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 3gmd_1_D DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.651 176.600 0.085 0.000 1.382 26 E CA 0.000 56.440 56.400 0.067 0.000 0.976 26 E CB 0.000 29.723 29.700 0.038 0.000 0.812 27 F N 4.625 124.571 119.950 -0.007 0.000 2.459 27 F HA 0.553 5.080 4.527 0.000 0.000 0.346 27 F C 0.092 175.887 175.800 -0.008 0.000 1.128 27 F CA 0.177 58.171 58.000 -0.010 0.000 1.268 27 F CB 0.497 39.486 39.000 -0.017 0.000 1.161 27 F HN 0.495 nan 8.300 nan 0.000 0.583 28 R N 5.789 125.569 120.500 -1.200 0.000 2.604 28 R HA 0.387 4.727 4.340 0.000 0.000 0.281 28 R C -2.821 172.698 176.300 -1.301 0.000 1.020 28 R CA -1.897 53.630 56.100 -0.956 0.000 0.899 28 R CB 1.426 31.477 30.300 -0.413 0.000 1.205 28 R HN 0.295 nan 8.270 nan 0.000 0.450 29 P HA -0.122 nan 4.420 nan 0.000 0.225 29 P C 0.159 177.360 177.300 -0.165 0.000 1.148 29 P CA 0.979 63.931 63.100 -0.248 0.000 0.779 29 P CB 0.334 32.041 31.700 0.012 0.000 0.780 30 E N -0.575 119.499 120.200 -0.210 0.000 2.333 30 E HA -0.069 4.281 4.350 0.000 0.000 0.198 30 E C 1.923 178.459 176.600 -0.106 0.000 1.007 30 E CA 0.954 57.280 56.400 -0.123 0.000 0.845 30 E CB -0.896 28.735 29.700 -0.116 0.000 0.766 30 E HN 0.348 nan 8.360 nan 0.000 0.507 31 M N -0.719 118.782 119.600 -0.165 0.000 2.562 31 M HA 0.010 4.490 4.480 0.000 0.000 0.257 31 M C 1.190 177.506 176.300 0.027 0.000 1.099 31 M CA 0.910 56.167 55.300 -0.071 0.000 1.099 31 M CB 0.271 32.822 32.600 -0.081 0.000 1.427 31 M HN 0.093 nan 8.290 nan 0.000 0.489 32 L N -1.299 119.951 121.223 0.046 0.000 2.817 32 L HA 0.178 4.518 4.340 0.000 0.000 0.248 32 L C 0.865 177.764 176.870 0.048 0.000 1.133 32 L CA -0.163 54.728 54.840 0.084 0.000 0.935 32 L CB 0.367 42.515 42.059 0.147 0.000 1.266 32 L HN 0.176 nan 8.230 nan 0.000 0.535 33 Q N 0.764 120.575 119.800 0.018 0.000 2.239 33 Q HA 0.153 4.493 4.340 0.000 0.000 0.286 33 Q C 1.229 177.234 176.000 0.009 0.000 1.102 33 Q CA 1.065 56.866 55.803 -0.002 0.000 0.936 33 Q CB 0.374 29.103 28.738 -0.016 0.000 1.127 33 Q HN 0.366 nan 8.270 nan 0.000 0.380 34 G N 3.217 112.009 108.800 -0.013 0.000 2.168 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 34 G C -0.157 174.859 174.900 0.193 0.000 0.977 34 G CA 0.158 45.294 45.100 0.060 0.000 0.659 34 G HN 0.508 nan 8.290 nan 0.000 0.533 35 K N 0.365 120.840 120.400 0.125 0.000 2.202 35 K HA 0.377 4.697 4.320 0.000 0.000 0.264 35 K C 0.449 177.146 176.600 0.161 0.000 1.010 35 K CA -0.198 56.161 56.287 0.121 0.000 0.940 35 K CB 0.821 33.368 32.500 0.079 0.000 0.983 35 K HN 0.277 nan 8.250 nan 0.000 0.475 36 K N 1.490 121.953 120.400 0.105 0.000 2.264 36 K HA 0.291 4.611 4.320 0.000 0.000 0.277 36 K C -0.694 175.941 176.600 0.060 0.000 1.067 36 K CA -0.455 55.883 56.287 0.085 0.000 0.900 36 K CB 1.059 33.564 32.500 0.009 0.000 1.124 36 K HN 0.184 nan 8.250 nan 0.000 0.469 37 V N 4.932 124.894 119.914 0.079 0.000 2.540 37 V HA 0.433 4.553 4.120 0.000 0.000 0.302 37 V C -0.117 176.013 176.094 0.062 0.000 1.035 37 V CA -0.926 61.409 62.300 0.059 0.000 0.873 37 V CB 1.714 33.575 31.823 0.065 0.000 0.992 37 V HN 0.644 nan 8.190 nan 0.000 0.428 38 I N 4.223 124.822 120.570 0.047 0.000 2.359 38 I HA 0.506 4.676 4.170 0.000 0.000 0.294 38 I C -0.732 175.447 176.117 0.103 0.000 0.987 38 I CA -0.664 60.691 61.300 0.091 0.000 1.225 38 I CB 1.917 39.954 38.000 0.061 0.000 1.366 38 I HN 0.324 nan 8.210 nan 0.000 0.466 39 V N 4.434 124.428 119.914 0.135 0.000 2.444 39 V HA 0.380 4.500 4.120 0.000 0.000 0.294 39 V C 0.223 176.374 176.094 0.095 0.000 1.022 39 V CA -0.661 61.691 62.300 0.086 0.000 0.850 39 V CB 1.671 33.523 31.823 0.049 0.000 0.992 39 V HN 0.834 nan 8.190 nan 0.000 0.426 40 T N 0.476 115.072 114.554 0.070 0.000 2.928 40 T HA 0.629 4.979 4.350 0.000 0.000 0.284 40 T C 0.878 175.626 174.700 0.080 0.000 1.008 40 T CA 0.283 62.409 62.100 0.045 0.000 1.057 40 T CB 1.477 70.407 68.868 0.104 0.000 1.018 40 T HN 2.095 nan 8.240 nan 0.000 0.493 41 G N 0.829 109.662 108.800 0.055 0.000 2.225 41 G HA2 -0.010 3.950 3.960 0.000 0.000 0.264 41 G HA3 -0.010 3.950 3.960 0.000 0.000 0.264 41 G C 0.591 175.502 174.900 0.017 0.000 1.060 41 G CA -0.072 45.075 45.100 0.077 0.000 0.833 41 G HN 1.555 nan 8.290 nan 0.000 0.498 42 A N -0.162 122.651 122.820 -0.011 0.000 2.337 42 A HA 0.597 4.917 4.320 0.000 0.000 0.227 42 A C 2.151 179.688 177.584 -0.080 0.000 1.259 42 A CA 1.526 53.535 52.037 -0.047 0.000 0.870 42 A CB -0.220 18.764 19.000 -0.025 0.000 0.927 42 A HN 1.590 nan 8.150 nan 0.000 0.497 43 S N -0.004 115.661 115.700 -0.058 0.000 2.486 43 S HA 0.146 4.616 4.470 0.000 0.000 0.220 43 S C 0.740 175.300 174.600 -0.067 0.000 1.011 43 S CA 0.449 58.610 58.200 -0.065 0.000 0.921 43 S CB -0.136 63.033 63.200 -0.051 0.000 0.785 43 S HN 0.685 nan 8.310 nan 0.000 0.517 44 K N -1.131 119.235 120.400 -0.057 0.000 2.507 44 K HA 0.664 4.984 4.320 0.000 0.000 0.284 44 K C 0.524 177.098 176.600 -0.044 0.000 1.038 44 K CA -0.737 55.522 56.287 -0.047 0.000 0.903 44 K CB 0.360 32.847 32.500 -0.021 0.000 1.531 44 K HN 0.361 nan 8.250 nan 0.000 0.430 45 G N 0.711 109.494 108.800 -0.027 0.000 2.552 45 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 45 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 45 G C 0.691 175.576 174.900 -0.025 0.000 1.234 45 G CA 0.242 45.334 45.100 -0.013 0.000 0.944 45 G HN 0.637 nan 8.290 nan 0.000 0.568 46 I N 1.843 122.407 120.570 -0.011 0.000 2.315 46 I HA -0.008 4.162 4.170 0.000 0.000 0.248 46 I C 3.054 179.151 176.117 -0.035 0.000 1.117 46 I CA 1.806 63.096 61.300 -0.016 0.000 1.404 46 I CB -0.721 37.274 38.000 -0.009 0.000 1.071 46 I HN 0.670 nan 8.210 nan 0.000 0.419 47 G N 0.944 109.724 108.800 -0.033 0.000 2.459 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 47 G C 1.747 176.579 174.900 -0.113 0.000 1.183 47 G CA 0.934 46.008 45.100 -0.044 0.000 0.776 47 G HN 0.319 nan 8.290 nan 0.000 0.552 48 R N 0.250 120.650 120.500 -0.167 0.000 2.127 48 R HA -0.075 4.265 4.340 0.000 0.000 0.238 48 R C 2.252 178.225 176.300 -0.544 0.000 1.134 48 R CA 1.549 57.432 56.100 -0.362 0.000 0.975 48 R CB -0.131 29.979 30.300 -0.317 0.000 0.865 48 R HN 0.234 nan 8.270 nan 0.000 0.447 49 E N 0.456 120.503 120.200 -0.254 0.000 2.107 49 E HA -0.156 4.195 4.350 0.000 0.000 0.191 49 E C 2.005 178.588 176.600 -0.028 0.000 0.982 49 E CA 1.273 57.596 56.400 -0.129 0.000 0.809 49 E CB -0.154 29.551 29.700 0.009 0.000 0.756 49 E HN 0.498 nan 8.360 nan 0.000 0.459 50 M N 0.229 119.829 119.600 0.000 0.000 2.132 50 M HA -0.093 4.388 4.480 0.000 0.000 0.263 50 M C 2.409 178.732 176.300 0.038 0.000 1.065 50 M CA 1.367 56.709 55.300 0.070 0.000 1.122 50 M CB -0.368 32.239 32.600 0.012 0.000 1.365 50 M HN 0.037 nan 8.290 nan 0.000 0.411 51 A N 0.117 122.892 122.820 -0.075 0.000 1.908 51 A HA -0.201 4.119 4.320 0.000 0.000 0.218 51 A C 1.851 179.465 177.584 0.050 0.000 1.181 51 A CA 1.647 53.651 52.037 -0.056 0.000 0.627 51 A CB -1.020 17.882 19.000 -0.164 0.000 0.818 51 A HN 0.423 nan 8.150 nan 0.000 0.445 52 Y N -0.044 120.234 120.300 -0.037 0.000 2.114 52 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 52 Y C 2.694 178.550 175.900 -0.074 0.000 1.143 52 Y CA 1.062 59.106 58.100 -0.093 0.000 1.135 52 Y CB -1.301 37.044 38.460 -0.191 0.000 0.980 52 Y HN 0.467 nan 8.280 nan 0.000 0.499 53 H N -0.266 118.903 119.070 0.165 0.000 2.319 53 H HA -0.153 4.403 4.556 0.000 0.000 0.297 53 H C 2.442 177.817 175.328 0.078 0.000 1.097 53 H CA 1.819 57.920 56.048 0.089 0.000 1.285 53 H CB -0.696 29.089 29.762 0.038 0.000 1.368 53 H HN 0.300 nan 8.280 nan 0.000 0.495 54 L N 0.124 121.465 121.223 0.198 0.000 2.131 54 L HA -0.146 4.195 4.340 0.000 0.000 0.210 54 L C 2.570 179.499 176.870 0.099 0.000 1.092 54 L CA 0.980 55.898 54.840 0.129 0.000 0.759 54 L CB -0.255 41.862 42.059 0.096 0.000 0.903 54 L HN 0.116 nan 8.230 nan 0.000 0.435 55 S N -0.709 115.052 115.700 0.101 0.000 2.414 55 S HA -0.085 4.385 4.470 0.000 0.000 0.227 55 S C 1.842 176.473 174.600 0.051 0.000 1.022 55 S CA 0.738 58.978 58.200 0.067 0.000 0.958 55 S CB -0.021 63.231 63.200 0.087 0.000 0.797 55 S HN 0.325 nan 8.310 nan 0.000 0.493 56 K N 0.705 121.149 120.400 0.074 0.000 2.362 56 K HA 0.122 4.442 4.320 0.000 0.000 0.200 56 K C 1.180 177.820 176.600 0.066 0.000 1.046 56 K CA 0.783 57.105 56.287 0.059 0.000 0.952 56 K CB -0.127 32.420 32.500 0.079 0.000 0.753 56 K HN 0.392 nan 8.250 nan 0.000 0.466 57 M N -0.522 119.127 119.600 0.081 0.000 2.383 57 M HA 0.122 4.602 4.480 0.000 0.000 0.247 57 M C 0.459 176.775 176.300 0.026 0.000 1.117 57 M CA 0.069 55.411 55.300 0.071 0.000 0.995 57 M CB 1.070 33.744 32.600 0.122 0.000 1.480 57 M HN 0.232 nan 8.290 nan 0.000 0.485 58 G N 1.707 110.507 108.800 0.001 0.000 2.246 58 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 58 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 58 G C 0.025 174.871 174.900 -0.091 0.000 1.055 58 G CA 0.194 45.264 45.100 -0.050 0.000 0.851 58 G HN 0.661 nan 8.290 nan 0.000 0.500 59 A N 0.106 122.894 122.820 -0.054 0.000 2.271 59 A HA 0.727 5.047 4.320 0.000 0.000 0.288 59 A C 0.438 177.947 177.584 -0.125 0.000 1.094 59 A CA -0.608 51.399 52.037 -0.050 0.000 0.828 59 A CB 0.482 19.505 19.000 0.040 