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 2p1f_1_A DATA FIRST_RESID 32 DATA SEQUENCE APKELSFGAR AELPRIHPVA SKLLRLMQKK ETNLCLSADV SLARELLQLA DATA SEQUENCE DALGPSICML KTHVDILNDF TLDVMKELIT LAKXHEFLIF EDRKFADIGN DATA SEQUENCE TVKKQYEGGI FKIASWADLV NAHVVPGSGV VKGLQEVGLP LHRGCLLIAE DATA SEQUENCE MSSTGSLATG DYTRAAVRMA EEHSEFVVGF ISGSRVSMKP EFLHLTPGVQ DATA SEQUENCE LEAGGDNLGQ QYNSPQEVIG KRGSDIIIVG RGIISAADRL EAAEMYRKAA DATA SEQUENCE WEAYLSRLG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.587 177.584 0.004 0.000 1.274 32 A CA 0.000 52.038 52.037 0.002 0.000 0.836 32 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 33 P HA 0.248 nan 4.420 nan 0.000 0.270 33 P C -0.305 176.998 177.300 0.006 0.000 1.223 33 P CA -0.275 62.834 63.100 0.014 0.000 0.785 33 P CB 0.480 32.196 31.700 0.027 0.000 0.923 34 K N 1.414 121.815 120.400 0.000 0.000 2.451 34 K HA -0.033 4.292 4.320 0.007 0.000 0.280 34 K C 0.119 176.714 176.600 -0.009 0.000 1.020 34 K CA -0.065 56.216 56.287 -0.011 0.000 1.008 34 K CB 0.214 32.706 32.500 -0.013 0.000 0.917 34 K HN 0.339 nan 8.250 nan 0.000 0.478 35 E N 3.490 123.675 120.200 -0.026 0.000 2.376 35 E HA 0.052 4.406 4.350 0.007 0.000 0.266 35 E C -0.747 175.831 176.600 -0.036 0.000 1.009 35 E CA 0.112 56.494 56.400 -0.030 0.000 0.902 35 E CB 0.468 30.126 29.700 -0.071 0.000 0.972 35 E HN 0.397 nan 8.360 nan 0.000 0.439 36 L N 3.042 124.261 121.223 -0.007 0.000 2.343 36 L HA 0.340 4.684 4.340 0.007 0.000 0.275 36 L C 0.415 177.278 176.870 -0.012 0.000 1.056 36 L CA -0.861 53.980 54.840 0.000 0.000 0.804 36 L CB 1.553 43.633 42.059 0.036 0.000 1.203 36 L HN 0.626 nan 8.230 nan 0.000 0.440 37 S N 0.694 116.390 115.700 -0.007 0.000 2.580 37 S HA 0.085 4.559 4.470 0.007 0.000 0.266 37 S C 1.051 175.711 174.600 0.100 0.000 1.354 37 S CA -0.283 57.931 58.200 0.023 0.000 1.008 37 S CB 0.348 63.592 63.200 0.073 0.000 0.898 37 S HN 0.382 nan 8.310 nan 0.000 0.555 38 F N 1.719 121.799 119.950 0.217 0.000 2.126 38 F HA 0.077 4.608 4.527 0.006 0.000 0.299 38 F C 2.736 178.597 175.800 0.102 0.000 1.096 38 F CA 1.305 59.364 58.000 0.099 0.000 1.255 38 F CB -1.530 37.491 39.000 0.034 0.000 0.997 38 F HN 0.798 nan 8.300 nan 0.000 0.479 39 G N -0.718 108.268 108.800 0.309 0.000 2.422 39 G HA2 -0.145 3.819 3.960 0.007 0.000 0.218 39 G HA3 -0.145 3.819 3.960 0.007 0.000 0.218 39 G C 1.883 176.867 174.900 0.139 0.000 1.146 39 G