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 3cdk_1_D DATA FIRST_RESID 2 DATA SEQUENCE KEARKRMVKR AVQEIKDGMN VNLGIGMPTL VANEIPDGVH VMLQSENGLL DATA SEQUENCE GIGPYPLEGT EDADLINAGK ETITEVTGAS YFDSAESFAM IRGGHIDLAI DATA SEQUENCE LGGMEVSEQG DLANWMIPGX MVKGMGGAMD LVNGAKRIVV IMEHVNXXXX DATA SEQUENCE SKVKKTCSLP LTGQKVVHRL ITDLAVFDFV NGRMTLTELX XXXTIEEVYE DATA SEQUENCE KTEADFAVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.016 0.000 0.988 2 K CA 0.000 56.296 56.287 0.016 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 E N 1.003 121.210 120.200 0.012 0.000 2.273 3 E HA -0.204 4.147 4.350 0.000 0.000 0.198 3 E C 1.452 178.059 176.600 0.012 0.000 1.002 3 E CA 1.184 57.590 56.400 0.010 0.000 0.828 3 E CB 0.005 29.709 29.700 0.006 0.000 0.747 3 E HN 0.395 nan 8.360 nan 0.000 0.491 4 A N 2.655 125.483 122.820 0.014 0.000 1.894 4 A HA -0.300 4.020 4.320 0.000 0.000 0.220 4 A C 2.224 179.822 177.584 0.023 0.000 1.237 4 A CA 2.500 54.548 52.037 0.019 0.000 0.660 4 A CB -0.963 18.052 19.000 0.025 0.000 0.835 4 A HN 0.352 nan 8.150 nan 0.000 0.461 5 R N 0.199 120.715 120.500 0.026 0.000 2.152 5 R HA -0.096 4.244 4.340 0.000 0.000 0.232 5 R C 1.893 178.207 176.300 0.024 0.000 1.117 5 R CA 2.120 58.238 56.100 0.029 0.000 0.981 5 R CB -0.562 29.757 30.300 0.031 0.000 0.870 5 R HN 0.610 nan 8.270 nan 0.000 0.451 6 K N 0.513 120.924 120.400 0.018 0.000 2.057 6 K HA -0.035 4.285 4.320 0.000 0.000 0.206 6 K C 2.386 178.992 176.600 0.010 0.000 1.050 6 K CA 1.114 57.409 56.287 0.014 0.000 0.935 6 K CB 0.005 32.512 32.500 0.011 0.000 0.715 6 K HN 0.147 nan 8.250 nan 0.000 0.439 7 R N -0.093 120.412 120.500 0.009 0.000 2.120 7 R HA -0.086 4.254 4.340 0.000 0.000 0.234 7 R C 2.274 178.579 176.300 0.008 0.000 1.123 7 R CA 1.466 57.569 56.100 0.004 0.000 0.975 7 R CB -0.119 30.181 30.300 -0.000 0.000 0.866 7 R HN 0.300 nan 8.270 nan 0.000 0.446 8 M N -0.412 119.199 119.600 0.018 0.000 2.200 8 M HA -0.119 4.361 4.480 0.000 0.000 0.265 8 M C 2.143 178.457 176.300 0.024 0.000 1.066 8 M CA 1.191 56.506 55.300 0.026 0.000 1.127 8 M CB 0.206 32.829 32.600 0.038 0.000 1.379 8 M HN -0.018 nan 8.290 nan 0.000 0.420 9 V N -0.071 119.855 119.914 0.021 0.000 2.407 9 V HA -0.200 3.920 4.120 0.000 0.000 0.245 9 V C 2.360 178.460 176.094 0.011 0.000 1.041 9 V CA 1.280 63.591 62.300 0.018 0.000 1.040 9 V CB -0.585 31.250 31.823 0.019 0.000 0.671 9 V HN 0.329 nan 8.190 nan 0.000 0.455 10 K N 0.459 120.863 120.400 0.007 0.000 2.034 10 K HA -0.250 4.070 4.320 0.000 0.000 0.214 10 K C 2.313 178.912 176.600 -0.001 0.000 1.051 10 K CA 1.898 58.185 56.287 0.001 0.000 0.931 10 K CB -0.473 32.026 32.500 -0.002 0.000 0.715 10 K HN 0.213 nan 8.250 nan 0.000 0.446 11 R N 0.847 121.347 120.500 0.000 0.000 2.120 11 R HA -0.033 4.307 4.340 0.000 0.000 0.234 11 R C 1.889 178.192 176.300 0.006 0.000 1.123 11 R CA 1.663 57.762 56.100 -0.002 0.000 0.975 11 R CB -0.646 29.652 30.300 -0.004 0.000 0.866 11 R HN 0.226 nan 8.270 nan 0.000 0.446 12 A N -0.444 122.384 122.820 0.013 0.000 1.968 12 A HA -0.010 4.311 4.320 0.000 0.000 0.217 12 A C 2.190 179.780 177.584 0.011 0.000 1.169 12 A CA 1.250 53.298 52.037 0.019 0.000 0.638 12 A CB -0.432 18.584 19.000 0.025 0.000 0.812 12 A HN 0.157 nan 8.150 nan 0.000 0.446 13 V N 0.390 120.306 119.914 0.004 0.000 2.453 13 V HA -0.336 3.784 4.120 0.000 0.000 0.252 13 V C 2.382 178.472 176.094 -0.006 0.000 1.068 13 V CA 2.244 64.542 62.300 -0.004 0.000 1.070 13 V CB -0.961 30.857 31.823 -0.009 0.000 0.664 13 V HN 0.687 nan 8.190 nan 0.000 0.461 14 Q N -0.838 118.960 119.800 -0.004 0.000 2.435 14 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 14 Q C 1.895 177.894 176.000 -0.003 0.000 0.956 14 Q CA 0.494 56.293 55.803 -0.007 0.000 0.917 14 Q CB 0.007 28.740 28.738 -0.009 0.000 0.997 14 Q HN 0.582 nan 8.270 nan 0.000 0.497 15 E N 0.499 120.702 120.200 0.005 0.000 2.442 15 E HA 0.033 4.383 4.350 0.000 0.000 0.195 15 E C 0.325 176.928 176.600 0.006 0.000 1.030 15 E CA 0.171 56.578 56.400 0.012 0.000 0.869 15 E CB 0.406 30.122 29.700 0.028 0.000 0.857 15 E HN 0.330 nan 8.360 nan 0.000 0.505 16 I N 2.203 122.773 120.570 -0.000 0.000 2.291 16 I HA 0.081 4.252 4.170 0.000 0.000 0.290 16 I C -0.273 175.836 176.117 -0.013 0.000 1.050 16 I CA -0.384 60.913 61.300 -0.005 0.000 1.245 16 I CB 0.173 38.169 38.000 -0.007 0.000 1.405 16 I HN -0.248 nan 8.210 nan 0.000 0.478 17 K N 5.176 125.569 120.400 -0.012 0.000 2.109 17 K HA 0.237 4.557 4.320 0.000 0.000 0.243 17 K C -0.288 176.302 176.600 -0.018 0.000 1.006 17 K CA -0.858 55.418 56.287 -0.017 0.000 0.917 17 K CB 0.557 33.049 32.500 -0.013 0.000 1.081 17 K HN 0.490 nan 8.250 nan 0.000 0.468 18 D N -0.007 120.380 120.400 -0.023 0.000 2.443 18 D HA 0.019 4.659 4.640 0.000 0.000 0.239 18 D C 0.945 177.249 176.300 0.008 0.000 1.136 18 D CA 1.739 55.728 54.000 -0.017 0.000 0.879 18 D CB 0.799 41.586 40.800 -0.022 0.000 1.195 18 D HN 0.724 nan 8.370 nan 0.000 0.443 19 G N 3.220 112.035 108.800 0.026 0.000 2.225 19 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 19 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 19 G C 0.861 175.771 174.900 0.016 0.000 0.988 19 G CA 0.416 45.532 45.100 0.028 0.000 0.625 19 G HN 0.538 nan 8.290 nan 0.000 0.527 20 M N 0.782 120.387 119.600 0.009 0.000 2.250 20 M HA 0.172 4.652 4.480 0.000 0.000 0.325 20 M C 0.107 176.411 176.300 0.007 0.000 1.084 20 M CA 0.501 55.804 55.300 0.005 0.000 1.161 20 M CB 0.147 32.747 32.600 0.001 0.000 1.481 20 M HN 0.145 nan 8.290 nan 0.000 0.449 21 N N 1.762 120.466 118.700 0.006 0.000 2.446 21 N HA 0.422 5.162 4.740 0.000 0.000 0.265 21 N C -1.414 174.100 175.510 0.006 0.000 0.975 21 N CA -0.221 52.832 53.050 0.006 0.000 0.928 21 N CB 1.805 40.295 38.487 0.005 0.000 1.160 21 N HN 0.271 nan 8.380 nan 0.000 0.495 22 V N 2.178 122.094 119.914 0.004 0.000 2.628 22 V HA 0.391 4.511 4.120 0.000 0.000 0.306 22 V C 0.182 176.279 176.094 0.005 0.000 1.045 22 V CA -0.984 61.320 62.300 0.006 0.000 0.905 22 V CB 2.277 34.103 31.823 0.005 0.000 0.997 22 V HN 0.595 nan 8.190 nan 0.000 0.436 23 N N 3.500 122.205 118.700 0.008 0.000 2.407 23 N HA 0.361 5.101 4.740 0.000 0.000 0.277 23 N C -1.718 173.802 175.510 0.017 0.000 0.995 23 N CA -0.531 52.523 53.050 0.007 0.000 0.903 23 N CB 1.702 40.187 38.487 -0.003 0.000 1.218 23 N HN 0.392 nan 8.380 nan 0.000 0.487 24 L N 2.801 124.033 121.223 0.016 0.000 2.257 24 L HA 0.440 4.780 4.340 0.000 0.000 0.290 24 L C 1.367 178.257 176.870 0.033 0.000 1.044 24 L CA -0.563 54.291 54.840 0.023 0.000 0.810 24 L CB 0.667 42.735 42.059 0.015 0.000 1.193 24 L HN 0.554 nan 8.230 nan 0.000 0.425 25 G N 2.998 111.823 108.800 0.042 0.000 2.594 25 G HA2 0.275 4.236 3.960 0.000 0.000 0.243 25 G HA3 0.275 4.236 3.960 0.000 0.000 0.243 25 G