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 2pyy_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLLVATRVIP PFVLSNXXXL SGFSIDLWRS IATQIGIESK LIEYSSVPEL DATA SEQUENCE ISAIKDNKVN LGIAAISITA EREQNFDFSL PIFASGLQIM VRNXXXGDIR DATA SEQUENCE SIDDLPGKVV ATTAGSTAAT YLREHHISVL EVPKIEEAYK ALQTKKADAV DATA SEQUENCE VFDAPVLLFY AANEGKGKVE IVGSILREES YGIILPNNSP YRKPINQALL DATA SEQUENCE NLKENGTYQS LYDKWFDPKN SLE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.311 177.300 0.019 0.000 1.155 4 P CA 0.000 63.115 63.100 0.025 0.000 0.800 4 P CB 0.000 31.715 31.700 0.024 0.000 0.726 5 L N 2.013 123.238 121.223 0.004 0.000 2.514 5 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 5 L C 0.261 177.125 176.870 -0.010 0.000 1.223 5 L CA -0.354 54.469 54.840 -0.029 0.000 0.864 5 L CB 0.185 42.180 42.059 -0.106 0.000 1.118 5 L HN 0.308 nan 8.230 nan 0.000 0.494 6 L N 4.545 125.752 121.223 -0.026 0.000 2.260 6 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 6 L C -0.109 176.718 176.870 -0.072 0.000 1.057 6 L CA 0.266 55.092 54.840 -0.023 0.000 0.811 6 L CB 1.266 43.326 42.059 0.001 0.000 1.184 6 L HN 0.193 nan 8.230 nan 0.000 0.429 7 V N 3.661 123.515 119.914 -0.100 0.000 2.384 7 V HA 0.676 4.796 4.120 -0.000 0.000 0.287 7 V C 0.428 176.439 176.094 -0.137 0.000 1.020 7 V CA -0.976 61.189 62.300 -0.224 0.000 0.850 7 V CB 1.438 33.006 31.823 -0.425 0.000 0.987 7 V HN 0.844 nan 8.190 nan 0.000 0.436 8 A N 4.224 126.986 122.820 -0.096 0.000 2.401 8 A HA 0.735 5.055 4.320 -0.000 0.000 0.259 8 A C 0.512 178.074 177.584 -0.035 0.000 1.103 8 A CA 0.146 52.224 52.037 0.067 0.000 0.789 8 A CB 0.412 19.441 19.000 0.048 0.000 1.035 8 A HN 1.023 nan 8.150 nan 0.000 0.491 9 T N 0.069 114.636 114.554 0.022 0.000 2.901 9 T HA 0.778 5.128 4.350 -0.000 0.000 0.293 9 T C -0.660 174.041 174.700 0.003 0.000 1.084 9 T CA -0.940 61.136 62.100 -0.041 0.000 1.008 9 T CB 1.675 70.499 68.868 -0.072 0.000 1.170 9 T HN 0.775 nan 8.240 nan 0.000 0.509 10 R N 1.592 122.074 120.500 -0.030 0.000 2.564 10 R HA 0.484 4.824 4.340 -0.000 0.000 0.284 10 R C -1.562 174.720 176.300 -0.031 0.000 1.031 10 R CA -0.619 55.471 56.100 -0.018 0.000 0.904 10 R CB 2.165 32.450 30.300 -0.026 0.000 1.199 10 R HN 0.670 nan 8.270 nan 0.000 0.443 11 V N 6.329 126.231 119.914 -0.019 0.000 2.446 11 V HA 0.240 4.360 4.120 -0.000 0.000 0.276 11 V C 0.590 176.693 176.094 0.014 0.000 1.030 11 V CA 0.158 62.451 62.300 -0.011 0.000 1.033 11 V CB 0.404 32.223 31.823 -0.007 0.000 0.993 11 V HN 0.688 nan 8.190 nan 0.000 0.477 12 I N 7.860 128.444 120.570 0.024 0.000 2.605 12 I HA 0.362 4.532 4.170 -0.000 0.000 0.268 12 I C -2.593 173.576 176.117 0.087 0.000 1.265 12 I CA -1.374 59.976 61.300 0.082 0.000 1.049 12 I CB 2.118 40.152 38.000 0.057 0.000 1.329 12 I HN 0.445 nan 8.210 nan 0.000 0.494 13 P HA 0.236 nan 4.420 nan 0.000 0.269 13 P C -2.415 174.720 177.300 -0.275 0.000 1.209 13 P CA -1.020 61.959 63.100 -0.202 0.000 0.776 13 P CB 0.338 31.974 31.700 -0.107 0.000 0.876 14 P HA 0.098 nan 4.420 nan 0.000 0.256 14 P C 0.759 177.472 177.300 -0.979 0.000 1.384 14 P CA 0.110 62.533 63.100 -1.128 0.000 0.879 14 P CB -0.192 30.633 31.700 -1.459 0.000 1.403 15 F N 0.059 119.770 119.950 -0.398 0.000 2.149 15 F HA 0.003 4.530 4.527 -0.000 0.000 0.294 15 F C 1.347 176.943 175.800 -0.340 0.000 1.095 15 F CA 0.985 58.810 58.000 -0.291 0.000 1.276 15 F CB -0.287 38.601 39.000 -0.188 0.000 1.023 15 F HN -0.294 nan 8.300 nan 0.000 0.480 16 V N 1.603 121.448 119.914 -0.116 0.000 2.569 16 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 16 V C -0.865 175.157 176.094 -0.119 0.000 1.044 16 V CA -0.739 61.483 62.300 -0.131 0.000 0.874 16 V CB 1.968 33.754 31.823 -0.062 0.000 1.002 16 V HN -0.103 nan 8.190 nan 0.000 0.424 17 L N 3.077 124.225 121.223 -0.125 0.000 2.333 17 L HA 0.873 5.213 4.340 -0.000 0.000 0.263 17 L C -0.107 176.753 176.870 -0.017 0.000 1.014 17 L CA -0.308 54.502 54.840 -0.051 0.000 0.820 17 L CB 2.253 44.293 42.059 -0.032 0.000 1.352 17 L HN 0.642 nan 8.230 nan 0.000 0.421 18 S N 0.852 116.558 115.700 0.011 0.000 2.575 18 S HA 0.680 5.150 4.470 -0.000 0.000 0.278 18 S C -1.228 173.387 174.600 0.026 0.000 1.139 18 S CA -0.701 57.506 58.200 0.012 0.000 0.954 18 S CB 0.870 64.068 63.200 -0.002 0.000 1.054 18 S HN 0.629 nan 8.310 nan 0.000 0.483 24 S N 1.439 117.130 115.700 -0.015 0.000 2.776 24 S HA 1.015 5.485 4.470 -0.000 0.000 0.292 24 S C -0.571 173.869 174.600 -0.268 0.000 1.187 24 S CA 0.248 58.440 58.200 -0.014 0.000 0.834 24 S CB 1.918 65.211 63.200 0.155 0.000 1.199 24 S HN 1.937 nan 8.310 nan 0.000 0.514 25 G N 0.422 108.830 108.800 -0.653 0.000 2.381 25 G HA2 0.058 4.018 3.960 -0.000 0.000 0.672 25 G HA3 0.058 4.018 3.960 -0.000 0.000 0.672 25 G C -0.113 173.899 174.900 -1.480 0.000 1.324 25 G CA -0.047 44.105 45.100 -1.580 0.000 0.975 25 G HN 1.106 nan 8.290 nan 0.000 0.593 26 F N 1.076 119.960 119.950 -1.777 0.000 2.069 26 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 26 F C 2.747 178.395 175.800 -0.254 0.000 1.113 26 F CA 3.000 60.458 58.000 -0.903 0.000 1.214 26 F CB -0.264 38.455 39.000 -0.467 0.000 0.978 26 F HN 0.410 nan 8.300 nan 0.000 0.474 27 S N 0.908 116.546 115.700 -0.104 0.000 2.383 27 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 27 S C 2.053 176.611 174.600 -0.069 0.000 1.026 27 S CA 1.162 59.334 58.200 -0.046 0.000 0.981 27 S CB -0.394 62.878 63.200 0.119 0.000 0.818 27 S HN 0.295 nan 8.310 nan 0.000 0.472 28 I N 2.572 123.077 120.570 -0.109 0.000 2.163 28 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 28 I C 1.895 178.010 176.117 -0.004 0.000 1.085 28 I CA 1.481 62.766 61.300 -0.025 0.000 1.347 28 I CB -1.411 36.550 38.000 -0.064 0.000 1.044 28 I HN 0.211 nan 8.210 nan 0.000 0.408 29 D N 0.458 120.809 120.400 -0.081 0.000 2.117 29 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 29 D C 2.182 178.430 176.300 -0.088 0.000 0.982 29 D CA 0.793 54.775 54.000 -0.029 0.000 0.828 29 D CB -0.298 40.549 40.800 0.079 0.000 0.967 29 D HN 0.176 nan 8.370 nan 0.000 0.464 30 L N 0.444 121.538 121.223 -0.215 0.000 2.017 30 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 30 L C 2.126 178.993 176.870 -0.005 0.000 1.073 30 L CA 1.576 56.312 54.840 -0.173 0.000 0.745 30 L CB -0.663 41.197 42.059 -0.332 0.000 0.894 30 L HN 0.242 nan 8.230 nan 0.000 0.432 31 W N 0.832 122.078 121.300 -0.091 0.000 2.358 31 W HA -0.260 4.400 4.660 0.000 0.000 0.303 31 W C 2.573 179.073 176.519 -0.032 0.000 1.208 31 W CA 1.798 59.118 57.345 -0.042 0.000 1.274 31 W CB -0.205 29.230 29.460 -0.043 0.000 1.138 31 W HN 0.252 nan 8.180 nan 0.000 0.515 32 R N 0.652 121.033 120.500 -0.199 0.000 2.091 32 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 32 R C 2.315 178.446 176.300 -0.282 0.000 1.136 32 R CA 2.335 58.281 56.100 -0.257 0.000 0.959 32 R CB -0.602 29.656 30.300 -0.071 0.000 0.856 32 R HN 0.042 nan 8.270 nan 0.000 0.437 33 S N 0.739 116.326 115.700 -0.189 0.000 2.368 33 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 33 S C 1.945 176.428 174.600 -0.194 0.000 1.029 33 S CA 1.299 59.415 58.200 -0.140 0.000 0.988 33 S CB -0.176 62.988 63.200 -0.061 0.000 0.838 33 S HN 0.307 nan 8.310 nan 0.000 0.462 34 I N 1.807 122.220 120.570 -0.262 0.000 2.226 34 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 34 I C 2.728 178.580 176.117 -0.442 0.000 1.100 34 I CA 1.203 62.332 61.300 -0.286 0.000 1.374 34 I CB -0.510 37.335 38.000 -0.257 0.000 1.057 34 I HN 0.276 nan 8.210 nan 0.000 0.413 35 A N 0.933 123.292 122.820 -0.769 0.000 1.898 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 35 A C 