0.000 1.091 59 A HN 0.487 nan 8.150 nan 0.000 0.493 60 H N 0.278 119.368 119.070 0.033 0.000 2.646 60 H HA 0.398 4.954 4.556 0.000 0.000 0.325 60 H C -0.099 175.255 175.328 0.044 0.000 1.075 60 H CA 0.233 56.301 56.048 0.033 0.000 1.421 60 H CB 0.978 30.759 29.762 0.033 0.000 1.461 60 H HN 0.550 nan 8.280 nan 0.000 0.525 61 V N 0.910 120.920 119.914 0.159 0.000 2.735 61 V HA 0.550 4.671 4.120 0.000 0.000 0.310 61 V C -0.301 175.888 176.094 0.158 0.000 1.061 61 V CA -0.899 61.481 62.300 0.133 0.000 0.913 61 V CB 1.960 33.844 31.823 0.103 0.000 1.005 61 V HN 0.389 nan 8.190 nan 0.000 0.428 62 V N 5.562 125.571 119.914 0.158 0.000 2.376 62 V HA 0.504 4.624 4.120 0.000 0.000 0.287 62 V C -0.095 176.165 176.094 0.277 0.000 1.015 62 V CA -0.323 62.103 62.300 0.210 0.000 0.834 62 V CB 1.166 33.062 31.823 0.120 0.000 1.001 62 V HN 0.833 nan 8.190 nan 0.000 0.428 63 L N 3.647 125.036 121.223 0.276 0.000 2.344 63 L HA 0.857 5.197 4.340 0.000 0.000 0.272 63 L C 0.183 177.179 176.870 0.209 0.000 1.035 63 L CA -0.216 54.754 54.840 0.217 0.000 0.807 63 L CB 1.992 44.137 42.059 0.144 0.000 1.237 63 L HN 0.636 nan 8.230 nan 0.000 0.442 64 T N 0.332 114.918 114.554 0.053 0.000 2.821 64 T HA 0.858 5.208 4.350 0.000 0.000 0.306 64 T C -1.474 173.165 174.700 -0.101 0.000 1.313 64 T CA 0.173 62.224 62.100 -0.083 0.000 1.012 64 T CB 1.978 70.516 68.868 -0.551 0.000 1.298 64 T HN 0.995 nan 8.240 nan 0.000 0.502 65 A N 1.935 124.690 122.820 -0.108 0.000 2.343 65 A HA 0.565 4.885 4.320 0.000 0.000 0.296 65 A C 0.254 177.760 177.584 -0.129 0.000 1.020 65 A CA -0.423 51.549 52.037 -0.108 0.000 0.579 65 A CB 0.192 19.158 19.000 -0.057 0.000 1.441 65 A HN 0.765 nan 8.150 nan 0.000 0.552 66 R N 0.195 120.624 120.500 -0.118 0.000 2.100 66 R HA 0.106 4.446 4.340 0.000 0.000 0.220 66 R C 1.062 177.310 176.300 -0.086 0.000 1.091 66 R CA 1.225 57.247 56.100 -0.130 0.000 0.986 66 R CB -0.067 30.167 30.300 -0.111 0.000 0.888 66 R HN 0.635 nan 8.270 nan 0.000 0.444 67 S N 0.962 116.623 115.700 -0.064 0.000 2.488 67 S HA 0.009 4.480 4.470 0.000 0.000 0.278 67 S C 0.748 175.310 174.600 -0.064 0.000 1.259 67 S CA -0.336 57.831 58.200 -0.056 0.000 1.061 67 S CB 0.842 64.011 63.200 -0.052 0.000 0.910 67 S HN 0.194 nan 8.310 nan 0.000 0.491 68 E N 3.263 123.432 120.200 -0.051 0.000 2.076 68 E HA -0.110 4.240 4.350 0.000 0.000 0.190 68 E C 1.776 178.274 176.600 -0.169 0.000 0.979 68 E CA 0.678 57.039 56.400 -0.065 0.000 0.807 68 E CB -0.039 29.676 29.700 0.025 0.000 0.761 68 E HN 0.843 nan 8.360 nan 0.000 0.454 69 E N 0.554 120.690 120.200 -0.107 0.000 2.051 69 E HA -0.170 4.180 4.350 0.000 0.000 0.192 69 E C 2.185 178.704 176.600 -0.135 0.000 0.991 69 E CA 1.219 57.553 56.400 -0.110 0.000 0.799 69 E CB -0.172 29.491 29.700 -0.062 0.000 0.748 69 E HN 0.266 nan 8.360 nan 0.000 0.449 70 G N 1.378 110.112 108.800 -0.109 0.000 2.446 70 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 70 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 70 G C 1.650 176.470 174.900 -0.134 0.000 1.168 70 G CA 0.794 45.837 45.100 -0.096 0.000 0.771 70 G HN 0.207 nan 8.290 nan 0.000 0.551 71 L N -0.312 120.795 121.223 -0.192 0.000 2.093 71 L HA -0.097 4.243 4.340 0.000 0.000 0.208 71 L C 3.114 179.738 176.870 -0.410 0.000 1.085 71 L CA 1.075 55.770 54.840 -0.241 0.000 0.755 71 L CB -0.406 41.532 42.059 -0.203 0.000 0.904 71 L HN 0.263 nan 8.230 nan 0.000 0.435 72 Q N -0.013 119.437 119.800 -0.583 0.000 2.096 72 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 72 Q C 2.226 178.114 176.000 -0.188 0.000 0.982 72 Q CA 1.631 57.135 55.803 -0.498 0.000 0.850 72 Q CB 0.038 28.561 28.738 -0.358 0.000 0.901 72 Q HN 0.449 nan 8.270 nan 0.000 0.422 73 K N -0.350 119.972 120.400 -0.131 0.000 2.025 73 K HA -0.100 4.220 4.320 0.000 0.000 0.207 73 K C 2.099 178.704 176.600 0.009 0.000 1.049 73 K CA 1.386 57.647 56.287 -0.044 0.000 0.933 73 K CB -0.138 32.345 32.500 -0.029 0.000 0.714 73 K HN 0.015 nan 8.250 nan 0.000 0.438 74 V N 1.389 121.303 119.914 -0.000 0.000 2.295 74 V HA -0.238 3.882 4.120 0.000 0.000 0.246 74 V C 2.340 178.490 176.094 0.095 0.000 1.049 74 V CA 1.531 63.868 62.300 0.061 0.000 1.024 74 V CB -0.414 31.380 31.823 -0.049 0.000 0.648 74 V HN 0.093 nan 8.190 nan 0.000 0.447 75 V N -0.203 119.740 119.914 0.048 0.000 2.255 75 V HA -0.304 3.816 4.120 0.000 0.000 0.247 75 V C 2.700 178.838 176.094 0.073 0.000 1.051 75 V CA 2.542 64.892 62.300 0.085 0.000 1.018 75 V CB -0.861 31.049 31.823 0.144 0.000 0.641 75 V HN 0.640 nan 8.190 nan 0.000 0.445 76 S N -0.579 115.151 115.700 0.050 0.000 2.383 76 S HA -0.281 4.189 4.470 0.000 0.000 0.229 76 S C 2.136 176.756 174.600 0.034 0.000 1.030 76 S CA 2.100 60.322 58.200 0.036 0.000 1.002 76 S CB -0.268 62.944 63.200 0.019 0.000 0.829 76 S HN 0.519 nan 8.310 nan 0.000 0.467 77 R N 0.555 121.090 120.500 0.058 0.000 2.062 77 R HA 0.121 4.461 4.340 0.000 0.000 0.229 77 R C 2.439 178.766 176.300 0.045 0.000 1.128 77 R CA 1.883 58.003 56.100 0.034 0.000 0.960 77 R CB -1.433 28.900 30.300 0.056 0.000 0.855 77 R HN 0.517 nan 8.270 nan 0.000 0.432 78 C N 0.351 119.733 119.300 0.137 0.000 2.403 78 C HA -0.080 4.380 4.460 0.000 0.000 0.277 78 C C 2.538 177.555 174.990 0.046 0.000 1.248 78 C CA 0.794 59.888 59.018 0.126 0.000 1.762 78 C CB -1.123 26.696 27.740 0.131 0.000 2.014 78 C HN 0.492 nan 8.230 nan 0.000 0.486 79 L N 0.228 121.468 121.223 0.028 0.000 2.093 79 L HA -0.138 4.203 4.340 0.000 0.000 0.208 79 L C 2.569 179.434 176.870 -0.008 0.000 1.085 79 L CA 1.509 56.350 54.840 0.002 0.000 0.755 79 L CB -0.611 41.448 42.059 0.000 0.000 0.904 79 L HN 0.466 nan 8.230 nan 0.000 0.435 80 E N -0.084 120.108 120.200 -0.012 0.000 2.216 80 E HA -0.127 4.223 4.350 0.000 0.000 0.192 80 E C 2.142 178.720 176.600 -0.037 0.000 0.988 80 E CA 0.671 57.055 56.400 -0.027 0.000 0.834 80 E CB 0.072 29.751 29.700 -0.036 0.000 0.772 80 E HN 0.466 nan 8.360 nan 0.000 0.479 81 L N -0.606 120.593 121.223 -0.039 0.000 2.492 81 L HA 0.105 4.445 4.340 0.000 0.000 0.223 81 L C 1.346 178.204 176.870 -0.020 0.000 1.132 81 L CA 0.594 55.408 54.840 -0.043 0.000 0.850 81 L CB 0.255 42.280 42.059 -0.056 0.000 0.966 81 L HN 0.330 nan 8.230 nan 0.000 0.454 82 G N -0.751 108.040 108.800 -0.016 0.000 2.164 82 G HA2 -0.144 3.816 3.960 0.000 0.000 0.154 82 G HA3 -0.144 3.816 3.960 0.000 0.000 0.154 82 G C 0.353 175.233 174.900 -0.032 0.000 1.014 82 G CA -0.290 44.797 45.100 -0.022 0.000 0.683 82 G HN 0.380 nan 8.290 nan 0.000 0.500 83 A N 0.453 123.259 122.820 -0.023 0.000 2.565 83 A HA 0.629 4.949 4.320 0.000 0.000 0.237 83 A C 1.876 179.401 177.584 -0.099 0.000 1.053 83 A CA 1.202 53.212 52.037 -0.046 0.000 0.755 83 A CB 0.301 19.294 19.000 -0.010 0.000 0.980 83 A HN 1.849 nan 8.150 nan 0.000 0.506 84 A N 2.025 124.718 122.820 -0.213 0.000 2.076 84 A HA 0.314 4.634 4.320 0.000 0.000 0.220 84 A C 1.105 178.595 177.584 -0.157 0.000 1.160 84 A CA 1.737 53.582 52.037 -0.320 0.000 0.653 84 A CB -0.664 17.813 19.000 -0.872 0.000 0.801 84 A HN 2.431 nan 8.150 nan 0.000 0.455 85 S N -3.995 111.661 115.700 -0.074 0.000 2.680 85 S HA 0.579 5.049 4.470 0.000 0.000 0.284 85 S C -0.977 173.599 174.600 -0.039 0.000 1.055 85 S CA -0.187 58.009 58.200 -0.007 0.000 0.849 85 S CB 0.457 63.746 63.200 0.148 0.000 1.068 85 S HN 1.748 nan 8.310 nan 0.000 0.453 86 A N 1.664 124.380 122.820 -0.173 0.000 2.408 86 A HA 0.858 5.178 4.320 0.000 0.000 0.295 86 A C -1.200 176.251 177.584 -0.222 0.000 1.040 86 A CA -0.575 51.405 52.037 -0.095 0.000 0.707 86 A CB 0.917 19.916 19.000 -0.002 0.000 1.235 86 A HN 0.964 nan 8.150 nan 0.000 0.418 87 H N 0.090 119.239 119.070 0.131 0.000 2.768 87 H HA 0.610 5.166 4.556 0.000 0.000 0.371 87 H C -1.147 174.296 175.328 0.193 0.000 1.151 87 H CA -0.430 55.687 56.048 0.115 0.000 1.165 87 H CB 2.009 31.791 29.762 0.033 0.000 1.722 87 H HN 0.791 nan 8.280 nan 0.000 0.543 88 Y N 0.119 120.559 120.300 0.233 0.000 2.549 88 Y HA 0.775 5.325 4.550 0.000 0.000 0.339 88 Y C -1.331 174.687 175.900 0.196 0.000 1.053 88 Y CA -1.464 56.747 58.100 0.185 0.000 1.105 88 Y CB 1.131 39.659 38.460 0.114 0.000 1.258 88 Y HN 0.423 nan 8.280 nan 0.000 0.478 89 I N 2.700 123.430 120.570 0.267 0.000 2.548 89 I HA 0.614 4.784 4.170 0.000 0.000 0.287 89 I C -0.735 175.554 176.117 0.287 0.000 1.103 89 I CA -1.242 60.196 61.300 0.230 0.000 1.049 89 I CB 1.977 40.201 38.000 0.373 0.000 1.232 89 I HN 0.943 nan 8.210 nan 0.000 0.429 90 A N 4.502 127.458 122.820 0.227 0.000 2.309 90 A HA 0.957 5.277 4.320 0.000 0.000 0.298 90 A C 0.230 177.674 177.584 -0.235 0.000 1.165 90 A CA 0.017 52.091 52.037 0.061 0.000 0.821 90 A CB 0.890 19.940 19.000 0.083 0.000 1.102 90 A HN 0.985 nan 8.150 nan 0.000 0.500 91 G N -0.640 107.815 108.800 -0.575 0.000 2.322 91 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 91 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 91 G C -0.842 173.518 174.900 -0.899 0.000 1.369 91 G CA 0.166 44.547 45.100 -1.199 0.000 0.821 91 G HN 1.062 nan 8.290 nan 0.000 0.536 92 T N 0.633 114.745 114.554 -0.735 0.000 2.771 92 T HA 0.441 4.791 4.350 0.000 0.000 0.281 92 T C 1.337 175.941 174.700 -0.160 0.000 0.982 92 T CA -0.596 61.306 62.100 -0.329 0.000 0.978 92 T CB 0.731 69.492 68.868 -0.179 0.000 0.930 