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 3h86_1_C DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGGTTVTQ KAMDILSEEG LNYKMVNFGS AMFDVANEEG DATA SEQUENCE LASDRDQMRK LDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVKTPKGY DATA SEQUENCE LPGLPAWVLT ELNPDIVIVV ETDGDEILMR RLSDESRKRD LETTASIEEH DATA SEQUENCE QFMNRAAAMS YGVLTGATVK IVKNKNGLVD NAVEELMSVL R 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 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 N N 1.457 120.147 118.700 -0.017 0.000 2.322 3 N HA 0.209 4.944 4.740 -0.007 0.000 0.270 3 N C -0.240 175.264 175.510 -0.010 0.000 1.286 3 N CA -0.178 52.855 53.050 -0.029 0.000 0.948 3 N CB 0.671 39.132 38.487 -0.044 0.000 1.164 3 N HN 0.266 nan 8.380 nan 0.000 0.551 4 K N 0.614 121.007 120.400 -0.011 0.000 2.307 4 K HA 0.377 4.692 4.320 -0.007 0.000 0.263 4 K C -1.496 175.165 176.600 0.102 0.000 0.973 4 K CA -0.502 55.813 56.287 0.047 0.000 0.846 4 K CB 0.786 33.330 32.500 0.073 0.000 1.100 4 K HN 0.158 nan 8.250 nan 0.000 0.438 5 V N 4.958 124.926 119.914 0.091 0.000 2.333 5 V HA 0.227 4.343 4.120 -0.007 0.000 0.274 5 V C -0.189 175.962 176.094 0.094 0.000 1.028 5 V CA -0.892 61.469 62.300 0.102 0.000 0.851 5 V CB 1.157 33.019 31.823 0.065 0.000 1.000 5 V HN 0.472 nan 8.190 nan 0.000 0.456 6 V N 5.848 125.829 119.914 0.110 0.000 2.427 6 V HA 0.368 4.483 4.120 -0.007 0.000 0.286 6 V C 0.097 176.193 176.094 0.003 0.000 1.034 6 V CA -0.551 61.768 62.300 0.030 0.000 0.893 6 V CB 1.904 33.700 31.823 -0.046 0.000 0.982 6 V HN 0.603 nan 8.190 nan 0.000 0.452 7 V N 6.018 125.926 119.914 -0.009 0.000 2.350 7 V HA 0.309 4.425 4.120 -0.007 0.000 0.276 7 V C -0.062 176.008 176.094 -0.041 0.000 1.028 7 V CA -0.406 61.881 62.300 -0.021 0.000 0.860 7 V CB 1.631 33.434 31.823 -0.034 0.000 0.990 7 V HN 0.634 nan 8.190 nan 0.000 0.453 8 V N 5.264 125.145 119.914 -0.054 0.000 2.311 8 V HA 0.451 4.567 4.120 -0.007 0.000 0.275 8 V C 0.505 176.542 176.094 -0.095 0.000 1.022 8 V CA -0.358 61.898 62.300 -0.074 0.000 0.830 8 V CB 1.186 32.959 31.823 -0.084 0.000 1.012 8 V HN 0.988 nan 8.190 nan 0.000 0.452 9 T N 1.484 115.983 114.554 -0.092 0.000 2.950 9 T HA 0.966 5.312 4.350 -0.007 0.000 0.288 9 T C 0.083 174.704 174.700 -0.132 0.000 1.035 9 T CA -0.347 61.681 62.100 -0.121 0.000 1.028 9 T CB 2.323 71.159 68.868 -0.053 0.000 1.109 9 T HN 1.069 nan 8.240 nan 0.000 0.514 10 G N -0.331 108.373 108.800 -0.160 0.000 2.451 10 G HA2 0.532 4.488 3.960 -0.007 0.000 0.292 10 G HA3 0.532 4.488 3.960 -0.007 0.000 0.292 10 G C -0.826 174.046 174.900 -0.047 0.000 1.427 10 G CA -0.284 44.747 45.100 -0.115 0.000 0.792 10 G HN 1.499 nan 8.290 nan 0.000 0.498 11 V N -1.598 118.309 119.914 -0.011 0.000 2.743 11 V HA 0.780 4.896 4.120 -0.007 0.000 0.301 11 V C -2.338 173.864 176.094 0.181 0.000 1.057 11 V CA -2.243 60.133 62.300 0.127 0.000 1.006 11 V CB 1.192 33.085 31.823 0.116 0.000 1.024 11 V HN 0.553 nan 8.190 nan 0.000 0.473 12 P HA 0.271 nan 4.420 nan 0.000 0.264 12 P C 0.969 178.334 177.300 0.109 0.000 1.183 12 P CA 1.791 65.013 63.100 0.203 0.000 0.763 12 P CB 0.549 32.350 31.700 0.168 0.000 0.807 13 G N 1.377 110.220 108.800 0.072 0.000 2.176 13 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.253 13 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.253 13 G C 0.933 175.852 174.900 0.031 0.000 0.979 13 G CA 0.156 45.283 45.100 0.045 0.000 0.641 13 G HN 0.522 nan 8.290 nan 0.000 0.530 14 V N 0.387 120.319 119.914 0.029 0.000 2.667 14 V HA 0.411 4.526 4.120 -0.007 0.000 0.252 14 V C 2.162 178.251 176.094 -0.008 0.000 1.065 14 V CA 3.197 65.501 62.300 0.007 0.000 1.083 14 V CB -0.113 31.708 31.823 -0.003 0.000 0.692 14 V HN 2.223 nan 8.190 nan 0.000 0.468 15 G N -1.667 107.126 108.800 -0.011 0.000 2.143 15 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.175 15 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.175 15 G C 0.895 175.775 174.900 -0.032 0.000 1.004 15 G CA 0.309 45.399 45.100 -0.017 0.000 0.671 15 G HN 0.905 nan 8.290 nan 0.000 0.512 16 G N 0.138 108.910 108.800 -0.047 0.000 2.505 16 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.220 16 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.220 16 G C 1.670 176.536 174.900 -0.057 0.000 1.145 16 G CA 2.516 47.576 45.100 -0.067 0.000 0.761 16 G HN 0.713 nan 8.290 nan 0.000 0.571 17 T N 0.914 115.441 114.554 -0.045 0.000 2.732 17 T HA -0.115 4.230 4.350 -0.007 0.000 0.261 17 T C 2.827 177.510 174.700 -0.028 0.000 1.040 17 T CA 2.330 64.410 62.100 -0.034 0.000 1.145 17 T CB -0.858 67.997 68.868 -0.021 0.000 0.866 17 T HN 0.575 nan 8.240 nan 0.000 0.427 18 T N 1.580 116.121 114.554 -0.022 0.000 2.635 18 T HA -0.147 4.198 4.350 -0.007 0.000 0.267 18 T C 2.053 176.738 174.700 -0.025 0.000 1.040 18 T CA 1.509 63.599 62.100 -0.018 0.000 1.156 18 T CB -1.207 67.654 68.868 -0.013 0.000 0.863 18 T HN 0.153 nan 8.240 nan 0.000 0.430 19 V N 2.087 121.983 119.914 -0.031 0.000 2.287 19 V HA -0.224 3.892 4.120 -0.007 0.000 0.248 19 V C 3.058 179.123 176.094 -0.047 0.000 1.053 19 V CA 2.456 64.734 62.300 -0.036 0.000 1.027 19 V CB -1.496 30.303 31.823 -0.041 0.000 0.646 19 V HN 0.650 nan 8.190 nan 0.000 0.447 20 T N -0.814 113.706 114.554 -0.057 0.000 2.544 20 T HA -0.315 4.030 4.350 -0.007 0.000 0.264 20 T C 1.954 176.622 174.700 -0.053 0.000 1.096 20 T CA 1.840 63.898 62.100 -0.071 0.000 1.181 20 T CB -0.400 68.426 68.868 -0.070 0.000 0.864 20 T HN 0.366 nan 8.240 nan 0.000 0.415 21 Q N 0.974 120.755 119.800 -0.033 0.000 2.045 21 Q HA -0.131 4.204 4.340 -0.007 0.000 0.206 21 Q C 2.301 178.293 176.000 -0.014 0.000 0.991 21 Q CA 1.622 57.415 55.803 -0.017 0.000 0.851 21 Q CB -0.324 28.409 28.738 -0.008 0.000 0.911 21 Q HN 0.559 nan 8.270 nan 0.000 0.418 22 K N -0.343 120.047 120.400 -0.016 0.000 2.442 22 K HA -0.050 4.265 4.320 -0.007 0.000 0.198 22 K C 1.847 178.439 176.600 -0.014 0.000 1.044 22 K CA 0.768 57.048 56.287 -0.011 0.000 0.948 22 K CB 0.029 32.523 32.500 -0.012 0.000 0.762 22 K HN 0.129 nan 8.250 nan 0.000 0.472 23 A N 1.091 123.895 122.820 -0.027 0.000 1.878 23 A HA -0.025 4.291 4.320 -0.007 0.000 0.213 23 A C 2.065 179.639 177.584 -0.017 0.000 1.192 23 A CA 0.723 52.740 52.037 -0.033 0.000 0.619 23 A CB -0.225 18.736 19.000 -0.066 0.000 0.837 23 A HN 0.108 nan 8.150 nan 0.000 0.446 24 M N 0.065 119.656 119.600 -0.015 0.000 2.175 24 M HA -0.138 4.337 4.480 -0.007 0.000 0.264 24 M C 1.325 177.651 176.300 0.043 0.000 1.063 24 M CA 1.413 56.733 55.300 0.033 0.000 1.119 24 M CB -0.519 32.108 32.600 0.044 0.000 1.377 24 M HN 0.317 nan 8.290 nan 0.000 0.415 25 D N 0.987 121.401 120.400 0.024 0.000 2.104 25 D HA -0.132 4.503 4.640 -0.007 0.000 0.194 25 D C 