C 0.058 174.991 174.900 0.055 0.000 1.229 25 G CA -0.454 44.677 45.100 0.052 0.000 0.843 25 G HN 0.585 nan 8.290 nan 0.000 0.578 26 I N 1.117 121.724 120.570 0.062 0.000 2.892 26 I HA 0.424 4.594 4.170 0.000 0.000 0.287 26 I C 1.176 177.330 176.117 0.061 0.000 1.205 26 I CA 1.920 63.258 61.300 0.064 0.000 1.409 26 I CB 0.449 38.490 38.000 0.067 0.000 1.367 26 I HN 1.479 nan 8.210 nan 0.000 0.597 27 G N 5.574 114.411 108.800 0.061 0.000 2.545 27 G HA2 -0.346 3.614 3.960 0.000 0.000 0.240 27 G HA3 -0.346 3.614 3.960 0.000 0.000 0.240 27 G C 0.597 175.529 174.900 0.055 0.000 1.172 27 G CA 0.246 45.380 45.100 0.056 0.000 0.949 27 G HN 0.896 nan 8.290 nan 0.000 0.574 28 M N 1.532 121.162 119.600 0.050 0.000 2.082 28 M HA -0.013 4.467 4.480 0.000 0.000 0.258 28 M C -0.167 176.160 176.300 0.045 0.000 1.069 28 M CA 3.496 58.825 55.300 0.047 0.000 1.102 28 M CB -0.804 31.823 32.600 0.046 0.000 1.336 28 M HN 0.393 nan 8.290 nan 0.000 0.404 29 P HA -0.107 nan 4.420 nan 0.000 0.222 29 P C 1.238 178.557 177.300 0.032 0.000 1.147 29 P CA 1.859 64.982 63.100 0.039 0.000 0.790 29 P CB -0.622 31.103 31.700 0.041 0.000 0.780 30 T N -3.467 111.110 114.554 0.038 0.000 3.007 30 T HA -0.070 4.280 4.350 0.000 0.000 0.270 30 T C 1.613 176.326 174.700 0.021 0.000 1.107 30 T CA 0.648 62.767 62.100 0.031 0.000 1.118 30 T CB -0.965 67.935 68.868 0.052 0.000 0.889 30 T HN -0.123 nan 8.240 nan 0.000 0.506 31 L N 0.978 122.220 121.223 0.032 0.000 2.201 31 L HA 0.116 4.456 4.340 0.000 0.000 0.212 31 L C 2.783 179.658 176.870 0.008 0.000 1.105 31 L CA 0.746 55.603 54.840 0.029 0.000 0.775 31 L CB -0.776 41.306 42.059 0.039 0.000 0.913 31 L HN 0.174 nan 8.230 nan 0.000 0.440 32 V N -0.205 119.713 119.914 0.007 0.000 2.380 32 V HA -0.369 3.751 4.120 0.000 0.000 0.251 32 V C 2.731 178.816 176.094 -0.016 0.000 1.063 32 V CA 1.530 63.830 62.300 0.000 0.000 1.055 32 V CB -1.158 30.668 31.823 0.005 0.000 0.657 32 V HN 0.539 nan 8.190 nan 0.000 0.455 33 A N 0.215 123.018 122.820 -0.028 0.000 1.954 33 A HA -0.335 3.986 4.320 0.000 0.000 0.222 33 A C 1.819 179.370 177.584 -0.055 0.000 1.199 33 A CA 2.512 54.517 52.037 -0.052 0.000 0.657 33 A CB -0.810 18.136 19.000 -0.091 0.000 0.823 33 A HN 0.724 nan 8.150 nan 0.000 0.463 34 N N -0.646 118.025 118.700 -0.048 0.000 2.322 34 N HA 0.049 4.789 4.740 0.000 0.000 0.216 34 N C -0.087 175.411 175.510 -0.021 0.000 1.144 34 N CA 0.155 53.181 53.050 -0.039 0.000 0.830 34 N CB 0.308 38.776 38.487 -0.031 0.000 1.034 34 N HN 0.455 nan 8.380 nan 0.000 0.484 35 E N 0.228 120.416 120.200 -0.020 0.000 2.676 35 E HA 0.207 4.557 4.350 0.000 0.000 0.225 35 E C 0.231 176.819 176.600 -0.021 0.000 0.944 35 E CA -0.215 56.176 56.400 -0.016 0.000 1.156 35 E CB 1.027 30.721 29.700 -0.009 0.000 1.117 35 E HN 0.258 nan 8.360 nan 0.000 0.523 36 I N 4.400 124.955 120.570 -0.026 0.000 2.664 36 I HA -0.011 4.160 4.170 0.000 0.000 0.284 36 I C -1.922 174.173 176.117 -0.036 0.000 1.154 36 I CA -1.065 60.215 61.300 -0.032 0.000 1.402 36 I CB 0.047 38.027 38.000 -0.033 0.000 1.395 36 I HN -0.241 nan 8.210 nan 0.000 0.545 37 P HA 0.086 nan 4.420 nan 0.000 0.272 37 P C 0.129 177.390 177.300 -0.065 0.000 1.230 37 P CA -0.345 62.726 63.100 -0.047 0.000 0.788 37 P CB 0.606 32.275 31.700 -0.051 0.000 0.949 38 D N 1.133 121.502 120.400 -0.052 0.000 2.104 38 D HA -0.133 4.507 4.640 0.000 0.000 0.194 38 D C 2.199 178.414 176.300 -0.142 0.000 0.994 38 D CA 1.991 55.961 54.000 -0.050 0.000 0.830 38 D CB -1.078 39.715 40.800 -0.012 0.000 0.959 38 D HN 0.576 nan 8.370 nan 0.000 0.452 39 G N 0.429 109.139 108.800 -0.150 0.000 2.517 39 G HA2 -0.190 3.770 3.960 0.000 0.000 0.222 39 G HA3 -0.190 3.770 3.960 0.000 0.000 0.222 39 G C 0.662 175.280 174.900 -0.470 0.000 1.109 39 G CA 0.598 45.557 45.100 -0.236 0.000 0.746 39 G HN 0.271 nan 8.290 nan 0.000 0.576 40 V N 1.648 121.344 119.914 -0.363 0.000 2.320 40 V HA 0.264 4.384 4.120 0.000 0.000 0.265 40 V C -0.686 175.232 176.094 -0.293 0.000 1.048 40 V CA -0.859 61.259 62.300 -0.303 0.000 0.865 40 V CB 0.340 32.081 31.823 -0.136 0.000 1.043 40 V HN 0.370 nan 8.190 nan 0.000 0.474 41 H N 2.939 122.002 119.070 -0.011 0.000 2.652 41 H HA 0.735 5.291 4.556 0.000 0.000 0.298 41 H C -0.295 175.026 175.328 -0.013 0.000 1.076 41 H CA -0.503 55.537 56.048 -0.012 0.000 1.360 41 H CB 1.393 31.148 29.762 -0.011 0.000 1.421 41 H HN 0.449 nan 8.280 nan 0.000 0.464 42 V N 3.746 123.710 119.914 0.084 0.000 3.204 42 V HA 0.225 4.345 4.120 0.000 0.000 0.298 42 V C -0.949 175.158 176.094 0.022 0.000 1.328 42 V CA -0.975 61.347 62.300 0.037 0.000 1.035 42 V CB 2.614 34.443 31.823 0.011 0.000 1.095 42 V HN 0.684 nan 8.190 nan 0.000 0.442 43 M N 3.434 123.040 119.600 0.010 0.000 2.294 43 M HA 0.547 5.028 4.480 0.000 0.000 0.335 43 M C -1.322 174.977 176.300 -0.003 0.000 1.079 43 M CA -0.773 54.527 55.300 -0.000 0.000 0.982 43 M CB 1.311 33.910 32.600 -0.002 0.000 1.651 43 M HN 0.272 nan 8.290 nan 0.000 0.437 44 L N 3.295 124.512 121.223 -0.011 0.000 2.264 44 L HA 0.384 4.724 4.340 0.000 0.000 0.289 44 L C 0.260 177.126 176.870 -0.007 0.000 1.044 44 L CA 0.067 54.900 54.840 -0.011 0.000 0.807 44 L CB 0.981 43.026 42.059 -0.023 0.000 1.192 44 L HN 0.588 nan 8.230 nan 0.000 0.425 45 Q N 1.959 121.762 119.800 0.005 0.000 2.278 45 Q HA 0.281 4.621 4.340 0.000 0.000 0.257 45 Q C -0.835 175.168 176.000 0.005 0.000 0.928 45 Q CA -0.091 55.727 55.803 0.025 0.000 0.932 45 Q CB 1.618 30.376 28.738 0.032 0.000 1.221 45 Q HN 0.589 nan 8.270 nan 0.000 0.434 46 S N 2.719 118.417 115.700 -0.004 0.000 2.429 46 S HA 0.078 4.548 4.470 0.000 0.000 0.302 46 S C 1.031 175.621 174.600 -0.017 0.000 1.115 46 S CA -0.556 57.638 58.200 -0.011 0.000 1.095 46 S CB 0.606 63.798 63.200 -0.014 0.000 0.987 46 S HN 0.646 nan 8.310 nan 0.000 0.474 47 E N 4.127 124.308 120.200 -0.031 0.000 2.401 47 E HA -0.222 4.128 4.350 0.000 0.000 0.199 47 E C 0.743 177.363 176.600 0.033 0.000 1.023 47 E CA 1.213 57.552 56.400 -0.102 0.000 0.859 47 E CB -0.686 28.921 29.700 -0.155 0.000 0.780 47 E HN 0.909 nan 8.360 nan 0.000 0.523 48 N N 0.199 118.928 118.700 0.049 0.000 2.461 48 N HA 0.084 4.824 4.740 0.000 0.000 0.188 48 N C 0.879 176.381 175.510 -0.012 0.000 1.134 48 N CA 0.355 53.442 53.050 0.061 0.000 0.878 48 N CB 0.396 38.915 38.487 0.054 0.000 0.972 48 N HN 0.211 nan 8.380 nan 0.000 0.456 49 G N 0.092 108.816 108.800 -0.127 0.000 2.189 49 G HA2 -0.083 3.877 3.960 0.000 0.000 0.113 49 G HA3 -0.083 3.877 3.960 0.000 0.000 0.113 49 G C -0.964 173.354 174.900 -0.971 0.000 1.038 49 G CA -0.334 44.457 45.100 -0.515 0.000 0.704 49 G HN 0.291 nan 8.290 nan 0.000 0.490 50 L N 0.386 121.205 121.223 -0.675 0.000 2.409 50 L HA 0.924 5.264 4.340 0.000 0.000 0.272 50 L C -1.008 175.693 176.870 -0.282 0.000 0.980 50 L