CB -0.538 38.523 39.000 0.101 0.000 1.677 122 F HN -0.136 nan 8.300 nan 0.000 0.649 123 T N 1.512 116.003 114.554 -0.104 0.000 2.766 123 T HA 0.179 4.509 4.350 -0.033 0.000 0.295 123 T C -1.526 173.073 174.700 -0.169 0.000 1.024 123 T CA -1.379 60.673 62.100 -0.080 0.000 1.018 123 T CB 0.995 69.830 68.868 -0.055 0.000 1.002 123 T HN 0.150 nan 8.240 nan 0.000 0.532 124 P HA -0.025 nan 4.420 nan 0.000 0.215 124 P C -1.461 175.779 177.300 -0.101 0.000 1.157 124 P CA 1.277 64.334 63.100 -0.071 0.000 0.874 124 P CB -1.126 30.562 31.700 -0.021 0.000 0.790 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.581 178.810 177.300 -0.118 0.000 1.150 125 P CA 0.973 64.025 63.100 -0.081 0.000 0.832 125 P CB -0.468 31.198 31.700 -0.057 0.000 0.787 126 V N 0.273 120.078 119.914 -0.180 0.000 2.287 126 V HA -0.304 3.796 4.120 -0.033 0.000 0.248 126 V C 2.737 178.636 176.094 -0.326 0.000 1.053 126 V CA 2.099 64.264 62.300 -0.226 0.000 1.027 126 V CB -1.298 30.361 31.823 -0.273 0.000 0.646 126 V HN 0.212 nan 8.190 nan 0.000 0.447 127 Q N 0.006 119.449 119.800 -0.596 0.000 2.061 127 Q HA -0.251 4.069 4.340 -0.033 0.000 0.204 127 Q C 2.300 178.282 176.000 -0.030 0.000 0.984 127 Q CA 2.215 57.777 55.803 -0.402 0.000 0.846 127 Q CB -0.343 28.256 28.738 -0.233 0.000 0.902 127 Q HN 0.609 nan 8.270 nan 0.000 0.421 128 A N 1.066 123.857 122.820 -0.049 0.000 1.873 128 A HA -0.244 4.057 4.320 -0.033 0.000 0.218 128 A C 2.352 179.938 177.584 0.003 0.000 1.193 128 A CA 2.287 54.322 52.037 -0.003 0.000 0.629 128 A CB -1.309 17.679 19.000 -0.019 0.000 0.826 128 A HN 0.625 nan 8.150 nan 0.000 0.447 129 A N -1.626 121.175 122.820 -0.033 0.000 1.865 129 A HA -0.145 4.155 4.320 -0.033 0.000 0.217 129 A C 2.106 179.628 177.584 -0.104 0.000 1.191 129 A CA 1.754 53.741 52.037 -0.083 0.000 0.623 129 A CB -0.954 17.965 19.000 -0.134 0.000 0.826 129 A HN 0.604 nan 8.150 nan 0.000 0.444 130 Y N 0.354 120.655 120.300 0.001 0.000 2.207 130 Y HA -0.249 4.280 4.550 -0.036 0.000 0.287 130 Y C 2.878 178.826 175.900 0.081 0.000 1.156 130 Y CA 1.837 59.981 58.100 0.075 0.000 1.182 130 Y CB -0.118 38.469 38.460 0.210 0.000 0.979 130 Y HN 0.349 nan 8.280 nan 0.000 0.521 131 Q N 0.394 120.312 119.800 0.197 0.000 2.084 131 Q HA -0.195 4.125 4.340 -0.033 0.000 0.202 131 Q C 2.085 178.138 176.000 0.088 0.000 0.978 131 Q CA 1.414 57.303 55.803 0.144 0.000 0.844 131 Q CB -0.350 28.456 28.738 0.113 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.426 132 K N 0.064 120.489 120.400 0.042 0.000 2.057 132 K HA -0.097 4.203 4.320 -0.033 0.000 0.207 132 K C 2.243 178.843 176.600 0.001 0.000 1.049 132 K CA 1.243 57.536 56.287 0.011 0.000 0.931 132 K CB -0.108 32.382 32.500 -0.017 0.000 0.714 132 K HN -0.014 nan 8.250 nan 0.000 0.440 133 V N 1.367 121.270 119.914 -0.018 0.000 2.255 133 V HA -0.242 3.859 4.120 -0.033 0.000 0.247 133 V C 2.377 178.510 176.094 0.066 0.000 1.051 133 V CA 2.090 64.378 62.300 -0.019 0.000 1.018 133 V CB -0.594 31.168 31.823 -0.102 0.000 0.641 133 V HN 0.265 nan 8.190 nan 0.000 0.445 134 V N -1.095 118.906 119.914 0.146 0.000 2.667 134 V HA -0.011 4.089 4.120 -0.033 0.000 0.252 134 V C 2.419 178.588 176.094 0.126 0.000 1.065 134 V CA 1.599 64.033 62.300 0.223 0.000 1.083 134 V CB -1.164 30.821 31.823 0.271 0.000 0.692 134 V HN 0.376 nan 8.190 nan 0.000 0.468 135 A N 1.563 124.434 