92 T HN 0.338 nan 8.240 nan 0.000 0.447 93 M N 3.237 122.786 119.600 -0.084 0.000 2.722 93 M HA 0.101 4.581 4.480 0.000 0.000 0.238 93 M C 1.594 177.964 176.300 0.117 0.000 1.098 93 M CA 0.650 55.969 55.300 0.032 0.000 1.062 93 M CB -1.007 31.500 32.600 -0.155 0.000 1.573 93 M HN 0.758 nan 8.290 nan 0.000 0.531 94 E N 0.301 120.545 120.200 0.075 0.000 2.502 94 E HA -0.085 4.265 4.350 0.000 0.000 0.194 94 E C -0.152 176.498 176.600 0.083 0.000 1.062 94 E CA 0.062 56.512 56.400 0.084 0.000 0.867 94 E CB 0.389 30.124 29.700 0.058 0.000 0.888 94 E HN 0.172 nan 8.360 nan 0.000 0.510 95 D N 0.340 120.799 120.400 0.099 0.000 2.460 95 D HA 0.045 4.685 4.640 0.000 0.000 0.232 95 D C 0.997 177.391 176.300 0.157 0.000 1.079 95 D CA -0.307 53.764 54.000 0.119 0.000 0.864 95 D CB 0.863 41.736 40.800 0.122 0.000 1.048 95 D HN -0.033 nan 8.370 nan 0.000 0.523 96 M N 1.882 121.548 119.600 0.109 0.000 2.279 96 M HA -0.099 4.381 4.480 0.000 0.000 0.264 96 M C 1.635 177.981 176.300 0.077 0.000 1.062 96 M CA 1.010 56.363 55.300 0.088 0.000 1.099 96 M CB -1.157 31.478 32.600 0.058 0.000 1.394 96 M HN 0.297 nan 8.290 nan 0.000 0.426 97 T N 0.591 115.197 114.554 0.087 0.000 2.777 97 T HA -0.127 4.223 4.350 0.000 0.000 0.266 97 T C 1.548 176.297 174.700 0.082 0.000 1.040 97 T CA 1.128 63.271 62.100 0.072 0.000 1.141 97 T CB -0.474 68.439 68.868 0.075 0.000 0.868 97 T HN 0.349 nan 8.240 nan 0.000 0.444 98 F N 2.423 122.390 119.950 0.028 0.000 2.134 98 F HA -0.013 4.514 4.527 0.000 0.000 0.299 98 F C 2.388 178.231 175.800 0.072 0.000 1.097 98 F CA 0.943 58.965 58.000 0.036 0.000 1.264 98 F CB -0.653 38.349 39.000 0.004 0.000 1.001 98 F HN 0.137 nan 8.300 nan 0.000 0.479 99 A N 0.094 122.871 122.820 -0.071 0.000 1.877 99 A HA -0.246 4.074 4.320 0.000 0.000 0.216 99 A C 2.302 179.835 177.584 -0.084 0.000 1.186 99 A CA 1.848 53.830 52.037 -0.092 0.000 0.620 99 A CB -1.104 17.935 19.000 0.065 0.000 0.822 99 A HN 0.600 nan 8.150 nan 0.000 0.443 100 E N -0.319 119.845 120.200 -0.060 0.000 2.028 100 E HA -0.246 4.104 4.350 0.000 0.000 0.191 100 E C 2.145 178.680 176.600 -0.107 0.000 0.988 100 E CA 1.340 57.705 56.400 -0.058 0.000 0.799 100 E CB -0.222 29.459 29.700 -0.030 0.000 0.755 100 E HN 0.747 nan 8.360 nan 0.000 0.447 101 Q N -0.459 119.264 119.800 -0.129 0.000 2.226 101 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 101 Q C 1.988 177.864 176.000 -0.206 0.000 0.975 101 Q CA 1.226 56.945 55.803 -0.141 0.000 0.866 101 Q CB -0.230 28.452 28.738 -0.094 0.000 0.915 101 Q HN 0.343 nan 8.270 nan 0.000 0.440 102 F N 1.492 121.143 119.950 -0.498 0.000 2.075 102 F HA -0.224 4.303 4.527 0.000 0.000 0.297 102 F C 1.821 177.467 175.800 -0.258 0.000 1.113 102 F CA 1.090 58.793 58.000 -0.495 0.000 1.218 102 F CB -0.185 38.352 39.000 -0.770 0.000 0.984 102 F HN -0.055 nan 8.300 nan 0.000 0.472 103 I N 0.331 120.599 120.570 -0.503 0.000 2.264 103 I HA -0.234 3.936 4.170 0.000 0.000 0.248 103 I C 2.528 178.421 176.117 -0.373 0.000 1.111 103 I CA 1.098 62.097 61.300 -0.502 0.000 1.382 103 I CB -1.635 36.239 38.000 -0.210 0.000 1.060 103 I HN 0.090 nan 8.210 nan 0.000 0.418 104 V N 0.900 120.657 119.914 -0.262 0.000 2.295 104 V HA -0.287 3.833 4.120 0.000 0.000 0.246 104 V C 2.624 178.589 176.094 -0.215 0.000 1.049 104 V CA 1.940 64.125 62.300 -0.192 0.000 1.024 104 V CB -0.726 31.016 31.823 -0.135 0.000 0.648 104 V HN 0.401 nan 8.190 nan 0.000 0.447 105 K N -0.065 120.183 120.400 -0.253 0.000 2.031 105 K HA -0.097 4.223 4.320 0.000 0.000 0.205 105 K C 2.294 178.737 176.600 -0.262 0.000 1.049 105 K CA 1.282 57.438 56.287 -0.217 0.000 0.939 105 K CB -0.337 32.059 32.500 -0.174 0.000 0.717 105 K HN 0.398 nan 8.250 nan 0.000 0.438 106 A N 0.915 123.496 122.820 -0.398 0.000 1.892 106 A HA -0.149 4.171 4.320 0.000 0.000 0.218 106 A C 2.339 179.778 177.584 -0.242 0.000 1.188 106 A CA 2.162 53.981 52.037 -0.365 0.000 0.631 106 A CB -1.390 17.241 19.000 -0.614 0.000 0.822 106 A HN 0.551 nan 8.150 nan 0.000 0.447 107 G N -0.988 107.666 108.800 -0.243 0.000 2.448 107 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 107 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 107 G C 1.674 176.491 174.900 -0.137 0.000 1.127 107 G CA 1.115 46.115 45.100 -0.167 0.000 0.766 107 G HN 0.584 nan 8.290 nan 0.000 0.552 108 K N -0.364 119.948 120.400 -0.146 0.000 2.044 108 K HA 0.191 4.511 4.320 0.000 0.000 0.204 108 K C 2.481 179.004 176.600 -0.128 0.000 1.049 108 K CA 0.299 56.511 56.287 -0.124 0.000 0.945 108 K CB -0.237 32.191 32.500 -0.119 0.000 0.724 108 K HN 0.226 nan 8.250 nan 0.000 0.440 109 L N 0.581 121.706 121.223 -0.162 0.000 2.043 109 L HA -0.230 4.110 4.340 0.000 0.000 0.212 109 L C 2.374 179.190 176.870 -0.091 0.000 1.075 109 L CA 1.445 56.180 54.840 -0.176 0.000 0.752 109 L CB -0.280 41.612 42.059 -0.278 0.000 0.891 109 L HN 0.266 nan 8.230 nan 0.000 0.432 110 M N -1.519 118.023 119.600 -0.098 0.000 2.465 110 M HA 0.179 4.659 4.480 0.000 0.000 0.249 110 M C 1.302 177.516 176.300 -0.143 0.000 1.130 110 M CA 0.716 55.943 55.300 -0.122 0.000 1.067 110 M CB 0.391 32.930 32.600 -0.101 0.000 1.394 110 M HN 0.398 nan 8.290 nan 0.000 0.483 111 G N 1.796 110.530 108.800 -0.111 0.000 2.198 111 G HA2 -0.089 3.871 3.960 0.000 0.000 0.260 111 G HA3 -0.089 3.871 3.960 0.000 0.000 0.260 111 G C 0.276 175.123 174.900 -0.088 0.000 1.025 111 G CA 0.165 45.208 45.100 -0.095 0.000 0.769 111 G HN 0.823 nan 8.290 nan 0.000 0.507 112 G N -2.030 106.716 108.800 -0.090 0.000 2.368 112 G HA2 0.555 4.515 3.960 0.000 0.000 0.302 112 G HA3 0.555 4.515 3.960 0.000 0.000 0.302 112 G C -1.707 173.151 174.900 -0.071 0.000 1.329 112 G CA -0.041 45.015 45.100 -0.073 0.000 0.935 112 G HN 1.634 nan 8.290 nan 0.000 0.590 113 L N -0.142 121.049 121.223 -0.052 0.000 2.493 113 L HA 0.749 5.089 4.340 0.000 0.000 0.265 113 L C -0.336 176.523 176.870 -0.018 0.000 0.954 113 L CA -0.514 54.302 54.840 -0.040 0.000 0.844 113 L CB 2.093 44.119 42.059 -0.056 0.000 1.302 113 L HN 0.643 nan 8.230 nan 0.000 0.405 114 D N 3.318 123.718 120.400 -0.001 0.000 2.597 114 D HA 0.195 4.835 4.640 0.000 0.000 0.261 114 D C -0.060 176.247 176.300 0.012 0.000 1.023 114 D CA 0.620 54.626 54.000 0.010 0.000 0.927 114 D CB 0.828 41.644 40.800 0.027 0.000 1.168 114 D HN 0.428 nan 8.370 nan 0.000 0.491 115 M N 1.287 120.896 119.600 0.014 0.000 2.393 115 M HA 0.376 4.856 4.480 0.000 0.000 0.299 115 M C -2.080 174.220 176.300 -0.000 0.000 1.103 115 M CA -0.829 54.476 55.300 0.009 0.000 0.910 115 M CB 2.740 35.351 32.600 0.019 0.000 1.659 115 M HN -0.165 nan 8.290 nan 0.000 0.445 116 L N 6.291 127.506 121.223 -0.014 0.000 2.319 116 L HA 0.617 4.957 4.340 0.000 0.000 0.281 116 L C -1.642 175.198 176.870 -0.051 0.000 1.005 116 L CA -0.132 54.694 54.840 -0.024 0.000 0.828 116 L CB 1.425 43.467 42.059 -0.028 0.000 1.227 116 L HN 0.671 nan 8.230 nan 0.000 0.415 117 I N 6.672 127.219 120.570 -0.038 0.000 2.359 117 I HA 0.290 4.460 4.170 0.000 0.000 0.284 117 I C -0.692 175.365 176.117 -0.099 0.000 1.018 117 I CA -0.428 60.833 61.300 -0.066 0.000 1.173 117 I CB 1.064 39.045 38.000 -0.033 0.000 1.326 117 I HN 0.423 nan 8.210 nan 0.000 0.462 118 L N 6.334 127.427 121.223 -0.218 0.000 2.270 118 L HA 0.318 4.658 4.340 0.000 0.000 0.286 118 L C 0.571 177.275 176.870 -0.277 0.000 1.059 118 L CA 0.027 54.601 54.840 -0.443 0.000 0.839 118 L CB 0.485 41.966 42.059 -0.963 0.000 1.221 118 L HN 0.630 nan 8.230 nan 0.000 0.431 119 N N 0.916 119.566 118.700 -0.084 0.000 2.430 119 N HA -0.059 4.682 4.740 0.000 0.000 0.235 119 N C 0.704 176.259 175.510 0.075 0.000 1.108 119 N CA -0.285 52.785 53.050 0.033 0.000 0.834 119 N CB 0.427 38.929 38.487 0.025 0.000 1.430 119 N HN 0.603 nan 8.380 nan 0.000 0.463 120 H N 1.364 120.491 119.070 0.095 0.000 2.929 120 H HA 0.197 4.753 4.556 0.000 0.000 0.358 120 H C 0.360 175.811 175.328 0.205 0.000 1.111 120 H CA 0.486 56.605 56.048 0.117 0.000 1.409 120 H CB 0.405 30.212 29.762 0.075 0.000 1.373 120 H HN 0.356 nan 8.280 nan 0.000 0.610 121 I N -1.137 119.502 120.570 0.114 0.000 3.174 121 I HA 0.424 4.594 4.170 0.000 0.000 0.313 121 I C 0.054 176.280 176.117 0.182 0.000 1.155 121 I CA -1.264 60.094 61.300 0.098 0.000 0.977 121 I CB 2.301 40.376 38.000 0.124 0.000 1.248 121 I HN 0.578 nan 8.210 nan 0.000 0.453 122 T N 0.712 115.363 114.554 0.162 0.000 2.816 122 T HA 0.096 4.446 4.350 0.000 0.000 0.282 122 T C -0.072 174.693 174.700 0.108 0.000 0.993 122 T CA -0.257 61.924 62.100 0.136 0.000 0.994 122 T CB 0.822 69.764 68.868 0.123 0.000 1.025 122 T HN 0.696 nan 8.240 nan 0.000 0.529 123 Q N 2.072 121.918 119.800 0.077 0.000 2.274 123 Q HA 0.117 4.457 4.340 0.000 0.000 0.280 123 Q C -0.953 175.076 176.000 0.048 0.000 1.047 123 Q CA 0.751 56.586 55.803 0.053 0.000 0.907 123 Q CB 0.062 28.821 28.738 0.035 0.000 1.171 123 Q HN 0.730 nan 8.270 nan 0.000 0.381 124 T N 3.197 117.765 114.554 0.024 0.000 2.848 124 T HA 0.490 4.840 4.350 0.000 0.000 0.285 124 T C -0.710 173.963 174.700 -0.045 0.000 0.995 124 T CA -0.620 61.476 62.100 -0.006 0.000 0.970 124 T CB 1.393 70.234 68.868 -0.045 0.000 0.976 124 T HN 0.626 nan 8.240 nan 0.000 0.441 125 S N 2.152 117.833 115.700 -0.031 0.000 2.677 125 S HA 0.841 5.312 4.470 0.000 0.000 0.304 125 S C -0.911 173.667 174.600 -0.035 0.000 1.108 125 S CA -1.030 57.150 58.200 -0.034 0.000 0.944 125 S CB 0.784 63.979 63.200 -0.009 0.000 1.127 125 S HN 0.355 nan 8.310 nan 0.000 0.511 126 L N 2.331 123.535 121.223 -0.031 0.000 2.312 126 L HA 0.749 5.089 4.340 0.000 0.000 0.281 126 L C 0.268 177.153 176.870 0.024 0.000 1.070 126 L CA 0.543 55.375 54.840 -0.013 0.000 0.805 126 L CB 1.134 43.178 42.059 -0.024 0.000 1.174 126 L HN 1.085 nan 8.230 nan 0.000 0.434 127 S N 1.655 117.388 115.700 0.054 0.000 2.595 127 S HA 0.560 5.030 4.470 0.000 0.000 0.270 127 S C -0.979 173.692 174.600 0.119 0.000 1.145 127 S CA -1.168 57.082 58.200 0.084 0.000 0.825 127 S CB 0.370 63.636 63.200 0.111 0.000 1.107 127 S HN 0.356 nan 8.310 nan 0.000 0.461 128 L N 2.133 123.432 121.223 0.126 0.000 2.462 128 L HA 0.319 4.659 4.340 0.000 0.000 0.272 128 L C 0.237 177.238 176.870 0.219 0.000 1.166 128 L CA -0.456 54.474 54.840 0.150 0.000 0.880 128 L CB -0.154 41.965 42.059 0.101 0.000 1.142 128 L HN 0.738 nan 8.230 nan 0.000 0.473 129 F N 5.755 125.757 119.950 0.087 0.000 2.612 129 F HA 0.025 4.552 4.527 0.000 0.000 0.389 129 F C 0.525 176.396 175.800 0.119 0.000 1.055 129 F CA 0.063 58.097 58.000 0.056 0.000 1.232 129 F CB -0.078 38.934 39.000 0.019 0.000 1.044 129 F HN 0.483 nan 8.300 nan 0.000 0.560 130 H N 3.963 122.551 119.070 -0.804 0.000 3.017 130 H HA 0.210 4.766 4.556 0.000 0.000 0.340 130 H C -0.571 174.368 175.328 -0.648 0.000 1.014 130 H CA -0.969 54.723 56.048 -0.593 0.000 1.341 130 H CB 0.810 30.425 29.762 -0.245 0.000 1.739 130 H HN 0.630 nan 8.280 nan 0.000 0.506 131 D N 3.016 123.126 120.400 -0.483 0.000 2.894 131 D HA -0.194 4.446 4.640 0.000 0.000 0.216 131 D C -0.912 175.205 176.300 -0.304 0.000 1.245 131 D CA 1.989 55.840 54.000 -0.248 0.000 0.728 131 D CB -0.821 39.949 40.800 -0.051 0.000 0.924 131 D HN 0.766 nan 8.370 nan 0.000 0.395 132 D N 0.998 121.180 120.400 -0.363 0.000 2.318 132 D HA 0.076 4.716 4.640 0.000 0.000 0.233 132 D C 0.652 176.979 176.300 0.044 0.000 1.348 132 D CA -0.630 53.274 54.000 -0.161 0.000 0.983 132 D CB 0.321 40.967 40.800 -0.258 0.000 1.416 132 D HN 0.039 nan 8.370 nan 0.000 0.558 133 I N 0.842 121.454 120.570 0.071 0.000 2.703 133 I HA -0.101 4.069 4.170 0.000 0.000 0.259 133 I C 1.962 178.061 176.117 -0.030 0.000 1.151 133 I CA 0.500 61.824 61.300 0.041 0.000 1.470 133 I CB -0.761 37.207 38.000 -0.054 0.000 1.112 133 I HN 0.505 nan 8.210 nan 0.000 0.437 134 H N -0.185 118.908 119.070 0.039 0.000 2.462 134 H HA -0.030 4.526 4.556 0.000 0.000 0.292 134 H C 2.403 177.754 175.328 0.038 0.000 1.049 134 H CA 1.362 57.429 56.048 0.032 0.000 1.334 134 H CB 0.305 30.077 29.762 0.018 0.000 1.404 134 H HN 0.234 nan 8.280 nan 0.000 0.544 135 S N 0.544 116.330 115.700 0.143 0.000 2.348 135 S HA -0.124 4.346 4.470 0.000 0.000 0.221 135 S C 2.397 177.061 174.600 0.106 0.000 1.033 135 S CA 1.455 59.718 58.200 0.105 0.000 1.010 135 S CB -0.534 62.713 63.200 0.079 0.000 0.891 135 S HN 0.129 nan 8.310 nan 0.000 0.442 136 V N 2.555 122.539 119.914 0.116 0.000 2.282 136 V HA -0.195 3.925 4.120 0.000 0.000 0.249 136 V C 2.807 178.927 176.094 0.042 0.000 1.057 136 V CA 2.418 64.764 62.300 0.076 0.000 1.032 136 V CB -0.912 30.945 31.823 0.057 0.000 0.645 136 V HN 0.531 nan 8.190 nan 0.000 0.447 137 R N 0.532 121.052 120.500 0.033 0.000 2.075 137 R HA -0.153 4.187 4.340 0.000 0.000 0.232 137 R C 2.577 178.915 176.300 0.062 0.000 1.126 137 R CA 1.664 57.781 56.100 0.029 0.000 0.963 137 R CB -0.160 30.141 30.300 0.001 0.000 0.858 137 R HN 0.655 nan 8.270 nan 0.000 0.435 138 R N -0.298 120.251 120.500 0.081 0.000 2.161 138 R HA 0.028 4.368 4.340 0.000 0.000 0.213 138 R C 1.980 178.336 176.300 0.092 0.000 1.055 138 R CA 0.932 57.086 56.100 0.090 0.000 0.996 138 R CB -0.563 29.792 30.300 0.092 0.000 0.901 138 R HN 0.035 nan 8.270 nan 0.000 0.456 139 V N 2.082 122.048 119.914 0.087 0.000 2.287 139 V HA -0.250 3.870 4.120 0.000 0.000 0.248 139 V C 2.586 178.725 176.094 0.076 0.000 1.053 139 V CA 1.800 64.152 62.300 0.087 0.000 1.027 139 V CB -0.388 31.488 31.823 0.089 0.000 0.646 139 V HN 0.283 nan 8.190 nan 0.000 0.447 140 M N -0.860 118.780 119.600 0.066 0.000 2.175 140 M HA -0.091 4.390 4.480 0.000 0.000 0.264 140 M C 2.196 178.590 176.300 0.156 0.000 1.063 140 M CA 1.420 56.771 55.300 0.084 0.000 1.119 140 M CB -1.138 31.485 32.600 0.037 0.000 1.377 140 M HN 0.408 nan 8.290 nan 0.000 0.415 141 E N 0.252 120.526 120.200 0.124 0.000 2.028 141 E HA -0.108 4.242 4.350 0.000 0.000 0.191 141 E C 2.306 178.995 176.600 0.149 0.000 0.988 141 E CA 1.285 57.761 56.400 0.126 0.000 0.799 141 E CB -0.328 29.434 29.700 0.103 0.000 0.755 141 E HN 0.329 nan 8.360 nan 0.000 0.447 142 V N 2.104 122.112 119.914 0.157 0.000 2.283 142 V HA -0.197 3.923 4.120 0.000 0.000 0.243 142 V C 1.796 178.029 176.094 0.231 0.000 1.039 142 V CA 1.778 64.215 62.300 0.228 0.000 1.016 142 V CB -0.540 31.407 31.823 0.206 0.000 0.650 142 V HN 0.141 nan 8.190 nan 0.000 0.449 143 N N -1.125 117.621 118.700 0.076 0.000 2.409 143 N HA 0.001 4.741 4.740 0.000 0.000 0.179 143 N C 1.229 176.513 175.510 -0.376 0.000 1.032 143 N CA 0.985 53.943 53.050 -0.154 0.000 0.898 143 N CB 0.030 38.448 38.487 -0.115 0.000 0.971 143 N HN 0.571 nan 8.380 nan 0.000 0.441 144 F N -0.511 119.297 119.950 -0.237 0.000 2.495 144 F HA 0.278 4.805 4.527 0.000 0.000 0.271 144 F C 1.719 177.509 175.800 -0.017 0.000 0.889 144 F CA -0.252 57.623 58.000 -0.208 0.000 1.129 144 F CB -0.745 38.166 39.000 -0.149 0.000 1.169 144 F HN -0.184 nan 8.300 nan 0.000 0.781 145 L N 1.216 122.375 121.223 -0.107 0.000 1.990 145 L HA -0.195 4.145 4.340 0.000 0.000 0.213 145 L C 2.824 179.625 176.870 -0.116 0.000 1.072 145 L CA 2.568 57.271 54.840 -0.228 0.000 0.755 145 L CB -1.123 40.942 42.059 0.009 0.000 0.889 145 L HN 0.495 nan 8.230 nan 0.000 0.432 146 S N -1.773 113.978 115.700 0.085 0.000 2.392 146 S HA -0.319 4.151 4.470 0.000 0.000 0.232 146 S C 2.072 176.800 174.600 0.214 0.000 1.041 146 S CA 1.616 59.921 58.200 0.175 0.000 1.026 146 S CB -1.136 62.249 63.200 0.307 0.000 0.845 146 S HN 0.481 nan 8.310 nan 0.000 0.465 147 Y N 1.876 122.171 120.300 -0.008 0.000 2.165 147 Y HA -0.046 4.504 4.550 0.000 0.000 0.286 147 Y C 2.818 178.748 175.900 0.051 0.000 1.155 147 Y CA 0.676 58.815 58.100 0.066 0.000 1.164 147 Y CB -0.912 37.613 38.460 0.108 0.000 0.978 147 Y HN 0.178 nan 8.280 nan 0.000 0.513 148 V N -1.535 118.305 119.914 -0.123 0.000 2.453 148 V HA -0.216 3.904 4.120 0.000 0.000 0.247 148 V C 2.287 178.324 176.094 -0.094 0.000 1.048 148 V CA 1.278 63.380 62.300 -0.329 0.000 1.049 148 V CB -0.914 30.398 31.823 -0.851 0.000 0.672 148 V HN 0.190 nan 8.190 nan 0.000 0.457 149 V N -0.400 119.477 119.914 -0.062 0.000 2.287 149 V HA -0.335 3.786 4.120 0.000 0.000 0.248 149 V C 2.361 178.471 176.094 0.027 0.000 1.053 149 V CA 2.458 64.752 62.300 -0.009 0.000 1.027 149 V CB -0.508 31.321 31.823 0.010 0.000 0.646 149 V HN 0.452 nan 8.190 nan 0.000 0.447 150 M N 0.215 119.848 119.600 0.055 0.000 2.123 150 M HA -0.120 4.360 4.480 0.000 0.000 0.263 150 M C 2.548 178.889 176.300 0.067 0.000 1.069 150 M CA 1.937 57.271 55.300 0.056 0.000 1.133 150 M CB -0.499 32.138 32.600 0.063 0.000 1.356 150 M HN 0.584 nan 8.290 nan 0.000 0.415 151 S N -0.345 115.435 115.700 0.134 0.000 2.365 151 S HA -0.172 4.298 4.470 0.000 0.000 0.225 151 S C 1.842 176.521 174.600 0.132 0.000 1.039 151 S CA 2.066 60.384 58.200 0.197 0.000 1.033 151 S CB -1.218 62.250 63.200 0.447 0.000 0.887 151 S HN 0.396 nan 8.310 nan 0.000 0.447 152 T N 2.694 117.311 114.554 0.104 0.000 2.708 152 T HA 0.068 4.418 4.350 0.000 0.000 0.266 152 T C 2.187 176.909 174.700 0.037 0.000 1.037 152 T CA 1.526 63.668 62.100 0.071 0.000 1.146 152 T CB -0.819 68.079 68.868 0.051 0.000 0.865 152 T HN 0.642 nan 8.240 nan 0.000 0.435 153 A N 0.822 123.653 122.820 0.018 0.000 2.066 153 A HA 0.339 4.660 4.320 0.000 0.000 0.218 153 A C 2.459 180.031 177.584 -0.021 0.000 1.157 153 A CA 1.507 53.538 52.037 -0.010 0.000 0.670 153 A CB -0.664 18.319 19.000 -0.029 0.000 0.804 153 A HN 0.496 nan 8.150 nan 0.000 0.453 154 A N -0.661 122.155 122.820 -0.006 0.000 1.935 154 A HA 0.173 4.494 4.320 0.000 0.000 0.214 154 A C 1.888 179.470 177.584 -0.004 0.000 1.178 154 A CA 0.939 52.965 52.037 -0.018 0.000 0.640 154 A CB -0.397 18.598 19.000 -0.008 0.000 0.825 154 A HN 0.334 nan 8.150 nan 0.000 0.447 155 L N 0.186 121.421 121.223 0.020 0.000 2.051 155 L HA -0.150 4.191 4.340 0.000 0.000 0.214 155 L C -0.464 176.410 176.870 0.007 0.000 1.076 155 L CA 2.387 57.242 54.840 0.024 0.000 0.758 155 L CB -2.181 39.901 42.059 0.040 0.000 0.890 155 L HN 0.189 nan 8.230 nan 0.000 0.433 156 P HA -0.189 nan 4.420 nan 0.000 0.215 156 P C 2.180 179.471 177.300 -0.015 0.000 1.157 156 P CA 1.536 64.631 63.100 -0.008 0.000 0.874 156 P CB -0.038 31.654 31.700 -0.014 0.000 0.790 157 M N -1.749 117.837 119.600 -0.023 0.000 2.132 157 M HA -0.108 4.372 4.480 0.000 0.000 0.263 157 M C 2.102 178.390 176.300 -0.019 0.000 1.065 157 M CA 1.641 56.924 55.300 -0.029 0.000 1.122 157 M CB -0.840 31.733 32.600 -0.045 0.000 1.365 157 M HN -0.083 nan 8.290 nan 0.000 0.411 158 L N -0.126 121.090 121.223 -0.012 0.000 2.046 158 L HA -0.238 4.102 4.340 