CA -1.567 52.927 54.840 -0.577 0.000 0.826 50 L CB 1.808 43.721 42.059 -0.243 0.000 1.268 50 L HN 0.239 nan 8.230 nan 0.000 0.407 51 L N 6.027 127.171 121.223 -0.132 0.000 2.276 51 L HA 0.849 5.189 4.340 0.000 0.000 0.286 51 L C 0.536 177.360 176.870 -0.077 0.000 1.024 51 L CA 0.793 55.681 54.840 0.081 0.000 0.826 51 L CB 1.044 43.266 42.059 0.272 0.000 1.211 51 L HN 0.869 nan 8.230 nan 0.000 0.422 52 G N 5.008 113.766 108.800 -0.070 0.000 2.247 52 G HA2 -0.137 3.823 3.960 0.000 0.000 0.111 52 G HA3 -0.137 3.823 3.960 0.000 0.000 0.111 52 G C 0.045 174.894 174.900 -0.085 0.000 1.045 52 G CA -0.357 44.693 45.100 -0.084 0.000 0.715 52 G HN 0.588 nan 8.290 nan 0.000 0.485 53 I N 1.159 121.689 120.570 -0.066 0.000 2.906 53 I HA 0.283 4.453 4.170 0.000 0.000 0.301 53 I C 1.392 177.475 176.117 -0.056 0.000 1.221 53 I CA 1.508 62.776 61.300 -0.052 0.000 1.435 53 I CB 0.449 38.423 38.000 -0.044 0.000 1.345 53 I HN 0.288 nan 8.210 nan 0.000 0.558 54 G N 6.800 115.567 108.800 -0.055 0.000 3.013 54 G HA2 0.701 4.662 3.960 0.000 0.000 0.278 54 G HA3 0.701 4.662 3.960 0.000 0.000 0.278 54 G C -2.864 171.970 174.900 -0.109 0.000 1.353 54 G CA -1.242 43.821 45.100 -0.063 0.000 1.043 54 G HN 0.307 nan 8.290 nan 0.000 0.523 55 P HA 0.202 nan 4.420 nan 0.000 0.274 55 P C -0.820 176.401 177.300 -0.132 0.000 1.260 55 P CA -0.403 62.575 63.100 -0.203 0.000 0.793 55 P CB 0.230 31.867 31.700 -0.105 0.000 1.048 56 Y N -0.349 119.959 120.300 0.012 0.000 2.480 56 Y HA 0.181 4.731 4.550 0.000 0.000 0.338 56 Y C -1.430 174.477 175.900 0.012 0.000 1.220 56 Y CA -1.595 56.513 58.100 0.012 0.000 1.430 56 Y CB -1.491 36.976 38.460 0.011 0.000 1.311 56 Y HN 0.294 nan 8.280 nan 0.000 0.575 57 P HA 0.209 nan 4.420 nan 0.000 0.276 57 P C -0.712 176.634 177.300 0.078 0.000 1.244 57 P CA -0.678 62.483 63.100 0.102 0.000 0.801 57 P CB 0.807 32.555 31.700 0.080 0.000 1.006 58 L N 1.596 122.852 121.223 0.054 0.000 2.455 58 L HA 0.027 4.367 4.340 0.000 0.000 0.272 58 L C 1.089 177.976 176.870 0.027 0.000 1.174 58 L CA 0.162 55.025 54.840 0.038 0.000 0.869 58 L CB -0.169 41.908 42.059 0.030 0.000 1.130 58 L HN 0.416 nan 8.230 nan 0.000 0.474 59 E N 2.815 123.027 120.200 0.020 0.000 2.765 59 E HA -0.050 4.300 4.350 0.000 0.000 0.256 59 E C 0.994 177.600 176.600 0.010 0.000 0.935 59 E CA 1.133 57.540 56.400 0.010 0.000 0.954 59 E CB 0.147 29.851 29.700 0.006 0.000 0.908 59 E HN 0.873 nan 8.360 nan 0.000 0.500 60 G N 2.964 111.768 108.800 0.007 0.000 2.175 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 60 G C 0.778 175.683 174.900 0.008 0.000 0.982 60 G CA 0.426 45.529 45.100 0.006 0.000 0.641 60 G HN 0.588 nan 8.290 nan 0.000 0.527 61 T N 0.173 114.734 114.554 0.013 0.000 3.087 61 T HA 0.351 4.701 4.350 0.000 0.000 0.283 61 T C 0.700 175.412 174.700 0.020 0.000 0.956 61 T CA 0.866 62.975 62.100 0.016 0.000 0.894 61 T CB 0.218 69.098 68.868 0.020 0.000 1.160 61 T HN 0.534 nan 8.240 nan 0.000 0.532 62 E N 2.103 122.314 120.200 0.019 0.000 2.438 62 E HA 0.354 4.704 4.350 0.000 0.000 0.261 62 E C -0.273 176.335 176.600 0.014 0.000 1.103 62 E CA -0.020 56.393 56.400 0.022 0.000 0.959 62 E CB 0.360 30.067 29.700 0.012 0.000 0.958 62 E HN 0.124 nan 8.360 nan 0.000 0.447 63 D N -0.389 120.019 120.400 0.014 0.000 2.788 63 D HA 0.357 4.997 4.640 0.000 0.000 0.247 63 D C 0.115 176.414 176.300 -0.002 0.000 1.236 63 D CA -0.446 53.555 54.000 0.002 0.000 0.898 63 D CB 1.389 42.188 40.800 -0.002 0.000 1.401 63 D HN 0.326 nan 8.370 nan 0.000 0.549 64 A N 3.502 126.317 122.820 -0.009 0.000 1.986 64 A HA -0.197 4.123 4.320 0.000 0.000 0.220 64 A C 1.448 179.021 177.584 -0.019 0.000 1.171 64 A CA 1.518 53.549 52.037 -0.011 0.000 0.640 64 A CB -0.216 18.776 19.000 -0.013 0.000 0.811 64 A HN 0.614 nan 8.150 nan 0.000 0.451 65 D N -1.222 119.157 120.400 -0.035 0.000 2.363 65 D HA 0.105 4.745 4.640 0.000 0.000 0.220 65 D C 0.169 176.428 176.300 -0.068 0.000 0.994 65 D CA 0.438 54.401 54.000 -0.062 0.000 0.890 65 D CB 0.109 40.853 40.800 -0.092 0.000 0.906 65 D HN 0.349 nan 8.370 nan 0.000 0.530 66 L N 1.822 123.028 121.223 -0.028 0.000 2.388 66 L HA 0.397 4.737 4.340 0.000 0.000 0.267 66 L C -0.798 176.097 176.870 0.042 0.000 0.995 66 L CA -0.452 54.393 54.840 0.008 0.000 0.864 66 L CB 0.747 42.823 42.059 0.029 0.000 1.216 66 L HN -0.137 nan 8.230 nan 0.000 0.430 67 I N 0.810 121.408 120.570 0.048 0.000 3.095 67 I HA 0.589 4.759 4.170 0.000 0.000 0.310 67 I C -0.994 175.162 176.117 0.064 0.000 1.196 67 I CA -1.017 60.319 61.300 0.059 0.000 0.985 67 I CB 2.228 40.253 38.000 0.042 0.000 1.250 67 I HN 0.430 nan 8.210 nan 0.000 0.446 68 N N 2.298 121.044 118.700 0.077 0.000 2.448 68 N HA 0.433 5.173 4.740 0.000 0.000 0.274 68 N C 0.722 176.269 175.510 0.061 0.000 1.239 68 N CA -0.106 52.984 53.050 0.067 0.000 0.982 68 N CB 0.886 39.423 38.487 0.083 0.000 1.199 68 N HN 0.831 nan 8.380 nan 0.000 0.576 69 A N -0.875 121.981 122.820 0.059 0.000 2.070 69 A HA 0.062 4.382 4.320 0.000 0.000 0.220 69 A C 1.764 179.388 177.584 0.067 0.000 1.159 69 A CA 1.470 53.546 52.037 0.066 0.000 0.656 69 A CB -1.438 17.605 19.000 0.072 0.000 0.800 69 A HN 0.818 nan 8.150 nan 0.000 0.453 70 G N -2.232 106.609 108.800 0.069 0.000 2.920 70 G HA2 0.258 4.218 3.960 0.000 0.000 0.208 70 G HA3 0.258 4.218 3.960 0.000 0.000 0.208 70 G C 0.717 175.650 174.900 0.056 0.000 1.159 70 G CA 0.583 45.722 45.100 0.065 0.000 0.784 70 G HN 0.326 nan 8.290 nan 0.000 0.535 71 K N -0.920 119.513 120.400 0.054 0.000 3.548 71 K HA -0.148 4.172 4.320 0.000 0.000 0.296 71 K C 0.241 176.864 176.600 0.038 0.000 1.324 71 K CA 0.919 57.230 56.287 0.041 0.000 0.976 71 K CB -1.600 30.919 32.500 0.031 0.000 1.294 71 K HN 0.644 nan 8.250 nan 0.000 0.464 72 E N 0.689 120.923 120.200 0.057 0.000 2.316 72 E HA 0.154 4.504 4.350 0.000 0.000 0.275 72 E C 0.049 176.702 176.600 0.089 0.000 1.029 72 E CA -0.153 56.280 56.400 0.054 0.000 0.871 72 E CB 0.852 30.612 29.700 0.100 0.000 1.022 72 E HN 0.018 nan 8.360 nan 0.000 0.418 73 T N 3.189 117.771 114.554 0.047 0.000 2.902 73 T HA 0.259 4.609 4.350 0.000 0.000 0.301 73 T C 0.088 174.896 174.700 0.181 0.000 1.012 73 T CA 0.204 62.346 62.100 0.071 0.000 1.151 73 T CB -0.185 68.696 68.868 0.021 0.000 0.946 73 T HN 0.426 nan 8.240 nan 0.000 0.542 74 I N 0.991 121.661 120.570 0.166 0.000 3.567 74 I HA 0.789 4.959 4.170 0.000 0.000 0.302 74 I C -0.460 175.723 176.117 0.110 0.000 1.158 74 I CA -1.052 60.359 61.300 0.186 0.000 1.027 74 I CB 2.247 40.321 38.000 0.122 0.000 1.363 74 I HN 0.322 nan 8.210 nan 0.000 0.480 75 T N 0.551 115.143 114.554 0.065 0.000 2.909 75 T HA 0.384 4.734 4.350 0.000 0.000 0.299 75 T C -1.169 173.550 174.700 0.031 0.000 1.073 75 T CA -0.583 61.546 62.100 0.049 0.000 0.999 75 T CB 1.743 70.630 68.868 