CA 0.912 46.131 45.100 0.199 0.000 0.769 39 G HN 0.486 nan 8.290 nan 0.000 0.547 40 A N 0.702 123.597 122.820 0.125 0.000 1.929 40 A HA 0.100 4.424 4.320 0.007 0.000 0.216 40 A C 2.413 180.048 177.584 0.085 0.000 1.176 40 A CA 1.336 53.424 52.037 0.086 0.000 0.628 40 A CB -0.314 18.724 19.000 0.064 0.000 0.816 40 A HN 0.334 nan 8.150 nan 0.000 0.444 41 R N -0.272 120.297 120.500 0.114 0.000 2.120 41 R HA -0.082 4.263 4.340 0.007 0.000 0.234 41 R C 2.253 178.601 176.300 0.080 0.000 1.123 41 R CA 1.086 57.250 56.100 0.105 0.000 0.975 41 R CB -0.445 29.950 30.300 0.158 0.000 0.866 41 R HN 0.494 nan 8.270 nan 0.000 0.446 42 A N 1.099 123.975 122.820 0.093 0.000 2.125 42 A HA -0.157 4.167 4.320 0.007 0.000 0.219 42 A C 1.440 179.048 177.584 0.040 0.000 1.156 42 A CA 1.224 53.299 52.037 0.063 0.000 0.671 42 A CB -0.133 18.912 19.000 0.074 0.000 0.794 42 A HN 0.335 nan 8.150 nan 0.000 0.459 43 E N -0.691 119.534 120.200 0.042 0.000 2.481 43 E HA 0.212 4.566 4.350 0.007 0.000 0.198 43 E C -0.415 176.196 176.600 0.017 0.000 1.027 43 E CA -0.455 55.962 56.400 0.028 0.000 0.900 43 E CB 0.086 29.806 29.700 0.033 0.000 0.993 43 E HN 0.541 nan 8.360 nan 0.000 0.482 44 L N 2.129 123.361 121.223 0.015 0.000 2.514 44 L HA -0.029 4.316 4.340 0.007 0.000 0.280 44 L C -1.414 175.452 176.870 -0.008 0.000 1.223 44 L CA -0.990 53.854 54.840 0.006 0.000 0.864 44 L CB 0.176 42.235 42.059 0.001 0.000 1.118 44 L HN -0.151 nan 8.230 nan 0.000 0.494 45 P HA -0.179 nan 4.420 nan 0.000 0.216 45 P C 0.773 178.058 177.300 -0.024 0.000 1.154 45 P CA 1.601 64.695 63.100 -0.010 0.000 0.865 45 P CB 0.130 31.828 31.700 -0.003 0.000 0.789 46 R N -1.577 118.903 120.500 -0.034 0.000 2.426 46 R HA 0.185 4.530 4.340 0.007 0.000 0.263 46 R C 0.391 176.633 176.300 -0.097 0.000 0.961 46 R CA -0.627 55.440 56.100 -0.056 0.000 1.086 46 R CB -0.421 29.849 30.300 -0.051 0.000 1.186 46 R HN 0.197 nan 8.270 nan 0.000 0.537 47 I N 1.234 121.758 120.570 -0.077 0.000 2.634 47 I HA -0.081 4.093 4.170 0.007 0.000 0.284 47 I C 0.515 176.600 176.117 -0.054 0.000 1.124 47 I CA -0.191 61.061 61.300 -0.080 0.000 1.417 47 I CB 0.265 38.239 38.000 -0.042 0.000 1.396 47 I HN 0.112 nan 8.210 nan 0.000 0.571 48 H N 8.719 127.706 119.070 -0.138 0.000 2.582 48 H HA 0.233 4.794 4.556 0.008 0.000 0.345 48 H C -2.016 173.277 175.328 -0.059 0.000 1.104 48 H CA -1.743 54.247 56.048 -0.096 0.000 1.390 48 H