0.000 0.000 0.208 158 L C 2.385 179.255 176.870 -0.001 0.000 1.077 158 L CA 1.417 56.255 54.840 -0.003 0.000 0.747 158 L CB -0.729 41.334 42.059 0.007 0.000 0.896 158 L HN 0.274 nan 8.230 nan 0.000 0.432 159 K N -0.223 120.176 120.400 -0.001 0.000 2.147 159 K HA -0.239 4.081 4.320 0.000 0.000 0.205 159 K C 2.131 178.727 176.600 -0.007 0.000 1.049 159 K CA 1.219 57.504 56.287 -0.002 0.000 0.936 159 K CB -0.103 32.397 32.500 -0.001 0.000 0.722 159 K HN 0.336 nan 8.250 nan 0.000 0.446 160 Q N 0.583 120.377 119.800 -0.010 0.000 2.297 160 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 160 Q C 1.447 177.441 176.000 -0.011 0.000 0.962 160 Q CA 1.470 57.265 55.803 -0.012 0.000 0.879 160 Q CB 0.251 28.979 28.738 -0.017 0.000 0.947 160 Q HN 0.254 nan 8.270 nan 0.000 0.462 161 S N -1.633 114.061 115.700 -0.009 0.000 2.559 161 S HA 0.143 4.613 4.470 0.000 0.000 0.226 161 S C -0.153 174.446 174.600 -0.002 0.000 1.000 161 S CA -0.068 58.129 58.200 -0.006 0.000 0.948 161 S CB -0.172 63.025 63.200 -0.005 0.000 0.870 161 S HN 0.513 nan 8.310 nan 0.000 0.497 162 N N 1.681 120.380 118.700 -0.003 0.000 2.667 162 N HA -0.122 4.618 4.740 0.000 0.000 0.263 162 N C 0.357 175.870 175.510 0.005 0.000 1.038 162 N CA 0.021 53.070 53.050 -0.000 0.000 0.749 162 N CB -1.127 37.358 38.487 -0.002 0.000 0.892 162 N HN 0.681 nan 8.380 nan 0.000 0.546 163 G N -0.355 108.448 108.800 0.006 0.000 2.532 163 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 163 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 163 G C -0.384 174.522 174.900 0.011 0.000 1.349 163 G CA -0.224 44.880 45.100 0.008 0.000 1.038 163 G HN 0.211 nan 8.290 nan 0.000 0.518 164 S N -1.476 114.229 115.700 0.008 0.000 2.595 164 S HA 0.621 5.091 4.470 0.000 0.000 0.281 164 S C -0.947 173.648 174.600 -0.008 0.000 1.117 164 S CA -0.351 57.851 58.200 0.004 0.000 0.873 164 S CB 1.648 64.849 63.200 0.003 0.000 1.108 164 S HN 0.447 nan 8.310 nan 0.000 0.477 165 I N 1.724 122.282 120.570 -0.020 0.000 2.466 165 I HA 0.565 4.735 4.170 0.000 0.000 0.289 165 I C -0.287 175.768 176.117 -0.102 0.000 1.026 165 I CA -0.800 60.465 61.300 -0.058 0.000 1.078 165 I CB 1.756 39.727 38.000 -0.048 0.000 1.249 165 I HN 0.685 nan 8.210 nan 0.000 0.429 166 A N 6.630 129.378 122.820 -0.119 0.000 2.260 166 A HA 0.705 5.025 4.320 0.000 0.000 0.308 166 A C -0.574 176.895 177.584 -0.192 0.000 1.254 166 A CA -0.429 51.526 52.037 -0.135 0.000 0.874 166 A CB 0.832 19.771 19.000 -0.102 0.000 1.153 166 A HN 0.456 nan 8.150 nan 0.000 0.527 167 V N 5.084 124.869 119.914 -0.215 0.000 2.357 167 V HA 0.241 4.361 4.120 0.000 0.000 0.284 167 V C -0.281 175.773 176.094 -0.067 0.000 1.018 167 V CA -0.539 61.639 62.300 -0.204 0.000 0.841 167 V CB 1.124 32.696 31.823 -0.419 0.000 0.991 167 V HN 0.699 nan 8.190 nan 0.000 0.437 168 I N 4.176 124.759 120.570 0.022 0.000 2.352 168 I HA 0.407 4.577 4.170 0.000 0.000 0.290 168 I C 0.613 176.739 176.117 0.014 0.000 1.036 168 I CA 0.916 62.224 61.300 0.013 0.000 1.336 168 I CB 0.941 38.957 38.000 0.027 0.000 1.407 168 I HN 0.697 nan 8.210 nan 0.000 0.497 169 S N 4.298 119.987 115.700 -0.018 0.000 3.379 169 S HA 0.775 5.245 4.470 0.000 0.000 0.273 169 S C -0.351 174.253 174.600 0.006 0.000 1.027 169 S CA -0.245 57.931 58.200 -0.039 0.000 1.098 169 S CB 1.693 64.864 63.200 -0.048 0.000 1.317 169 S HN 0.736 nan 8.310 nan 0.000 0.715 170 S N -1.040 114.675 115.700 0.025 0.000 2.615 170 S HA 0.435 4.905 4.470 0.000 0.000 0.269 170 S C 0.371 175.056 174.600 0.141 0.000 1.161 170 S CA -0.564 57.702 58.200 0.109 0.000 0.817 170 S CB 0.172 63.484 63.200 0.186 0.000 1.131 170 S HN 0.566 nan 8.310 nan 0.000 0.467 171 L N 1.740 123.080 121.223 0.195 0.000 2.131 171 L HA 0.012 4.352 4.340 0.000 0.000 0.210 171 L C 2.800 179.886 176.870 0.360 0.000 1.092 171 L CA 1.676 56.674 54.840 0.263 0.000 0.759 171 L CB -0.751 41.486 42.059 0.296 0.000 0.903 171 L HN 0.837 nan 8.230 nan 0.000 0.435 172 A N 0.112 123.160 122.820 0.380 0.000 2.172 172 A HA -0.031 4.289 4.320 0.000 0.000 0.216 172 A C 2.033 179.881 177.584 0.440 0.000 1.154 172 A CA 1.334 53.659 52.037 0.481 0.000 0.701 172 A CB -0.721 18.575 19.000 0.492 0.000 0.789 172 A HN 0.446 nan 8.150 nan 0.000 0.465 173 G N -2.058 106.874 108.800 0.219 0.000 3.434 173 G HA2 0.327 4.287 3.960 0.000 0.000 0.258 173 G HA3 0.327 4.287 3.960 0.000 0.000 0.258 173 G C 0.983 175.585 174.900 -0.495 0.000 1.128 173 G CA 0.371 45.483 45.100 0.020 0.000 0.792 173 G HN 0.348 nan 8.290 nan 0.000 0.539 174 K N -0.873 119.378 120.400 -0.248 0.000 2.665 174 K HA 0.260 4.580 4.320 0.000 0.000 0.197 174 K C 0.664 177.254 176.600 -0.016 0.000 1.463 174 K CA 0.588 56.685 56.287 -0.317 0.000 1.107 174 K CB 0.901 33.378 32.500 -0.037 0.000 1.584 174 K HN 0.216 nan 8.250 nan 0.000 0.558 175 V N -1.113 118.935 119.914 0.223 0.000 3.181 175 V HA 0.798 4.918 4.120 0.000 0.000 0.314 175 V C -0.506 175.762 176.094 0.291 0.000 1.173 175 V CA -0.418 62.023 62.300 0.235 0.000 1.052 175 V CB 1.453 33.286 31.823 0.018 0.000 1.123 175 V HN 0.250 nan 8.190 nan 0.000 0.454 176 T N -1.181 113.395 114.554 0.037 0.000 2.924 176 T HA 0.834 5.184 4.350 0.000 0.000 0.291 176 T C -1.331 173.282 174.700 -0.146 0.000 1.045 176 T CA -0.487 61.639 62.100 0.044 0.000 1.015 176 T CB 1.655 70.502 68.868 -0.035 0.000 1.103 176 T HN 0.789 nan 8.240 nan 0.000 0.496 177 Y N -0.475 119.868 120.300 0.071 0.000 2.581 177 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 177 Y C -2.449 173.476 175.900 0.042 0.000 1.036 177 Y CA -2.485 55.649 58.100 0.056 0.000 1.042 177 Y CB 1.090 39.590 38.460 0.067 0.000 1.289 177 Y HN 0.551 nan 8.280 nan 0.000 0.471 178 P HA 0.154 nan 4.420 nan 0.000 0.265 178 P C -0.284 177.086 177.300 0.116 0.000 1.187 178 P CA 0.454 63.631 63.100 0.128 0.000 0.766 178 P CB 0.265 32.028 31.700 0.104 0.000 0.820 179 M N -0.379 119.281 119.600 0.101 0.000 2.943 179 M HA -0.191 4.289 4.480 0.000 0.000 0.198 179 M C 0.194 176.540 176.300 0.077 0.000 0.606 179 M CA 0.897 56.249 55.300 0.088 0.000 0.744 179 M CB -2.178 30.456 32.600 0.058 0.000 2.671 179 M HN 0.238 nan 8.290 nan 0.000 0.342 180 V N -4.192 115.781 119.914 0.098 0.000 2.872 180 V HA 0.732 4.853 4.120 0.000 0.000 0.367 180 V C 1.357 177.540 176.094 0.147 0.000 1.343 180 V CA 0.184 62.549 62.300 0.108 0.000 1.219 180 V CB 0.134 32.006 31.823 0.082 0.000 1.308 180 V HN 0.361 nan 8.190 nan 0.000 0.610 181 A N 1.821 124.699 122.820 0.096 0.000 1.873 181 A HA -0.030 4.291 4.320 0.000 0.000 0.218 181 A C 0.446 178.019 177.584 -0.020 0.000 1.193 181 A CA 2.736 54.772 52.037 -0.003 0.000 0.629 181 A CB -1.717 17.229 19.000 -0.089 0.000 0.826 181 A HN 0.642 nan 8.150 nan 0.000 0.447 182 P HA -0.154 nan 4.420 nan 0.000 0.215 182 P C 1.570 178.923 177.300 0.089 0.000 1.157 182 P CA 1.296 64.417 63.100 0.035 0.000 0.863 182 P CB -0.255 31.509 31.700 0.106 0.000 0.787 183 Y N 0.611 120.917 120.300 0.009 0.000 2.053 183 Y HA -0.274 4.276 4.550 0.000 0.000 0.277 183 Y C 2.752 178.671 175.900 0.031 0.000 1.159 183 Y CA 2.321 60.432 58.100 0.020 0.000 1.125 183 Y CB -1.119 37.360 38.460 0.032 0.000 0.969 183 Y HN -0.135 nan 8.280 nan 0.000 0.492 184 S N -0.131 115.701 115.700 0.219 0.000 2.378 184 S HA -0.353 4.117 4.470 0.000 0.000 0.229 184 S C 2.248 176.864 174.600 0.027 0.000 1.052 184 S CA 1.909 60.188 58.200 0.133 0.000 1.084 184 S CB -1.081 62.179 63.200 0.099 0.000 0.950 184 S HN 0.706 nan 8.310 nan 0.000 0.440 185 A N 1.004 123.781 122.820 -0.073 0.000 1.883 185 A HA -0.130 4.190 4.320 0.000 0.000 0.217 185 A C 2.437 179.952 177.584 -0.114 0.000 1.186 185 A CA 2.601 54.560 52.037 -0.130 0.000 0.624 185 A CB -1.274 17.628 19.000 -0.163 0.000 0.822 185 A HN 0.832 nan 8.150 nan 0.000 0.444 186 S N -0.463 115.162 115.700 -0.125 0.000 2.383 186 S HA -0.144 4.326 4.470 0.000 0.000 0.227 186 S C 1.857 176.383 174.600 -0.123 0.000 1.026 186 S CA 1.317 59.423 58.200 -0.158 0.000 0.981 186 S CB -0.221 62.910 63.200 -0.115 0.000 0.818 186 S HN 0.460 nan 8.310 nan 0.000 0.472 187 K N 0.803 121.130 120.400 -0.123 0.000 2.062 187 K HA 0.150 4.470 4.320 0.000 0.000 0.205 187 K C 1.727 178.359 176.600 0.054 0.000 1.051 187 K CA 0.836 57.070 56.287 -0.088 0.000 0.941 187 K CB -0.857 31.540 32.500 -0.172 0.000 0.719 187 K HN 0.436 nan 8.250 nan 0.000 0.440 188 F N 1.648 121.544 119.950 -0.090 0.000 2.161 188 F HA -0.185 4.342 4.527 0.000 0.000 0.300 188 F C 2.440 178.205 175.800 -0.058 0.000 1.089 188 F CA 1.276 59.246 58.000 -0.050 0.000 1.282 188 F CB -0.714 38.252 39.000 -0.058 0.000 1.010 188 F HN 0.034 nan 8.300 nan 0.000 0.485 189 A N 0.080 122.910 122.820 0.015 0.000 1.902 189 A HA -0.161 4.160 4.320 0.000 0.000 0.217 189 A C 2.302 179.972 177.584 0.144 0.000 1.181 189 A CA 1.503 53.414 52.037 -0.210 0.000 0.623 189 A CB -1.092 17.347 19.000 -0.934 0.000 0.818 189 A HN 0.380 nan 8.150 nan 0.000 0.443 190 L N -0.522 120.870 121.223 0.281 0.000 1.990 190 L HA -0.251 4.089 4.340 0.000 0.000 0.213 190 L C 2.542 179.691 176.870 0.466 0.000 1.072 190 L CA 1.934 57.087 54.840 0.521 0.000 0.755 190 L CB -0.679 41.553 42.059 0.288 0.000 0.889 190 L HN 0.449 nan 8.230 nan 0.000 0.432 191 D N 0.033 120.563 120.400 0.217 0.000 2.092 191 D HA -0.154 4.486 4.640 0.000 