2.457 179.843 177.584 -0.328 0.000 1.181 35 A CA 2.310 53.936 52.037 -0.685 0.000 0.620 35 A CB -1.189 17.262 19.000 -0.916 0.000 0.819 35 A HN 0.522 nan 8.150 nan 0.000 0.442 36 T N -2.205 112.189 114.554 -0.268 0.000 2.788 36 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 36 T C 1.952 176.587 174.700 -0.108 0.000 1.044 36 T CA 1.532 63.543 62.100 -0.149 0.000 1.139 36 T CB -0.405 68.394 68.868 -0.115 0.000 0.867 36 T HN 0.539 nan 8.240 nan 0.000 0.454 37 Q N 0.419 120.150 119.800 -0.115 0.000 2.167 37 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 37 Q C 2.196 178.164 176.000 -0.055 0.000 0.970 37 Q CA 1.015 56.776 55.803 -0.069 0.000 0.855 37 Q CB -0.208 28.497 28.738 -0.056 0.000 0.911 37 Q HN 0.654 nan 8.270 nan 0.000 0.438 38 I N -1.069 119.455 120.570 -0.078 0.000 2.876 38 I HA 0.019 4.189 4.170 -0.000 0.000 0.264 38 I C 1.220 177.325 176.117 -0.019 0.000 1.204 38 I CA 0.757 62.036 61.300 -0.035 0.000 1.485 38 I CB 0.251 38.232 38.000 -0.033 0.000 1.103 38 I HN 0.426 nan 8.210 nan 0.000 0.446 39 G N 1.769 110.543 108.800 -0.043 0.000 2.131 39 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 39 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 39 G C 0.242 175.131 174.900 -0.017 0.000 0.990 39 G CA -0.090 44.996 45.100 -0.023 0.000 0.671 39 G HN 0.296 nan 8.290 nan 0.000 0.521 40 I N 0.485 121.028 120.570 -0.046 0.000 2.437 40 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 40 I C -0.295 175.792 176.117 -0.049 0.000 0.984 40 I CA -0.547 60.733 61.300 -0.034 0.000 1.214 40 I CB 1.283 39.258 38.000 -0.042 0.000 1.365 40 I HN 0.234 nan 8.210 nan 0.000 0.469 41 E N 4.991 125.186 120.200 -0.008 0.000 2.207 41 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 41 E C -0.932 175.698 176.600 0.049 0.000 0.927 41 E CA -0.647 55.758 56.400 0.008 0.000 0.799 41 E CB 1.957 31.663 29.700 0.010 0.000 1.172 41 E HN 0.721 nan 8.360 nan 0.000 0.404 42 S N 1.780 117.534 115.700 0.089 0.000 2.618 42 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 42 S C -0.965 173.694 174.600 0.098 0.000 1.138 42 S CA -1.096 57.185 58.200 0.134 0.000 0.844 42 S CB 1.965 65.361 63.200 0.327 0.000 1.127 42 S HN 0.400 nan 8.310 nan 0.000 0.474 43 K N 1.518 121.956 120.400 0.063 0.000 2.413 43 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 43 K C -1.337 175.267 176.600 0.008 0.000 0.946 43 K CA -0.730 55.576 56.287 0.031 0.000 0.823 43 K CB 0.846 33.354 32.500 0.013 0.000 1.109 43 K HN 0.727 nan 8.250 nan 0.000 0.427 44 L N 6.237 127.461 121.223 0.001 0.000 2.319 44 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 44 L C -0.103 176.729 176.870 -0.063 0.000 1.099 44 L CA -0.532 54.287 54.840 -0.036 0.000 0.828 44 L CB 0.604 42.648 42.059 -0.024 0.000 1.150 44 L HN 0.531 nan 8.230 nan 0.000 0.442 45 I N 3.013 123.534 120.570 -0.081 0.000 2.355 45 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 45 I C 0.242 176.190 176.117 -0.281 0.000 0.999 45 I CA -0.463 60.734 61.300 -0.171 0.000 1.163 45 I CB 1.867 39.792 38.000 -0.126 0.000 1.316 45 I HN 0.649 nan 8.210 nan 0.000 0.454 46 E N 5.881 125.876 120.200 -0.342 0.000 2.338 46 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 46 E C -1.665 174.591 176.600 -0.572 0.000 1.029 46 E CA -0.138 56.077 56.400 -0.307 0.000 0.872 46 E CB 0.770 30.356 29.700 -0.190 0.000 1.015 46 E HN 0.384 nan 8.360 nan 0.000 0.417 47 Y N 1.646 121.907 120.300 -0.065 0.000 2.536 47 Y HA 0.168 4.718 4.550 -0.000 0.000 0.347 47 Y C 0.991 176.857 175.900 -0.057 0.000 1.000 47 Y CA -0.671 57.391 58.100 -0.063 0.000 1.051 47 Y CB 2.098 40.513 38.460 -0.076 0.000 1.259 47 Y HN 0.538 nan 8.280 nan 0.000 0.468 48 S N 0.317 116.081 115.700 0.107 0.000 2.527 48 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 48 S C 0.074 174.688 174.600 0.023 0.000 0.985 48 S CA 0.777 58.998 58.200 0.036 0.000 0.921 48 S CB -0.246 62.965 63.200 0.018 0.000 0.772 48 S HN 0.683 nan 8.310 nan 0.000 0.529 49 S N -1.664 114.056 115.700 0.034 0.000 2.615 49 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 49 S C 0.593 175.180 174.600 -0.021 0.000 1.161 49 S CA -0.477 57.724 58.200 0.002 0.000 0.817 49 S CB 1.041 64.236 63.200 -0.009 0.000 1.131 49 S HN -0.109 nan 8.310 nan 0.000 0.467 50 V N 1.985 121.878 119.914 -0.036 0.000 2.295 50 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 50 V C -0.585 175.443 176.094 -0.109 0.000 1.049 50 V CA 1.988 64.244 62.300 -0.074 0.000 1.024 50 V CB -1.638 30.151 31.823 -0.057 0.000 0.648 50 V HN 0.847 nan 8.190 nan 0.000 0.447 51 P HA -0.190 nan 4.420 nan 0.000 0.218 51 P C 1.541 178.763 177.300 -0.131 0.000 1.149 51 P CA 1.514 64.555 63.100 -0.099 0.000 0.817 51 P CB 0.119 31.788 31.700 -0.052 0.000 0.785 52 E N -0.308 119.830 120.200 -0.104 0.000 2.110 52 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 52 E C 2.124 178.530 176.600 -0.324 0.000 0.988 52 E CA 0.517 56.846 56.400 -0.119 0.000 0.804 52 E CB -0.457 29.246 29.700 0.004 0.000 0.745 52 E HN 0.130 nan 8.360 nan 0.000 0.458 53 L N 0.553 121.587 121.223 -0.316 0.000 2.056 53 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 53 L C 2.054 178.633 176.870 -0.486 0.000 1.078 53 L CA 0.859 55.397 54.840 -0.504 0.000 0.749 53 L CB -0.128 41.783 42.059 -0.247 0.000 0.901 53 L HN 0.155 nan 8.230 nan 0.000 0.433 54 I N 0.309 120.643 120.570 -0.394 0.000 2.163 54 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 54 I C 2.861 178.736 176.117 -0.402 0.000 1.085 54 I CA 1.775 62.771 61.300 -0.506 0.000 1.347 54 I CB -1.773 35.921 38.000 -0.509 0.000 1.044 54 I HN 0.466 nan 8.210 nan 0.000 0.408 55 S N 1.527 117.064 115.700 -0.271 0.000 2.399 55 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 55 S C 2.230 176.727 174.600 -0.173 0.000 1.022 55 S CA 1.013 59.121 58.200 -0.153 0.000 0.983 55 S CB -0.773 62.361 63.200 -0.110 0.000 0.803 55 S HN 0.424 nan 8.310 nan 0.000 0.480 56 A N 2.154 124.774 122.820 -0.333 0.000 1.933 56 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 56 A C 2.223 179.696 177.584 -0.186 0.000 1.175 56 A CA 1.359 53.202 52.037 -0.323 0.000 0.628 56 A CB -0.643 17.925 19.000 -0.720 0.000 0.814 56 A HN 0.500 nan 8.150 nan 0.000 0.444 57 I N -0.166 120.278 120.570 -0.210 0.000 2.163 57 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 57 I C 2.415 178.575 176.117 0.071 0.000 1.081 57 I CA 1.954 63.199 61.300 -0.092 0.000 1.353 57 I CB -1.124 36.769 38.000 -0.178 0.000 1.054 57 I HN 0.437 nan 8.210 nan 0.000 0.407 58 K N 0.978 121.476 120.400 0.163 0.000 2.044 58 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 58 K C 0.895 177.545 176.600 0.084 0.000 1.049 58 K CA 1.831 58.271 56.287 0.255 0.000 0.927 58 K CB 0.015 32.693 32.500 0.297 0.000 0.713 58 K HN 0.246 nan 8.250 nan 0.000 0.443 59 D N 0.768 121.187 120.400 0.032 0.000 2.352 59 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 59 D C -0.635 175.670 176.300 0.010 0.000 1.148 59 D CA 0.216 54.224 54.000 0.013 0.000 0.844 59 D CB -0.454 40.346 40.800 0.001 0.000 0.933 59 D HN 0.322 nan 8.370 nan 0.000 0.507 60 N N 0.516 119.225 118.700 0.015 0.000 2.727 60 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 60 N C 0.688 176.206 175.510 0.013 0.000 1.048 60 N CA 0.234 53.293 53.050 0.015 0.000 0.714 60 N CB -0.448 38.049 38.487 0.018 0.000 0.959 60 N HN 0.257 nan 8.380 nan 0.000 0.544 61 K N -0.015 120.386 120.400 0.002 0.000 2.379 61 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 61 K C 0.615 177.232 176.600 0.030 0.000 1.031 61 K CA 0.664 56.964 56.287 0.021 0.000 1.037 61 K CB 0.706 33.225 32.500 0.033 0.000 0.824 61 K HN 0.286 nan 