122.820 0.086 0.000 1.898 135 A HA 0.088 4.388 4.320 -0.033 0.000 0.216 135 A C 2.385 179.978 177.584 0.015 0.000 1.181 135 A CA 1.859 53.931 52.037 0.057 0.000 0.620 135 A CB -1.458 17.573 19.000 0.052 0.000 0.819 135 A HN 0.666 nan 8.150 nan 0.000 0.442 136 G N -0.372 108.422 108.800 -0.010 0.000 2.421 136 G HA2 -0.133 3.808 3.960 -0.033 0.000 0.216 136 G HA3 -0.133 3.808 3.960 -0.033 0.000 0.216 136 G C 1.527 176.347 174.900 -0.133 0.000 1.171 136 G CA 1.320 46.390 45.100 -0.050 0.000 0.775 136 G HN 0.311 nan 8.290 nan 0.000 0.543 137 V N 1.760 121.551 119.914 -0.205 0.000 2.255 137 V HA -0.184 3.916 4.120 -0.033 0.000 0.247 137 V C 3.369 179.133 176.094 -0.550 0.000 1.051 137 V CA 2.182 64.145 62.300 -0.561 0.000 1.018 137 V CB -1.116 30.356 31.823 -0.586 0.000 0.641 137 V HN 0.492 nan 8.190 nan 0.000 0.445 138 A N 0.246 122.927 122.820 -0.232 0.000 1.892 138 A HA -0.340 3.961 4.320 -0.033 0.000 0.218 138 A C 2.235 179.844 177.584 0.041 0.000 1.188 138 A CA 2.409 54.423 52.037 -0.039 0.000 0.631 138 A CB -0.969 18.111 19.000 0.133 0.000 0.822 138 A HN 0.653 nan 8.150 nan 0.000 0.447 139 N N 0.146 118.872 118.700 0.042 0.000 2.120 139 N HA -0.150 4.570 4.740 -0.033 0.000 0.188 139 N C 1.957 177.533 175.510 0.111 0.000 1.024 139 N CA 1.558 54.699 53.050 0.152 0.000 0.852 139 N CB -0.236 38.322 38.487 0.118 0.000 1.003 139 N HN 0.389 nan 8.380 nan 0.000 0.424 140 A N 1.271 124.056 122.820 -0.059 0.000 1.902 140 A HA -0.104 4.196 4.320 -0.033 0.000 0.217 140 A C 2.160 179.664 177.584 -0.133 0.000 1.181 140 A CA 0.808 52.799 52.037 -0.077 0.000 0.623 140 A CB -0.725 18.212 19.000 -0.104 0.000 0.818 140 A HN 0.361 nan 8.150 nan 0.000 0.443 141 L N -0.555 120.444 121.223 -0.374 0.000 2.201 141 L HA 0.018 4.339 4.340 -0.033 0.000 0.212 141 L C 2.381 179.136 176.870 -0.193 0.000 1.105 141 L CA 1.769 56.313 54.840 -0.493 0.000 0.775 141 L CB -0.385 40.998 42.059 -1.125 0.000 0.913 141 L HN 0.325 nan 8.230 nan 0.000 0.440 142 A N -2.401 120.451 122.820 0.053 0.000 2.251 142 A HA -0.098 4.202 4.320 -0.033 0.000 0.209 142 A C 2.067 179.402 177.584 -0.416 0.000 1.187 142 A CA 0.366 52.497 52.037 0.155 0.000 0.823 142 A CB -1.064 18.133 19.000 0.328 0.000 0.846 142 A HN 0.638 nan 8.150 nan 0.000 0.486 143 H N 0.689 119.545 119.070 -0.357 0.000 2.387 143 H HA -0.101 4.434 4.556 -0.034 0.000 0.299 143 H C 1.117 176.277 175.328 -0.280 0.000 1.099 143 H CA 1.623 57.469 56.048 -0.336 0.000 1.315 143 H CB 0.159 29.873 29.762 -0.081 0.000 1.380 143 H HN 0.209 nan 8.280 nan 0.000 0.513 144 K N 0.622 120.842 120.400 -0.300 0.000 2.360 144 K HA -0.145 4.155 4.320 -0.033 0.000 0.201 144 K C 1.496 177.902 176.600 -0.323 0.000 1.046 144 K CA 0.726 56.821 56.287 -0.321 0.000 0.940 144 K CB -0.422 31.911 32.500 -0.279 0.000 0.748 144 K HN 0.491 nan 8.250 nan 0.000 0.465 145 Y N -0.377 119.787 120.300 -0.227 0.000 2.511 145 Y HA 0.073 4.614 4.550 -0.016 0.000 0.279 145 Y C 0.939 176.825 175.900 -0.024 0.000 1.157 145 Y CA -0.132 57.902 58.100 -0.110 0.000 1.300 145 Y CB -0.159 38.268 38.460 -0.054 0.000 1.052 145 Y HN 0.161 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.066 119.070 -0.006 0.000 2.539 146 H HA 0.000 4.531 4.556 -0.042 0.000 0.296 146 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 146 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496