0.000 0.193 191 D C 2.072 178.464 176.300 0.152 0.000 0.994 191 D CA 1.616 55.694 54.000 0.131 0.000 0.828 191 D CB -0.297 40.479 40.800 -0.039 0.000 0.963 191 D HN 0.223 nan 8.370 nan 0.000 0.450 192 G N -0.472 108.413 108.800 0.141 0.000 2.491 192 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 192 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 192 G C 1.676 176.680 174.900 0.174 0.000 1.180 192 G CA 0.975 46.158 45.100 0.138 0.000 0.774 192 G HN 0.390 nan 8.290 nan 0.000 0.562 193 F N 0.303 120.319 119.950 0.111 0.000 2.113 193 F HA 0.153 4.680 4.527 0.000 0.000 0.297 193 F C 2.225 177.965 175.800 -0.100 0.000 1.103 193 F CA 1.136 59.137 58.000 0.001 0.000 1.248 193 F CB -0.123 38.870 39.000 -0.012 0.000 0.999 193 F HN 0.094 nan 8.300 nan 0.000 0.475 194 F N -0.484 119.591 119.950 0.208 0.000 2.456 194 F HA -0.022 4.505 4.527 0.000 0.000 0.298 194 F C 2.792 178.570 175.800 -0.036 0.000 1.104 194 F CA 1.119 59.157 58.000 0.063 0.000 1.435 194 F CB -0.927 38.181 39.000 0.179 0.000 1.078 194 F HN 0.052 nan 8.300 nan 0.000 0.546 195 S N -0.893 114.883 115.700 0.125 0.000 2.428 195 S HA -0.125 4.346 4.470 0.000 0.000 0.230 195 S C 2.041 176.621 174.600 -0.034 0.000 1.014 195 S CA 1.787 60.013 58.200 0.044 0.000 0.957 195 S CB -0.389 62.836 63.200 0.041 0.000 0.784 195 S HN 0.319 nan 8.310 nan 0.000 0.499 196 T N 2.963 117.457 114.554 -0.100 0.000 2.770 196 T HA 0.062 4.412 4.350 0.000 0.000 0.263 196 T C 1.731 176.315 174.700 -0.192 0.000 1.039 196 T CA 1.132 63.141 62.100 -0.152 0.000 1.142 196 T CB -0.243 68.507 68.868 -0.197 0.000 0.868 196 T HN 0.288 nan 8.240 nan 0.000 0.435 197 I N 1.686 122.080 120.570 -0.293 0.000 2.151 197 I HA -0.151 4.019 4.170 0.000 0.000 0.243 197 I C 2.563 178.633 176.117 -0.080 0.000 1.080 197 I CA 1.387 62.552 61.300 -0.224 0.000 1.339 197 I CB -1.153 36.706 38.000 -0.236 0.000 1.039 197 I HN 0.230 nan 8.210 nan 0.000 0.409 198 R N 0.445 120.930 120.500 -0.025 0.000 2.096 198 R HA -0.185 4.155 4.340 0.000 0.000 0.240 198 R C 2.230 178.523 176.300 -0.011 0.000 1.139 198 R CA 2.297 58.402 56.100 0.008 0.000 0.952 198 R CB -0.226 30.085 30.300 0.019 0.000 0.854 198 R HN 0.319 nan 8.270 nan 0.000 0.436 199 T N 0.561 115.078 114.554 -0.061 0.000 2.821 199 T HA -0.083 4.267 4.350 0.000 0.000 0.267 199 T C 1.452 176.074 174.700 -0.130 0.000 1.046 199 T CA 1.285 63.328 62.100 -0.096 0.000 1.139 199 T CB -0.064 68.719 68.868 -0.142 0.000 0.871 199 T HN 0.418 nan 8.240 nan 0.000 0.454 200 E N 0.532 120.650 120.200 -0.136 0.000 2.150 200 E HA -0.010 4.340 4.350 0.000 0.000 0.193 200 E C 2.091 178.638 176.600 -0.088 0.000 0.985 200 E CA 0.682 56.995 56.400 -0.146 0.000 0.814 200 E CB -0.143 29.508 29.700 -0.082 0.000 0.752 200 E HN 0.435 nan 8.360 nan 0.000 0.466 201 L N -0.299 120.901 121.223 -0.038 0.000 2.156 201 L HA -0.151 4.189 4.340 0.000 0.000 0.208 201 L C 2.361 179.221 176.870 -0.017 0.000 1.095 201 L CA 0.819 55.651 54.840 -0.012 0.000 0.770 201 L CB -0.347 41.719 42.059 0.012 0.000 0.914 201 L HN 0.187 nan 8.230 nan 0.000 0.439 202 Y N 1.477 121.710 120.300 -0.111 0.000 2.133 202 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 202 Y C 2.487 178.307 175.900 -0.134 0.000 1.134 202 Y CA 1.926 59.961 58.100 -0.108 0.000 1.133 202 Y CB -0.021 38.371 38.460 -0.112 0.000 0.987 202 Y HN 0.119 nan 8.280 nan 0.000 0.502 203 I N -1.627 118.894 120.570 -0.082 0.000 3.001 203 I HA -0.064 4.106 4.170 0.000 0.000 0.268 203 I C 1.401 177.434 176.117 -0.140 0.000 1.267 203 I CA 1.674 62.849 61.300 -0.207 0.000 1.472 203 I CB -0.953 36.693 38.000 -0.590 0.000 1.089 203 I HN 0.336 nan 8.210 nan 0.000 0.468 204 T N -2.370 112.128 114.554 -0.094 0.000 3.105 204 T HA 0.252 4.602 4.350 0.000 0.000 0.253 204 T C 0.758 175.427 174.700 -0.052 0.000 1.047 204 T CA -0.366 61.737 62.100 0.005 0.000 0.944 204 T CB -0.189 68.713 68.868 0.056 0.000 1.016 204 T HN 0.448 nan 8.240 nan 0.000 0.544 205 K N 0.380 120.697 120.400 -0.139 0.000 3.129 205 K HA -0.116 4.205 4.320 0.000 0.000 0.273 205 K C -0.606 175.930 176.600 -0.107 0.000 1.123 205 K CA 0.227 56.412 56.287 -0.170 0.000 0.800 205 K CB -2.216 30.206 32.500 -0.129 0.000 1.238 205 K HN 0.402 nan 8.250 nan 0.000 0.492 206 V N 2.005 121.872 119.914 -0.078 0.000 2.432 206 V HA 0.073 4.193 4.120 0.000 0.000 0.271 206 V C 0.834 176.902 176.094 -0.044 0.000 1.046 206 V CA -0.573 61.700 62.300 -0.044 0.000 0.945 206 V CB 1.304 33.115 31.823 -0.019 0.000 0.992 206 V HN 0.204 nan 8.190 nan 0.000 0.471 207 N N 4.236 122.914 118.700 -0.036 0.000 3.303 207 N HA 0.156 4.896 4.740 0.000 0.000 0.304 207 N C -0.646 174.862 175.510 -0.003 0.000 1.302 207 N CA 0.099 53.134 53.050 -0.025 0.000 1.213 207 N CB 1.033 39.504 38.487 -0.027 0.000 1.481 207 N HN 0.416 nan 8.380 nan 0.000 0.546 208 V N 0.967 120.885 119.914 0.006 0.000 2.378 208 V HA 0.255 4.375 4.120 0.000 0.000 0.288 208 V C 0.360 176.471 176.094 0.028 0.000 1.016 208 V CA -0.832 61.478 62.300 0.017 0.000 0.840 208 V CB 1.465 33.300 31.823 0.019 0.000 0.994 208 V HN 0.337 nan 8.190 nan 0.000 0.431 209 S N 5.733 121.449 115.700 0.027 0.000 2.646 209 S HA 0.811 5.281 4.470 0.000 0.000 0.276 209 S C -0.526 174.088 174.600 0.023 0.000 1.222 209 S CA -0.698 57.520 58.200 0.030 0.000 1.014 209 S CB 1.694 64.909 63.200 0.024 0.000 0.991 209 S HN 0.510 nan 8.310 nan 0.000 0.533 210 I N 1.452 122.033 120.570 0.020 0.000 2.497 210 I HA 0.259 4.429 4.170 0.000 0.000 0.284 210 I C -0.854 175.250 176.117 -0.021 0.000 1.060 210 I CA -0.386 60.919 61.300 0.009 0.000 1.071 210 I CB 2.238 40.276 38.000 0.064 0.000 1.216 210 I HN 0.622 nan 8.210 nan 0.000 0.442 211 T N 6.780 121.300 114.554 -0.057 0.000 2.772 211 T HA 0.399 4.749 4.350 0.000 0.000 0.288 211 T C -0.421 174.216 174.700 -0.105 0.000 0.994 211 T CA -0.370 61.684 62.100 -0.077 0.000 0.951 211 T CB 1.345 70.165 68.868 -0.080 0.000 0.933 211 T HN 0.220 nan 8.240 nan 0.000 0.447 212 L N 4.274 125.433 121.223 -0.106 0.000 2.281 212 L HA 0.451 4.791 4.340 0.000 0.000 0.285 212 L C -0.555 176.211 176.870 -0.172 0.000 1.074 212 L CA -0.334 54.435 54.840 -0.119 0.000 0.817 212 L CB -0.005 42.003 42.059 -0.085 0.000 1.168 212 L HN 0.739 nan 8.230 nan 0.000 0.434 213 C N 4.899 124.114 119.300 -0.142 0.000 2.285 213 C HA 0.532 4.992 4.460 0.000 0.000 0.335 213 C C 0.094 175.014 174.990 -0.117 0.000 1.267 213 C CA -0.996 57.934 59.018 -0.147 0.000 1.762 213 C CB 0.518 28.198 27.740 -0.100 0.000 2.365 213 C HN 0.546 nan 8.230 nan 0.000 0.527 214 V N 5.916 125.736 119.914 -0.156 0.000 2.293 214 V HA 0.319 4.439 4.120 0.000 0.000 0.275 214 V C -0.323 175.828 176.094 0.095 0.000 1.021 214 V CA -0.264 62.016 62.300 -0.034 0.000 0.815 214 V CB 0.671 32.473 31.823 -0.034 0.000 1.025 214 V HN 0.581 nan 8.190 nan 0.000 0.448 215 L N 4.312 125.601 121.223 0.109 0.000 2.307 215 L HA 0.741 5.081 4.340 0.000 0.000 0.282 215 L C 0.987 177.949 176.870 0.154 0.000 1.051 215 L CA 0.496 55.431 54.840 0.158 0.000 0.804 215 L CB 1.287 43.423 42.059 0.128 0.000 1.197 215 L HN 0.635 nan 8.230 nan 0.000 0.431 216 G N 1.680 110.573 108.800 0.154 0.000 2.508 216 G HA2 0.357 4.317 3.960 0.000 0.000 0.278 216 G HA3 0.357 4.317 3.960 0.000 0.000 0.278 216 G C -0.579 174.372 174.900 0.086 0.000 1.389 216 G CA -0.707 44.451 45.100 0.097 0.000 1.050 216 G HN 0.551 nan 8.290 nan 0.000 0.522 217 L N 0.355 121.601 121.223 0.039 0.000 2.513 217 L HA 0.268 4.608 4.340 0.000 0.000 0.272 217 L C -0.397 176.513 176.870 0.066 0.000 1.187 217 L CA 0.125 54.981 54.840 0.028 0.000 0.895 217 L CB -0.021 42.035 42.059 -0.005 0.000 1.147 217 L HN 0.138 nan 8.230 nan 0.000 0.483 218 I N 4.717 125.329 120.570 0.070 0.000 2.530 218 I HA 0.236 4.406 4.170 0.000 0.000 0.297 218 I C 0.082 176.232 176.117 0.055 0.000 1.011 218 I CA -0.618 60.736 61.300 0.089 0.000 1.107 218 I CB 1.614 39.668 38.000 0.090 0.000 1.285 218 I HN 0.636 nan 8.210 nan 0.000 0.436 219 D N 2.592 123.027 120.400 0.057 0.000 2.663 219 D HA -0.033 4.607 4.640 0.000 0.000 0.243 219 D C 0.595 176.914 176.300 0.031 0.000 1.218 219 D CA -0.262 53.762 54.000 0.039 0.000 0.846 219 D CB -0.604 40.221 40.800 0.042 0.000 1.014 219 D HN 0.579 nan 8.370 nan 0.000 0.476 220 T N -3.110 111.461 114.554 0.028 0.000 2.900 220 T HA 0.066 4.416 4.350 0.000 0.000 0.307 220 T C 1.095 175.803 174.700 0.014 0.000 1.065 220 T CA -0.437 61.676 62.100 0.021 0.000 1.105 220 T CB 1.660 70.540 68.868 0.020 0.000 0.979 220 T HN 0.098 nan 8.240 nan 0.000 0.544 221 E N 1.009 121.216 120.200 0.011 0.000 2.106 221 E HA -0.100 4.250 4.350 0.000 0.000 0.192 221 E C 2.224 178.825 176.600 0.003 0.000 0.984 221 E CA 1.393 57.797 56.400 0.007 0.000 0.806 221 E CB -0.314 29.390 29.700 0.007 0.000 0.750 221 E HN 0.783 nan 8.360 nan 0.000 0.458 222 T N 0.854 115.410 114.554 0.003 0.000 2.788 222 T HA -0.129 4.221 4.350 0.000 0.000 0.268 222 T C 1.920 176.614 174.700 -0.009 0.000 1.044 222 T CA 1.226 63.326 62.100 -0.000 0.000 1.139 222 T CB -0.066 68.806 68.868 0.006 0.000 0.867 222 T HN 0.218 nan 8.240 nan 0.000 0.454 223 A N 1.226 124.042 122.820 -0.008 0.000 1.935 223 A HA 0.110 4.430 4.320 0.000 0.000 0.214 223 A C 2.241 179.812 177.584 -0.022 0.000 1.178 223 A CA 0.781 52.805 52.037 -0.022 0.000 0.640 223 