8.250 nan 0.000 0.516 62 V N -3.017 116.897 119.914 0.000 0.000 3.159 62 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 62 V C -0.135 175.945 176.094 -0.023 0.000 1.190 62 V CA -1.126 61.170 62.300 -0.007 0.000 1.037 62 V CB 1.920 33.732 31.823 -0.018 0.000 1.060 62 V HN -0.088 nan 8.190 nan 0.000 0.437 63 N N 0.815 119.492 118.700 -0.038 0.000 2.392 63 N HA 0.276 5.016 4.740 -0.000 0.000 0.177 63 N C -0.026 175.453 175.510 -0.052 0.000 1.066 63 N CA 1.379 54.418 53.050 -0.019 0.000 0.895 63 N CB 0.725 39.191 38.487 -0.034 0.000 0.988 63 N HN 0.826 nan 8.380 nan 0.000 0.457 64 L N -4.898 116.243 121.223 -0.135 0.000 3.133 64 L HA 0.716 5.056 4.340 -0.000 0.000 0.280 64 L C -1.048 175.664 176.870 -0.264 0.000 1.009 64 L CA -1.137 53.589 54.840 -0.191 0.000 0.982 64 L CB 1.310 43.237 42.059 -0.219 0.000 1.530 64 L HN -0.161 nan 8.230 nan 0.000 0.394 65 G N -0.106 108.524 108.800 -0.283 0.000 2.696 65 G HA2 0.783 4.743 3.960 -0.000 0.000 0.295 65 G HA3 0.783 4.743 3.960 -0.000 0.000 0.295 65 G C -2.144 172.600 174.900 -0.259 0.000 1.398 65 G CA -0.593 44.343 45.100 -0.273 0.000 0.920 65 G HN 1.082 nan 8.290 nan 0.000 0.492 66 I N 0.471 120.893 120.570 -0.246 0.000 2.827 66 I HA 0.749 4.919 4.170 -0.000 0.000 0.298 66 I C -0.081 175.953 176.117 -0.139 0.000 1.235 66 I CA -0.288 60.910 61.300 -0.171 0.000 1.021 66 I CB 2.136 40.023 38.000 -0.187 0.000 1.259 66 I HN 1.122 nan 8.210 nan 0.000 0.427 67 A N 4.827 127.566 122.820 -0.134 0.000 2.457 67 A HA 0.745 5.065 4.320 -0.000 0.000 0.125 67 A C -1.205 176.163 177.584 -0.359 0.000 1.519 67 A CA 0.381 52.316 52.037 -0.169 0.000 2.619 67 A CB -0.322 18.575 19.000 -0.173 0.000 2.749 67 A HN 1.239 nan 8.150 nan 0.000 1.174 68 A N 0.695 123.146 122.820 -0.616 0.000 3.214 68 A HA 0.634 4.954 4.320 -0.000 0.000 0.304 68 A C -0.502 176.412 177.584 -1.116 0.000 0.969 68 A CA -0.179 51.017 52.037 -1.402 0.000 0.986 68 A CB -0.705 17.488 19.000 -1.345 0.000 1.073 68 A HN 0.506 nan 8.150 nan 0.000 0.487 69 I N 1.811 122.008 120.570 -0.621 0.000 2.294 69 I HA 0.111 4.281 4.170 -0.000 0.000 0.295 69 I C 0.274 176.372 176.117 -0.032 0.000 1.098 69 I CA -0.097 61.067 61.300 -0.227 0.000 1.277 69 I CB 0.987 38.974 38.000 -0.021 0.000 1.434 69 I HN 0.273 nan 8.210 nan 0.000 0.498 70 S N 6.929 122.628 115.700 -0.001 0.000 2.549 70 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 70 S C 0.221 174.733 174.600 -0.147 0.000 1.314 70 S CA -0.301 57.934 58.200 0.058 0.000 1.062 70 S CB 0.496 63.718 63.200 0.037 0.000 0.865 70 S HN 0.360 nan 8.310 nan 0.000 0.498 71 I N 3.789 124.141 120.570 -0.364 0.000 2.352 71 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 71 I C 0.813 176.724 176.117 -0.343 0.000 1.036 71 I CA -0.135 60.675 61.300 -0.818 0.000 1.336 71 I CB 0.609 38.101 38.000 -0.847 0.000 1.407 71 I HN 0.642 nan 8.210 nan 0.000 0.497 72 T N 1.869 116.308 114.554 -0.193 0.000 2.865 72 T HA 0.578 4.928 4.350 -0.000 0.000 0.294 72 T C 0.728 175.451 174.700 0.037 0.000 1.119 72 T CA -0.330 61.748 62.100 -0.038 0.000 1.007 72 T CB 1.887 70.769 68.868 0.023 0.000 1.225 72 T HN 0.482 nan 8.240 nan 0.000 0.515 73 A N 0.259 123.105 122.820 0.044 0.000 1.902 73 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 73 A C 2.164 179.806 177.584 0.098 0.000 1.181 73 A CA 2.008 54.084 52.037 0.065 0.000 0.623 73 A CB -1.130 17.899 19.000 0.049 0.000 0.818 73 A HN 1.023 nan 8.150 nan 0.000 0.443 74 E N -0.235 120.024 120.200 0.099 0.000 2.077 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 74 E C 2.222 178.929 176.600 0.178 0.000 0.989 74 E CA 1.183 57.652 56.400 0.114 0.000 0.800 74 E CB -0.113 29.645 29.700 0.097 0.000 0.746 74 E HN 0.622 nan 8.360 nan 0.000 0.452 75 R N 0.244 120.882 120.500 0.230 0.000 2.090 75 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 75 R C 2.419 178.987 176.300 0.446 0.000 1.110 75 R CA 1.006 57.326 56.100 0.367 0.000 0.973 75 R CB -0.145 30.401 30.300 0.409 0.000 0.869 75 R HN 0.141 nan 8.270 nan 0.000 0.440 76 E N 1.187 121.618 120.200 0.384 0.000 2.268 76 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 76 E C 1.806 178.512 176.600 0.177 0.000 0.995 76 E CA 1.040 57.639 56.400 0.333 0.000 0.836 76 E CB 0.152 29.999 29.700 0.246 0.000 0.763 76 E HN 0.373 nan 8.360 nan 0.000 0.491 77 Q N -0.020 119.862 119.800 0.136 0.000 2.119 77 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 77 Q C 1.242 177.226 176.000 -0.026 0.000 0.972 77 Q CA 1.231 57.067 55.803 0.054 0.000 0.847 77 Q CB 0.176 28.944 28.738 0.050 0.000 0.903 77 Q HN 0.170 nan 8.270 nan 0.000 0.433 78 N N -1.448 117.214 118.700 -0.064 0.000 2.220 78 N HA 0.140 4.880 4.740 -0.000 0.000 0.195 78 N C -0.803 174.192 175.510 -0.859 0.000 1.123 78 N CA 0.228 53.022 53.050 -0.426 0.000 0.874 78 N CB 0.817 39.000 38.487 -0.508 0.000 0.995 78 N HN 0.026 nan 8.380 nan 0.000 0.498 79 F N 0.071 119.995 119.950 -0.043 0.000 2.650 79 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 79 F C 0.013 175.731 175.800 -0.136 0.000 1.091 79 F CA -1.089 56.833 58.000 -0.130 0.000 0.962 79 F CB 1.294 40.153 39.000 -0.235 0.000 1.363 79 F HN -0.334 nan 8.300 nan 0.000 0.482 80 D N 0.081 120.468 120.400 -0.023 0.000 2.269 80 D HA 0.548 5.188 4.640 -0.000 0.000 0.244 80 D C -1.444 174.727 176.300 -0.215 0.000 0.992 80 D CA -0.114 53.870 54.000 -0.027 0.000 0.894 80 D CB 1.649 42.454 40.800 0.008 0.000 1.248 80 D HN 0.216 nan 8.370 nan 0.000 0.468 81 F N 0.152 120.153 119.950 0.085 0.000 2.576 81 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 81 F C 0.995 176.841 175.800 0.076 0.000 1.078 81 F CA -0.721 57.325 58.000 0.076 0.000 0.921 81 F CB 1.793 40.834 39.000 0.068 0.000 1.232 81 F HN 0.200 nan 8.300 nan 0.000 0.459 82 S N 1.955 117.836 115.700 0.301 0.000 2.652 82 S HA 0.593 5.063 4.470 -0.000 0.000 0.267 82 S C -0.193 174.527 174.600 0.201 0.000 1.201 82 S CA -0.852 57.477 58.200 0.215 0.000 0.996 82 S CB 0.506 63.832 63.200 0.210 0.000 1.054 82 S HN 0.541 nan 8.310 nan 0.000 0.561 83 L N 2.136 123.445 121.223 0.144 0.000 2.467 83 L HA 0.298 4.638 4.340 -0.000 0.000 0.270 83 L C -1.796 175.141 176.870 0.112 0.000 1.205 83 L CA -1.811 53.088 54.840 0.098 0.000 0.828 83 L CB -0.099 41.997 42.059 0.063 0.000 1.101 83 L HN 0.554 nan 8.230 nan 0.000 0.479 84 P HA -0.057 nan 4.420 nan 0.000 0.266 84 P C 0.318 177.706 177.300 0.147 0.000 1.195 84 P CA 0.378 63.528 63.100 0.083 0.000 0.768 84 P CB 0.483 32.185 31.700 0.005 0.000 0.838 85 I N -1.204 119.535 120.570 0.281 0.000 4.057 85 I HA 0.450 4.620 4.170 -0.000 0.000 0.334 85 I C -0.030 176.501 176.117 0.690 0.000 1.308 85 I CA 0.116 61.692 61.300 0.460 0.000 1.125 85 I CB 0.102 38.418 38.000 0.526 0.000 1.034 85 I HN 0.064 nan 8.210 nan 0.000 0.401 86 F N 1.448 121.549 119.950 0.253 0.000 2.725 86 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 86 F C -1.447 174.258 175.800 -0.159 0.000 1.132 86 F CA -0.824 57.256 58.000 0.133 0.000 0.957 86 F CB 1.610 40.759 39.000 0.248 0.000 1.286 86 F HN -0.095 nan 8.300 nan 0.000 0.440 87 A N 3.415 125.932 122.820 -0.505 0.000 2.258 87 A HA 0.751 5.071 4.320 -0.000 0.000 0.316 87 A C -0.677 176.723 177.584 -0.305 0.000 1.279 87 A CA 0.109 51.918 52.037 -0.381 0.000 0.876 87 A CB 1.234 20.000 19.000 -0.389 0.000 1.170 87 A HN 0.801 nan 8.150 nan 0.000 0.520 88 S N 1.331 116.847 115.700 -0.306 0.000 2.998 88 S HA 0.969 5.439 4.470 -0.000 0.000 0.323 88 S C -0.142 174.332 174.600 -0.209 0.000 1.141 88 S CA 0.086 58.137 58.200 -0.248 0.000 0.873 88 S CB 1.653 64.480 63.200 -0.620 0.000 1.315 88 S HN 2.221 nan 8.310 nan 0.000 0.637 89 G N 0.071 108.781 