0.032 0.000 1.098 75 T HN 0.780 nan 8.240 nan 0.000 0.477 76 E N 1.598 121.825 120.200 0.045 0.000 2.248 76 E HA 0.648 4.998 4.350 0.000 0.000 0.272 76 E C 0.139 176.734 176.600 -0.008 0.000 1.008 76 E CA -0.917 55.489 56.400 0.011 0.000 0.856 76 E CB 1.186 30.916 29.700 0.050 0.000 1.120 76 E HN 0.381 nan 8.360 nan 0.000 0.397 77 V N -0.079 119.813 119.914 -0.036 0.000 3.463 77 V HA 0.396 4.516 4.120 0.000 0.000 0.302 77 V C 0.344 176.423 176.094 -0.024 0.000 1.097 77 V CA -0.935 61.350 62.300 -0.025 0.000 1.003 77 V CB 1.104 32.911 31.823 -0.026 0.000 1.229 77 V HN 0.762 nan 8.190 nan 0.000 0.444 78 T N 1.562 116.106 114.554 -0.017 0.000 2.888 78 T HA 0.449 4.799 4.350 0.000 0.000 0.301 78 T C 0.997 175.682 174.700 -0.025 0.000 1.001 78 T CA 1.280 63.369 62.100 -0.017 0.000 1.147 78 T CB 0.039 68.898 68.868 -0.015 0.000 0.931 78 T HN 2.092 nan 8.240 nan 0.000 0.541 79 G N 2.465 111.251 108.800 -0.023 0.000 2.273 79 G HA2 -0.054 3.906 3.960 0.000 0.000 0.280 79 G HA3 -0.054 3.906 3.960 0.000 0.000 0.280 79 G C 0.289 175.163 174.900 -0.043 0.000 1.047 79 G CA -0.060 45.024 45.100 -0.026 0.000 0.869 79 G HN 1.127 nan 8.290 nan 0.000 0.502 80 A N -0.545 122.232 122.820 -0.072 0.000 2.310 80 A HA 0.895 5.215 4.320 0.000 0.000 0.260 80 A C 0.879 178.363 177.584 -0.167 0.000 1.112 80 A CA 0.801 52.753 52.037 -0.142 0.000 0.804 80 A CB 0.709 19.574 19.000 -0.224 0.000 1.081 80 A HN 2.122 nan 8.150 nan 0.000 0.499 81 S N -1.429 114.129 115.700 -0.236 0.000 2.564 81 S HA 0.714 5.184 4.470 0.000 0.000 0.274 81 S C -1.416 172.932 174.600 -0.420 0.000 1.124 81 S CA -0.615 57.484 58.200 -0.168 0.000 0.869 81 S CB 0.878 64.124 63.200 0.076 0.000 1.105 81 S HN 0.520 nan 8.310 nan 0.000 0.472 82 Y N 1.186 121.461 120.300 -0.042 0.000 2.446 82 Y HA 0.806 5.356 4.550 0.000 0.000 0.338 82 Y C -0.177 175.654 175.900 -0.115 0.000 1.055 82 Y CA -0.959 56.977 58.100 -0.275 0.000 1.101 82 Y CB 1.536 39.898 38.460 -0.163 0.000 1.221 82 Y HN 0.870 nan 8.280 nan 0.000 0.460 83 F N -1.248 118.793 119.950 0.153 0.000 2.779 83 F HA 0.483 5.010 4.527 0.001 0.000 0.316 83 F C -1.027 174.821 175.800 0.080 0.000 1.164 83 F CA -1.495 56.553 58.000 0.080 0.000 0.924 83 F CB 0.860 39.875 39.000 0.025 0.000 1.348 83 F HN 0.392 nan 8.300 nan 0.000 0.467 84 D N 0.052 120.634 120.400 0.304 0.000 2.437 84 D HA 0.291 4.931 4.640 0.000 0.000 0.259 84 D C 0.422 176.879 176.300 0.261 0.000 1.118 84 D CA -0.195 53.921 54.000 0.194 0.000 1.017 84 D CB 1.921 42.801 40.800 0.133 0.000 1.120 84 D HN 0.499 nan 8.370 nan 0.000 0.541 85 S N 0.422 116.246 115.700 0.207 0.000 2.359 85 S HA -0.152 4.318 4.470 0.000 0.000 0.224 85 S C 2.004 176.791 174.600 0.312 0.000 1.035 85 S CA 1.576 59.942 58.200 0.276 0.000 1.018 85 S CB -0.639 62.688 63.200 0.212 0.000 0.876 85 S HN 0.678 nan 8.310 nan 0.000 0.448 86 A N 1.314 124.253 122.820 0.199 0.000 1.917 86 A HA -0.206 4.115 4.320 0.000 0.000 0.219 86 A C 2.045 179.730 177.584 0.169 0.000 1.182 86 A CA 1.954 54.092 52.037 0.168 0.000 0.633 86 A CB -0.693 18.366 19.000 0.098 0.000 0.819 86 A HN 0.440 nan 8.150 nan 0.000 0.448 87 E N -0.611 119.677 120.200 0.146 0.000 2.077 87 E HA -0.113 4.237 4.350 0.000 0.000 0.193 87 E C 2.309 178.892 176.600 -0.029 0.000 0.989 87 E CA 1.189 57.616 56.400 0.044 0.000 0.800 87 E CB -0.258 29.465 29.700 0.039 0.000 0.746 87 E HN 0.552 nan 8.360 nan 0.000 0.452 88 S N -1.141 114.649 115.700 0.150 0.000 2.399 88 S HA -0.124 4.347 4.470 0.000 0.000 0.231 88 S C 1.410 175.912 174.600 -0.163 0.000 1.022 88 S CA 0.972 59.217 58.200 0.074 0.000 0.983 88 S CB -0.194 63.152 63.200 0.244 0.000 0.803 88 S HN 0.253 nan 8.310 nan 0.000 0.480 89 F N 0.975 120.959 119.950 0.057 0.000 2.698 89 F HA 0.406 4.933 4.527 -0.000 0.000 0.295 89 F C 2.227 178.041 175.800 0.024 0.000 1.124 89 F CA 0.294 58.317 58.000 0.039 0.000 1.426 89 F CB -0.391 38.631 39.000 0.036 0.000 1.120 89 F HN 0.224 nan 8.300 nan 0.000 0.583 90 A N 0.392 123.289 122.820 0.129 0.000 1.858 90 A HA -0.217 4.103 4.320 0.000 0.000 0.216 90 A C 2.241 179.862 177.584 0.061 0.000 1.190 90 A CA 1.693 53.772 52.037 0.069 0.000 0.617 90 A CB -0.699 18.306 19.000 0.008 0.000 0.827 90 A HN 0.289 nan 8.150 nan 0.000 0.443 91 M N -0.813 118.743 119.600 -0.073 0.000 2.082 91 M HA -0.173 4.307 4.480 0.000 0.000 0.258 91 M C 2.189 178.547 176.300 0.097 0.000 1.069 91 M CA 1.784 57.035 55.300 -0.081 0.000 1.102 91 M CB -0.594 31.848 32.600 -0.264 0.000 1.336 91 M HN 0.423 nan 8.290 nan 0.000 0.404 92 I N -0.797 119.769 120.570 -0.006 0.000 2.162 92 I HA -0.268 3.902 4.170 0.000 0.000 0.238 92 I C 2.712 178.874 176.117 0.075 0.000 1.076 92 I CA 1.244 62.545 61.300 0.001 0.000 1.353 92 I CB -0.406 37.525 38.000 -0.116 0.000 1.063 92 I HN 0.266 nan 8.210 nan 0.000 0.408 93 R N 1.010 121.584 120.500 0.123 0.000 2.096 93 R HA -0.114 4.227 4.340 0.000 0.000 0.235 93 R C 2.066 178.402 176.300 0.059 0.000 1.127 93 R CA 1.502 57.665 56.100 0.106 0.000 0.968 93 R CB -0.404 29.972 30.300 0.126 0.000 0.861 93 R HN 0.408 nan 8.270 nan 0.000 0.440 94 G N -1.345 107.507 108.800 0.086 0.000 2.848 94 G HA2 0.105 4.065 3.960 0.000 0.000 0.208 94 G HA3 0.105 4.065 3.960 0.000 0.000 0.208 94 G C 0.788 175.549 174.900 -0.232 0.000 1.152 94 G CA 0.415 45.518 45.100 0.005 0.000 0.789 94 G HN 0.570 nan 8.290 nan 0.000 0.531 95 G N -0.476 108.245 108.800 -0.132 0.000 2.141 95 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 95 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 95 G C 0.886 175.647 174.900 -0.232 0.000 0.982 95 G CA 0.491 45.488 45.100 -0.172 0.000 0.662 95 G HN 0.576 nan 8.290 nan 0.000 0.527 96 H N -0.302 118.747 119.070 -0.035 0.000 2.470 96 H HA 0.129 4.685 4.556 -0.000 0.000 0.289 96 H C 1.598 176.900 175.328 -0.043 0.000 1.033 96 H CA 0.824 56.844 56.048 -0.046 0.000 1.331 96 H CB 0.333 30.052 29.762 -0.071 0.000 1.414 96 H HN 0.324 nan 8.280 nan 0.000 0.545 97 I N 3.465 124.071 120.570 0.060 0.000 2.494 97 I HA -0.103 4.067 4.170 0.000 0.000 0.289 97 I C 0.928 177.052 176.117 0.012 0.000 1.106 97 I CA 0.110 61.425 61.300 0.024 0.000 1.369 97 I CB 0.698 38.702 38.000 0.008 0.000 1.410 97 I HN 0.111 nan 8.210 nan 0.000 0.523 98 D N 5.220 125.626 120.400 0.009 0.000 2.133 98 D HA -0.137 4.503 4.640 0.000 0.000 0.195 98 D C 0.595 176.899 176.300 0.006 0.000 0.997 98 D CA 1.635 55.636 54.000 0.001 0.000 0.840 98 D CB 0.252 41.053 40.800 0.001 0.000 0.947 98 D HN 0.390 nan 8.370 nan 0.000 0.452 99 L N -1.409 119.823 121.223 0.016 0.000 2.513 99 L HA 0.575 4.915 4.340 0.000 0.000 0.261 99 L C -2.044 174.846 176.870 0.035 0.000 0.945 99 L CA -0.741 54.117 54.840 0.030 0.000 0.848 99 L CB 2.138 44.211 42.059 0.024 0.000 1.334 99 L HN -0.120 nan 8.230 nan 0.000 0.407 100 A N 5.681 128.532 