A CB -0.388 18.605 19.000 -0.012 0.000 0.825 223 A HN 0.246 nan 8.150 nan 0.000 0.447 224 M N 0.437 120.032 119.600 -0.009 0.000 2.117 224 M HA -0.114 4.366 4.480 0.000 0.000 0.262 224 M C 1.852 178.146 176.300 -0.011 0.000 1.065 224 M CA 1.502 56.797 55.300 -0.008 0.000 1.114 224 M CB -1.249 31.352 32.600 0.000 0.000 1.361 224 M HN 0.376 nan 8.290 nan 0.000 0.408 225 K N -0.074 120.320 120.400 -0.010 0.000 2.097 225 K HA -0.074 4.247 4.320 0.000 0.000 0.206 225 K C 2.073 178.662 176.600 -0.018 0.000 1.049 225 K CA 1.473 57.754 56.287 -0.011 0.000 0.933 225 K CB -0.261 32.235 32.500 -0.008 0.000 0.717 225 K HN 0.313 nan 8.250 nan 0.000 0.442 226 A N 1.255 124.059 122.820 -0.026 0.000 1.930 226 A HA -0.113 4.207 4.320 0.000 0.000 0.217 226 A C 2.221 179.780 177.584 -0.042 0.000 1.175 226 A CA 1.749 53.762 52.037 -0.040 0.000 0.627 226 A CB -0.503 18.460 19.000 -0.062 0.000 0.815 226 A HN 0.218 nan 8.150 nan 0.000 0.443 227 V N -2.619 117.271 119.914 -0.041 0.000 3.649 227 V HA 0.184 4.304 4.120 0.000 0.000 0.275 227 V C 1.037 177.117 176.094 -0.023 0.000 1.281 227 V CA 0.450 62.726 62.300 -0.039 0.000 1.143 227 V CB -1.113 30.683 31.823 -0.045 0.000 0.892 227 V HN 0.357 nan 8.190 nan 0.000 0.441 228 S N 1.691 117.380 115.700 -0.018 0.000 2.596 228 S HA 0.383 4.853 4.470 0.000 0.000 0.298 228 S C 1.563 176.158 174.600 -0.008 0.000 1.255 228 S CA 0.998 59.192 58.200 -0.011 0.000 1.083 228 S CB -0.398 62.797 63.200 -0.009 0.000 0.837 228 S HN 2.050 nan 8.310 nan 0.000 0.499 229 G N 4.057 112.853 108.800 -0.006 0.000 2.168 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 229 G C 0.494 175.392 174.900 -0.002 0.000 0.977 229 G CA 0.753 45.852 45.100 -0.003 0.000 0.659 229 G HN 0.740 nan 8.290 nan 0.000 0.533 230 I N -1.729 118.838 120.570 -0.005 0.000 3.878 230 I HA 0.276 4.446 4.170 0.000 0.000 0.273 230 I C 0.449 176.566 176.117 -0.001 0.000 1.165 230 I CA 0.140 61.439 61.300 -0.002 0.000 1.360 230 I CB 0.694 38.690 38.000 -0.006 0.000 1.539 230 I HN -0.015 nan 8.210 nan 0.000 0.447 231 V N 1.966 121.874 119.914 -0.010 0.000 2.487 231 V HA 0.332 4.452 4.120 0.000 0.000 0.298 231 V C -1.065 175.024 176.094 -0.009 0.000 1.028 231 V CA -0.576 61.718 62.300 -0.009 0.000 0.860 231 V CB 1.616 33.422 31.823 -0.029 0.000 0.991 231 V HN 0.257 nan 8.190 nan 0.000 0.427 232 N N 3.629 122.330 118.700 0.001 0.000 2.501 232 N HA 0.743 5.483 4.740 0.000 0.000 0.245 232 N C -0.622 174.891 175.510 0.004 0.000 0.974 232 N CA 0.129 53.180 53.050 0.002 0.000 0.941 232 N CB 1.339 39.829 38.487 0.006 0.000 1.122 232 N HN 0.982 nan 8.380 nan 0.000 0.507 233 A N 2.544 125.364 122.820 -0.001 0.000 2.610 233 A HA 0.454 4.774 4.320 0.000 0.000 0.291 233 A C -1.296 176.288 177.584 -0.000 0.000 1.086 233 A CA -0.770 51.268 52.037 0.001 0.000 0.677 233 A CB 1.105 20.102 19.000 -0.004 0.000 1.278 233 A HN 0.580 nan 8.150 nan 0.000 0.414 234 Q N 0.704 120.504 119.800 0.001 0.000 2.295 234 Q HA 0.519 4.859 4.340 0.000 0.000 0.259 234 Q C 0.265 176.269 176.000 0.006 0.000 0.976 234 Q CA -0.130 55.675 55.803 0.003 0.000 0.923 234 Q CB 1.511 30.249 28.738 0.000 0.000 1.185 234 Q HN 0.905 nan 8.270 nan 0.000 0.410 235 A N 2.608 125.436 122.820 0.014 0.000 2.351 235 A HA 0.465 4.785 4.320 0.000 0.000 0.257 235 A C -0.147 177.464 177.584 0.045 0.000 1.087 235 A CA -0.365 51.689 52.037 0.028 0.000 0.798 235 A CB 0.843 19.861 19.000 0.029 0.000 1.033 235 A HN 0.655 nan 8.150 nan 0.000 0.488 236 S N 1.645 117.394 115.700 0.083 0.000 2.651 236 S HA 0.646 5.116 4.470 0.000 0.000 0.291 236 S C -2.636 172.064 174.600 0.165 0.000 1.141 236 S CA -1.063 57.219 58.200 0.137 0.000 1.027 236 S CB 1.228 64.565 63.200 0.228 0.000 1.043 236 S HN 0.653 nan 8.310 nan 0.000 0.530 237 P HA 0.178 nan 4.420 nan 0.000 0.276 237 P C 0.163 177.528 177.300 0.109 0.000 1.235 237 P CA -0.399 62.776 63.100 0.124 0.000 0.772 237 P CB 0.588 32.355 31.700 0.112 0.000 0.871 238 K N 2.625 123.067 120.400 0.070 0.000 2.097 238 K HA -0.190 4.130 4.320 0.000 0.000 0.206 238 K C 1.071 177.691 176.600 0.033 0.000 1.049 238 K CA 1.490 57.800 56.287 0.037 0.000 0.933 238 K CB -0.390 32.131 32.500 0.035 0.000 0.717 238 K HN 0.166 nan 8.250 nan 0.000 0.442 239 E N 1.534 121.778 120.200 0.074 0.000 2.051 239 E HA -0.195 4.155 4.350 0.000 0.000 0.192 239 E C 1.979 178.668 176.600 0.148 0.000 0.991 239 E CA 1.630 58.119 56.400 0.149 0.000 0.799 239 E CB -0.087 29.689 29.700 0.126 0.000 0.748 239 E HN 0.558 nan 8.360 nan 0.000 0.449 240 E N -0.348 119.878 120.200 0.042 0.000 2.274 240 E HA -0.159 4.191 4.350 0.000 0.000 0.194 240 E C 1.779 178.166 176.600 -0.354 0.000 0.996 240 E CA 0.824 57.190 56.400 -0.057 0.000 0.840 240 E CB -0.061 29.689 29.700 0.083 0.000 0.772 240 E HN 0.316 nan 8.360 nan 0.000 0.491 241 C N -0.060 118.983 119.300 -0.428 0.000 2.476 241 C HA 0.113 4.573 4.460 0.000 0.000 0.278 241 C C 2.853 177.604 174.990 -0.399 0.000 1.274 241 C CA 1.141 59.724 59.018 -0.725 0.000 1.713 241 C CB -0.996 26.501 27.740 -0.405 0.000 2.039 241 C HN 0.605 nan 8.230 nan 0.000 0.484 242 A N 0.104 122.814 122.820 -0.184 0.000 1.908 242 A HA -0.150 4.170 4.320 0.000 0.000 0.218 242 A C 2.053 179.502 177.584 -0.225 0.000 1.181 242 A CA 2.032 54.015 52.037 -0.090 0.000 0.627 242 A CB -0.777 18.305 19.000 0.137 0.000 0.818 242 A HN 0.611 nan 8.150 nan 0.000 0.445 243 L N -0.384 120.586 121.223 -0.423 0.000 2.072 243 L HA -0.060 4.280 4.340 0.000 0.000 0.205 243 L C 2.218 178.829 176.870 -0.432 0.000 1.079 243 L CA 1.999 56.469 54.840 -0.617 0.000 0.752 243 L CB -0.712 40.891 42.059 -0.760 0.000 0.906 243 L HN 0.339 nan 8.230 nan 0.000 0.436 244 E N 0.151 120.135 120.200 -0.361 0.000 2.070 244 E HA -0.273 4.077 4.350 0.000 0.000 0.197 244 E C 2.297 178.748 176.600 -0.249 0.000 1.004 244 E CA 2.110 58.343 56.400 -0.278 0.000 0.805 244 E CB -0.519 29.009 29.700 -0.287 0.000 0.744 244 E HN 0.578 nan 8.360 nan 0.000 0.451 245 I N 0.806 121.229 120.570 -0.245 0.000 2.226 245 I HA -0.262 3.908 4.170 0.000 0.000 0.245 245 I C 2.480 178.479 176.117 -0.197 0.000 1.100 245 I CA 0.929 62.118 61.300 -0.184 0.000 1.374 245 I CB -0.249 37.660 38.000 -0.152 0.000 1.057 245 I HN 0.041 nan 8.210 nan 0.000 0.413 246 I N 0.507 120.926 120.570 -0.251 0.000 2.252 246 I HA -0.268 3.902 4.170 0.000 0.000 0.245 246 I C 2.442 178.325 176.117 -0.390 0.000 1.102 246 I CA 1.458 62.599 61.300 -0.265 0.000 1.385 246 I CB -0.365 37.468 38.000 -0.279 0.000 1.064 246 I HN 0.171 nan 8.210 nan 0.000 0.414 247 K N 0.763 120.818 120.400 -0.575 0.000 2.057 247 K HA -0.080 4.240 4.320 0.000 0.000 0.206 247 K C 2.185 178.628 176.600 -0.262 0.000 1.050 247 K CA 1.417 57.276 56.287 -0.714 0.000 0.935 247 K CB -0.443 31.651 32.500 -0.677 0.000 0.715 247 K HN 0.407 nan 8.250 nan 0.000 0.439 248 G N 0.611 109.297 108.800 -0.190 0.000 2.408 248 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 248 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 248 G C 1.466 176.324 174.900 -0.070 0.000 1.150 248 G CA 1.118 46.158 45.100 -0.099 0.000 0.776 248 G HN 0.203 nan 8.290 nan 0.000 0.542 249 T N 1.553 116.055 114.554 -0.086 0.000 2.812 249 T HA 0.097 4.447 4.350 0.000 0.000 0.264 249 T C 2.802 177.495 174.700 -0.012 0.000 1.042 249 T CA 1.303 63.370 62.100 -0.054 0.000 1.140 249 T CB -0.269 68.560 68.868 -0.065 0.000 0.870 249 T HN 0.343 nan 8.240 nan 0.000 0.445 250 A N 1.221 124.045 122.820 0.006 0.000 1.969 250 A HA 0.137 4.457 4.320 0.000 0.000 0.218 250 A C 2.010 179.657 177.584 0.106 0.000 1.169 250 A CA 0.925 53.018 52.037 0.093 0.000 0.635 250 A CB -0.653 18.486 19.000 0.232 0.000 0.810 250 A HN 0.484 nan 8.150 nan 0.000 0.445 251 L N -1.133 120.143 121.223 0.089 0.000 2.645 251 L HA 0.095 4.435 4.340 0.000 0.000 0.235 251 L C 0.292 177.184 176.870 0.037 0.000 1.150 251 L CA -0.081 54.805 54.840 0.077 0.000 0.911 251 L CB -0.299 41.807 42.059 0.078 0.000 1.077 251 L HN 0.403 nan 8.230 nan 0.000 0.438 252 R N 0.235 120.749 120.500 0.023 0.000 3.416 252 R HA -0.177 4.163 4.340 0.000 0.000 0.263 252 R C -0.188 176.114 176.300 0.003 0.000 1.053 252 R CA 0.608 56.716 56.100 0.013 0.000 0.705 252 R CB -1.744 28.571 30.300 0.025 0.000 1.124 252 R HN 0.399 nan 8.270 nan 0.000 0.444 253 K N -0.275 120.118 120.400 -0.012 0.000 2.126 253 K HA 0.227 4.547 4.320 0.000 0.000 0.257 253 K C 1.064 177.641 176.600 -0.038 0.000 1.007 253 K CA -0.279 55.995 56.287 -0.022 0.000 0.928 253 K CB 0.921 33.405 32.500 -0.026 0.000 1.013 253 K HN -0.034 nan 8.250 nan 0.000 0.473 254 S N 1.140 116.814 115.700 -0.043 0.000 2.357 254 S HA -0.072 4.398 4.470 0.000 0.000 0.221 254 S C 0.071 174.621 174.600 -0.082 0.000 1.031 254 S CA 1.088 59.257 58.200 -0.052 0.000 0.982 254 S CB 0.053 63.222 63.200 -0.051 0.000 0.853 254 S HN 0.533 nan 8.310 nan 0.000 0.458 255 E N -0.027 120.107 120.200 -0.109 0.000 2.343 255 E HA 0.602 4.952 4.350 0.000 0.000 0.270 255 E C -1.679 174.767 176.600 -0.256 0.000 0.895 255 E CA -0.561 55.701 56.400 -0.230 0.000 0.767 255 E CB 2.636 32.144 29.700 -0.319 0.000 1.248 255 E HN -0.103 nan 8.360 nan 0.000 0.440 256 V N 2.547 122.254 119.914 -0.344 0.000 2.531 256 V HA 0.335 4.455 4.120 0.000 0.000 0.301 256 V C -1.412 174.481 176.094 -0.335 0.000 1.034 256 V CA -0.824 