108.800 -0.150 0.000 2.338 89 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 89 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 89 G C -2.117 172.719 174.900 -0.105 0.000 1.461 89 G CA -0.878 44.144 45.100 -0.130 0.000 0.817 89 G HN 0.730 nan 8.290 nan 0.000 0.556 90 L N 0.224 121.359 121.223 -0.147 0.000 2.395 90 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 90 L C 0.418 177.234 176.870 -0.090 0.000 1.133 90 L CA -0.397 54.361 54.840 -0.136 0.000 0.812 90 L CB 1.542 43.442 42.059 -0.265 0.000 1.125 90 L HN 0.716 nan 8.230 nan 0.000 0.452 91 Q N 1.483 121.277 119.800 -0.011 0.000 2.511 91 Q HA 0.581 4.921 4.340 -0.000 0.000 0.289 91 Q C -1.479 174.563 176.000 0.070 0.000 1.021 91 Q CA -0.679 55.139 55.803 0.024 0.000 0.785 91 Q CB 2.674 31.442 28.738 0.050 0.000 1.472 91 Q HN 0.513 nan 8.270 nan 0.000 0.411 92 I N 2.184 122.796 120.570 0.070 0.000 2.428 92 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 92 I C -0.299 175.876 176.117 0.096 0.000 0.985 92 I CA -0.561 60.792 61.300 0.088 0.000 1.260 92 I CB 1.552 39.598 38.000 0.076 0.000 1.389 92 I HN 0.613 nan 8.210 nan 0.000 0.484 93 M N 7.378 127.043 119.600 0.108 0.000 2.267 93 M HA 0.607 5.087 4.480 -0.000 0.000 0.289 93 M C -1.530 174.826 176.300 0.094 0.000 1.043 93 M CA -0.574 54.790 55.300 0.107 0.000 0.928 93 M CB 1.882 34.565 32.600 0.138 0.000 1.613 93 M HN 0.476 nan 8.290 nan 0.000 0.450 94 V N 1.441 121.401 119.914 0.077 0.000 3.158 94 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 94 V C -0.526 175.605 176.094 0.061 0.000 1.181 94 V CA -1.183 61.157 62.300 0.067 0.000 1.054 94 V CB 1.927 33.783 31.823 0.055 0.000 1.085 94 V HN 0.958 nan 8.190 nan 0.000 0.446 95 R N 1.898 122.430 120.500 0.054 0.000 2.543 95 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 95 R C 0.428 176.748 176.300 0.033 0.000 1.074 95 R CA 0.277 56.404 56.100 0.046 0.000 1.076 95 R CB 0.370 30.696 30.300 0.043 0.000 0.993 95 R HN 1.033 nan 8.270 nan 0.000 0.459 101 D N -1.236 119.180 120.400 0.025 0.000 2.563 101 D HA 0.166 4.806 4.640 -0.000 0.000 0.256 101 D C -0.173 176.145 176.300 0.030 0.000 1.400 101 D CA 0.130 54.145 54.000 0.025 0.000 0.800 101 D CB 0.452 41.266 40.800 0.023 0.000 1.145 101 D HN 0.375 nan 8.370 nan 0.000 0.501 102 I N 1.250 121.840 120.570 0.034 0.000 2.411 102 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 102 I C 0.783 176.925 176.117 0.040 0.000 1.012 102 I CA -0.605 60.718 61.300 0.040 0.000 1.119 102 I CB 1.891 39.918 38.000 0.045 0.000 1.261 102 I HN -0.242 nan 8.210 nan 0.000 0.448 103 R N 3.039 123.564 120.500 0.041 0.000 2.556 103 R HA 0.266 4.606 4.340 -0.000 0.000 0.276 103 R C 0.113 176.439 176.300 0.044 0.000 0.931 103 R CA 0.134 56.258 56.100 0.039 0.000 1.061 103 R CB 1.188 31.507 30.300 0.033 0.000 1.432 103 R HN 0.735 nan 8.270 nan 0.000 0.547 104 S N -1.224 114.506 115.700 0.050 0.000 2.703 104 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 104 S C 0.995 175.638 174.600 0.071 0.000 1.178 104 S CA -0.831 57.403 58.200 0.057 0.000 0.838 104 S CB 0.493 63.724 63.200 0.051 0.000 1.178 104 S HN -0.032 nan 8.310 nan 0.000 0.494 105 I N 0.895 121.518 120.570 0.088 0.000 2.194 105 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 105 I C 1.597 177.771 176.117 0.095 0.000 1.093 105 I CA 1.732 63.101 61.300 0.115 0.000 1.355 105 I CB -0.815 37.277 38.000 0.153 0.000 1.046 105 I HN 0.566 nan 8.210 nan 0.000 0.413 106 D N 0.997 121.444 120.400 0.078 0.000 2.311 106 D HA -0.153 4.486 4.640 -0.000 0.000 0.212 106 D C 1.266 177.598 176.300 0.053 0.000 0.972 106 D CA 1.145 55.182 54.000 0.062 0.000 0.887 106 D CB -0.361 40.469 40.800 0.050 0.000 0.915 106 D HN 0.468 nan 8.370 nan 0.000 0.497 107 D N -0.545 119.888 120.400 0.055 0.000 2.368 107 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 107 D C 1.874 178.206 176.300 0.052 0.000 1.112 107 D CA -0.047 53.981 54.000 0.048 0.000 0.834 107 D CB 0.664 41.491 40.800 0.045 0.000 0.953 107 D HN 0.261 nan 8.370 nan 0.000 0.505 108 L N 0.317 121.577 121.223 0.061 0.000 2.200 108 L HA 0.117 4.457 4.340 -0.000 0.000 0.200 108 L C -1.489 175.414 176.870 0.055 0.000 1.072 108 L CA 0.128 55.006 54.840 0.063 0.000 0.787 108 L CB -1.265 40.841 42.059 0.078 0.000 0.957 108 L HN -0.210 nan 8.230 nan 0.000 0.459 109 P HA -0.006 nan 4.420 nan 0.000 0.260 109 P C 0.584 177.908 177.300 0.040 0.000 1.172 109 P CA 1.662 64.792 63.100 0.050 0.000 0.760 109 P CB 0.344 32.071 31.700 0.044 0.000 0.773 110 G N 1.403 110.226 108.800 0.038 0.000 2.175 110 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 110 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 110 G C 0.167 175.085 174.900 0.030 0.000 0.982 110 G CA -0.217 44.901 45.100 0.031 0.000 0.641 110 G HN 0.475 nan 8.290 nan 0.000 0.527 111 K N -0.550 119.871 120.400 0.035 0.000 2.346 111 K HA 0.804 5.124 4.320 -0.000 0.000 0.238 111 K C -0.366 176.254 176.600 0.033 0.000 1.039 111 K CA -0.828 55.480 56.287 0.034 0.000 0.861 111 K CB 2.137 34.660 32.500 0.039 0.000 1.278 111 K HN 0.194 nan 8.250 nan 0.000 0.460 112 V N 1.628 121.560 119.914 0.030 0.000 2.378 112 V HA 0.298 4.418 4.120 -0.000 0.000 0.288 112 V C -0.571 175.541 176.094 0.030 0.000 1.016 112 V CA -0.893 61.423 62.300 0.026 0.000 0.840 112 V CB 1.656 33.490 31.823 0.019 0.000 0.994 112 V HN 0.356 nan 8.190 nan 0.000 0.431 113 V N 4.411 124.345 119.914 0.033 0.000 2.417 113 V HA 0.755 4.875 4.120 -0.000 0.000 0.291 113 V C 0.497 176.604 176.094 0.022 0.000 1.024 113 V CA -0.551 61.773 62.300 0.039 0.000 0.861 113 V CB 1.702 33.561 31.823 0.061 0.000 0.985 113 V HN 0.943 nan 8.190 nan 0.000 0.436 114 A N 3.716 126.542 122.820 0.009 0.000 2.304 114 A HA 0.884 5.204 4.320 -0.000 0.000 0.301 114 A C 0.071 177.617 177.584 -0.063 0.000 1.132 114 A CA -0.156 51.861 52.037 -0.033 0.000 0.819 114 A CB 1.485 20.457 19.000 -0.047 0.000 1.094 114 A HN 0.868 nan 8.150 nan 0.000 0.492 115 T N -0.665 113.817 114.554 -0.120 0.000 2.677 115 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 115 T C -0.326 174.225 174.700 -0.249 0.000 1.569 115 T CA 0.142 62.116 62.100 -0.209 0.000 0.984 115 T CB 0.736 69.588 68.868 -0.026 0.000 1.629 115 T HN 1.367 nan 8.240 nan 0.000 0.494 116 T N 1.079 115.436 114.554 -0.329 0.000 2.907 116 T HA 0.678 5.028 4.350 -0.000 0.000 0.298 116 T C 0.558 175.219 174.700 -0.066 0.000 1.017 116 T CA -0.222 61.750 62.100 -0.213 0.000 1.118 116 T CB 0.693 69.448 68.868 -0.188 0.000 0.948 116 T HN 0.951 nan 8.240 nan 0.000 0.531 117 A N 1.699 124.483 122.820 -0.061 0.000 2.477 117 A HA 0.565 4.885 4.320 -0.000 0.000 0.246 117 A C 1.622 179.203 177.584 -0.005 0.000 1.078 117 A CA 0.008 52.028 52.037 -0.028 0.000 0.770 117 A CB -1.098 17.881 19.000 -0.034 0.000 1.011 117 A HN 2.352 nan 8.150 nan 0.000 0.494 118 G N 1.353 110.157 108.800 0.008 0.000 2.143 118 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 118 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 118 G C 0.453 175.372 174.900 0.033 0.000 0.991 118 G CA 0.822 45.930 45.100 0.013 0.000 0.689 118 G HN 2.091 nan 8.290 nan 0.000 0.522 119 S N -1.025 114.714 115.700 0.065 0.000 2.654 119 S HA 0.653 5.123 4.470 -0.000 0.000 0.283 119 S C 1.634 176.290 174.600 0.094 0.000 1.180 119 S CA 0.721 58.986 58.200 0.107 0.000 1.021 119 S CB 1.601 64.941 63.200 0.233 0.000 1.018 119 S HN 1.213 nan 8.310 nan 0.000 0.532 120 T N -1.244 113.356 114.554 0.076 0.000 2.929 120 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 120 T C 1.826 176.589 174.700 0.105 0.000 1.085 120 T CA 0.945 63.087 62.100 0.069 0.000 1.125 120 T CB -0.802 