122.820 0.051 0.000 2.343 100 A HA 0.867 5.187 4.320 0.000 0.000 0.316 100 A C -0.991 176.626 177.584 0.055 0.000 1.104 100 A CA -0.469 51.596 52.037 0.047 0.000 0.768 100 A CB 0.858 19.886 19.000 0.047 0.000 1.213 100 A HN 0.678 nan 8.150 nan 0.000 0.456 101 I N 2.635 123.233 120.570 0.047 0.000 2.404 101 I HA 0.513 4.683 4.170 0.000 0.000 0.293 101 I C -1.050 175.096 176.117 0.049 0.000 0.992 101 I CA -0.533 60.797 61.300 0.050 0.000 1.149 101 I CB 1.521 39.547 38.000 0.044 0.000 1.315 101 I HN 0.467 nan 8.210 nan 0.000 0.446 102 L N 4.465 125.720 121.223 0.052 0.000 2.359 102 L HA 0.748 5.088 4.340 0.000 0.000 0.256 102 L C 0.472 177.374 176.870 0.054 0.000 1.026 102 L CA -0.334 54.537 54.840 0.053 0.000 0.828 102 L CB 1.614 43.704 42.059 0.051 0.000 1.406 102 L HN 0.598 nan 8.230 nan 0.000 0.413 103 G N -1.184 107.649 108.800 0.055 0.000 2.543 103 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 103 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 103 G C -0.653 174.277 174.900 0.051 0.000 1.310 103 G CA -0.178 44.954 45.100 0.053 0.000 1.025 103 G HN 0.910 nan 8.290 nan 0.000 0.502 104 G N -1.869 106.956 108.800 0.043 0.000 2.732 104 G HA2 0.420 4.380 3.960 0.000 0.000 0.296 104 G HA3 0.420 4.380 3.960 0.000 0.000 0.296 104 G C 0.080 174.993 174.900 0.021 0.000 1.448 104 G CA -0.632 44.489 45.100 0.035 0.000 0.911 104 G HN 0.439 nan 8.290 nan 0.000 0.528 105 M N -0.027 119.579 119.600 0.011 0.000 2.501 105 M HA 0.332 4.812 4.480 0.000 0.000 0.261 105 M C 0.585 176.875 176.300 -0.017 0.000 1.129 105 M CA 1.114 56.410 55.300 -0.006 0.000 1.126 105 M CB 0.409 32.994 32.600 -0.024 0.000 1.359 105 M HN 0.528 nan 8.290 nan 0.000 0.471 106 E N -0.950 119.239 120.200 -0.017 0.000 2.380 106 E HA 0.479 4.829 4.350 0.000 0.000 0.281 106 E C -1.656 174.925 176.600 -0.031 0.000 0.999 106 E CA -0.554 55.827 56.400 -0.031 0.000 0.800 106 E CB 3.267 32.947 29.700 -0.033 0.000 1.228 106 E HN -0.213 nan 8.360 nan 0.000 0.436 107 V N 1.933 121.820 119.914 -0.044 0.000 2.588 107 V HA 0.374 4.494 4.120 0.000 0.000 0.304 107 V C 0.194 176.259 176.094 -0.048 0.000 1.042 107 V CA -0.724 61.545 62.300 -0.051 0.000 0.877 107 V CB 1.654 33.463 31.823 -0.023 0.000 0.996 107 V HN 0.829 nan 8.190 nan 0.000 0.425 108 S N 2.668 118.333 115.700 -0.060 0.000 2.640 108 S HA 0.221 4.691 4.470 0.000 0.000 0.262 108 S C 1.075 175.683 174.600 0.014 0.000 1.232 108 S CA 0.376 58.556 58.200 -0.033 0.000 0.988 108 S CB 0.951 64.127 63.200 -0.041 0.000 1.034 108 S HN 0.866 nan 8.310 nan 0.000 0.569 109 E N 0.170 120.397 120.200 0.045 0.000 2.152 109 E HA -0.170 4.180 4.350 0.000 0.000 0.192 109 E C 1.675 178.399 176.600 0.207 0.000 0.983 109 E CA 0.954 57.433 56.400 0.131 0.000 0.818 109 E CB -0.278 29.466 29.700 0.074 0.000 0.758 109 E HN 0.825 nan 8.360 nan 0.000 0.467 110 Q N -0.473 119.367 119.800 0.067 0.000 2.415 110 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 110 Q C 0.771 176.654 176.000 -0.195 0.000 0.946 110 Q CA 0.447 56.269 55.803 0.030 0.000 0.951 110 Q CB 0.471 29.205 28.738 -0.007 0.000 1.026 110 Q HN 0.333 nan 8.270 nan 0.000 0.510 111 G N 1.772 110.318 108.800 -0.425 0.000 2.289 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.280 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.280 111 G C -0.985 173.639 174.900 -0.460 0.000 1.089 111 G CA -0.130 44.398 45.100 -0.954 0.000 0.939 111 G HN 0.281 nan 8.290 nan 0.000 0.499 112 D N -0.661 119.590 120.400 -0.247 0.000 2.304 112 D HA 0.554 5.195 4.640 0.000 0.000 0.247 112 D C 0.478 176.701 176.300 -0.128 0.000 1.089 112 D CA -0.216 53.693 54.000 -0.152 0.000 0.910 112 D CB 2.037 42.788 40.800 -0.081 0.000 1.199 112 D HN 0.327 nan 8.370 nan 0.000 0.426 113 L N 0.861 122.034 121.223 -0.083 0.000 2.346 113 L HA 0.654 4.994 4.340 0.000 0.000 0.276 113 L C -1.186 175.702 176.870 0.029 0.000 1.006 113 L CA -0.610 54.208 54.840 -0.037 0.000 0.817 113 L CB 1.704 43.741 42.059 -0.037 0.000 1.272 113 L HN 0.415 nan 8.230 nan 0.000 0.421 114 A N 3.394 126.236 122.820 0.038 0.000 2.311 114 A HA 0.643 4.963 4.320 0.000 0.000 0.306 114 A C -0.421 177.209 177.584 0.076 0.000 1.189 114 A CA -0.309 51.776 52.037 0.081 0.000 0.791 114 A CB 0.389 19.398 19.000 0.014 0.000 1.172 114 A HN 0.835 nan 8.150 nan 0.000 0.481 115 N N 0.979 119.775 118.700 0.161 0.000 2.142 115 N HA -0.018 4.722 4.740 0.000 0.000 0.233 115 N C 0.371 175.998 175.510 0.195 0.000 1.335 115 N CA 0.110 53.236 53.050 0.128 0.000 0.837 115 N CB -0.005 38.546 38.487 0.107 0.000 1.238 115 N HN 0.787 nan 8.380 nan 0.000 0.501 116 W N -0.114 121.186 121.300 0.000 0.000 2.940 116 W HA 0.562 5.223 4.660 0.001 0.000 0.297 116 W C -0.398 176.122 176.519 0.002 0.000 1.149 116 W CA -0.283 57.064 57.345 0.003 0.000 1.564 116 W CB 0.256 29.718 29.460 0.003 0.000 1.010 116 W HN -0.040 nan 8.180 nan 0.000 0.578 117 M N 1.131 120.372 119.600 -0.598 0.000 2.490 117 M HA 0.437 4.917 4.480 0.000 0.000 0.286 117 M C -2.420 173.620 176.300 -0.433 0.000 1.185 117 M CA -0.526 54.397 55.300 -0.628 0.000 0.912 117 M CB 2.487 34.358 32.600 -1.216 0.000 1.744 117 M HN -0.136 nan 8.290 nan 0.000 0.494 118 I N 4.772 125.175 120.570 -0.278 0.000 2.411 118 I HA 0.380 4.550 4.170 0.000 0.000 0.284 118 I C -2.178 173.837 176.117 -0.170 0.000 1.012 118 I CA -1.824 59.359 61.300 -0.195 0.000 1.119 118 I CB 1.948 39.876 38.000 -0.121 0.000 1.261 118 I HN 0.449 nan 8.210 nan 0.000 0.448 119 P HA 0.002 nan 4.420 nan 0.000 0.261 119 P C 0.481 177.730 177.300 -0.084 0.000 1.165 119 P CA 0.955 63.982 63.100 -0.121 0.000 0.759 119 P CB 0.259 31.900 31.700 -0.099 0.000 0.772 123 V N 6.225 126.119 119.914 -0.033 0.000 2.467 123 V HA 0.289 4.409 4.120 0.000 0.000 0.260 123 V C 0.884 177.004 176.094 0.043 0.000 0.963 123 V CA -0.603 61.684 62.300 -0.022 0.000 0.856 123 V CB 1.086 32.899 31.823 -0.016 0.000 1.087 123 V HN 0.733 nan 8.190 nan 0.000 0.467 124 K N 2.186 122.620 120.400 0.057 0.000 2.026 124 K HA 0.219 4.539 4.320 0.000 0.000 0.208 124 K C 1.172 177.858 176.600 0.144 0.000 1.048 124 K CA 1.327 57.666 56.287 0.087 0.000 0.929 124 K CB -0.242 32.307 32.500 0.082 0.000 0.713 124 K HN 1.056 nan 8.250 nan 0.000 0.439 125 G N -0.075 108.877 108.800 0.253 0.000 2.515 125 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 125 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 125 G C 0.482 175.553 174.900 0.284 0.000 1.274 125 G CA -0.020 45.290 45.100 0.350 0.000 0.874 125 G HN 0.051 nan 8.290 nan 0.000 0.631 126 M N 0.557 120.220 119.600 0.105 0.000 2.254 126 M HA 0.265 4.745 4.480 0.000 0.000 0.265 126 M C 1.814 178.108 176.300 -0.009 0.000 1.066 126 M CA 2.564 57.825 55.300 -0.066 0.000 1.123 126 M CB -1.663 30.635 32.600 -0.503 0.000 1.388 126 M HN 2.740 nan 8.290 nan 0.000 