1.912 178.225 176.300 0.022 0.000 0.994 25 D CA 1.420 55.433 54.000 0.022 0.000 0.830 25 D CB -0.465 40.343 40.800 0.013 0.000 0.959 25 D HN 0.408 nan 8.370 nan 0.000 0.452 26 I N 0.472 121.053 120.570 0.017 0.000 2.361 26 I HA -0.198 3.967 4.170 -0.007 0.000 0.251 26 I C 2.403 178.536 176.117 0.027 0.000 1.133 26 I CA 0.645 61.955 61.300 0.017 0.000 1.413 26 I CB -0.225 37.782 38.000 0.011 0.000 1.073 26 I HN -0.004 nan 8.210 nan 0.000 0.424 27 L N -0.067 121.180 121.223 0.042 0.000 2.095 27 L HA -0.111 4.225 4.340 -0.007 0.000 0.204 27 L C 2.760 179.664 176.870 0.056 0.000 1.080 27 L CA 0.904 55.782 54.840 0.063 0.000 0.759 27 L CB -0.416 41.711 42.059 0.113 0.000 0.914 27 L HN 0.175 nan 8.230 nan 0.000 0.439 28 S N 0.360 116.093 115.700 0.054 0.000 2.368 28 S HA -0.270 4.196 4.470 -0.007 0.000 0.226 28 S C 1.680 176.295 174.600 0.025 0.000 1.044 28 S CA 1.923 60.147 58.200 0.040 0.000 1.062 28 S CB -0.354 62.867 63.200 0.036 0.000 0.931 28 S HN 0.509 nan 8.310 nan 0.000 0.440 29 E N 0.776 120.989 120.200 0.022 0.000 2.265 29 E HA -0.200 4.145 4.350 -0.007 0.000 0.196 29 E C 2.086 178.695 176.600 0.014 0.000 0.996 29 E CA 1.237 57.646 56.400 0.015 0.000 0.832 29 E CB -0.153 29.555 29.700 0.013 0.000 0.756 29 E HN 0.825 nan 8.360 nan 0.000 0.491 30 E N -0.180 120.030 120.200 0.018 0.000 2.140 30 E HA 0.019 4.364 4.350 -0.007 0.000 0.191 30 E C 1.521 178.128 176.600 0.012 0.000 0.973 30 E CA 1.074 57.484 56.400 0.016 0.000 0.829 30 E CB 0.434 30.146 29.700 0.020 0.000 0.781 30 E HN 0.156 nan 8.360 nan 0.000 0.466 31 G N 0.397 109.205 108.800 0.013 0.000 3.685 31 G HA2 -0.039 3.916 3.960 -0.007 0.000 0.215 31 G HA3 -0.039 3.916 3.960 -0.007 0.000 0.215 31 G C -0.362 174.533 174.900 -0.008 0.000 0.987 31 G CA -0.172 44.929 45.100 0.002 0.000 0.884 31 G HN 0.100 nan 8.290 nan 0.000 0.406 32 L N 3.083 124.309 121.223 0.005 0.000 2.363 32 L HA 0.423 4.759 4.340 -0.007 0.000 0.286 32 L C -0.659 176.212 176.870 0.001 0.000 1.106 32 L CA -0.091 54.736 54.840 -0.021 0.000 0.859 32 L CB 0.337 42.419 42.059 0.039 0.000 1.223 32 L HN 0.137 nan 8.230 nan 0.000 0.446 33 N N 4.717 123.382 118.700 -0.058 0.000 3.083 33 N HA 0.137 4.873 4.740 -0.007 0.000 0.260 33 N C -0.190 175.298 175.510 -0.037 0.000 1.163 33 N CA -0.216 52.824 53.050 -0.015 0.000 1.060 33 N CB 0.014 38.491 38.487 -0.016 0.000 1.345 33 N HN 0.295 nan 8.380 nan 0.000 0.515 34 Y N 0.553 120.853 120.300 0.001 0.000 2.459 34 Y HA -0.040 4.505 4.550 -0.009 0.000 0.349 34 Y C 1.318 177.219 175.900 0.002 0.000 1.266 34 Y CA 0.428 58.529 58.100 0.001 0.000 1.483 34 Y CB 0.642 39.102 38.460 0.001 0.000 1.362 34 Y HN 0.128 nan 8.280 nan 0.000 0.628 35 K N 0.696 121.220 120.400 0.206 0.000 2.109 35 K HA 0.399 4.714 4.320 -0.007 0.000 0.243 35 K C -0.492 176.172 176.600 0.108 0.000 1.006 35 K CA -0.310 56.047 56.287 0.117 0.000 0.917 35 K CB 0.642 33.189 32.500 0.079 0.000 1.081 35 K HN 0.639 nan 8.250 nan 0.000 0.468 36 M N 1.124 120.762 119.600 0.063 0.000 2.692 36 M HA 0.219 4.695 4.480 -0.007 0.000 0.372 36 M C -0.538 175.783 176.300 0.035 0.000 1.192 36 M CA -0.659 54.666 55.300 0.042 0.000 0.928 36 M CB 0.761 33.381 32.600 0.033 0.000 1.366 36 M HN -0.010 nan 8.290 nan 0.000 0.517 37 V N 2.086 122.023 119.914 0.038 0.000 3.098 37 V HA -0.112 4.003 4.120 -0.007 0.000 0.298 37 V C 0.610 176.729 176.094 0.043 0.000 1.200 37 V CA 0.355 62.672 62.300 0.028 0.000 1.321 37 V CB -0.037 31.794 31.823 0.014 0.000 0.947 37 V HN 0.575 nan 8.190 nan 0.000 0.513 38 N N 1.330 120.058 118.700 0.047 0.000 2.664 38 N HA 0.214 4.950 4.740 -0.007 0.000 0.257 38 N C 0.172 175.763 175.510 0.134 0.000 1.108 38 N CA -0.584 52.515 53.050 0.081 0.000 0.822 38 N CB 0.627 39.152 38.487 0.063 0.000 1.199 38 N HN 0.594 nan 8.380 nan 0.000 0.529 39 F N 2.284 122.255 119.950 0.035 0.000 2.287 39 F HA -0.037 4.492 4.527 0.004 0.000 0.301 39 F C 1.895 177.740 175.800 0.076 0.000 1.069 39 F CA 1.885 59.914 58.000 0.049 0.000 1.372 39 F CB 0.082 39.105 39.000 0.038 0.000 1.056 39 F HN 0.547 nan 8.300 nan 0.000 0.523 40 G N -1.543 107.453 108.800 0.327 0.000 2.404 40 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.213 40 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.213 40 G C 1.801 176.818 174.900 0.195 0.000 1.189 40 G CA 0.668 45.924 45.100 0.260 0.000 0.796 40 G HN 0.330 nan 8.290 nan 0.000 0.532 41 S N 1.228 117.016 115.700 0.146 0.000 2.469 41 S HA 0.019 4.485 4.470 -0.007 0.000 0.238 41 S C 2.646 177.333 174.600 0.146 0.000 0.998 41 S CA 0.942 59.244 58.200 0.170 0.000 0.957 41 S CB -0.244 63.031 63.200 0.125 0.000 0.764 41 S HN 0.592 nan 8.310 nan 0.000 0.514 42 A N 2.713 125.570 122.820 0.061 0.000 1.873 42 A HA -0.168 4.147 4.320 -0.007 0.000 0.218 42 A C 2.082 179.676 177.584 0.018 0.000 1.193 42 A CA 1.882 53.892 52.037 -0.045 0.000 0.629 42 A CB -0.690 18.137 19.000 -0.288 0.000 0.826 42 A HN 0.663 nan 8.150 nan 0.000 0.447 43 M N -2.692 116.963 119.600 0.093 0.000 2.618 43 M HA 0.269 4.745 4.480 -0.007 0.000 0.240 43 M C 1.408 177.809 176.300 0.168 0.000 1.123 43 M CA 0.882 56.256 55.300 0.122 0.000 1.060 43 M CB -0.256 32.445 32.600 0.169 0.000 1.535 43 M HN 0.362 nan 8.290 nan 0.000 0.507 44 F N 1.088 121.056 119.950 0.031 0.000 2.682 44 F HA 0.238 4.760 4.527 -0.008 0.000 0.308 44 F C 0.830 176.639 175.800 0.015 0.000 1.093 44 F CA 0.116 58.132 58.000 0.028 0.000 1.244 44 F CB 0.329 39.350 39.000 0.036 0.000 1.052 44 F HN -0.001 nan 8.300 nan 0.000 0.573 45 D N -0.109 120.297 120.400 0.010 0.000 2.305 45 D HA 0.034 4.670 4.640 -0.007 0.000 0.206 45 D C 1.717 177.956 176.300 -0.102 0.000 0.974 45 D CA 0.950 54.907 54.000 -0.071 0.000 0.871 45 D CB 0.325 41.123 40.800 -0.004 0.000 0.947 45 D HN 0.244 nan 8.370 nan 0.000 0.516 46 V N -0.499 119.374 119.914 -0.068 0.000 3.319 46 V HA 0.459 4.575 4.120 -0.007 0.000 0.317 46 V C 1.355 177.411 176.094 -0.063 0.000 1.411 46 V CA 0.291 62.557 62.300 -0.056 0.000 1.112 46 V CB 0.328 32.138 31.823 -0.021 0.000 1.031 46 V HN 0.083 nan 8.190 nan 0.000 0.448 47 A N 0.564 123.313 122.820 -0.119 0.000 2.010 47 A HA 0.149 4.465 4.320 -0.007 0.000 0.210 47 A C 1.928 179.429 177.584 -0.139 0.000 1.479 47 A CA 0.671 52.654 52.037 -0.090 0.000 0.748 47 A CB -0.355 18.650 19.000 0.009 0.000 1.125 47 A HN 0.396 nan 8.150 nan 0.000 0.522 48 N N 0.512 119.034 118.700 -0.297 0.000 2.205 48 N HA -0.156 4.579 4.740 -0.007 0.000 0.186 48 N C 1.536 176.947 175.510 -0.166 0.000 1.015 48 N CA 1.196 54.103 53.050 -0.239 0.000 0.862 48 N CB -0.325 37.941 38.487 -0.368 0.000 0.986 48 N HN 0.585 nan 8.380 nan 0.000 0.429 49 E N 0.914 121.003 120.200 -0.185 0.000 2.273 49 E HA -0.174 4.171 4.350 -0.007 0.000 0.198 49 