68.082 68.868 0.028 0.000 0.874 120 T HN 0.850 nan 8.240 nan 0.000 0.494 121 A N 1.670 124.570 122.820 0.133 0.000 1.929 121 A HA 0.462 4.782 4.320 -0.000 0.000 0.216 121 A C 2.810 180.500 177.584 0.177 0.000 1.176 121 A CA 1.449 53.588 52.037 0.170 0.000 0.628 121 A CB -1.287 17.866 19.000 0.256 0.000 0.816 121 A HN 0.704 nan 8.150 nan 0.000 0.444 122 A N -0.901 121.999 122.820 0.133 0.000 1.933 122 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 122 A C 2.295 179.929 177.584 0.084 0.000 1.175 122 A CA 2.260 54.350 52.037 0.088 0.000 0.628 122 A CB -1.192 17.840 19.000 0.054 0.000 0.814 122 A HN 0.412 nan 8.150 nan 0.000 0.444 123 T N -1.565 113.048 114.554 0.098 0.000 2.674 123 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 123 T C 1.783 176.559 174.700 0.127 0.000 1.039 123 T CA 1.668 63.824 62.100 0.093 0.000 1.150 123 T CB -0.489 68.436 68.868 0.095 0.000 0.864 123 T HN 0.584 nan 8.240 nan 0.000 0.427 124 Y N 1.780 122.093 120.300 0.023 0.000 2.114 124 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 124 Y C 2.054 177.941 175.900 -0.022 0.000 1.165 124 Y CA 1.340 59.431 58.100 -0.015 0.000 1.148 124 Y CB -0.487 37.917 38.460 -0.094 0.000 0.972 124 Y HN 0.116 nan 8.280 nan 0.000 0.504 125 L N -0.036 121.210 121.223 0.039 0.000 1.989 125 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 125 L C 2.695 179.540 176.870 -0.041 0.000 1.071 125 L CA 1.779 56.597 54.840 -0.035 0.000 0.749 125 L CB -0.648 41.448 42.059 0.061 0.000 0.890 125 L HN 0.177 nan 8.230 nan 0.000 0.431 126 R N 0.188 120.675 120.500 -0.022 0.000 2.080 126 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 126 R C 2.161 178.379 176.300 -0.137 0.000 1.137 126 R CA 1.743 57.801 56.100 -0.070 0.000 0.943 126 R CB -0.494 29.775 30.300 -0.052 0.000 0.846 126 R HN 0.473 nan 8.270 nan 0.000 0.431 127 E N -0.247 119.919 120.200 -0.056 0.000 2.204 127 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 127 E C 1.097 177.691 176.600 -0.009 0.000 0.990 127 E CA 0.826 57.200 56.400 -0.043 0.000 0.821 127 E CB -0.026 29.712 29.700 0.063 0.000 0.750 127 E HN 0.551 nan 8.360 nan 0.000 0.477 128 H N -0.514 118.451 119.070 -0.175 0.000 2.537 128 H HA 0.074 4.630 4.556 -0.000 0.000 0.295 128 H C -0.421 174.944 175.328 0.062 0.000 1.054 128 H CA -0.219 55.771 56.048 -0.098 0.000 1.156 128 H CB 0.106 29.663 29.762 -0.342 0.000 1.468 128 H HN 0.238 nan 8.280 nan 0.000 0.551 129 H N -0.162 118.907 119.070 -0.002 0.000 2.655 129 H HA -0.149 4.407 4.556 -0.000 0.000 0.313 129 H C -0.311 175.020 175.328 0.006 0.000 1.141 129 H CA 0.427 56.472 56.048 -0.005 0.000 1.138 129 H CB -1.429 28.322 29.762 -0.019 0.000 1.446 129 H HN 0.331 nan 8.280 nan 0.000 0.415 130 I N -0.065 120.543 120.570 0.064 0.000 2.412 130 I HA 0.181 4.351 4.170 -0.000 0.000 0.296 130 I C 0.748 176.882 176.117 0.029 0.000 0.987 130 I CA -0.410 60.920 61.300 0.051 0.000 1.180 130 I CB 1.781 39.806 38.000 0.041 0.000 1.340 130 I HN 0.083 nan 8.210 nan 0.000 0.455 131 S N 4.519 120.238 115.700 0.031 0.000 2.498 131 S HA 0.244 4.714 4.470 -0.000 0.000 0.281 131 S C -0.079 174.532 174.600 0.018 0.000 1.265 131 S CA -0.224 57.988 58.200 0.020 0.000 1.071 131 S CB 0.699 63.912 63.200 0.021 0.000 0.894 131 S HN 0.459 nan 8.310 nan 0.000 0.491 132 V N 6.084 126.004 119.914 0.010 0.000 2.540 132 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 132 V C -0.907 175.186 176.094 -0.003 0.000 1.035 132 V CA -1.024 61.281 62.300 0.009 0.000 0.873 132 V CB 1.758 33.589 31.823 0.014 0.000 0.992 132 V HN 0.720 nan 8.190 nan 0.000 0.428 133 L N 6.431 127.649 121.223 -0.009 0.000 2.315 133 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 133 L C 0.226 177.071 176.870 -0.041 0.000 1.088 133 L CA 0.416 55.242 54.840 -0.023 0.000 0.899 133 L CB 0.547 42.592 42.059 -0.024 0.000 1.277 133 L HN 0.717 nan 8.230 nan 0.000 0.431 134 E N 4.422 124.600 120.200 -0.037 0.000 2.070 134 E HA 0.285 4.635 4.350 -0.000 0.000 0.282 134 E C -0.430 176.131 176.600 -0.065 0.000 1.104 134 E CA -0.376 55.994 56.400 -0.049 0.000 0.876 134 E CB 1.016 30.698 29.700 -0.030 0.000 1.055 134 E HN 0.544 nan 8.360 nan 0.000 0.401 135 V N 1.586 121.441 119.914 -0.099 0.000 2.716 135 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 135 V C -1.717 174.312 176.094 -0.109 0.000 1.053 135 V CA -1.755 60.480 62.300 -0.107 0.000 0.984 135 V CB 1.451 33.189 31.823 -0.142 0.000 1.021 135 V HN 0.500 nan 8.190 nan 0.000 0.467 136 P HA 0.099 nan 4.420 nan 0.000 0.236 136 P C 0.071 177.316 177.300 -0.091 0.000 1.177 136 P CA 0.742 63.798 63.100 -0.075 0.000 0.773 136 P CB 0.476 32.145 31.700 -0.053 0.000 0.878 137 K N 0.277 120.600 120.400 -0.128 0.000 2.471 137 K HA 0.240 4.560 4.320 -0.000 0.000 0.252 137 K C 0.909 177.357 176.600 -0.254 0.000 0.938 137 K CA -0.692 55.506 56.287 -0.149 0.000 0.796 137 K CB 2.299 34.730 32.500 -0.116 0.000 1.161 137 K HN -0.135 nan 8.250 nan 0.000 0.425 138 I N 1.592 121.985 120.570 -0.295 0.000 2.194 138 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 138 I C 1.685 177.364 176.117 -0.731 0.000 1.093 138 I CA 1.904 62.888 61.300 -0.527 0.000 1.355 138 I CB 0.292 38.062 38.000 -0.384 0.000 1.046 138 I HN 0.700 nan 8.210 nan 0.000 0.413 139 E N 1.307 121.239 120.200 -0.447 0.000 2.153 139 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 139 E C 1.957 178.374 176.600 -0.305 0.000 0.988 139 E CA 1.635 57.821 56.400 -0.357 0.000 0.811 139 E CB -0.121 29.515 29.700 -0.106 0.000 0.746 139 E HN 0.630 nan 8.360 nan 0.000 0.466 140 E N -0.566 119.477 120.200 -0.262 0.000 2.268 140 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 140 E C 1.875 178.352 176.600 -0.205 0.000 0.995 140 E CA 0.634 56.928 56.400 -0.178 0.000 0.836 140 E CB -0.052 29.565 29.700 -0.138 0.000 0.763 140 E HN 0.347 nan 8.360 nan 0.000 0.491 141 A N 0.793 123.399 122.820 -0.357 0.000 1.897 141 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 141 A C 1.840 179.331 177.584 -0.155 0.000 1.181 141 A CA 0.924 52.776 52.037 -0.308 0.000 0.620 141 A CB -0.796 17.915 19.000 -0.482 0.000 0.821 141 A HN 0.311 nan 8.150 nan 0.000 0.443 142 Y N -0.236 119.925 120.300 -0.232 0.000 2.224 142 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 142 Y C 2.585 178.437 175.900 -0.080 0.000 1.146 142 Y CA 1.277 59.239 58.100 -0.229 0.000 1.182 142 Y CB -0.155 38.032 38.460 -0.456 0.000 0.983 142 Y HN 0.192 nan 8.280 nan 0.000 0.524 143 K N 0.643 121.085 120.400 0.070 0.000 2.002 143 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 143 K C 2.357 178.978 176.600 0.034 0.000 1.048 143 K CA 1.288 57.607 56.287 0.052 0.000 0.930 143 K CB -0.632 31.877 32.500 0.014 0.000 0.714 143 K HN 0.241 nan 8.250 nan 0.000 0.438 144 A N 0.647 123.469 122.820 0.003 0.000 1.986 144 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 144 A C 2.077 179.675 177.584 0.024 0.000 1.171 144 A CA 1.625 53.663 52.037 0.001 0.000 0.640 144 A CB -0.618 18.368 19.000 -0.024 0.000 0.811 144 A HN 0.284 nan 8.150 nan 0.000 0.451 145 L N -0.853 120.397 121.223 0.046 0.000 2.044 145 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 145 L C 2.447 179.354 176.870 0.061 0.000 1.075 145 L CA 2.048 56.924 54.840 0.061 0.000 0.747 145 L CB -0.607 41.507 42.059 0.092 0.000 0.903 145 L HN 0.340 nan 8.230 nan 0.000 0.435 146 Q N -0.601 119.242 119.800 0.072 0.000 2.020 146 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 146 Q C 2.091 178.118 176.000 0.043 0.000 0.982 146 Q CA 2.222 58.063 55.803 0.063 0.000 0.838 146 Q CB -1.144 27.640 28.738 0.077 0.000 0.899 146 Q HN 0.500 nan 8.270 nan 0.000 0.423 