0.425 127 G N 1.206 110.003 108.800 -0.005 0.000 2.634 127 G HA2 -0.351 3.610 3.960 0.000 0.000 0.309 127 G HA3 -0.351 3.610 3.960 0.000 0.000 0.309 127 G C 0.762 175.677 174.900 0.024 0.000 1.265 127 G CA 0.832 45.947 45.100 0.025 0.000 0.998 127 G HN 0.764 nan 8.290 nan 0.000 0.551 128 G N 0.133 109.021 108.800 0.146 0.000 2.813 128 G HA2 0.446 4.406 3.960 0.000 0.000 0.209 128 G HA3 0.446 4.406 3.960 0.000 0.000 0.209 128 G C 1.919 176.933 174.900 0.190 0.000 1.150 128 G CA 1.966 47.245 45.100 0.298 0.000 0.785 128 G HN 1.706 nan 8.290 nan 0.000 0.535 129 A N 1.369 124.242 122.820 0.088 0.000 1.884 129 A HA -0.173 4.147 4.320 0.000 0.000 0.219 129 A C 2.395 179.991 177.584 0.020 0.000 1.197 129 A CA 1.934 54.003 52.037 0.054 0.000 0.637 129 A CB -0.425 18.601 19.000 0.044 0.000 0.827 129 A HN 0.387 nan 8.150 nan 0.000 0.450 130 M N -0.842 118.732 119.600 -0.044 0.000 2.149 130 M HA -0.167 4.313 4.480 0.000 0.000 0.261 130 M C 1.604 177.899 176.300 -0.008 0.000 1.064 130 M CA 1.736 56.992 55.300 -0.072 0.000 1.102 130 M CB -0.704 31.794 32.600 -0.169 0.000 1.369 130 M HN 0.451 nan 8.290 nan 0.000 0.408 131 D N 0.266 120.699 120.400 0.056 0.000 2.123 131 D HA -0.108 4.532 4.640 0.000 0.000 0.200 131 D C 2.021 178.396 176.300 0.125 0.000 0.976 131 D CA 1.090 55.171 54.000 0.134 0.000 0.831 131 D CB 0.048 41.054 40.800 0.344 0.000 0.974 131 D HN 0.175 nan 8.370 nan 0.000 0.469 132 L N 1.085 122.383 121.223 0.126 0.000 1.970 132 L HA -0.144 4.196 4.340 0.000 0.000 0.212 132 L C 2.600 179.501 176.870 0.051 0.000 1.071 132 L CA 1.120 56.007 54.840 0.078 0.000 0.751 132 L CB -1.241 40.860 42.059 0.071 0.000 0.889 132 L HN -0.073 nan 8.230 nan 0.000 0.432 133 V N 0.307 120.240 119.914 0.033 0.000 2.568 133 V HA -0.254 3.866 4.120 0.000 0.000 0.253 133 V C 1.947 178.041 176.094 0.001 0.000 1.072 133 V CA 1.593 63.896 62.300 0.005 0.000 1.084 133 V CB -0.453 31.360 31.823 -0.016 0.000 0.676 133 V HN 0.558 nan 8.190 nan 0.000 0.469 134 N N -0.672 118.036 118.700 0.013 0.000 2.325 134 N HA 0.073 4.813 4.740 0.000 0.000 0.182 134 N C 1.520 177.046 175.510 0.028 0.000 1.088 134 N CA 1.008 54.065 53.050 0.012 0.000 0.879 134 N CB 0.911 39.399 38.487 0.002 0.000 0.983 134 N HN 0.517 nan 8.380 nan 0.000 0.471 135 G N -0.087 108.737 108.800 0.040 0.000 2.728 135 G HA2 0.326 4.287 3.960 0.000 0.000 0.203 135 G HA3 0.326 4.287 3.960 0.000 0.000 0.203 135 G C 0.450 175.367 174.900 0.028 0.000 1.073 135 G CA 0.218 45.339 45.100 0.034 0.000 0.778 135 G HN 0.308 nan 8.290 nan 0.000 0.553 136 A N 1.018 123.864 122.820 0.044 0.000 2.498 136 A HA 0.429 4.750 4.320 0.000 0.000 0.239 136 A C 1.436 179.061 177.584 0.068 0.000 1.068 136 A CA 0.317 52.382 52.037 0.047 0.000 0.766 136 A CB 0.414 19.449 19.000 0.057 0.000 1.003 136 A HN 0.432 nan 8.150 nan 0.000 0.497 137 K N 0.797 121.217 120.400 0.034 0.000 2.296 137 K HA 0.029 4.349 4.320 0.000 0.000 0.200 137 K C 0.674 177.262 176.600 -0.019 0.000 1.048 137 K CA 0.816 57.108 56.287 0.008 0.000 0.966 137 K CB 0.077 32.554 32.500 -0.038 0.000 0.754 137 K HN 0.487 nan 8.250 nan 0.000 0.466 138 R N 1.329 121.849 120.500 0.034 0.000 2.451 138 R HA 0.279 4.619 4.340 0.000 0.000 0.307 138 R C -1.481 174.971 176.300 0.254 0.000 0.965 138 R CA -0.469 55.658 56.100 0.044 0.000 0.865 138 R CB 0.952 31.241 30.300 -0.019 0.000 1.174 138 R HN 0.016 nan 8.270 nan 0.000 0.455 139 I N 6.012 126.926 120.570 0.573 0.000 2.355 139 I HA 0.357 4.527 4.170 0.000 0.000 0.288 139 I C -0.704 175.522 176.117 0.181 0.000 0.999 139 I CA -0.818 60.615 61.300 0.221 0.000 1.163 139 I CB 1.581 39.562 38.000 -0.031 0.000 1.316 139 I HN 0.364 nan 8.210 nan 0.000 0.454 140 V N 7.351 127.340 119.914 0.125 0.000 2.444 140 V HA 0.416 4.536 4.120 0.000 0.000 0.294 140 V C 0.006 176.153 176.094 0.088 0.000 1.022 140 V CA -0.738 61.632 62.300 0.117 0.000 0.850 140 V CB 2.488 34.374 31.823 0.106 0.000 0.992 140 V HN 0.390 nan 8.190 nan 0.000 0.426 141 V N 6.385 126.357 119.914 0.096 0.000 2.394 141 V HA 0.492 4.612 4.120 0.000 0.000 0.282 141 V C -0.019 176.130 176.094 0.092 0.000 1.031 141 V CA -0.533 61.816 62.300 0.082 0.000 0.881 141 V CB 1.673 33.539 31.823 0.072 0.000 0.982 141 V HN 0.765 nan 8.190 nan 0.000 0.451 142 I N 5.045 125.660 120.570 0.075 0.000 2.362 142 I HA 0.779 4.949 4.170 0.000 0.000 0.289 142 I C -0.920 175.237 176.117 0.067 0.000 0.994 142 I CA -0.553 60.791 61.300 0.074 0.000 1.158 142 I CB 1.388 39.424 38.000 0.061 0.000 1.315 142 I HN 0.856 nan 8.210 nan 0.000 0.451 143 M N 5.388 125.032 119.600 0.074 0.000 2.414 143 M HA 0.426 4.906 4.480 0.000 0.000 0.287 143 M C -1.395 174.951 176.300 0.077 0.000 1.181 143 M CA -0.402 54.937 55.300 0.064 0.000 0.933 143 M CB 2.843 35.474 32.600 0.051 0.000 1.732 143 M HN 0.704 nan 8.290 nan 0.000 0.486 144 E N 1.968 122.210 120.200 0.071 0.000 2.413 144 E HA -0.052 4.298 4.350 0.000 0.000 0.263 144 E C 0.016 176.685 176.600 0.115 0.000 1.015 144 E CA 0.423 56.878 56.400 0.092 0.000 0.916 144 E CB 0.814 30.557 29.700 0.071 0.000 0.947 144 E HN 0.714 nan 8.360 nan 0.000 0.440 145 H N 1.606 120.710 119.070 0.057 0.000 2.395 145 H HA 0.033 4.589 4.556 0.000 0.000 0.299 145 H C 0.172 175.530 175.328 0.051 0.000 1.070 145 H CA 0.756 56.844 56.048 0.067 0.000 1.356 145 H CB 0.520 30.331 29.762 0.080 0.000 1.401 145 H HN 0.139 nan 8.280 nan 0.000 0.524 146 V N 0.736 120.766 119.914 0.195 0.000 3.074 146 V HA 0.167 4.287 4.120 0.000 0.000 0.314 146 V C -0.336 175.801 176.094 0.072 0.000 1.117 146 V CA -0.798 61.580 62.300 0.130 0.000 1.014 146 V CB 2.041 33.953 31.823 0.148 0.000 1.057 146 V HN 0.599 nan 8.190 nan 0.000 0.438 153 K N 0.999 121.374 120.400 -0.042 0.000 2.481 153 K HA 0.303 4.623 4.320 0.000 0.000 0.210 153 K C -0.678 175.846 176.600 -0.127 0.000 1.161 153 K CA 0.169 56.413 56.287 -0.071 0.000 1.023 153 K CB 1.210 33.677 32.500 -0.055 0.000 0.971 153 K HN 0.355 nan 8.250 nan 0.000 0.577 154 V N 3.545 123.337 119.914 -0.204 0.000 2.304 154 V HA 0.204 4.324 4.120 0.000 0.000 0.262 154 V C -0.097 175.937 176.094 -0.101 0.000 1.061 154 V CA -0.616 61.551 62.300 -0.221 0.000 0.872 154 V CB 0.261 31.823 31.823 -0.434 0.000 1.077 154 V HN 0.061 nan 8.190 nan 0.000 0.480 155 K N 2.911 123.272 120.400 -0.066 0.000 2.098 155 K HA 0.471 4.791 4.320 0.000 0.000 0.258 155 K C 0.787 177.375 176.600 -0.019 0.000 0.973 155 K CA -0.636 55.631 56.287 -0.034 0.000 0.898 155 K CB 2.224 34.705 32.500 -0.032 0.000 1.057 155 K HN 0.338 nan 8.250 nan 0.000 0.447 156 K N 0.156 120.547 120.400 -0.016 0.000 2.076 156 K HA -0.021 4.299 4.320 0.000 0.000 0.204 156 K C 0.574 177.166 176.600 -0.013 0.000 1.051 156 K CA 0.985 57.263 56.287 -0.014 0.000 0.949 156 K CB 0.307 32.792 32.500 -0.026 0.000 0.726 156 K HN 0.433 nan 8.250 