E C -0.019 176.536 176.600 -0.075 0.000 1.002 49 E CA 1.030 57.361 56.400 -0.116 0.000 0.828 49 E CB 0.158 29.789 29.700 -0.114 0.000 0.747 49 E HN 0.479 nan 8.360 nan 0.000 0.491 50 E N -1.658 118.501 120.200 -0.068 0.000 2.846 50 E HA 0.201 4.547 4.350 -0.007 0.000 0.211 50 E C -0.145 176.438 176.600 -0.028 0.000 0.975 50 E CA 0.275 56.652 56.400 -0.039 0.000 1.211 50 E CB 1.195 30.879 29.700 -0.027 0.000 1.052 50 E HN 0.242 nan 8.360 nan 0.000 0.487 51 G N 1.831 110.610 108.800 -0.035 0.000 2.367 51 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.295 51 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.295 51 G C 0.392 175.292 174.900 -0.000 0.000 1.019 51 G CA 0.407 45.497 45.100 -0.018 0.000 1.224 51 G HN 0.339 nan 8.290 nan 0.000 0.510 52 L N -1.146 120.083 121.223 0.010 0.000 2.730 52 L HA 0.547 4.882 4.340 -0.007 0.000 0.236 52 L C 1.597 178.499 176.870 0.053 0.000 1.061 52 L CA 0.841 55.699 54.840 0.030 0.000 0.898 52 L CB 0.053 42.134 42.059 0.037 0.000 1.270 52 L HN 0.611 nan 8.230 nan 0.000 0.500 53 A N -1.042 121.823 122.820 0.075 0.000 2.347 53 A HA 0.692 5.007 4.320 -0.007 0.000 0.301 53 A C 0.328 177.980 177.584 0.113 0.000 1.163 53 A CA -0.168 51.940 52.037 0.119 0.000 0.860 53 A CB 1.602 20.736 19.000 0.223 0.000 1.367 53 A HN -0.074 nan 8.150 nan 0.000 0.461 54 S N -0.404 115.378 115.700 0.136 0.000 2.847 54 S HA 0.293 4.759 4.470 -0.007 0.000 0.254 54 S C -0.997 173.712 174.600 0.181 0.000 1.039 54 S CA 0.249 58.525 58.200 0.126 0.000 1.113 54 S CB -0.042 63.202 63.200 0.073 0.000 1.092 54 S HN 0.875 nan 8.310 nan 0.000 0.620 55 D N -0.034 120.514 120.400 0.246 0.000 2.893 55 D HA 0.076 4.712 4.640 -0.007 0.000 0.346 55 D C -0.034 176.252 176.300 -0.022 0.000 1.402 55 D CA -0.830 53.278 54.000 0.180 0.000 0.815 55 D CB -0.024 40.804 40.800 0.048 0.000 1.403 55 D HN 0.016 nan 8.370 nan 0.000 0.484 56 R N -0.434 119.840 120.500 -0.376 0.000 2.335 56 R HA 0.227 4.563 4.340 -0.007 0.000 0.223 56 R C -0.701 175.497 176.300 -0.169 0.000 0.940 56 R CA 0.238 56.068 56.100 -0.450 0.000 1.086 56 R CB -0.208 29.711 30.300 -0.634 0.000 1.073 56 R HN 0.243 nan 8.270 nan 0.000 0.504 57 D N 0.650 120.998 120.400 -0.087 0.000 2.527 57 D HA 0.046 4.682 4.640 -0.007 0.000 0.224 57 D C 0.212 176.505 176.300 -0.012 0.000 1.217 57 D CA 0.017 53.992 54.000 -0.043 0.000 0.819 57 D CB 0.851 41.630 40.800 -0.036 0.000 1.061 57 D HN 0.284 nan 8.370 nan 0.000 0.515 58 Q N 0.200 120.008 119.800 0.013 0.000 2.211 58 Q HA 0.362 4.698 4.340 -0.007 0.000 0.301 58 Q C 1.051 177.082 176.000 0.053 0.000 0.884 58 Q CA -0.086 55.736 55.803 0.033 0.000 1.115 58 Q CB 1.108 29.872 28.738 0.044 0.000 1.217 58 Q HN 0.101 nan 8.270 nan 0.000 0.451 59 M N -0.403 119.225 119.600 0.047 0.000 2.730 59 M HA 0.085 4.560 4.480 -0.007 0.000 0.258 59 M C 1.306 177.629 176.300 0.038 0.000 1.279 59 M CA 0.700 56.039 55.300 0.066 0.000 1.183 59 M CB 0.615 33.271 32.600 0.092 0.000 1.291 59 M HN 0.125 nan 8.290 nan 0.000 0.518 60 R N -0.339 120.167 120.500 0.010 0.000 2.391 60 R HA 0.131 4.466 4.340 -0.007 0.000 0.249 60 R C 0.228 176.519 176.300 -0.016 0.000 0.957 60 R CA 0.148 56.242 56.100 -0.010 0.000 1.093 60 R CB -0.073 30.203 30.300 -0.040 0.000 1.156 60 R HN 0.051 nan 8.270 nan 0.000 0.526 61 K N 0.907 121.306 120.400 -0.002 0.000 2.438 61 K HA 0.277 4.593 4.320 -0.007 0.000 0.205 61 K C 0.040 176.642 176.600 0.005 0.000 1.033 61 K CA -0.027 56.257 56.287 -0.005 0.000 1.089 61 K CB 0.758 33.256 32.500 -0.003 0.000 0.857 61 K HN 0.170 nan 8.250 nan 0.000 0.522 62 L N 1.849 123.080 121.223 0.013 0.000 2.400 62 L HA 0.254 4.589 4.340 -0.007 0.000 0.264 62 L C 0.635 177.514 176.870 0.015 0.000 1.061 62 L CA -1.018 53.833 54.840 0.019 0.000 0.799 62 L CB 0.634 42.712 42.059 0.031 0.000 1.240 62 L HN 0.116 nan 8.230 nan 0.000 0.461 63 D N -0.340 120.069 120.400 0.016 0.000 2.344 63 D HA 0.089 4.725 4.640 -0.007 0.000 0.244 63 D C -2.167 174.147 176.300 0.024 0.000 1.134 63 D CA -1.417 52.592 54.000 0.015 0.000 0.930 63 D CB 1.041 41.849 40.800 0.013 0.000 1.175 63 D HN 0.172 nan 8.370 nan 0.000 0.437 64 P HA -0.208 nan 4.420 nan 0.000 0.216 64 P C 1.200 178.529 177.300 0.048 0.000 1.157 64 P CA 1.445 64.568 63.100 0.040 0.000 0.880 64 P CB 0.096 31.819 31.700 0.037 0.000 0.791 65 E N -1.614 118.607 120.200 0.036 0.000 2.409 65 E HA -0.097 4.248 4.350 -0.007 0.000 0.198 65 E C 1.260 177.879 176.600 0.032 0.000 1.024 65 E CA 0.860 57.279 56.400 0.031 0.000 0.861 65 E CB -0.060 29.651 29.700 0.019 0.000 0.788 65 E HN 0.206 nan 8.360 nan 0.000 0.521 66 T N 0.149 114.724 114.554 0.036 0.000 2.901 66 T HA -0.038 4.307 4.350 -0.007 0.000 0.252 66 T C 1.646 176.377 174.700 0.052 0.000 1.035 66 T CA 0.646 62.768 62.100 0.037 0.000 1.142 66 T CB 0.089 68.977 68.868 0.033 0.000 0.869 66 T HN 0.193 nan 8.240 nan 0.000 0.442 67 Q N 0.684 120.523 119.800 0.065 0.000 2.187 67 Q HA 0.119 4.455 4.340 -0.007 0.000 0.199 67 Q C 1.864 177.930 176.000 0.110 0.000 0.957 67 Q CA 0.774 56.630 55.803 0.088 0.000 0.857 67 Q CB 0.023 28.813 28.738 0.087 0.000 0.929 67 Q HN 0.316 nan 8.270 nan 0.000 0.453 68 K N 0.519 120.983 120.400 0.107 0.000 2.525 68 K HA 0.031 4.347 4.320 -0.007 0.000 0.192 68 K C 1.577 178.240 176.600 0.104 0.000 1.029 68 K CA 0.181 56.553 56.287 0.142 0.000 1.029 68 K CB 0.260 32.853 32.500 0.154 0.000 0.814 68 K HN 0.128 nan 8.250 nan 0.000 0.503 69 R N 0.494 121.037 120.500 0.072 0.000 2.064 69 R HA 0.096 4.431 4.340 -0.007 0.000 0.221 69 R C 1.639 177.981 176.300 0.070 0.000 1.136 69 R CA 0.632 56.758 56.100 0.043 0.000 0.980 69 R CB 0.005 30.319 30.300 0.023 0.000 0.876 69 R HN 0.074 nan 8.270 nan 0.000 0.437 70 I N 1.383 122.004 120.570 0.085 0.000 3.605 70 I HA -0.025 4.140 4.170 -0.007 0.000 0.301 70 I C 1.440 177.643 176.117 0.143 0.000 1.267 70 I CA 0.939 62.294 61.300 0.091 0.000 1.236 70 I CB -1.077 36.972 38.000 0.082 0.000 1.010 70 I HN 0.274 nan 8.210 nan 0.000 0.491 71 Q N 1.391 121.305 119.800 0.190 0.000 2.141 71 Q HA -0.011 4.325 4.340 -0.007 0.000 0.194 71 Q C 1.845 178.019 176.000 0.290 0.000 0.975 71 Q CA 0.416 56.396 55.803 0.295 0.000 0.834 71 Q CB 0.175 29.101 28.738 0.313 0.000 0.916 71 Q HN 0.310 nan 8.270 nan 0.000 0.484 72 K N 0.187 120.743 120.400 0.260 0.000 2.585 72 K HA -0.082 4.234 4.320 -0.007 0.000 0.194 72 K C 1.553 178.237 176.600 0.139 0.000 1.037 72 K CA 0.539 56.971 56.287 0.243 0.000 0.964 72 K CB 0.176 32.765 32.500 0.148 0.000 0.787 72 K HN 0.162 nan 8.250 nan 0.000 0.488 73 M N -1.572 118.090 119.600 0.104 0.000 2.557 73 M HA 0.066 4.542 4.480 -0.007 0.000 0.262 73 M C 2.069 178.372 176.300 0.004 0.000 1.168 73 M CA 0.819 56.146 55.300 0.044 0.000 1.194 73 