147 T N 1.180 115.756 114.554 0.037 0.000 3.077 147 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 147 T C 0.654 175.367 174.700 0.022 0.000 1.146 147 T CA 0.841 62.957 62.100 0.025 0.000 1.091 147 T CB -0.040 68.839 68.868 0.018 0.000 0.892 147 T HN 0.359 nan 8.240 nan 0.000 0.533 148 K N -0.847 119.569 120.400 0.027 0.000 3.500 148 K HA -0.239 4.081 4.320 -0.000 0.000 0.313 148 K C 1.218 177.830 176.600 0.019 0.000 1.338 148 K CA 1.029 57.331 56.287 0.025 0.000 0.963 148 K CB -0.921 31.592 32.500 0.022 0.000 1.267 148 K HN 0.397 nan 8.250 nan 0.000 0.448 149 K N 0.079 120.488 120.400 0.015 0.000 2.152 149 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 149 K C 0.930 177.537 176.600 0.011 0.000 1.048 149 K CA 1.413 57.706 56.287 0.009 0.000 0.933 149 K CB 0.050 32.551 32.500 0.003 0.000 0.721 149 K HN 0.319 nan 8.250 nan 0.000 0.447 150 A N 0.829 123.658 122.820 0.016 0.000 2.380 150 A HA 0.263 4.583 4.320 -0.000 0.000 0.315 150 A C -0.329 177.272 177.584 0.029 0.000 1.101 150 A CA -0.829 51.219 52.037 0.019 0.000 0.771 150 A CB 1.156 20.165 19.000 0.015 0.000 1.287 150 A HN -0.055 nan 8.150 nan 0.000 0.436 151 D N 0.368 120.787 120.400 0.032 0.000 2.213 151 D HA 0.319 4.959 4.640 -0.000 0.000 0.205 151 D C 0.820 177.147 176.300 0.045 0.000 0.961 151 D CA 1.852 55.873 54.000 0.036 0.000 0.853 151 D CB 0.352 41.173 40.800 0.035 0.000 0.967 151 D HN 0.748 nan 8.370 nan 0.000 0.496 152 A N -0.373 122.477 122.820 0.050 0.000 2.588 152 A HA 0.618 4.938 4.320 -0.000 0.000 0.290 152 A C -1.509 176.116 177.584 0.068 0.000 1.136 152 A CA -0.541 51.534 52.037 0.063 0.000 0.681 152 A CB 1.586 20.626 19.000 0.067 0.000 1.282 152 A HN -0.113 nan 8.150 nan 0.000 0.421 153 V N 0.028 119.995 119.914 0.088 0.000 2.709 153 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 153 V C -0.955 175.218 176.094 0.132 0.000 1.062 153 V CA -0.518 61.841 62.300 0.098 0.000 0.901 153 V CB 1.775 33.674 31.823 0.127 0.000 1.003 153 V HN 0.752 nan 8.190 nan 0.000 0.425 154 V N 5.312 125.313 119.914 0.144 0.000 2.444 154 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 154 V C -0.796 175.479 176.094 0.302 0.000 1.022 154 V CA -0.288 62.119 62.300 0.179 0.000 0.850 154 V CB 1.473 33.387 31.823 0.152 0.000 0.992 154 V HN 0.716 nan 8.190 nan 0.000 0.426 155 F N 1.929 121.916 119.950 0.062 0.000 2.985 155 F HA 0.490 5.017 4.527 -0.000 0.000 0.322 155 F C -0.790 175.056 175.800 0.076 0.000 1.187 155 F CA -1.521 56.520 58.000 0.068 0.000 0.910 155 F CB 1.489 40.553 39.000 0.105 0.000 1.411 155 F HN 0.504 nan 8.300 nan 0.000 0.492 156 D N 1.941 122.053 120.400 -0.480 0.000 2.434 156 D HA 0.413 5.053 4.640 -0.000 0.000 0.252 156 D C 0.871 177.175 176.300 0.007 0.000 1.185 156 D CA 0.941 54.784 54.000 -0.263 0.000 0.886 156 D CB 1.137 41.695 40.800 -0.404 0.000 1.148 156 D HN 0.722 nan 8.370 nan 0.000 0.483 157 A N 5.632 128.488 122.820 0.059 0.000 1.903 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 157 A C -0.257 177.456 177.584 0.214 0.000 1.191 157 A CA 1.351 53.465 52.037 0.128 0.000 0.638 157 A CB -1.381 17.673 19.000 0.089 0.000 0.823 157 A HN 0.515 nan 8.150 nan 0.000 0.451 158 P HA -0.104 nan 4.420 nan 0.000 0.215 158 P C 1.588 179.147 177.300 0.432 0.000 1.153 158 P CA 1.441 64.787 63.100 0.411 0.000 0.853 158 P CB -0.127 31.913 31.700 0.566 0.000 0.788 159 V N -0.791 119.361 119.914 0.397 0.000 2.379 159 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 159 V C 2.430 178.801 176.094 0.463 0.000 1.044 159 V CA 1.493 64.046 62.300 0.422 0.000 1.036 159 V CB -1.206 30.829 31.823 0.352 0.000 0.664 159 V HN 0.056 nan 8.190 nan 0.000 0.453 160 L N -0.744 120.717 121.223 0.397 0.000 2.017 160 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 160 L C 2.457 179.504 176.870 0.295 0.000 1.073 160 L CA 1.481 56.534 54.840 0.355 0.000 0.745 160 L CB -0.584 41.648 42.059 0.289 0.000 0.894 160 L HN 0.281 nan 8.230 nan 0.000 0.432 161 L N -1.188 120.195 121.223 0.268 0.000 2.013 161 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 161 L C 2.604 179.598 176.870 0.207 0.000 1.073 161 L CA 1.529 56.495 54.840 0.210 0.000 0.753 161 L CB -0.574 41.622 42.059 0.227 0.000 0.890 161 L HN 0.161 nan 8.230 nan 0.000 0.432 162 F N -0.373 119.661 119.950 0.140 0.000 2.126 162 F HA -0.327 4.200 4.527 -0.000 0.000 0.299 162 F C 2.574 178.423 175.800 0.082 0.000 1.096 162 F CA 1.750 59.807 58.000 0.095 0.000 1.255 162 F CB -0.486 38.578 39.000 0.106 0.000 0.997 162 F HN 0.067 nan 8.300 nan 0.000 0.479 163 Y N 0.593 120.965 120.300 0.120 0.000 2.181 163 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 163 Y C 2.233 178.033 175.900 -0.166 0.000 1.146 163 Y CA 1.471 59.533 58.100 -0.063 0.000 1.164 163 Y CB -1.016 37.324 38.460 -0.200 0.000 0.982 163 Y HN 0.057 nan 8.280 nan 0.000 0.515 164 A N 0.805 123.460 122.820 -0.275 0.000 1.873 164 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 164 A C 2.341 179.746 177.584 -0.297 0.000 1.186 164 A CA 1.741 53.582 52.037 -0.327 0.000 0.616 164 A CB -1.509 17.440 19.000 -0.086 0.000 0.823 164 A HN 0.619 nan 8.150 nan 0.000 0.442 165 A N -1.080 121.608 122.820 -0.220 0.000 2.209 165 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 165 A C 1.541 178.942 177.584 -0.304 0.000 1.158 165 A CA 1.056 52.964 52.037 -0.214 0.000 0.742 165 A CB -0.329 18.580 19.000 -0.153 0.000 0.790 165 A HN 0.603 nan 8.150 nan 0.000 0.472 166 N N -1.617 116.839 118.700 -0.406 0.000 2.289 166 N HA 0.028 4.768 4.740 -0.000 0.000 0.109 166 N C 0.837 176.137 175.510 -0.350 0.000 1.647 166 N CA -0.390 52.422 53.050 -0.397 0.000 1.181 166 N CB -0.209 37.949 38.487 -0.548 0.000 1.080 166 N HN 0.110 nan 8.380 nan 0.000 0.310 167 E N 0.856 120.869 120.200 -0.311 0.000 2.219 167 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 167 E C 1.022 177.384 176.600 -0.396 0.000 0.998 167 E CA 1.016 57.284 56.400 -0.220 0.000 0.818 167 E CB -0.304 29.407 29.700 0.019 0.000 0.741 167 E HN 0.538 nan 8.360 nan 0.000 0.477 168 G N 0.645 108.897 108.800 -0.913 0.000 3.337 168 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.246 168 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.246 168 G C 0.417 175.026 174.900 -0.484 0.000 1.131 168 G CA -0.469 44.089 45.100 -0.902 0.000 0.773 168 G HN -0.019 nan 8.290 nan 0.000 0.544 169 K N 0.959 121.138 120.400 -0.369 0.000 2.472 169 K HA 0.310 4.630 4.320 -0.000 0.000 0.280 169 K C 1.370 177.877 176.600 -0.154 0.000 1.028 169 K CA 0.841 56.989 56.287 -0.231 0.000 1.045 169 K CB 0.047 32.432 32.500 -0.192 0.000 0.902 169 K HN 0.271 nan 8.250 nan 0.000 0.478 170 G N 3.647 112.378 108.800 -0.115 0.000 2.198 170 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 170 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 170 G C 0.185 175.049 174.900 -0.061 0.000 1.025 170 G CA 0.872 45.927 45.100 -0.074 0.000 0.769 170 G HN 0.773 nan 8.290 nan 0.000 0.507 171 K N -1.719 118.638 120.400 -0.072 0.000 2.585 171 K HA 0.526 4.846 4.320 -0.000 0.000 0.210 171 K C 0.050 176.643 176.600 -0.012 0.000 1.294 171 K CA 0.239 56.504 56.287 -0.038 0.000 1.025 171 K CB 1.787 34.264 32.500 -0.039 0.000 1.076 171 K HN 0.357 nan 8.250 nan 0.000 0.613 172 V N 0.714 120.610 119.914 -0.030 0.000 3.226 172 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 172 V C -1.995 174.100 176.094 0.002 0.000 1.336 172 V CA -0.611 61.695 62.300 0.011 0.000 1.066 172 V CB 2.607 34.465 31.823 0.058 0.000 1.087 172 V HN 0.214 nan 8.190 nan 0.000 0.451 173 E N 1.350 121.568 120.200 0.030 0.000 2.352 173 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 173 