nan 0.000 0.443 157 T N -0.266 114.278 114.554 -0.017 0.000 2.916 157 T HA 0.262 4.613 4.350 0.000 0.000 0.298 157 T C -0.802 173.886 174.700 -0.020 0.000 1.031 157 T CA -0.836 61.253 62.100 -0.017 0.000 0.993 157 T CB 0.779 69.637 68.868 -0.016 0.000 1.045 157 T HN 0.098 nan 8.240 nan 0.000 0.454 158 C N 2.943 122.230 119.300 -0.021 0.000 2.689 158 C HA 0.390 4.850 4.460 0.000 0.000 0.409 158 C C 2.200 177.176 174.990 -0.023 0.000 1.293 158 C CA -0.001 59.003 59.018 -0.023 0.000 2.136 158 C CB 0.448 28.176 27.740 -0.020 0.000 2.719 158 C HN 1.067 nan 8.230 nan 0.000 0.644 159 S N 1.422 117.104 115.700 -0.030 0.000 2.591 159 S HA 0.182 4.652 4.470 0.000 0.000 0.235 159 S C 0.367 174.939 174.600 -0.047 0.000 1.074 159 S CA -0.055 58.125 58.200 -0.034 0.000 0.925 159 S CB -0.565 62.614 63.200 -0.034 0.000 0.818 159 S HN 0.622 nan 8.310 nan 0.000 0.535 160 L N 2.953 124.138 121.223 -0.062 0.000 2.483 160 L HA 0.314 4.654 4.340 0.000 0.000 0.275 160 L C -2.422 174.394 176.870 -0.089 0.000 1.220 160 L CA -1.812 52.966 54.840 -0.104 0.000 0.833 160 L CB -0.483 41.501 42.059 -0.125 0.000 1.102 160 L HN 0.101 nan 8.230 nan 0.000 0.490 161 P HA 0.018 nan 4.420 nan 0.000 0.264 161 P C -0.494 176.891 177.300 0.141 0.000 1.183 161 P CA 0.099 63.186 63.100 -0.023 0.000 0.763 161 P CB 0.342 31.951 31.700 -0.153 0.000 0.807 162 L N 2.770 124.127 121.223 0.222 0.000 2.416 162 L HA 0.045 4.385 4.340 0.000 0.000 0.272 162 L C 1.648 178.728 176.870 0.349 0.000 1.161 162 L CA 0.277 55.245 54.840 0.212 0.000 0.845 162 L CB 0.233 42.352 42.059 0.100 0.000 1.119 162 L HN 0.460 nan 8.230 nan 0.000 0.464 163 T N 1.294 116.011 114.554 0.272 0.000 2.937 163 T HA 0.099 4.450 4.350 0.000 0.000 0.260 163 T C 0.591 175.294 174.700 0.005 0.000 1.051 163 T CA 0.883 63.062 62.100 0.132 0.000 1.141 163 T CB 0.232 69.190 68.868 0.149 0.000 0.879 163 T HN 0.812 nan 8.240 nan 0.000 0.459 164 G N 0.157 108.967 108.800 0.016 0.000 2.703 164 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 164 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 164 G C -2.011 172.864 174.900 -0.042 0.000 1.451 164 G CA -0.659 44.424 45.100 -0.028 0.000 0.869 164 G HN 0.141 nan 8.290 nan 0.000 0.516 165 Q N 0.935 120.703 119.800 -0.053 0.000 2.339 165 Q HA 0.456 4.796 4.340 0.000 0.000 0.268 165 Q C -0.265 175.684 176.000 -0.085 0.000 1.027 165 Q CA -0.661 55.106 55.803 -0.060 0.000 0.759 165 Q CB 0.498 29.216 28.738 -0.033 0.000 1.244 165 Q HN 0.597 nan 8.270 nan 0.000 0.464 166 K N 1.929 122.253 120.400 -0.127 0.000 3.162 166 K HA -0.148 4.172 4.320 0.000 0.000 0.268 166 K C 0.384 176.870 176.600 -0.190 0.000 1.062 166 K CA 0.793 56.987 56.287 -0.156 0.000 0.769 166 K CB -2.311 30.140 32.500 -0.082 0.000 1.274 166 K HN 0.607 nan 8.250 nan 0.000 0.478 167 V N -3.709 116.055 119.914 -0.249 0.000 3.455 167 V HA 0.158 4.278 4.120 0.000 0.000 0.250 167 V C 0.889 176.707 176.094 -0.461 0.000 1.230 167 V CA 0.486 62.625 62.300 -0.268 0.000 1.105 167 V CB 0.998 32.721 31.823 -0.165 0.000 0.850 167 V HN 0.212 nan 8.190 nan 0.000 0.461 168 V N 1.995 121.626 119.914 -0.472 0.000 2.546 168 V HA 0.392 4.512 4.120 0.000 0.000 0.284 168 V C 1.344 177.188 176.094 -0.417 0.000 1.050 168 V CA 0.196 62.229 62.300 -0.444 0.000 0.981 168 V CB 0.855 32.508 31.823 -0.283 0.000 0.990 168 V HN 0.523 nan 8.190 nan 0.000 0.474 169 H N 5.698 124.833 119.070 0.109 0.000 2.388 169 H HA 0.254 4.810 4.556 0.000 0.000 0.304 169 H C 0.992 176.571 175.328 0.419 0.000 1.049 169 H CA 0.581 56.775 56.048 0.243 0.000 1.371 169 H CB 0.495 30.338 29.762 0.135 0.000 1.436 169 H HN 0.604 nan 8.280 nan 0.000 0.544 170 R N 0.958 121.708 120.500 0.417 0.000 2.575 170 R HA 0.376 4.716 4.340 0.000 0.000 0.293 170 R C -1.788 174.704 176.300 0.320 0.000 0.983 170 R CA -0.783 55.519 56.100 0.336 0.000 0.887 170 R CB 1.584 32.005 30.300 0.202 0.000 1.184 170 R HN 0.037 nan 8.270 nan 0.000 0.445 171 L N 5.728 127.171 121.223 0.365 0.000 2.341 171 L HA 0.578 4.918 4.340 0.000 0.000 0.278 171 L C -1.402 175.611 176.870 0.238 0.000 1.005 171 L CA -0.587 54.440 54.840 0.311 0.000 0.818 171 L CB 1.622 43.923 42.059 0.404 0.000 1.259 171 L HN 0.663 nan 8.230 nan 0.000 0.418 172 I N 4.350 125.019 120.570 0.164 0.000 2.530 172 I HA 0.611 4.781 4.170 0.000 0.000 0.297 172 I C -0.496 175.699 176.117 0.129 0.000 1.011 172 I CA 0.075 61.444 61.300 0.115 0.000 1.107 172 I CB 2.142 40.178 38.000 0.060 0.000 1.285 172 I HN 0.924 nan 8.210 nan 0.000 0.436 173 T N 2.199 116.833 114.554 0.132 0.000 2.864 173 T HA 0.292 4.642 4.350 0.000 0.000 0.289 173 T C 0.936 175.694 174.700 0.097 0.000 1.082 173 T CA -0.444 61.746 62.100 0.151 0.000 1.009 173 T CB 1.497 70.536 68.868 0.285 0.000 1.234 173 T HN 0.644 nan 8.240 nan 0.000 0.526 174 D N 0.533 120.989 120.400 0.094 0.000 2.191 174 D HA -0.189 4.451 4.640 0.000 0.000 0.195 174 D C 1.703 178.014 176.300 0.018 0.000 1.003 174 D CA 1.294 55.325 54.000 0.051 0.000 0.867 174 D CB -0.270 40.563 40.800 0.054 0.000 0.926 174 D HN 0.346 nan 8.370 nan 0.000 0.450 175 L N 0.277 121.515 121.223 0.025 0.000 2.004 175 L HA 0.292 4.632 4.340 0.000 0.000 0.205 175 L C 1.137 177.962 176.870 -0.075 0.000 1.089 175 L CA 1.753 56.558 54.840 -0.058 0.000 0.756 175 L CB -0.442 41.509 42.059 -0.181 0.000 0.900 175 L HN 0.261 nan 8.230 nan 0.000 0.440 176 A N -2.058 120.724 122.820 -0.063 0.000 2.566 176 A HA 0.695 5.015 4.320 0.000 0.000 0.291 176 A C -1.531 175.874 177.584 -0.298 0.000 1.278 176 A CA -0.331 51.559 52.037 -0.245 0.000 0.711 176 A CB 0.984 19.713 19.000 -0.450 0.000 1.332 176 A HN -0.094 nan 8.150 nan 0.000 0.478 177 V N 0.292 119.906 119.914 -0.501 0.000 2.487 177 V HA 0.637 4.757 4.120 0.000 0.000 0.298 177 V C -1.498 174.216 176.094 -0.634 0.000 1.028 177 V CA -0.169 61.905 62.300 -0.376 0.000 0.860 177 V CB 0.959 32.666 31.823 -0.194 0.000 0.991 177 V HN 0.606 nan 8.190 nan 0.000 0.427 178 F N 1.824 121.721 119.950 -0.088 0.000 2.532 178 F HA 0.671 5.198 4.527 0.000 0.000 0.321 178 F C -0.070 175.565 175.800 -0.276 0.000 1.089 178 F CA -0.740 57.129 58.000 -0.217 0.000 0.926 178 F CB 1.991 40.826 39.000 -0.275 0.000 1.168 178 F HN 0.433 nan 8.300 nan 0.000 0.459 179 D N 1.322 121.598 120.400 -0.206 0.000 2.619 179 D HA 0.575 5.215 4.640 0.000 0.000 0.241 179 D C -1.387 174.689 176.300 -0.373 0.000 1.087 179 D CA -0.262 53.638 54.000 -0.167 0.000 0.851 179 D CB 1.822 42.610 40.800 -0.020 0.000 1.474 179 D HN 0.114 nan 8.370 nan 0.000 0.478 180 F N 0.751 120.777 119.950 0.127 0.000 2.507 180 F HA 0.593 5.120 4.527 0.000 0.000 0.325 180 F C -0.347 175.514 175.800 0.101 0.000 1.116 180 F CA -1.022 57.039 58.000 0.102 0.000 0.930 180 F CB 1.631 40.673 39.000 0.069 0.000 1.146 180 F HN -0.027 nan 8.300 nan 0.000 0.447 181 V