M CB 0.209 32.825 32.600 0.026 0.000 1.311 73 M HN 0.167 nan 8.290 nan 0.000 0.489 74 A N 0.578 123.377 122.820 -0.036 0.000 1.972 74 A HA -0.018 4.298 4.320 -0.007 0.000 0.219 74 A C 2.230 179.719 177.584 -0.157 0.000 1.169 74 A CA 1.748 53.663 52.037 -0.203 0.000 0.635 74 A CB -1.610 17.092 19.000 -0.497 0.000 0.810 74 A HN 0.550 nan 8.150 nan 0.000 0.446 75 G N 0.835 109.658 108.800 0.038 0.000 2.624 75 G HA2 -0.366 3.589 3.960 -0.007 0.000 0.221 75 G HA3 -0.366 3.589 3.960 -0.007 0.000 0.221 75 G C 1.721 176.668 174.900 0.078 0.000 1.169 75 G CA 1.443 46.635 45.100 0.152 0.000 0.771 75 G HN 0.752 nan 8.290 nan 0.000 0.598 76 R N -0.973 119.557 120.500 0.049 0.000 2.206 76 R HA 0.321 4.656 4.340 -0.007 0.000 0.198 76 R C 2.193 178.494 176.300 0.001 0.000 0.986 76 R CA 0.237 56.356 56.100 0.031 0.000 1.029 76 R CB -0.263 30.059 30.300 0.037 0.000 0.966 76 R HN 0.061 nan 8.270 nan 0.000 0.487 77 K N 1.455 121.843 120.400 -0.020 0.000 2.103 77 K HA -0.071 4.245 4.320 -0.007 0.000 0.207 77 K C 1.984 178.552 176.600 -0.054 0.000 1.048 77 K CA 1.327 57.590 56.287 -0.040 0.000 0.930 77 K CB -0.135 32.331 32.500 -0.057 0.000 0.716 77 K HN 0.262 nan 8.250 nan 0.000 0.444 78 I N 0.516 121.037 120.570 -0.081 0.000 2.406 78 I HA -0.183 3.983 4.170 -0.007 0.000 0.249 78 I C 2.388 178.496 176.117 -0.016 0.000 1.122 78 I CA 0.763 62.022 61.300 -0.069 0.000 1.431 78 I CB -0.307 37.621 38.000 -0.120 0.000 1.087 78 I HN 0.019 nan 8.210 nan 0.000 0.424 79 A N 0.618 123.439 122.820 0.002 0.000 1.948 79 A HA -0.286 4.030 4.320 -0.007 0.000 0.220 79 A C 2.159 179.749 177.584 0.009 0.000 1.177 79 A CA 2.034 54.082 52.037 0.018 0.000 0.636 79 A CB -0.646 18.371 19.000 0.029 0.000 0.815 79 A HN 0.452 nan 8.150 nan 0.000 0.449 80 E N -1.079 119.121 120.200 0.001 0.000 2.058 80 E HA -0.202 4.144 4.350 -0.007 0.000 0.194 80 E C 1.998 178.596 176.600 -0.003 0.000 0.997 80 E CA 1.566 57.965 56.400 -0.002 0.000 0.801 80 E CB -0.238 29.458 29.700 -0.007 0.000 0.746 80 E HN 0.663 nan 8.360 nan 0.000 0.450 81 M N -0.186 119.411 119.600 -0.005 0.000 2.446 81 M HA -0.097 4.378 4.480 -0.007 0.000 0.263 81 M C 1.913 178.215 176.300 0.002 0.000 1.066 81 M CA 0.829 56.127 55.300 -0.003 0.000 1.087 81 M CB 0.131 32.728 32.600 -0.004 0.000 1.406 81 M HN 0.149 nan 8.290 nan 0.000 0.459 82 A N -0.164 122.659 122.820 0.006 0.000 2.067 82 A HA -0.068 4.247 4.320 -0.007 0.000 0.217 82 A C 1.529 179.112 177.584 -0.002 0.000 1.156 82 A CA 0.884 52.926 52.037 0.007 0.000 0.683 82 A CB -0.288 18.723 19.000 0.017 0.000 0.808 82 A HN 0.405 nan 8.150 nan 0.000 0.455 83 K N 0.382 120.781 120.400 -0.002 0.000 3.025 83 K HA 0.065 4.381 4.320 -0.007 0.000 0.260 83 K C 0.062 176.656 176.600 -0.010 0.000 1.023 83 K CA 0.359 56.643 56.287 -0.005 0.000 1.194 83 K CB 0.086 32.584 32.500 -0.003 0.000 1.094 83 K HN 0.546 nan 8.250 nan 0.000 0.460 84 E N -1.120 119.072 120.200 -0.013 0.000 3.027 84 E HA 0.000 4.346 4.350 -0.007 0.000 0.221 84 E C 0.213 176.796 176.600 -0.028 0.000 1.070 84 E CA 0.258 56.648 56.400 -0.017 0.000 1.705 84 E CB 0.658 30.351 29.700 -0.012 0.000 1.998 84 E HN 0.186 nan 8.360 nan 0.000 0.976 85 S N 0.769 116.450 115.700 -0.031 0.000 2.596 85 S HA 0.582 5.047 4.470 -0.007 0.000 0.270 85 S C -3.133 171.422 174.600 -0.075 0.000 1.155 85 S CA -1.443 56.722 58.200 -0.058 0.000 0.827 85 S CB 2.087 65.260 63.200 -0.045 0.000 1.130 85 S HN -0.251 nan 8.310 nan 0.000 0.467 86 P HA 0.286 nan 4.420 nan 0.000 0.266 86 P C -0.324 176.995 177.300 0.033 0.000 1.215 86 P CA -0.259 62.702 63.100 -0.231 0.000 0.763 86 P CB 0.281 31.498 31.700 -0.805 0.000 0.806 87 V N 1.571 121.583 119.914 0.163 0.000 2.997 87 V HA 0.791 4.907 4.120 -0.007 0.000 0.311 87 V C 0.456 176.735 176.094 0.308 0.000 1.066 87 V CA -1.045 61.380 62.300 0.209 0.000 1.039 87 V CB 1.193 33.081 31.823 0.108 0.000 1.081 87 V HN 0.583 nan 8.190 nan 0.000 0.467 88 A N 1.888 124.809 122.820 0.168 0.000 2.651 88 A HA 0.653 4.969 4.320 -0.007 0.000 0.290 88 A C -0.803 176.803 177.584 0.037 0.000 1.185 88 A CA -0.417 51.639 52.037 0.032 0.000 0.746 88 A CB 0.937 19.876 19.000 -0.102 0.000 1.213 88 A HN 0.771 nan 8.150 nan 0.000 0.429 89 V N 2.353 122.299 119.914 0.054 0.000 2.370 89 V HA 0.121 4.236 4.120 -0.007 0.000 0.257 89 V C -0.030 176.102 176.094 0.064 0.000 1.064 89 V CA -0.192 62.164 62.300 0.093 0.000 0.975 89 V CB 0.526 32.442 31.823 0.155 0.000 1.067 89 V HN 0.778 nan 8.190 nan 0.000 0.485 90 D N 3.669 124.102 120.400 0.055 0.000 2.374 90 D HA 0.404 5.039 4.640 -0.007 0.000 0.240 90 D C 0.311 176.627 176.300 0.027 0.000 1.229 90 D CA 0.602 54.606 54.000 0.006 0.000 0.895 90 D CB 0.846 41.645 40.800 -0.002 0.000 1.046 90 D HN 0.688 nan 8.370 nan 0.000 0.498 91 T N 2.053 116.582 114.554 -0.041 0.000 2.565 91 T HA 0.345 4.690 4.350 -0.007 0.000 0.266 91 T C -1.362 173.206 174.700 -0.220 0.000 0.905 91 T CA -0.526 61.539 62.100 -0.058 0.000 1.122 91 T CB 0.797 69.611 68.868 -0.089 0.000 1.437 91 T HN 0.297 nan 8.240 nan 0.000 0.506 92 H N 1.066 120.106 119.070 -0.051 0.000 2.609 92 H HA 0.392 4.943 4.556 -0.008 0.000 0.344 92 H C 0.837 176.166 175.328 0.003 0.000 1.040 92 H CA -0.311 55.734 56.048 -0.006 0.000 1.216 92 H CB 2.187 31.974 29.762 0.041 0.000 1.529 92 H HN 0.604 nan 8.280 nan 0.000 0.519 93 S N 2.767 118.539 115.700 0.121 0.000 2.359 93 S HA -0.108 4.357 4.470 -0.007 0.000 0.222 93 S C 1.026 175.746 174.600 0.200 0.000 1.038 93 S CA 2.052 60.361 58.200 0.182 0.000 1.051 93 S CB 0.123 63.364 63.200 0.067 0.000 0.944 93 S HN 0.841 nan 8.310 nan 0.000 0.433 94 T N -1.665 113.007 114.554 0.196 0.000 2.883 94 T HA 0.727 5.073 4.350 -0.007 0.000 0.284 94 T C -0.903 173.998 174.700 0.335 0.000 1.041 94 T CA -0.850 61.406 62.100 0.261 0.000 1.007 94 T CB 1.704 70.743 68.868 0.285 0.000 1.220 94 T HN -0.004 nan 8.240 nan 0.000 0.552 95 V N 1.338 121.396 119.914 0.240 0.000 2.444 95 V HA 0.414 4.530 4.120 -0.007 0.000 0.294 95 V C 0.018 176.117 176.094 0.009 0.000 1.022 95 V CA -1.097 61.260 62.300 0.095 0.000 0.850 95 V CB 1.558 33.376 31.823 -0.008 0.000 0.992 95 V HN 0.862 nan 8.190 nan 0.000 0.426 96 K N 3.653 123.960 120.400 -0.154 0.000 2.402 96 K HA 0.303 4.619 4.320 -0.007 0.000 0.279 96 K C 0.320 176.800 176.600 -0.200 0.000 1.082 96 K CA 0.304 56.419 56.287 -0.287 0.000 1.080 96 K CB 0.269 32.572 32.500 -0.328 0.000 0.899 96 K HN 0.945 nan 8.250 nan 0.000 0.469 97 T N 0.524 114.948 114.554 -0.216 0.000 2.900 97 T HA 0.295 4.640 4.350 -0.007 0.000 0.303 97 T C -2.227 172.375 174.700 -0.163 0.000 1.142 97 T CA -2.040 59.973 62.100 -0.146 0.000 1.007 97 T CB 1.765 70.582 68.868 -0.085 0.000 1.156 97 T HN 0.096 nan 8.240 nan 0.000 0.490 98 P HA -0.188 nan 4.420 nan 0.000 0.219 98 P C 1.356 178.599 177.300 -0.095 0.000 1.161 98 P CA 1.464 64.506 63.100 -0.097 0.000 0.909 98 P CB 0.033 31.696 31.700 -0.062 0.000 0.793 99 K N -0.956 119.400 120.400 -0.074 0.000 2.442 99 K HA 0.069 4.385 4.320 -0.007 0.000 0.199 99 K C 1.348 177.897 176.600 -0.086 0.000 1.044 99 K CA 1.189 57.440 56.287 -0.059 0.000 0.941 99 K CB -0.672 31.811 32.500 -0.027 0.000 0.759 99 K HN 0.385 nan 8.250 nan 0.000 0.472 100 G N 0.408 109.111 108.800 -0.163 0.000 2.422 100 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.607 100 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.607 100 G C -1.464 173.286 174.900 -0.249 0.000 1.270 100 G CA -0.988 43.963 45.100 -0.249 0.000 0.992 100 G HN 0.071 nan 8.290 nan 0.000 0.499 101 Y N -0.214 120.086 120.300 -0.001 0.000 2.531 101 Y HA 0.493 5.038 4.550 -0.008 0.000 0.347 101 Y C 0.931 176.849 175.900 0.031 0.000 1.024 101 Y CA -0.080 58.031 58.100 0.017 0.000 1.306 101 Y CB 1.012 39.509 38.460 0.062 0.000 1.149 101 Y HN 0.628 nan 8.280 nan 0.000 0.527 102 L N 7.571 128.886 121.223 0.152 0.000 2.295 102 L HA 0.635 4.971 4.340 -0.007 0.000 0.285 102 L C -2.750 174.190 176.870 0.117 0.000 1.035 102 L CA -2.364 52.540 54.840 0.106 0.000 0.806 102 L CB 1.200 43.298 42.059 0.065 0.000 1.214 102 L HN 0.265 nan 8.230 nan 0.000 0.426 103 P HA 0.207 nan 4.420 nan 0.000 0.271 103 P C 0.325 177.644 177.300 0.031 0.000 1.220 103 P CA -0.017 63.139 63.100 0.092 0.000 0.768 103 P CB 0.973 32.704 31.700 0.052 0.000 0.848 104 G N 2.615 111.434 108.800 0.032 0.000 2.712 104 G HA2 0.075 4.031 3.960 -0.007 0.000 0.212 104 G HA3 0.075 4.031 3.960 -0.007 0.000 0.212 104 G C 0.166 174.858 174.900 -0.347 0.000 1.142 104 G CA 0.107 45.139 45.100 -0.113 0.000 0.789 104 G HN 0.453 nan 8.290 nan 0.000 0.535 105 L N 1.078 122.079 121.223 -0.371 0.000 2.420 105 L HA 0.283 4.619 4.340 -0.007 0.000 0.260 105 L C -2.751 173.825 176.870 -0.491 0.000 1.508 105 L CA -1.661 52.858 54.840 -0.535 0.000 0.835 105 L CB 1.997 43.591 42.059 -0.775 0.000 1.018 105 L HN -0.171 nan 8.230 nan 0.000 0.520 106 P HA 0.100 nan 4.420 nan 0.000 0.269 106 P C 1.037 177.837 177.300 -0.834 0.000 1.215 106 P CA 0.038 62.723 63.100 -0.691 0.000 0.780 106 P CB 1.168 32.227 31.700 -1.068 0.000 0.898 107 A N 3.029 125.472 122.820 -0.629 0.000 1.916 107 A HA -0.239 4.077 4.320 -0.007 0.000 0.224 107 A C 1.879 179.337 177.584 -0.210 0.000 1.366 107 A CA 3.013 54.862 52.037 -0.312 0.000 0.692 107 A CB -2.343 16.577 19.000 -0.134 0.000 0.841 107 A HN 0.846 nan 8.150 nan 0.000 0.480 108 W N -0.780 120.533 121.300 0.023 0.000 2.364 108 W HA 0.013 4.667 4.660 -0.011 0.000 0.281 108 W C 1.364 177.899 176.519 0.026 0.000 1.219 108 W CA 1.144 58.504 57.345 0.025 0.000 1.220 108 W CB -1.180 28.297 29.460 0.029 0.000 1.127 108 W HN 0.061 nan 8.180 nan 0.000 0.556 109 V N 1.511 121.375 119.914 -0.084 0.000 3.052 109 V HA -0.114 4.002 4.120 -0.007 0.000 0.254 109 V C 2.335 178.410 176.094 -0.032 0.000 1.100 109 V CA 1.034 63.353 62.300 0.031 0.000 1.112 109 V CB -0.416 31.395 31.823 -0.019 0.000 0.738 109 V HN 0.270 nan 8.190 nan 0.000 0.469 110 L N -0.413 120.734 121.223 -0.126 0.000 2.095 110 L HA -0.104 4.232 4.340 -0.007 0.000 0.204 110 L C 2.617 179.468 176.870 -0.032 0.000 1.080 110 L CA 1.627 56.394 54.840 -0.122 0.000 0.759 110 L CB -0.678 41.287 42.059 -0.157 0.000 0.914 110 L HN 0.333 nan 8.230 nan 0.000 0.439 111 T N -0.557 114.001 114.554 0.006 0.000 2.674 111 T HA -0.187 4.159 4.350 -0.007 0.000 0.265 111 T C 1.670 176.397 174.700 0.046 0.000 1.039 111 T CA 1.391 63.513 62.100 0.035 0.000 1.150 111 T CB -0.180 68.723 68.868 0.060 0.000 0.864 111 T HN 0.376 nan 8.240 nan 0.000 0.427 112 E N 0.832 121.073 120.200 0.069 0.000 2.070 112 E HA -0.111 4.234 4.350 -0.007 0.000 0.197 112 E C 2.239 178.873 176.600 0.056 0.000 1.004 112 E CA 1.042 57.485 56.400 0.072 0.000 0.805 112 E CB -0.313 29.448 29.700 0.102 0.000 0.744 112 E HN 0.407 nan 8.360 nan 0.000 0.451 113 L N 0.286 121.541 121.223 0.054 0.000 2.131 113 L HA -0.040 4.296 4.340 -0.007 0.000 0.206 113 L C 0.527 177.415 176.870 0.030 0.000 1.087 113 L CA 0.069 54.938 54.840 0.049 0.000 0.767 113 L CB -0.372 41.725 42.059 0.064 0.000 0.917 113 L HN 0.185 nan 8.230 nan 0.000 0.441 114 N N 0.221 118.930 118.700 0.016 0.000 2.556 114 N HA -0.116 4.620 4.740 -0.007 0.000 0.288 114 N C -2.581 172.938 175.510 0.015 0.000 1.226 114 N CA -0.068 52.991 53.050 0.014 0.000 0.719 114 N CB -0.281 38.218 38.487 0.020 0.000 0.923 114 N HN 0.060 nan 8.380 nan 0.000 0.544 115 P HA 0.296 nan 4.420 nan 0.000 0.281 115 P C -0.037 177.276 177.300 0.021 0.000 1.249 115 P CA -0.326 62.782 63.100 0.014 0.000 0.810 115 P CB 0.798 32.494 31.700 -0.005 0.000 1.008 116 D N 0.576 120.995 120.400 0.031 0.000 2.301 116 D HA 0.181 4.817 4.640 -0.007 0.000 0.206 116 D C 0.630 176.945 176.300 0.026 0.000 0.979 116 D CA 1.064 55.083 54.000 0.030 0.000 0.874 116 D CB 0.450 41.273 40.800 0.040 0.000 0.968 116 D HN 0.333 nan 8.370 nan 0.000 0.510 117 I N 0.364 120.948 120.570 0.024 0.000 2.752 117 I HA 0.220 4.386 4.170 -0.007 0.000 0.295 117 I C -0.983 175.139 176.117 0.009 0.000 1.219 117 I CA -0.921 60.388 61.300 0.014 0.000 1.030 117 I CB 3.155 41.160 38.000 0.008 0.000 1.259 117 I HN -0.414 nan 8.210 nan 0.000 0.423 118 V N 5.799 125.720 119.914 0.011 0.000 2.715 118 V HA 0.579 4.695 4.120 -0.007 0.000 0.310 118 V C -0.323 175.766 176.094 -0.008 0.000 1.054 118 V CA -0.560 61.748 62.300 0.014 0.000 0.928 118 V CB 2.455 34.315 31.823 0.062 0.000 1.007 118 V HN 0.448 nan 8.190 nan 0.000 0.437 119 I N 3.008 123.565 120.570 -0.022 0.000 2.533 119 I HA 0.431 4.597 4.170 -0.007 0.000 0.290 119 I C -0.999 175.089 176.117 -0.048 0.000 1.056 119 I CA -0.765 60.511 61.300 -0.039 0.000 1.057 119 I CB 2.396 40.364 38.000 -0.052 0.000 1.240 119 I HN 0.257 nan 8.210 nan 0.000 0.423 120 V N 7.075 126.956 119.914 -0.055 0.000 2.275 120 V HA 0.219 4.334 4.120 -0.007 0.000 0.272 120 V C 0.155 176.208 176.094 -0.068 0.000 1.028 120 V CA -0.662 61.596 62.300 -0.069 0.000 0.810 120 V CB 1.278 33.051 31.823 -0.083 0.000 1.043 120 V HN 0.401 nan 8.190 nan 0.000 0.453 121 V N 5.345 125.218 119.914 -0.069 0.000 2.521 121 V HA 0.245 4.361 4.120 -0.007 0.000 0.286 121 V C 0.499 176.560 176.094 -0.056 0.000 1.034 121 V CA 0.098 62.362 62.300 -0.059 0.000 1.045 121 V CB 0.478 32.265 31.823 -0.059 0.000 0.974 121 V HN 0.859 nan 8.190 nan 0.000 0.480 122 E N 2.165 122.338 120.200 -0.045 0.000 2.370 122 E HA 0.831 5.176 4.350 -0.007 0.000 0.259 122 E C -0.516 176.070 176.600 -0.025 0.000 0.947 122 E CA -0.718 55.659 56.400 -0.038 0.000 0.809 122 E CB 2.482 32.157 29.700 -0.042 0.000 1.300 122 E HN 0.678 nan 8.360 nan 0.000 0.419 123 T N -0.396 114.148 114.554 -0.017 0.000 2.631 123 T HA 0.054 4.400 4.350 -0.007 0.000 0.294 123 T C -1.871 172.829 174.700 -0.000 0.000 1.881 123 T CA -0.796 61.299 62.100 -0.008 0.000 0.964 123 T CB 0.820 69.684 68.868 -0.006 0.000 1.962 123 T HN 0.359 nan 8.240 nan 0.000 0.496 124 D N 0.457 120.859 120.400 0.003 0.000 2.400 124 D HA 0.383 5.018 4.640 -0.007 0.000 0.238 124 D C 1.529 177.839 176.300 0.016 0.000 1.157 124 D CA 1.198 55.204 54.000 0.009 0.000 0.889 124 D CB 0.851 41.656 40.800 0.008 0.000 1.199 124 D HN 0.682 nan 8.370 nan 0.000 0.436 125 G N 1.301 110.114 108.800 0.022 0.000 2.422 125 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.218 125 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.218 125 G C 0.989 175.904 174.900 0.023 0.000 1.146 125 G CA 0.669 45.787 45.100 0.029 0.000 0.769 125 G HN 0.437 nan 8.290 nan 0.000 0.547 126 D N 0.685 121.095 120.400 0.017 0.000 2.117 126 D HA -0.040 4.595 4.640 -0.007 0.000 0.197 126 D C 2.403 178.711 176.300 0.013 0.000 0.987 126 D CA 1.098 55.106 54.000 0.014 0.000 0.829 126 D CB -0.198 40.608 40.800 0.010 0.000 0.961 126 D HN 0.459 nan 8.370 nan 0.000 0.460 127 E N 0.222 120.429 120.200 0.011 0.000 2.046 127 E HA -0.046 4.299 4.350 -0.007 0.000 0.190 127 E C 2.356 178.963 176.600 0.012 0.000 0.982 127 E CA 0.295 56.700 56.400 0.009 0.000 0.800 127 E CB -0.073 29.631 29.700 0.006 0.000 0.756 127 E HN 0.273 nan 8.360 nan 0.000 0.449 128 I N 0.991 121.571 120.570 0.016 0.000 2.185 128 I HA -0.304 3.862 4.170 -0.007 0.000 0.246 128 I C 2.354 178.486 176.117 0.025 0.000 1.088 128 I CA 0.840 62.154 61.300 0.023 0.000 1.347 128 I CB -0.164 37.855 38.000 0.032 0.000 1.041 128 I HN 0.139 nan 8.210 nan 0.000 0.415 129 L N -0.324 120.913 121.223 0.023 0.000 2.027 129 L HA -0.166 4.169 4.340 -0.007 0.000 0.206 129 L C 2.438 179.318 176.870 0.016 0.000 1.074 129 L CA 1.746 56.599 54.840 0.022 0.000 0.745 129 L CB -0.728 41.343 42.059 0.020 0.000 0.898 129 L HN 0.202 nan 8.230 nan 0.000 0.433 130 M N -1.317 118.291 119.600 0.013 0.000 2.267 130 M HA -0.239 4.237 4.480 -0.007 0.000 0.263 130 M C 2.263 178.569 176.300 0.010 0.000 1.063 130 M CA 1.596 56.902 55.300 0.010 0.000 1.090 130 M CB -0.062 32.543 32.600 0.008 0.000 1.392 130 M HN 0.098 nan 8.290 nan 0.000 0.422 131 R N -1.195 119.312 120.500 0.012 0.000 2.100 131 R HA 0.051 4.387 4.340 -0.007 0.000 0.220 131 R C 2.115 178.423 176.300 0.013 0.000 1.091 131 R CA 0.833 56.939 56.100 0.011 0.000 0.986 131 R CB -0.161 30.146 30.300 0.012 0.000 0.888 131 R HN 0.348 nan 8.270 nan 0.000 0.444 132 R N 0.554 121.065 120.500 0.017 0.000 2.211 132 R HA -0.138 4.197 4.340 -0.007 0.000 0.240 132 R C 1.992 178.299 176.300 0.013 0.000 1.144 132 R CA 1.136 57.247 56.100 0.018 0.000 0.992 132 R CB -0.210 30.103 30.300 0.023 0.000 0.869 132 R HN 0.240 nan 8.270 nan 0.000 0.462 133 L N -0.445 120.785 121.223 0.011 0.000 2.168 133 L HA -0.048 4.287 4.340 -0.007 0.000 0.203 133 L C 2.277 179.151 176.870 0.007 0.000 1.078 133 L CA 0.976 55.821 54.840 0.008 0.000 0.780 133 L CB -0.200 41.864 42.059 0.007 0.000 0.939 133 L HN 0.184 nan 8.230 nan 0.000 0.451 134 S N -1.988 113.716 115.700 0.007 0.000 2.561 134 S HA -0.086 4.379 4.470 -0.007 0.000 0.225 134 S C 0.816 175.420 174.600 0.005 0.000 0.977 134 S CA 0.046 58.249 58.200 0.005 0.000 0.926 134 S CB -0.370 62.833 63.200 0.005 0.000 0.769 134 S HN 0.243 nan 8.310 nan 0.000 0.533 135 D N 2.239 122.643 120.400 0.006 0.000 2.517 135 D HA 0.204 4.840 4.640 -0.007 0.000 0.220 135 D C 0.595 176.898 176.300 0.004 0.000 1.158 135 D CA -0.176 53.827 54.000 0.005 0.000 0.992 135 D CB 0.272 41.076 40.800 0.007 0.000 1.058 135 D HN 0.363 nan 8.370 nan 0.000 0.516 136 E N 0.312 120.514 120.200 0.003 0.000 2.396 136 E HA -0.167 4.178 4.350 -0.007 0.000 0.200 136 E C 1.796 178.397 176.600 0.002 0.000 1.023 136 E CA 0.802 57.203 56.400 0.003 0.000 0.857 136 E CB 0.168 29.869 29.700 0.003 0.000 0.775 136 E HN 0.457 nan 8.360 nan 0.000 0.525 137 S N -0.210 115.491 115.700 0.001 0.000 2.481 137 S HA 0.009 4.474 4.470 -0.007 0.000 0.231 137 S C 0.845 175.442 174.600 -0.005 0.000 0.996 137 S CA 0.113 58.312 58.200 -0.001 0.000 0.942 137 S CB 0.262 63.461 63.200 -0.001 0.000 0.768 137 S HN 0.040 nan 8.310 nan 0.000 0.520 138 R N -0.573 119.925 120.500 -0.003 0.000 2.829 138 R HA 0.481 4.816 4.340 -0.007 0.000 0.267 138 R C -1.683 174.616 176.300 -0.003 0.000 1.051 138 R CA -0.992 55.105 56.100 -0.006 0.000 0.927 138 R CB 1.013 31.307 30.300 -0.010 0.000 1.292 138 R HN 0.051 nan 8.270 nan 0.000 0.445 139 K N 1.368 121.764 120.400 -0.005 0.000 2.265 139 K HA 0.486 4.801 4.320 -0.007 0.000 0.267 139 K C -0.705 175.896 176.600 0.000 0.000 0.994 139 K CA -0.737 55.548 56.287 -0.003 0.000 0.860 139 K CB 1.667 34.164 32.500 -0.006 0.000 1.099 139 K HN 0.108 nan 8.250 nan 0.000 0.448 140 R N 1.222 121.725 120.500 0.004 0.000 2.670 140 R HA 0.168 4.503 4.340 -0.007 0.000 0.289 140 R C 0.030 176.334 176.300 0.006 0.000 0.965 140 R CA -0.577 55.528 56.100 0.009 0.000 0.899 140 R CB 1.013 31.323 30.300 0.017 0.000 1.173 140 R HN 0.558 nan 8.270 nan 0.000 0.456 141 D N 2.323 122.726 120.400 0.006 0.000 2.263 141 D HA -0.107 4.529 4.640 -0.007 0.000 0.208 141 D C 0.546 176.850 176.300 0.006 0.000 0.971 141 D CA 0.717 54.718 54.000 0.001 0.000 0.867 141 D CB -0.111 40.687 40.800 -0.004 0.000 0.929 141 D HN 0.575 nan 8.370 nan 0.000 0.492 142 L N -0.440 120.791 121.223 0.013 0.000 4.146 142 L HA -0.270 4.066 4.340 -0.007 0.000 0.476 142 L C -0.231 176.647 176.870 0.013 0.000 1.127 142 L CA 0.419 55.268 54.840 0.015 0.000 0.669 142 L CB -1.313 40.752 42.059 0.011 0.000 1.517 142 L HN -0.014 nan 8.230 nan 0.000 0.782 143 E N 0.649 120.859 120.200 0.015 0.000 0.000 143 E HA 0.349 4.694 4.350 -0.007 0.000 0.000 143 E C 0.845 177.457 176.600 0.019 0.000 0.000 143 E CA -0.001 56.407 56.400 0.013 0.000 0.000 143 E CB 0.405 30.110 29.700 0.009 0.000 0.000 143 E HN 0.627 nan 8.360 nan 0.000 0.000 144 T N -2.063 112.502 114.554 0.018 0.000 2.868 144 T HA 0.035 4.381 4.350 -0.007 0.000 0.292 144 T C 1.180 175.898 174.700 0.029 0.000 1.028 144 T CA -0.493 61.619 62.100 0.019 0.000 1.059 144 T CB 0.993 69.870 68.868 0.014 0.000 0.991 144 T HN 0.289 nan 8.240 nan 0.000 0.531 145 T N 1.536 116.105 114.554 0.026 0.000 2.778 145 T HA -0.113 4.233 4.350 -0.007 0.000 0.269 145 T C 2.287 177.008 174.700 0.035 0.000 1.050 145 T CA 1.532 63.650 62.100 0.030 0.000 1.137 145 T CB -0.785 68.096 68.868 0.022 0.000 0.860 145 T HN 0.811 nan 8.240 nan 0.000 0.468 146 A N 1.598 124.435 122.820 0.028 0.000 1.930 146 A HA -0.087 4.228 4.320 -0.007 0.000 0.217 146 A C 2.580 180.192 177.584 0.047 0.000 1.175 146 A CA 2.031 54.083 52.037 0.026 0.000 0.627 146 A CB -0.751 18.257 19.000 0.013 0.000 0.815 146 A HN 0.621 nan 8.150 nan 0.000 0.443 147 S N 0.082 115.816 115.700 0.058 0.000 2.387 147 S HA -0.082 4.384 4.470 -0.007 0.000 0.226 147 S C 1.853 176.540 174.600 0.145 0.000 1.026 147 S CA 1.186 59.442 58.200 0.093 0.000 0.972 147 S CB -0.791 62.446 63.200 0.062 0.000 0.814 147 S HN 0.438 nan 8.310 nan 0.000 0.477 148 I N 2.092 122.733 120.570 0.119 0.000 2.194 148 I HA -0.194 3.972 4.170 -0.007 0.000 0.246 148 I C 2.727 178.922 176.117 0.130 0.000 1.093 148 I CA 1.632 63.016 61.300 0.140 0.000 1.355 148 I CB -0.346 37.710 38.000 0.094 0.000 1.046 148 I HN 0.276 nan 8.210 nan 0.000 0.413 149 E N 0.264 120.519 120.200 0.093 0.000 2.158 149 E HA -0.167 4.178 4.350 -0.007 0.000 0.191 149 E C 2.001 178.659 176.600 0.097 0.000 0.982 149 E CA 0.793 57.240 56.400 0.079 0.000 0.823 149 E CB -0.219 29.513 29.700 0.052 0.000 0.766 149 E HN 0.529 nan 8.360 nan 0.000 0.468 150 E N 0.014 120.266 120.200 0.086 0.000 2.072 150 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 150 E C 2.065 178.690 176.600 0.043 0.000 0.985 150 E CA 0.558 56.989 56.400 0.051 0.000 0.801 150 E CB -0.038 29.716 29.700 0.090 0.000 0.750 150 E HN 0.418 nan 8.360 nan 0.000 0.452 151 H N 0.486 119.544 119.070 -0.021 0.000 2.270 151 H HA -0.121 4.431 4.556 -0.008 0.000 0.299 151 H C 2.186 177.448 175.328 -0.109 0.000 1.077 151 H CA 1.435 57.403 56.048 -0.135 0.000 1.294 151 H CB 0.217 30.047 29.762 0.114 0.000 1.371 151 H HN 0.143 nan 8.280 nan 0.000 0.491 152 Q N -0.483 119.293 119.800 -0.039 0.000 2.248 152 Q HA -0.201 4.135 4.340 -0.007 0.000 0.208 152 Q C 2.084 178.060 176.000 -0.039 0.000 0.984 152 Q CA 1.538 57.282 55.803 -0.097 0.000 0.875 152 Q CB -0.125 28.595 28.738 -0.031 0.000 0.910 152 Q HN 0.440 nan 8.270 nan 0.000 0.433 153 F N 0.481 120.350 119.950 -0.135 0.000 2.128 153 F HA -0.172 4.351 4.527 -0.007 0.000 0.295 153 F C 1.964 177.653 175.800 -0.185 0.000 1.100 153 F CA 1.114 59.033 58.000 -0.134 0.000 1.260 153 F CB -0.017 38.926 39.000 -0.096 0.000 1.009 153 F HN 0.004 nan 8.300 nan 0.000 0.476 154 M N 0.347 119.972 119.600 0.040 0.000 2.229 154 M HA -0.165 4.310 4.480 -0.007 0.000 0.264 154 M C 1.633 177.810 176.300 -0.205 0.000 1.063 154 M CA 1.092 56.316 55.300 -0.126 0.000 1.114 154 M CB -1.591 30.772 32.600 -0.395 0.000 1.387 154 M HN 0.178 nan 8.290 nan 0.000 0.420 155 N N 0.715 119.280 118.700 -0.225 0.000 2.205 155 N HA -0.129 4.606 4.740 -0.007 0.000 0.186 155 N C 1.777 177.147 175.510 -0.233 0.000 1.015 155 N CA 1.128 54.046 53.050 -0.221 0.000 0.862 155 N CB -0.309 38.016 38.487 -0.272 0.000 0.986 155 N HN 0.428 nan 8.380 nan 0.000 0.429 156 R N 0.233 120.573 120.500 -0.266 0.000 2.055 156 R HA 0.150 4.486 4.340 -0.007 0.000 0.226 156 R C 2.088 178.197 176.300 -0.319 0.000 1.135 156 R CA 1.147 57.075 56.100 -0.286 0.000 0.959 156 R CB -0.349 29.748 30.300 -0.337 0.000 0.854 156 R HN 0.169 nan 8.270 nan 0.000 0.431 157 A N 0.981 123.588 122.820 -0.356 0.000 2.070 157 A HA -0.056 4.259 4.320 -0.007 0.000 0.220 157 A C 2.158 179.549 177.584 -0.322 0.000 1.159 157 A CA 1.622 53.475 52.037 -0.305 0.000 0.656 157 A CB -0.344 18.508 19.000 -0.246 0.000 0.800 157 A HN 0.416 nan 8.150 nan 0.000 0.453 158 A N -0.270 122.322 122.820 -0.380 0.000 1.871 158 A HA 0.370 4.685 4.320 -0.007 0.000 0.211 158 A C 2.497 179.467 177.584 -1.023 0.000 1.207 158 A CA 1.456 53.121 52.037 -0.620 0.000 0.620 158 A CB -1.190 17.535 19.000 -0.460 0.000 0.860 158 A HN 1.022 nan 8.150 nan 0.000 0.450 159 A N -0.602 121.823 122.820 -0.658 0.000 1.896 159 A HA -0.311 4.005 4.320 -0.007 0.000 0.220 159 A C 2.182 179.583 177.584 -0.306 0.000 1.206 159 A CA 2.736 54.544 52.037 -0.381 0.000 0.647 159 A CB -0.642 18.259 19.000 -0.165 0.000 0.828 159 A HN 0.495 nan 8.150 nan 0.000 0.455 160 M N 0.064 119.498 119.600 -0.277 0.000 2.108 160 M HA -0.100 4.376 4.480 -0.007 0.000 0.261 160 M C 2.256 178.449 176.300 -0.180 0.000 1.066 160 M CA 2.114 57.300 55.300 -0.190 0.000 1.107 160 M CB -0.684 31.811 32.600 -0.175 0.000 1.356 160 M HN 0.366 nan 8.290 nan 0.000 0.406 161 S N -0.811 114.729 115.700 -0.266 0.000 2.419 161 S HA -0.139 4.326 4.470 -0.007 0.000 0.233 161 S C 1.623 176.184 174.600 -0.066 0.000 1.016 161 S CA 0.970 59.062 58.200 -0.180 0.000 0.974 161 S CB -0.532 62.541 63.200 -0.212 0.000 0.786 161 S HN 0.476 nan 8.310 nan 0.000 0.492 162 Y N 1.625 121.882 120.300 -0.073 0.000 2.242 162 Y HA 0.066 4.614 4.550 -0.004 0.000 0.291 162 Y C 2.669 178.536 175.900 -0.054 0.000 1.137 162 Y CA 0.092 58.150 58.100 -0.071 0.000 1.181 162 Y CB -1.419 36.995 38.460 -0.076 0.000 0.989 162 Y HN 0.293 nan 8.280 nan 0.000 0.527 163 G N -0.333 108.519 108.800 0.086 0.000 2.418 163 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.217 163 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.217 163 G C 1.841 176.750 174.900 0.015 0.000 1.158 163 G CA 1.343 46.462 45.100 0.032 0.000 0.771 163 G HN 0.279 nan 8.290 nan 0.000 0.545 164 V N 1.115 121.027 119.914 -0.002 0.000 2.295 164 V HA -0.126 3.990 4.120 -0.007 0.000 0.246 164 V C 2.868 178.968 176.094 0.010 0.000 1.049 164 V CA 1.492 63.789 62.300 -0.004 0.000 1.024 164 V CB -0.515 31.296 31.823 -0.020 0.000 0.648 164 V HN 0.335 nan 8.190 nan 0.000 0.447 165 L N 0.537 121.775 121.223 0.025 0.000 2.275 165 L HA -0.103 4.233 4.340 -0.007 0.000 0.215 165 L C 2.269 179.154 176.870 0.026 0.000 1.119 165 L CA 1.869 56.725 54.840 0.028 0.000 0.790 165 L CB -0.663 41.419 42.059 0.039 0.000 0.919 165 L HN 0.648 nan 8.230 nan 0.000 0.443 166 T N -6.253 108.319 114.554 0.029 0.000 2.969 166 T HA 0.295 4.641 4.350 -0.007 0.000 0.258 166 T C 1.403 176.114 174.700 0.019 0.000 0.962 166 T CA 0.478 62.591 62.100 0.022 0.000 0.903 166 T CB 1.035 69.915 68.868 0.019 0.000 1.177 166 T HN 0.290 nan 8.240 nan 0.000 0.511 167 G N 1.885 110.696 108.800 0.018 0.000 2.179 167 G HA2 -0.062 3.893 3.960 -0.007 0.000 0.260 167 G HA3 -0.062 3.893 3.960 -0.007 0.000 0.260 167 G C 0.409 175.318 174.900 0.014 0.000 0.977 167 G CA -0.013 45.095 45.100 0.013 0.000 0.641 167 G HN 1.373 nan 8.290 nan 0.000 0.533 168 A N 1.035 123.867 122.820 0.021 0.000 2.548 168 A HA 0.541 4.857 4.320 -0.007 0.000 0.247 168 A C 1.161 178.754 177.584 0.015 0.000 1.067 168 A CA 1.353 53.403 52.037 0.021 0.000 0.757 168 A CB -0.042 18.977 19.000 0.031 0.000 0.996 168 A HN 1.899 nan 8.150 nan 0.000 0.504 169 T N 0.431 114.990 114.554 0.009 0.000 2.901 169 T HA 0.441 4.787 4.350 -0.007 0.000 0.301 169 T C -0.110 174.588 174.700 -0.003 0.000 1.012 169 T CA -0.616 61.484 