E C -1.884 174.745 176.600 0.049 0.000 0.930 173 E CA -0.639 55.777 56.400 0.027 0.000 0.765 173 E CB 2.064 31.777 29.700 0.022 0.000 1.219 173 E HN 0.629 nan 8.360 nan 0.000 0.434 174 I N 3.595 124.194 120.570 0.049 0.000 2.353 174 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 174 I C -0.456 175.692 176.117 0.052 0.000 0.992 174 I CA -0.782 60.556 61.300 0.064 0.000 1.268 174 I CB 1.489 39.532 38.000 0.072 0.000 1.387 174 I HN 0.270 nan 8.210 nan 0.000 0.478 175 V N 4.216 124.162 119.914 0.054 0.000 3.040 175 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 175 V C 0.400 176.521 176.094 0.044 0.000 1.115 175 V CA -0.454 61.874 62.300 0.045 0.000 0.998 175 V CB 1.482 33.331 31.823 0.044 0.000 1.042 175 V HN 1.069 nan 8.190 nan 0.000 0.433 176 G N 2.622 111.444 108.800 0.037 0.000 2.877 176 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.279 176 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.279 176 G C -0.069 174.848 174.900 0.029 0.000 1.431 176 G CA -0.149 44.971 45.100 0.034 0.000 0.883 176 G HN 1.584 nan 8.290 nan 0.000 0.547 177 S N -0.504 115.210 115.700 0.022 0.000 2.694 177 S HA 0.727 5.197 4.470 -0.000 0.000 0.278 177 S C 0.773 175.374 174.600 0.001 0.000 1.152 177 S CA -0.752 57.456 58.200 0.013 0.000 1.010 177 S CB 0.951 64.156 63.200 0.009 0.000 1.104 177 S HN 0.998 nan 8.310 nan 0.000 0.547 178 I N 2.000 122.562 120.570 -0.014 0.000 2.598 178 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 178 I C 1.361 177.441 176.117 -0.061 0.000 1.140 178 I CA -0.071 61.204 61.300 -0.042 0.000 1.420 178 I CB -0.625 37.343 38.000 -0.053 0.000 1.387 178 I HN 0.690 nan 8.210 nan 0.000 0.553 179 L N 5.182 126.338 121.223 -0.111 0.000 2.093 179 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 179 L C 1.162 177.908 176.870 -0.206 0.000 1.085 179 L CA 1.037 55.782 54.840 -0.159 0.000 0.755 179 L CB -0.336 41.531 42.059 -0.319 0.000 0.904 179 L HN 0.621 nan 8.230 nan 0.000 0.435 180 R N 0.032 120.380 120.500 -0.254 0.000 2.561 180 R HA 0.248 4.588 4.340 -0.000 0.000 0.266 180 R C -1.245 174.963 176.300 -0.154 0.000 1.091 180 R CA -0.467 55.518 56.100 -0.192 0.000 0.927 180 R CB 1.642 31.782 30.300 -0.267 0.000 1.240 180 R HN -0.018 nan 8.270 nan 0.000 0.449 181 E N 2.712 122.848 120.200 -0.108 0.000 2.259 181 E HA 0.176 4.526 4.350 -0.000 0.000 0.281 181 E C -0.834 175.694 176.600 -0.119 0.000 1.027 181 E CA -0.200 56.132 56.400 -0.113 0.000 0.838 181 E CB 1.534 31.175 29.700 -0.097 0.000 1.066 181 E HN 0.412 nan 8.360 nan 0.000 0.401 182 E N 1.151 121.260 120.200 -0.151 0.000 2.317 182 E HA 0.338 4.688 4.350 -0.000 0.000 0.270 182 E C -1.111 175.352 176.600 -0.229 0.000 0.885 182 E CA -0.789 55.519 56.400 -0.153 0.000 0.760 182 E CB 2.054 31.685 29.700 -0.115 0.000 1.227 182 E HN 0.455 nan 8.360 nan 0.000 0.434 183 S N 0.928 116.512 115.700 -0.194 0.000 2.578 183 S HA 0.571 5.041 4.470 -0.000 0.000 0.301 183 S C -0.959 173.584 174.600 -0.096 0.000 1.091 183 S CA -0.701 57.374 58.200 -0.209 0.000 1.032 183 S CB 0.682 63.802 63.200 -0.135 0.000 1.064 183 S HN 0.368 nan 8.310 nan 0.000 0.508 184 Y N 0.428 120.723 120.300 -0.009 0.000 2.387 184 Y HA 0.803 5.353 4.550 -0.000 0.000 0.330 184 Y C 0.990 176.916 175.900 0.043 0.000 1.133 184 Y CA -0.656 57.426 58.100 -0.029 0.000 1.152 184 Y CB 1.571 40.008 38.460 -0.038 0.000 1.215 184 Y HN 1.147 nan 8.280 nan 0.000 0.466 185 G N 1.023 109.974 108.800 0.250 0.000 2.708 185 G HA2 0.619 4.579 3.960 -0.000 0.000 0.289 185 G HA3 0.619 4.579 3.960 -0.000 0.000 0.289 185 G C -1.698 173.412 174.900 0.350 0.000 1.416 185 G CA -0.980 44.301 45.100 0.302 0.000 0.829 185 G HN 0.494 nan 8.290 nan 0.000 0.480 186 I N 0.894 121.648 120.570 0.306 0.000 2.342 186 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 186 I C 0.007 176.175 176.117 0.086 0.000 1.010 186 I CA -0.362 61.027 61.300 0.149 0.000 1.308 186 I CB 1.535 39.611 38.000 0.126 0.000 1.400 186 I HN 0.294 nan 8.210 nan 0.000 0.488 187 I N 7.627 128.125 120.570 -0.120 0.000 2.396 187 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 187 I C -0.939 175.000 176.117 -0.298 0.000 0.999 187 I CA -0.255 60.755 61.300 -0.482 0.000 1.310 187 I CB 0.682 38.349 38.000 -0.554 0.000 1.404 187 I HN 0.468 nan 8.210 nan 0.000 0.496 188 L N 7.967 129.032 121.223 -0.263 0.000 2.359 188 L HA 0.658 4.998 4.340 -0.000 0.000 0.256 188 L C -2.470 174.397 176.870 -0.004 0.000 1.026 188 L CA -1.805 52.984 54.840 -0.086 0.000 0.828 188 L CB 2.029 44.083 42.059 -0.009 0.000 1.406 188 L HN 0.409 nan 8.230 nan 0.000 0.413 189 P HA 0.109 nan 4.420 nan 0.000 0.276 189 P C -1.139 176.167 177.300 0.010 0.000 1.244 189 P CA -0.518 62.624 63.100 0.070 0.000 0.801 189 P CB 0.478 32.212 31.700 0.056 0.000 1.006 190 N N 1.358 120.030 118.700 -0.046 0.000 2.395 190 N HA -0.061 4.679 4.740 -0.000 0.000 0.246 190 N C 0.609 176.102 175.510 -0.028 0.000 1.246 190 N CA 0.605 53.624 53.050 -0.051 0.000 0.879 190 N CB -0.841 37.590 38.487 -0.094 0.000 1.098 190 N HN 0.480 nan 8.380 nan 0.000 0.444 191 N N -1.684 117.005 118.700 -0.019 0.000 2.741 191 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 191 N C -0.744 174.754 175.510 -0.019 0.000 1.112 191 N CA 0.457 53.495 53.050 -0.019 0.000 0.750 191 N CB -0.730 37.740 38.487 -0.027 0.000 1.119 191 N HN 0.493 nan 8.380 nan 0.000 0.561 192 S N 1.031 116.731 115.700 0.001 0.000 2.516 192 S HA 0.164 4.634 4.470 -0.000 0.000 0.282 192 S C -0.718 173.856 174.600 -0.043 0.000 1.286 192 S CA -1.200 57.007 58.200 0.012 0.000 1.066 192 S CB 0.869 64.121 63.200 0.085 0.000 0.884 192 S HN 0.123 nan 8.310 nan 0.000 0.491 193 P HA 0.012 nan 4.420 nan 0.000 0.242 193 P C 0.177 177.285 177.300 -0.321 0.000 1.197 193 P CA 0.710 63.645 63.100 -0.276 0.000 0.765 193 P CB -0.117 31.348 31.700 -0.392 0.000 0.936 194 Y N -0.438 119.895 120.300 0.054 0.000 2.500 194 Y HA 0.192 4.742 4.550 -0.000 0.000 0.270 194 Y C 2.893 178.847 175.900 0.089 0.000 1.134 194 Y CA -0.196 57.952 58.100 0.081 0.000 1.293 194 Y CB -0.274 38.252 38.460 0.111 0.000 1.063 194 Y HN -0.176 nan 8.280 nan 0.000 0.534 195 R N 1.459 122.061 120.500 0.171 0.000 2.103 195 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 195 R C 1.877 178.250 176.300 0.122 0.000 1.132 195 R CA 2.159 58.343 56.100 0.140 0.000 0.925 195 R CB -0.095 30.261 30.300 0.093 0.000 0.842 195 R HN 0.217 nan 8.270 nan 0.000 0.430 196 K N -0.192 120.257 120.400 0.082 0.000 2.032 196 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 196 K C -0.811 175.836 176.600 0.078 0.000 1.048 196 K CA 1.733 58.060 56.287 0.067 0.000 0.927 196 K CB -0.849 31.674 32.500 0.038 0.000 0.712 196 K HN 0.397 nan 8.250 nan 0.000 0.441 197 P HA -0.137 nan 4.420 nan 0.000 0.220 197 P C 1.366 178.731 177.300 0.109 0.000 1.148 197 P CA 1.310 64.468 63.100 0.096 0.000 0.803 197 P CB -0.016 31.756 31.700 0.120 0.000 0.782 198 I N -0.125 120.536 120.570 0.152 0.000 2.286 198 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 198 I C 2.216 178.411 176.117 0.129 0.000 1.104 198 I CA 1.161 62.560 61.300 0.165 0.000 1.397 198 I CB -0.650 37.501 38.000 0.252 0.000 1.072 198 I HN -0.084 nan 8.210 nan 0.000 0.417 199 N N 0.677 119.447 118.700 0.117 0.000 2.084 199 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 199 N C 1.780 177.330 175.510 0.066 0.000 1.030 199 N CA 1.248 54.352 53.050 0.091 0.000 0.849 199 N CB -0.478 38.056 38.487 0.079 0.000 1.012 199 N HN 0.314 nan 8.380 nan 0.000 0.423 200 Q N 0.877 120.713 119.800 0.059 0.000 2.061 200 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 200 Q C 1.854 177.879 176.000 0.040 