N 3.512 123.565 119.914 0.231 0.000 2.419 181 V HA 0.303 4.423 4.120 0.000 0.000 0.287 181 V C -0.355 175.822 176.094 0.138 0.000 1.017 181 V CA -1.250 61.148 62.300 0.164 0.000 0.844 181 V CB 1.164 33.052 31.823 0.109 0.000 1.011 181 V HN 0.862 nan 8.190 nan 0.000 0.429 182 N N 4.057 122.833 118.700 0.127 0.000 2.735 182 N HA -0.202 4.538 4.740 0.000 0.000 0.248 182 N C 1.024 176.585 175.510 0.086 0.000 1.083 182 N CA 1.522 54.625 53.050 0.089 0.000 0.703 182 N CB -1.006 37.522 38.487 0.068 0.000 1.005 182 N HN 1.513 nan 8.380 nan 0.000 0.550 183 G N -1.354 107.514 108.800 0.112 0.000 2.192 183 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 183 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 183 G C -0.083 174.898 174.900 0.135 0.000 0.999 183 G CA 0.238 45.395 45.100 0.095 0.000 0.659 183 G HN 0.782 nan 8.290 nan 0.000 0.503 184 R N -0.919 119.688 120.500 0.177 0.000 2.771 184 R HA 0.868 5.208 4.340 0.000 0.000 0.274 184 R C -0.579 175.827 176.300 0.177 0.000 0.987 184 R CA -1.078 55.120 56.100 0.164 0.000 0.908 184 R CB 1.186 31.547 30.300 0.101 0.000 1.213 184 R HN 0.192 nan 8.270 nan 0.000 0.468 185 M N 1.380 121.052 119.600 0.120 0.000 2.404 185 M HA 0.538 5.018 4.480 0.000 0.000 0.338 185 M C -1.110 175.220 176.300 0.050 0.000 1.150 185 M CA -0.136 55.143 55.300 -0.035 0.000 1.016 185 M CB 2.336 34.916 32.600 -0.033 0.000 1.672 185 M HN 0.947 nan 8.290 nan 0.000 0.448 186 T N 3.870 118.423 114.554 -0.002 0.000 2.858 186 T HA 0.673 5.023 4.350 0.000 0.000 0.285 186 T C -1.068 173.721 174.700 0.148 0.000 1.052 186 T CA -0.868 61.295 62.100 0.105 0.000 1.009 186 T CB 1.407 70.301 68.868 0.045 0.000 1.241 186 T HN 0.704 nan 8.240 nan 0.000 0.542 187 L N -0.934 120.326 121.223 0.062 0.000 2.388 187 L HA 0.619 4.959 4.340 0.000 0.000 0.267 187 L C 0.444 177.203 176.870 -0.186 0.000 0.995 187 L CA -0.749 53.983 54.840 -0.180 0.000 0.864 187 L CB 0.964 42.802 42.059 -0.368 0.000 1.216 187 L HN 0.515 nan 8.230 nan 0.000 0.430 188 T N 0.406 114.847 114.554 -0.189 0.000 3.055 188 T HA 0.079 4.429 4.350 0.000 0.000 0.265 188 T C 0.381 174.992 174.700 -0.149 0.000 1.111 188 T CA 1.055 63.078 62.100 -0.129 0.000 1.118 188 T CB -0.074 68.741 68.868 -0.088 0.000 0.909 188 T HN 0.771 nan 8.240 nan 0.000 0.501 189 E N -0.624 119.440 120.200 -0.226 0.000 2.407 189 E HA 0.502 4.852 4.350 0.000 0.000 0.279 189 E C -1.815 174.636 176.600 -0.249 0.000 1.012 189 E CA -0.725 55.558 56.400 -0.196 0.000 0.800 189 E CB 1.315 30.923 29.700 -0.155 0.000 1.276 189 E HN -0.107 nan 8.360 nan 0.000 0.452 196 I N -0.290 120.239 120.570 -0.068 0.000 2.113 196 I HA -0.024 4.146 4.170 0.000 0.000 0.238 196 I C 2.429 178.507 176.117 -0.065 0.000 1.070 196 I CA 1.795 63.047 61.300 -0.080 0.000 1.332 196 I CB -0.726 37.225 38.000 -0.082 0.000 1.044 196 I HN 0.802 nan 8.210 nan 0.000 0.402 197 E N 1.310 121.481 120.200 -0.048 0.000 2.396 197 E HA -0.214 4.136 4.350 0.000 0.000 0.200 197 E C 1.826 178.438 176.600 0.020 0.000 1.023 197 E CA 1.166 57.550 56.400 -0.027 0.000 0.857 197 E CB -0.145 29.547 29.700 -0.014 0.000 0.775 197 E HN 0.646 nan 8.360 nan 0.000 0.525 198 E N -0.997 119.208 120.200 0.008 0.000 2.371 198 E HA -0.053 4.297 4.350 0.000 0.000 0.194 198 E C 1.717 178.356 176.600 0.066 0.000 1.012 198 E CA 0.680 57.094 56.400 0.024 0.000 0.860 198 E CB 0.410 30.097 29.700 -0.020 0.000 0.811 198 E HN 0.166 nan 8.360 nan 0.000 0.502 199 V N 0.511 120.477 119.914 0.086 0.000 2.446 199 V HA -0.191 3.929 4.120 0.000 0.000 0.244 199 V C 1.856 178.222 176.094 0.454 0.000 1.039 199 V CA 1.056 63.432 62.300 0.125 0.000 1.045 199 V CB -0.637 31.167 31.823 -0.032 0.000 0.681 199 V HN 0.157 nan 8.190 nan 0.000 0.459 200 Y N 1.756 122.317 120.300 0.435 0.000 2.030 200 Y HA -0.298 4.252 4.550 0.000 0.000 0.272 200 Y C 2.687 178.749 175.900 0.272 0.000 1.185 200 Y CA 1.821 60.212 58.100 0.485 0.000 1.120 200 Y CB -0.907 37.702 38.460 0.248 0.000 0.955 200 Y HN 0.400 nan 8.280 nan 0.000 0.495 201 E N -0.421 119.983 120.200 0.340 0.000 2.097 201 E HA -0.255 4.095 4.350 0.000 0.000 0.196 201 E C 2.142 178.848 176.600 0.177 0.000 1.000 201 E CA 1.784 58.300 56.400 0.193 0.000 0.804 201 E CB -0.210 29.570 29.700 0.134 0.000 0.740 201 E HN 0.432 nan 8.360 nan 0.000 0.454 202 K N -0.019 120.498 120.400 0.195 0.000 2.211 202 K HA 0.048 4.368 4.320 0.000 0.000 0.201 202 K C 0.392 177.192 176.600 0.334 0.000 1.052 202 K CA 0.530 56.921 56.287 0.174 0.000 0.973 202 K CB 0.502 32.997 32.500 -0.009 0.000 0.766 202 K HN -0.053 nan 8.250 nan 0.000 0.466 203 T N 1.262 116.064 114.554 0.412 0.000 2.749 203 T HA 0.060 4.410 4.350 0.000 0.000 0.295 203 T C 0.619 175.470 174.700 0.251 0.000 0.936 203 T CA -0.125 62.215 62.100 0.399 0.000 1.060 203 T CB 1.569 70.713 68.868 0.460 0.000 0.904 203 T HN 0.141 nan 8.240 nan 0.000 0.500 204 E N 1.889 122.166 120.200 0.129 0.000 2.274 204 E HA 0.075 4.426 4.350 0.000 0.000 0.194 204 E C 1.048 177.667 176.600 0.031 0.000 0.996 204 E CA 0.046 56.481 56.400 0.057 0.000 0.840 204 E CB 0.208 29.923 29.700 0.024 0.000 0.772 204 E HN 0.795 nan 8.360 nan 0.000 0.491 205 A N 0.690 123.545 122.820 0.058 0.000 2.287 205 A HA 0.193 4.514 4.320 0.000 0.000 0.273 205 A C -0.329 177.278 177.584 0.038 0.000 1.091 205 A CA -0.428 51.636 52.037 0.045 0.000 0.817 205 A CB 0.666 19.682 19.000 0.027 0.000 1.069 205 A HN 0.045 nan 8.150 nan 0.000 0.492 206 D N -0.478 119.881 120.400 -0.067 0.000 2.163 206 D HA 0.696 5.336 4.640 0.000 0.000 0.248 206 D C -0.908 175.332 176.300 -0.100 0.000 1.035 206 D CA 0.254 54.074 54.000 -0.301 0.000 0.872 206 D CB 0.965 41.614 40.800 -0.252 0.000 1.183 206 D HN 0.335 nan 8.370 nan 0.000 0.445 207 F N -0.120 119.858 119.950 0.047 0.000 2.686 207 F HA 0.851 5.378 4.527 0.000 0.000 0.311 207 F C -1.023 174.866 175.800 0.148 0.000 1.128 207 F CA -1.376 56.682 58.000 0.097 0.000 0.946 207 F CB 0.765 39.860 39.000 0.158 0.000 1.336 207 F HN 0.298 nan 8.300 nan 0.000 0.457 208 A N 0.658 123.699 122.820 0.368 0.000 2.435 208 A HA 0.962 5.282 4.320 0.000 0.000 0.296 208 A C -1.627 176.095 177.584 0.229 0.000 1.147 208 A CA -0.871 51.322 52.037 0.259 0.000 0.775 208 A CB 1.960 21.045 19.000 0.141 0.000 1.340 208 A HN 1.667 nan 8.150 nan 0.000 0.427 209 V N -0.205 119.800 119.914 0.151 0.000 3.242 209 V HA 0.715 4.835 4.120 0.000 0.000 0.298 209 V C -0.347 175.777 176.094 0.050 0.000 1.352 209 V CA 0.220 62.568 62.300 0.080 0.000 1.052 209 V CB 2.523 34.377 31.823 0.052 0.000 1.101 209 V HN 1.694 nan 8.190 nan 0.000 0.446 210 S N 0.000 115.715 115.700 0.025 0.000 2.498 210 S HA 0.000 4.470 4.470 0.000 0.000 0.327 210 S CA 0.000 58.210 58.200 0.016 0.000 1.107 210 S CB 0.000 63.208 63.200 0.014 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517