62.100 0.000 0.000 1.135 169 T CB 0.688 69.555 68.868 -0.002 0.000 0.936 169 T HN 0.553 nan 8.240 nan 0.000 0.539 170 V N 3.690 123.596 119.914 -0.014 0.000 2.333 170 V HA 0.450 4.565 4.120 -0.007 0.000 0.274 170 V C 0.278 176.353 176.094 -0.031 0.000 1.028 170 V CA -0.890 61.397 62.300 -0.023 0.000 0.851 170 V CB 0.803 32.603 31.823 -0.038 0.000 1.000 170 V HN 0.916 nan 8.190 nan 0.000 0.456 171 K N 5.444 125.826 120.400 -0.030 0.000 2.183 171 K HA 0.551 4.867 4.320 -0.007 0.000 0.274 171 K C -0.838 175.736 176.600 -0.044 0.000 1.009 171 K CA -0.300 55.966 56.287 -0.035 0.000 0.888 171 K CB 0.921 33.403 32.500 -0.031 0.000 1.078 171 K HN 0.612 nan 8.250 nan 0.000 0.459 172 I N 5.280 125.822 120.570 -0.047 0.000 2.306 172 I HA 0.209 4.375 4.170 -0.007 0.000 0.288 172 I C -0.582 175.509 176.117 -0.044 0.000 1.036 172 I CA -1.077 60.192 61.300 -0.051 0.000 1.221 172 I CB 1.414 39.379 38.000 -0.058 0.000 1.385 172 I HN 0.224 nan 8.210 nan 0.000 0.472 173 V N 7.097 126.984 119.914 -0.045 0.000 2.509 173 V HA 0.313 4.428 4.120 -0.007 0.000 0.284 173 V C 0.291 176.363 176.094 -0.037 0.000 1.047 173 V CA -0.680 61.596 62.300 -0.040 0.000 0.952 173 V CB 1.447 33.244 31.823 -0.043 0.000 0.988 173 V HN 0.496 nan 8.190 nan 0.000 0.469 174 K N 3.501 123.882 120.400 -0.031 0.000 2.159 174 K HA 0.430 4.746 4.320 -0.007 0.000 0.266 174 K C -0.522 176.064 176.600 -0.024 0.000 0.975 174 K CA -0.552 55.719 56.287 -0.027 0.000 0.865 174 K CB 1.320 33.806 32.500 -0.022 0.000 1.087 174 K HN 0.624 nan 8.250 nan 0.000 0.446 175 N N 2.352 121.039 118.700 -0.021 0.000 2.576 175 N HA 0.169 4.905 4.740 -0.007 0.000 0.269 175 N C -1.341 174.161 175.510 -0.013 0.000 1.058 175 N CA -0.317 52.722 53.050 -0.018 0.000 0.860 175 N CB 0.633 39.107 38.487 -0.022 0.000 1.249 175 N HN 0.292 nan 8.380 nan 0.000 0.525 176 K N 1.403 121.796 120.400 -0.011 0.000 2.106 176 K HA 0.429 4.745 4.320 -0.007 0.000 0.246 176 K C -0.318 176.279 176.600 -0.006 0.000 0.987 176 K CA -0.973 55.310 56.287 -0.007 0.000 0.904 176 K CB 0.772 33.268 32.500 -0.007 0.000 1.071 176 K HN 0.431 nan 8.250 nan 0.000 0.453 177 N N 0.994 119.692 118.700 -0.003 0.000 2.468 177 N HA 0.048 4.784 4.740 -0.007 0.000 0.265 177 N C 1.007 176.516 175.510 -0.003 0.000 1.199 177 N CA 1.128 54.177 53.050 -0.002 0.000 0.928 177 N CB 0.947 39.434 38.487 -0.000 0.000 1.059 177 N HN 0.897 nan 8.380 nan 0.000 0.467 178 G N 1.713 110.511 108.800 -0.003 0.000 2.417 178 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.233 178 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.233 178 G C 0.459 175.356 174.900 -0.005 0.000 1.103 178 G CA 0.056 45.154 45.100 -0.003 0.000 0.647 178 G HN 0.509 nan 8.290 nan 0.000 0.512 179 L N 1.980 123.200 121.223 -0.006 0.000 2.862 179 L HA 0.323 4.658 4.340 -0.007 0.000 0.240 179 L C 2.049 178.914 176.870 -0.009 0.000 1.283 179 L CA -0.406 54.430 54.840 -0.007 0.000 1.117 179 L CB 0.399 42.454 42.059 -0.007 0.000 1.444 179 L HN 0.172 nan 8.230 nan 0.000 0.456 180 V N -0.186 119.723 119.914 -0.009 0.000 2.649 180 V HA -0.188 3.927 4.120 -0.007 0.000 0.248 180 V C 1.717 177.803 176.094 -0.013 0.000 1.054 180 V CA 1.673 63.967 62.300 -0.012 0.000 1.073 180 V CB -0.227 31.590 31.823 -0.010 0.000 0.699 180 V HN 0.569 nan 8.190 nan 0.000 0.463 181 D N 1.137 121.530 120.400 -0.010 0.000 2.158 181 D HA -0.220 4.416 4.640 -0.007 0.000 0.197 181 D C 1.726 178.019 176.300 -0.012 0.000 0.995 181 D CA 1.556 55.550 54.000 -0.010 0.000 0.846 181 D CB -0.381 40.415 40.800 -0.007 0.000 0.941 181 D HN 0.448 nan 8.370 nan 0.000 0.456 182 N N 0.377 119.070 118.700 -0.012 0.000 2.309 182 N HA -0.030 4.706 4.740 -0.007 0.000 0.182 182 N C 1.538 177.037 175.510 -0.017 0.000 1.018 182 N CA 1.137 54.179 53.050 -0.013 0.000 0.876 182 N CB -0.309 38.171 38.487 -0.012 0.000 0.972 182 N HN 0.256 nan 8.380 nan 0.000 0.434 183 A N 0.504 123.312 122.820 -0.019 0.000 1.930 183 A HA 0.114 4.430 4.320 -0.007 0.000 0.215 183 A C 0.998 178.565 177.584 -0.029 0.000 1.176 183 A CA 0.284 52.306 52.037 -0.025 0.000 0.632 183 A CB -0.269 18.715 19.000 -0.027 0.000 0.819 183 A HN 0.047 nan 8.150 nan 0.000 0.445 184 V N 0.402 120.300 119.914 -0.026 0.000 2.881 184 V HA 0.212 4.327 4.120 -0.007 0.000 0.303 184 V C 1.243 177.325 176.094 -0.021 0.000 1.070 184 V CA 0.316 62.600 62.300 -0.026 0.000 1.074 184 V CB 1.062 32.872 31.823 -0.021 0.000 1.012 184 V HN 0.699 nan 8.190 nan 0.000 0.482 185 E N 0.672 120.861 120.200 -0.019 0.000 4.756 185 E HA -0.242 4.103 4.350 -0.007 0.000 0.242 185 E C 1.478 178.069 176.600 -0.016 0.000 0.834 185 E CA 1.911 58.303 56.400 -0.013 0.000 2.024 185 E CB -0.756 28.938 29.700 -0.010 0.000 1.768 185 E HN 0.918 nan 8.360 nan 0.000 0.481 186 E N 0.272 120.460 120.200 -0.021 0.000 2.364 186 E HA 0.102 4.447 4.350 -0.007 0.000 0.196 186 E C 2.194 178.776 176.600 -0.031 0.000 0.990 186 E CA 0.285 56.672 56.400 -0.022 0.000 0.886 186 E CB 0.208 29.895 29.700 -0.023 0.000 0.866 186 E HN 0.243 nan 8.360 nan 0.000 0.493 187 L N 0.426 121.626 121.223 -0.039 0.000 2.418 187 L HA 0.065 4.400 4.340 -0.007 0.000 0.218 187 L C 2.137 178.971 176.870 -0.061 0.000 1.125 187 L CA 0.367 55.173 54.840 -0.057 0.000 0.835 187 L CB 0.112 42.130 42.059 -0.069 0.000 0.953 187 L HN 0.146 nan 8.230 nan 0.000 0.454 188 M N -1.420 118.158 119.600 -0.038 0.000 2.191 188 M HA -0.122 4.354 4.480 -0.007 0.000 0.262 188 M C 2.464 178.761 176.300 -0.005 0.000 1.083 188 M CA 1.590 56.877 55.300 -0.021 0.000 1.154 188 M CB -0.040 32.554 32.600 -0.009 0.000 1.344 188 M HN 0.405 nan 8.290 nan 0.000 0.431 189 S N -0.616 115.081 115.700 -0.006 0.000 2.419 189 S HA -0.116 4.349 4.470 -0.007 0.000 0.235 189 S C 1.702 176.303 174.600 0.002 0.000 1.019 189 S CA 1.255 59.456 58.200 0.001 0.000 0.982 189 S CB -0.908 62.290 63.200 -0.002 0.000 0.789 189 S HN 0.362 nan 8.310 nan 0.000 0.490 190 V N 0.627 120.535 119.914 -0.011 0.000 3.052 190 V HA 0.224 4.339 4.120 -0.007 0.000 0.254 190 V C 2.003 178.096 176.094 -0.001 0.000 1.100 190 V CA 0.784 63.078 62.300 -0.010 0.000 1.112 190 V CB -0.273 31.535 31.823 -0.025 0.000 0.738 190 V HN 0.528 nan 8.190 nan 0.000 0.469 191 L N -0.782 120.434 121.223 -0.012 0.000 2.127 191 L HA 0.096 4.431 4.340 -0.007 0.000 0.203 191 L C 1.739 178.703 176.870 0.157 0.000 1.080 191 L CA 0.443 55.287 54.840 0.008 0.000 0.768 191 L CB -0.329 41.657 42.059 -0.122 0.000 0.924 191 L HN 0.234 nan 8.230 nan 0.000 0.444 192 R N 0.000 120.562 120.500 0.103 0.000 2.786 192 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 192 R CA 0.000 56.165 56.100 0.108 0.000 0.921 192 R CB 0.000 30.334 30.300 0.057 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535