61.340 62.300 -0.226 0.000 0.865 256 V CB 0.826 32.577 31.823 -0.121 0.000 0.995 256 V HN 0.571 nan 8.190 nan 0.000 0.424 257 Y N 3.790 124.120 120.300 0.049 0.000 2.360 257 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 257 Y C -0.576 175.405 175.900 0.135 0.000 1.039 257 Y CA -0.711 57.430 58.100 0.068 0.000 1.109 257 Y CB 1.652 40.130 38.460 0.031 0.000 1.201 257 Y HN 0.645 nan 8.280 nan 0.000 0.458 258 Y N 3.052 123.435 120.300 0.138 0.000 2.344 258 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 258 Y C -1.522 174.425 175.900 0.079 0.000 1.067 258 Y CA -0.888 57.259 58.100 0.080 0.000 1.247 258 Y CB 0.886 39.364 38.460 0.030 0.000 1.113 258 Y HN 0.763 nan 8.280 nan 0.000 0.465 259 D N 2.468 122.693 120.400 -0.292 0.000 2.596 259 D HA 0.278 4.919 4.640 0.000 0.000 0.262 259 D C 0.092 176.225 176.300 -0.278 0.000 1.210 259 D CA -0.553 53.326 54.000 -0.202 0.000 0.873 259 D CB 2.118 42.897 40.800 -0.035 0.000 1.408 259 D HN 0.405 nan 8.370 nan 0.000 0.441 260 K N -0.247 120.056 120.400 -0.163 0.000 2.243 260 K HA 0.142 4.463 4.320 0.000 0.000 0.201 260 K C 0.277 176.824 176.600 -0.088 0.000 1.051 260 K CA 0.148 56.355 56.287 -0.133 0.000 0.970 260 K CB 0.096 32.552 32.500 -0.074 0.000 0.755 260 K HN 0.171 nan 8.250 nan 0.000 0.465 261 S N 1.335 116.997 115.700 -0.062 0.000 2.474 261 S HA 0.187 4.657 4.470 0.000 0.000 0.276 261 S C -2.062 172.505 174.600 -0.055 0.000 1.227 261 S CA -1.690 56.484 58.200 -0.044 0.000 1.050 261 S CB 1.123 64.310 63.200 -0.022 0.000 0.939 261 S HN 0.052 nan 8.310 nan 0.000 0.490 262 P HA 0.002 nan 4.420 nan 0.000 0.222 262 P C 0.687 177.956 177.300 -0.052 0.000 1.147 262 P CA 0.551 63.621 63.100 -0.050 0.000 0.790 262 P CB 0.103 31.780 31.700 -0.038 0.000 0.780 263 L N -1.593 119.603 121.223 -0.046 0.000 2.650 263 L HA 0.017 4.357 4.340 0.000 0.000 0.235 263 L C 1.955 178.786 176.870 -0.065 0.000 1.149 263 L CA 1.422 56.233 54.840 -0.048 0.000 0.887 263 L CB -1.551 40.488 42.059 -0.033 0.000 1.021 263 L HN -0.042 nan 8.230 nan 0.000 0.441 264 T N 0.332 114.841 114.554 -0.075 0.000 2.770 264 T HA -0.017 4.333 4.350 0.000 0.000 0.258 264 T C -0.486 174.087 174.700 -0.211 0.000 1.039 264 T CA 1.137 63.181 62.100 -0.095 0.000 1.143 264 T CB -0.792 68.044 68.868 -0.053 0.000 0.866 264 T HN 0.226 nan 8.240 nan 0.000 0.428 265 P HA 0.008 nan 4.420 nan 0.000 0.222 265 P C 1.618 178.719 177.300 -0.332 0.000 1.147 265 P CA 0.889 63.693 63.100 -0.493 0.000 0.790 265 P CB -0.455 31.064 31.700 -0.301 0.000 0.780 266 I N -3.612 116.845 120.570 -0.188 0.000 2.235 266 I HA -0.102 4.068 4.170 0.000 0.000 0.241 266 I C 2.388 178.434 176.117 -0.118 0.000 1.085 266 I CA 0.987 62.211 61.300 -0.127 0.000 1.378 266 I CB -1.338 36.615 38.000 -0.080 0.000 1.076 266 I HN -0.249 nan 8.210 nan 0.000 0.415 267 L N 0.896 122.054 121.223 -0.108 0.000 2.187 267 L HA -0.068 4.272 4.340 0.000 0.000 0.213 267 L C 1.915 178.730 176.870 -0.093 0.000 1.100 267 L CA 1.159 55.951 54.840 -0.080 0.000 0.765 267 L CB -0.195 41.829 42.059 -0.059 0.000 0.904 267 L HN 0.372 nan 8.230 nan 0.000 0.437 268 L N -1.175 119.950 121.223 -0.163 0.000 2.872 268 L HA 0.200 4.540 4.340 0.000 0.000 0.245 268 L C 1.976 178.739 176.870 -0.180 0.000 1.211 268 L CA -0.019 54.724 54.840 -0.161 0.000 1.013 268 L CB -0.153 41.787 42.059 -0.198 0.000 1.326 268 L HN 0.133 nan 8.230 nan 0.000 0.525 269 G N -0.093 108.618 108.800 -0.148 0.000 2.403 269 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 269 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 269 G C 0.920 175.802 174.900 -0.030 0.000 1.154 269 G CA 0.048 45.089 45.100 -0.097 0.000 0.784 269 G HN 0.533 nan 8.290 nan 0.000 0.538 270 N N 0.561 119.248 118.700 -0.022 0.000 2.666 270 N HA -0.137 4.603 4.740 0.000 0.000 0.274 270 N C -0.889 174.628 175.510 0.012 0.000 1.043 270 N CA 0.785 53.836 53.050 0.002 0.000 0.782 270 N CB 0.014 38.508 38.487 0.011 0.000 0.912 270 N HN 0.249 nan 8.380 nan 0.000 0.556 271 P HA -0.069 nan 4.420 nan 0.000 0.218 271 P C 1.534 178.856 177.300 0.036 0.000 1.149 271 P CA 1.593 64.703 63.100 0.016 0.000 0.817 271 P CB -0.250 31.456 31.700 0.010 0.000 0.785 272 G N 0.828 109.651 108.800 0.039 0.000 2.442 272 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 272 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 272 G C 1.893 176.832 174.900 0.065 0.000 1.141 272 G CA 0.980 46.113 45.100 0.055 0.000 0.763 272 G HN 0.303 nan 8.290 nan 0.000 0.554 273 R N 0.400 120.931 120.500 0.052 0.000 2.081 273 R HA -0.057 4.283 4.340 0.000 0.000 0.235 273 R C 2.504 178.838 176.300 0.057 0.000 1.131 273 R CA 1.431 57.563 56.100 0.053 0.000 0.960 273 R CB -0.150 30.173 30.300 0.039 0.000 0.856 273 R HN 0.119 nan 8.270 nan 0.000 0.436 274 K N 0.803 121.229 120.400 0.044 0.000 2.001 274 K HA -0.180 4.140 4.320 0.000 0.000 0.214 274 K C 2.181 178.826 176.600 0.075 0.000 1.050 274 K CA 1.939 58.245 56.287 0.031 0.000 0.934 274 K CB -0.580 31.922 32.500 0.003 0.000 0.718 274 K HN 0.334 nan 8.250 nan 0.000 0.443 275 I N 1.110 121.747 120.570 0.112 0.000 2.163 275 I HA -0.296 3.874 4.170 0.000 0.000 0.243 275 I C 2.695 178.981 176.117 0.283 0.000 1.085 275 I CA 1.172 62.607 61.300 0.224 0.000 1.347 275 I CB -0.331 37.812 38.000 0.238 0.000 1.044 275 I HN 0.122 nan 8.210 nan 0.000 0.408 276 M N 0.145 119.862 119.600 0.194 0.000 2.106 276 M HA -0.250 4.230 4.480 0.000 0.000 0.259 276 M C 2.215 178.604 176.300 0.147 0.000 1.068 276 M CA 1.976 57.380 55.300 0.173 0.000 1.100 276 M CB -0.892 31.782 32.600 0.125 0.000 1.351 276 M HN 0.305 nan 8.290 nan 0.000 0.404 277 E N -0.776 119.491 120.200 0.112 0.000 2.107 277 E HA -0.171 4.180 4.350 0.000 0.000 0.191 277 E C 1.751 178.380 176.600 0.049 0.000 0.982 277 E CA 0.783 57.226 56.400 0.070 0.000 0.809 277 E CB -0.199 29.524 29.700 0.038 0.000 0.756 277 E HN 0.329 nan 8.360 nan 0.000 0.459 278 F N 0.993 120.869 119.950 -0.123 0.000 2.043 278 F HA -0.234 4.293 4.527 0.000 0.000 0.297 278 F C 1.705 177.332 175.800 -0.289 0.000 1.121 278 F CA 1.503 59.339 58.000 -0.273 0.000 1.199 278 F CB -0.534 38.204 39.000 -0.437 0.000 0.968 278 F HN -0.065 nan 8.300 nan 0.000 0.478 279 F N -0.002 119.743 119.950 -0.343 0.000 2.502 279 F HA -0.029 4.498 4.527 0.000 0.000 0.298 279 F C 2.662 178.217 175.800 -0.409 0.000 1.111 279 F CA 1.182 58.883 58.000 -0.498 0.000 1.445 279 F CB -1.055 37.769 39.000 -0.293 0.000 1.081 279 F HN -0.073 nan 8.300 nan 0.000 0.558 280 S N -0.169 115.470 115.700 -0.102 0.000 2.522 280 S HA 0.036 4.506 4.470 0.000 0.000 0.227 280 S C 2.001 176.641 174.600 0.068 0.000 0.986 280 S CA 0.282 58.437 58.200 -0.076 0.000 0.929 280 S CB -0.240 63.048 63.200 0.147 0.000 0.769 280 S HN 0.286 nan 8.310 nan 0.000 0.529 281 L N 0.930 122.154 121.223 0.002 0.000 2.456 281 L HA 0.008 4.348 4.340 0.000 0.000 0.224 281 L C 2.321 179.262 176.870 0.118 0.000 1.148 281 L CA 0.549 55.449 54.840 0.099 0.000 0.825 281 L CB -0.375 41.641 42.059 -0.072 0.000 0.937 281 L HN 0.196 nan 8.230 nan 0.000 0.450 282 R N -0.630 119.823 120.500 -0.078 0.000 2.148 282 R HA -0.124 4.216 4.340 0.000 0.000 0.227 282 R C 1.931 178.239 176.300 0.013 0.000 1.103 282 R CA 1.042 57.089 56.100 -0.088 0.000 0.983 282 R CB -0.394 29.786 30.300 -0.200 0.000 0.874 282 R HN 0.349 nan 8.270 nan 0.000 0.451 283 Y N -0.441 119.916 120.300 0.095 0.000 2.373 283 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 283 Y C 0.705 176.571 175.900 -0.056 0.000 1.129 283 Y CA -0.268 57.820 58.100 -0.020 0.000 1.226 283 Y CB -0.681 37.706 38.460 -0.123 0.000 1.000 283 Y HN -0.087 nan 8.280 nan 0.000 0.549 284 Y N 0.861 121.288 120.300 0.210 0.000 2.336 284 Y HA 0.079 4.629 4.550 0.000 0.000 0.331 284 Y C 0.980 176.951 175.900 0.119 0.000 1.211 284 Y CA -0.897 57.312 58.100 0.180 0.000 1.346 284 Y CB 0.244 38.876 38.460 0.286 0.000 1.271 284 Y HN -0.073 nan 8.280 nan 0.000 0.538 285 N N 3.060 121.878 118.700 0.196 0.000 2.431 285 N HA -0.058 4.682 4.740 0.000 0.000 0.265 285 N C 0.957 176.526 175.510 0.099 0.000 1.184 285 N CA 0.207 53.316 53.050 0.100 0.000 0.943 285 N CB 0.660 39.162 38.487 0.026 0.000 1.080 285 N HN 0.746 nan 8.380 nan 0.000 0.477 286 K N 3.000 123.466 120.400 0.110 0.000 2.218 286 K HA -0.168 4.152 4.320 0.000 0.000 0.205 286 K C 0.376 177.009 176.600 0.055 0.000 1.046 286 K CA 1.354 57.718 56.287 0.129 0.000 0.933 286 K CB 0.257 32.816 32.500 0.099 0.000 0.728 286 K HN 0.540 nan 8.250 nan 0.000 0.454 287 D N 0.339 120.730 120.400 -0.014 0.000 2.219 287 D HA -0.143 4.497 4.640 0.000 0.000 0.205 287 D C 1.632 177.830 176.300 -0.170 0.000 0.970 287 D CA 0.819 54.784 54.000 -0.058 0.000 0.851 287 D CB 0.017 40.790 40.800 -0.046 0.000 0.943 287 D HN 0.245 nan 8.370 nan 0.000 0.488 288 M N -0.106 119.276 119.600 -0.363 0.000 2.530 288 M HA -0.047 4.433 4.480 0.000 0.000 0.261 288 M C 0.097 175.854 176.300 -0.904 0.000 1.067 288 M CA 0.833 55.708 55.300 -0.708 0.000 1.071 288 M CB -0.694 31.291 32.600 -1.026 0.000 1.405 288 M HN -0.125 nan 8.290 nan 0.000 0.478 289 F N 0.000 119.957 119.950 0.012 0.000 2.286 289 F HA 0.000 4.527 4.527 0.000 0.000 0.279 289 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 289 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574