0.000 0.984 200 Q CA 2.022 57.851 55.803 0.043 0.000 0.846 200 Q CB -0.517 28.245 28.738 0.040 0.000 0.902 200 Q HN 0.353 nan 8.270 nan 0.000 0.421 201 A N 0.177 123.024 122.820 0.045 0.000 1.858 201 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 201 A C 2.061 179.674 177.584 0.048 0.000 1.190 201 A CA 1.569 53.625 52.037 0.032 0.000 0.617 201 A CB -1.067 17.939 19.000 0.009 0.000 0.827 201 A HN 0.494 nan 8.150 nan 0.000 0.443 202 L N -0.128 121.137 121.223 0.070 0.000 2.042 202 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 202 L C 2.349 179.252 176.870 0.055 0.000 1.076 202 L CA 1.758 56.653 54.840 0.091 0.000 0.749 202 L CB -0.497 41.627 42.059 0.109 0.000 0.893 202 L HN 0.432 nan 8.230 nan 0.000 0.432 203 L N -0.548 120.695 121.223 0.033 0.000 2.012 203 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 203 L C 2.356 179.238 176.870 0.021 0.000 1.073 203 L CA 1.386 56.233 54.840 0.010 0.000 0.748 203 L CB -0.841 41.225 42.059 0.011 0.000 0.891 203 L HN 0.382 nan 8.230 nan 0.000 0.431 204 N N 0.115 118.834 118.700 0.031 0.000 2.166 204 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 204 N C 1.963 177.504 175.510 0.052 0.000 1.019 204 N CA 1.151 54.221 53.050 0.034 0.000 0.856 204 N CB -0.288 38.216 38.487 0.028 0.000 0.993 204 N HN 0.307 nan 8.380 nan 0.000 0.426 205 L N 0.987 122.253 121.223 0.072 0.000 2.083 205 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 205 L C 2.155 179.120 176.870 0.160 0.000 1.083 205 L CA 1.220 56.129 54.840 0.115 0.000 0.752 205 L CB -0.209 41.939 42.059 0.148 0.000 0.899 205 L HN 0.146 nan 8.230 nan 0.000 0.433 206 K N -0.095 120.376 120.400 0.118 0.000 2.062 206 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 206 K C 1.990 178.632 176.600 0.071 0.000 1.051 206 K CA 1.085 57.427 56.287 0.092 0.000 0.941 206 K CB -0.007 32.448 32.500 -0.074 0.000 0.719 206 K HN 0.277 nan 8.250 nan 0.000 0.440 207 E N 1.004 121.230 120.200 0.043 0.000 2.153 207 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 207 E C 1.226 177.853 176.600 0.046 0.000 0.988 207 E CA 1.381 57.802 56.400 0.034 0.000 0.811 207 E CB -0.086 29.627 29.700 0.022 0.000 0.746 207 E HN 0.395 nan 8.360 nan 0.000 0.466 208 N N -0.824 117.911 118.700 0.057 0.000 2.398 208 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 208 N C 1.068 176.620 175.510 0.070 0.000 1.122 208 N CA 0.823 53.906 53.050 0.055 0.000 0.866 208 N CB 0.804 39.320 38.487 0.047 0.000 0.970 208 N HN 0.163 nan 8.380 nan 0.000 0.462 209 G N -1.146 107.712 108.800 0.096 0.000 2.241 209 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.244 209 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.244 209 G C 1.169 176.155 174.900 0.143 0.000 0.998 209 G CA 0.606 45.776 45.100 0.115 0.000 0.621 209 G HN 0.344 nan 8.290 nan 0.000 0.519 210 T N -0.085 114.550 114.554 0.135 0.000 2.665 210 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 210 T C 1.786 176.599 174.700 0.187 0.000 1.035 210 T CA 2.052 64.232 62.100 0.134 0.000 1.151 210 T CB -0.318 68.614 68.868 0.107 0.000 0.862 210 T HN 0.577 nan 8.240 nan 0.000 0.438 211 Y N 1.701 122.084 120.300 0.139 0.000 2.097 211 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 211 Y C 2.860 178.933 175.900 0.289 0.000 1.152 211 Y CA 1.721 59.949 58.100 0.213 0.000 1.136 211 Y CB -0.400 38.168 38.460 0.180 0.000 0.975 211 Y HN 0.058 nan 8.280 nan 0.000 0.498 212 Q N 0.021 120.048 119.800 0.378 0.000 2.096 212 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 212 Q C 2.394 178.537 176.000 0.238 0.000 0.993 212 Q CA 2.350 58.332 55.803 0.298 0.000 0.862 212 Q CB -0.456 28.416 28.738 0.223 0.000 0.915 212 Q HN 0.532 nan 8.270 nan 0.000 0.416 213 S N 0.588 116.397 115.700 0.181 0.000 2.382 213 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 213 S C 1.923 176.622 174.600 0.164 0.000 1.027 213 S CA 0.713 58.999 58.200 0.143 0.000 0.991 213 S CB -0.139 63.122 63.200 0.101 0.000 0.823 213 S HN 0.177 nan 8.310 nan 0.000 0.469 214 L N 0.263 121.601 121.223 0.192 0.000 2.056 214 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 214 L C 2.072 179.248 176.870 0.510 0.000 1.078 214 L CA 1.587 56.602 54.840 0.291 0.000 0.749 214 L CB -1.071 41.094 42.059 0.178 0.000 0.901 214 L HN 0.354 nan 8.230 nan 0.000 0.433 215 Y N 0.629 121.138 120.300 0.348 0.000 2.145 215 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 215 Y C 2.251 178.357 175.900 0.343 0.000 1.145 215 Y CA 1.904 60.219 58.100 0.357 0.000 1.148 215 Y CB -0.194 38.316 38.460 0.084 0.000 0.981 215 Y HN 0.269 nan 8.280 nan 0.000 0.507 216 D N 0.098 120.647 120.400 0.248 0.000 2.264 216 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 216 D C 1.963 178.252 176.300 -0.017 0.000 0.966 216 D CA 1.106 55.175 54.000 0.114 0.000 0.864 216 D CB -0.220 40.670 40.800 0.151 0.000 0.933 216 D HN 0.454 nan 8.370 nan 0.000 0.499 217 K N -0.509 119.876 120.400 -0.024 0.000 2.103 217 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 217 K C 1.299 177.608 176.600 -0.484 0.000 1.052 217 K CA 0.830 56.971 56.287 -0.244 0.000 0.945 217 K CB 0.032 32.371 32.500 -0.268 0.000 0.722 217 K HN 0.123 nan 8.250 nan 0.000 0.443 218 W N -0.604 120.552 121.300 -0.240 0.000 3.058 218 W HA 0.295 4.955 4.660 0.000 0.000 0.306 218 W C -0.163 175.763 176.519 -0.988 0.000 1.188 218 W CA -0.740 56.243 57.345 -0.603 0.000 1.651 218 W CB 0.486 29.480 29.460 -0.776 0.000 1.051 218 W HN -0.152 nan 8.180 nan 0.000 0.592 219 F N -0.366 119.432 119.950 -0.254 0.000 2.664 219 F HA 0.295 4.822 4.527 -0.000 0.000 0.329 219 F C -0.143 175.525 175.800 -0.219 0.000 1.090 219 F CA -1.375 56.431 58.000 -0.322 0.000 0.978 219 F CB 0.699 39.276 39.000 -0.705 0.000 1.378 219 F HN -0.500 nan 8.300 nan 0.000 0.495 220 D N 2.463 122.949 120.400 0.144 0.000 2.274 220 D HA 0.251 4.891 4.640 -0.000 0.000 0.239 220 D C -1.632 174.793 176.300 0.208 0.000 1.104 220 D CA -2.370 51.706 54.000 0.127 0.000 0.840 220 D CB 1.837 42.706 40.800 0.114 0.000 1.100 220 D HN 0.109 nan 8.370 nan 0.000 0.477 221 P HA -0.249 nan 4.420 nan 0.000 0.218 221 P C 1.030 178.437 177.300 0.178 0.000 1.152 221 P CA 1.613 64.870 63.100 0.262 0.000 0.857 221 P CB 0.097 31.897 31.700 0.166 0.000 0.787 222 K N -1.027 119.448 120.400 0.124 0.000 2.362 222 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 222 K C 1.430 178.081 176.600 0.085 0.000 1.046 222 K CA 1.020 57.357 56.287 0.083 0.000 0.952 222 K CB -0.632 31.905 32.500 0.063 0.000 0.753 222 K HN 0.028 nan 8.250 nan 0.000 0.466 223 N N 1.246 120.025 118.700 0.131 0.000 2.412 223 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 223 N C -0.048 175.520 175.510 0.096 0.000 1.101 223 N CA 0.199 53.323 53.050 0.125 0.000 0.881 223 N CB 0.453 39.044 38.487 0.174 0.000 0.969 223 N HN 0.181 nan 8.380 nan 0.000 0.459 224 S N 0.560 116.313 115.700 0.088 0.000 2.552 224 S HA 0.073 4.543 4.470 -0.000 0.000 0.289 224 S C 0.883 175.394 174.600 -0.149 0.000 1.304 224 S CA -0.182 57.959 58.200 -0.099 0.000 1.063 224 S CB 0.277 63.321 63.200 -0.261 0.000 0.848 224 S HN 0.193 nan 8.310 nan 0.000 0.499 225 L N 4.006 125.084 121.223 -0.242 0.000 2.912 225 L HA 0.337 4.677 4.340 -0.000 0.000 0.240 225 L C 0.545 177.282 176.870 -0.221 0.000 1.262 225 L CA -0.112 54.612 54.840 -0.194 0.000 1.058 225 L CB -1.074 40.874 42.059 -0.185 0.000 1.383 225 L HN 0.872 nan 8.230 nan 0.000 0.512 226 E N 0.000 120.060 120.200 -0.234 0.000 2.725 226 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 226 E CA 0.000 56.274 56.400 -0.210 0.000 0.976 226 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440