CB 1.489 31.175 29.762 -0.126 0.000 1.461 48 H HN 0.430 nan 8.280 nan 0.000 0.551 49 P HA -0.187 nan 4.420 nan 0.000 0.216 49 P C 1.624 178.995 177.300 0.119 0.000 1.150 49 P CA 0.921 64.005 63.100 -0.028 0.000 0.843 49 P CB 0.354 32.002 31.700 -0.087 0.000 0.787 50 V N -0.099 120.021 119.914 0.343 0.000 2.379 50 V HA -0.206 3.918 4.120 0.007 0.000 0.245 50 V C 2.473 178.607 176.094 0.067 0.000 1.044 50 V CA 2.089 64.501 62.300 0.185 0.000 1.036 50 V CB -1.716 30.188 31.823 0.134 0.000 0.664 50 V HN 0.099 nan 8.190 nan 0.000 0.453 51 A N -0.566 122.289 122.820 0.060 0.000 1.902 51 A HA -0.245 4.079 4.320 0.007 0.000 0.217 51 A C 2.562 180.144 177.584 -0.005 0.000 1.181 51 A CA 2.271 54.291 52.037 -0.027 0.000 0.623 51 A CB -0.799 18.162 19.000 -0.065 0.000 0.818 51 A HN 0.474 nan 8.150 nan 0.000 0.443 52 S N -0.532 115.182 115.700 0.022 0.000 2.356 52 S HA -0.221 4.254 4.470 0.007 0.000 0.223 52 S C 2.143 176.755 174.600 0.019 0.000 1.032 52 S CA 1.968 60.180 58.200 0.020 0.000 1.005 52 S CB -0.332 62.878 63.200 0.016 0.000 0.867 52 S HN 0.619 nan 8.310 nan 0.000 0.449 53 K N 0.052 120.465 120.400 0.021 0.000 2.032 53 K HA -0.140 4.185 4.320 0.007 0.000 0.209 53 K C 2.171 178.774 176.600 0.006 0.000 1.048 53 K CA 1.607 57.904 56.287 0.017 0.000 0.927 53 K CB -0.395 32.119 32.500 0.022 0.000 0.712 53 K HN 0.370 nan 8.250 nan 0.000 0.441 54 L N 1.616 122.834 121.223 -0.008 0.000 1.989 54 L HA -0.160 4.185 4.340 0.007 0.000 0.211 54 L C 2.042 178.875 176.870 -0.062 0.000 1.071 54 L CA 1.603 56.421 54.840 -0.036 0.000 0.749 54 L CB -0.539 41.480 42.059 -0.066 0.000 0.890 54 L HN 0.239 nan 8.230 nan 0.000 0.431 55 L N -0.853 120.339 121.223 -0.052 0.000 2.042 55 L HA -0.229 4.115 4.340 0.007 0.000 0.210 55 L C 2.790 179.683 176.870 0.037 0.000 1.076 55 L CA 1.390 56.210 54.840 -0.035 0.000 0.749 55 L CB -0.529 41.557 42.059 0.045 0.000 0.893 55 L HN 0.258 nan 8.230 nan 0.000 0.432 56 R N 0.070 120.596 120.500 0.043 0.000 2.083 56 R HA -0.196 4.149 4.340 0.007 0.000 0.237 56 R C 2.269 178.599 176.300 0.049 0.000 1.137 56 R CA 1.855 57.991 56.100 0.060 0.000 0.951 56 R CB -0.608 29.717 30.300 0.042 0.000 0.851 56 R HN 0.333 nan 8.270 nan 0.000 0.434 57 L N -1.705 119.529 121.223 0.019 0.000 2.156 57 L HA 0.023 4.368 4.340 0.007 0.000 0.208 57 L C 2.105 178.970 176.870 -0.008 0.000 1.095 57 L CA 1.491 56.337 54.840 0.011 0.000 0.770 57 L CB -0.567 41.502 42.059 0.015 0.000 0.914 57 L HN 0.009 nan 8.230 nan 0.000 0.439 58 M N -0.390 119.191 119.600 -0.032 0.000 2.080 58 M HA -0.199 4.286 4.480 0.007 0.000 0.260 58 M C 2.469 178.814 176.300 0.075 0.000 1.068 58 M CA 2.026 57.292 55.300 -0.056 0.000 1.109 58 M CB -0.441 31.993 32.600 -0.278 0.000 1.342 58 M HN 0.387 nan 8.290 nan 0.000 0.405 59 Q N 0.998 120.922 119.800 0.207 0.000 2.030 59 Q HA -0.206 4.139 4.340 0.007 0.000 0.204 59 Q C 1.893 177.971 176.000 0.131 0.000 0.986 59 Q CA 2.008 58.008 55.803 0.329 0.000 0.843 59 Q CB -0.260 28.655 28.738 0.295 0.000 0.904 59 Q HN 0.407 nan 8.270 nan 0.000 0.420 60 K N -0.273 120.162 120.400 0.059 0.000 2.057 60 K HA -0.146 4.178 4.320 0.007 0.000 0.207 60 K C 1.437 178.004 176.600 -0.056 0.000 1.049 60 K CA 1.533 57.829 56.287 0.016 0.000 0.931 60 K CB 0.007 32.518 32.500 0.018 0.000 0.714 60 K HN 0.084 nan 8.250 nan 0.000 0.440 61 K N 0.407 120.743 120.400 -0.107 0.000 2.393 61 K HA 0.046 4.370 4.320 0.007 0.000 0.193 61 K C -0.593 175.790 176.600 -0.362 0.000 1.026 61 K CA 0.231 56.420 56.287 -0.163 0.000 1.064 61 K CB 0.512 32.953 32.500 -0.097 0.000 0.833 61 K HN 0.190 nan 8.250 nan 0.000 0.521 62 E N 1.132 120.942 120.200 -0.650 0.000 2.252 62 E HA -0.198 4.157 4.350 0.007 0.000 0.218 62 E C -0.625 175.269 176.600 -1.176 0.000 1.253 62 E CA 0.565 55.995 56.400 -1.616 0.000 0.705 62 E CB -1.546 27.361 29.700 -1.322 0.000 1.172 62 E HN 0.171 nan 8.360 nan 0.000 0.369 63 T N 0.745 114.936 114.554 -0.607 0.000 2.971 63 T HA 0.405 4.759 4.350 0.007 0.000 0.304 63 T C -0.521 174.230 174.700 0.087 0.000 1.038 63 T CA -0.651 61.379 62.100 -0.116 0.000 1.007 63 T CB 0.830 69.643 68.868 -0.091 0.000 1.055 63 T HN 0.259 nan 8.240 nan 0.000 0.451 64 N N 4.658 123.496 118.700 0.230 0.000 2.497 64 N HA 0.207 4.951 4.740 0.007 0.000 0.284 64 N C -0.722 174.840 175.510 0.086 0.000 1.459 64 N CA -0.513 52.592 53.050 0.092 0.000 0.899 64 N CB 0.253 38.806 38.487 0.111 0.000 1.316 64 N HN 0.409 nan 8.380 nan 0.000 0.500 65 L N 0.604 121.867 121.223 0.067 0.000 2.282 65 L HA 0.531 4.876 4.340 0.007 0.000 0.288 65 L C -0.784 176.087 176.870 0.000 0.000 1.033 65 L CA -0.889 53.981 54.840 0.049 0.000 0.807 65 L CB 1.317 43.411 42.059 0.057 0.000 1.209 65 L HN 0.299 nan 8.230 nan 0.000 0.423 66 C N 6.668 125.967 119.300 -0.001 0.000 2.281 66 C HA 0.588 5.052 4.460 0.007 0.000 0.325 66 C C -0.181 174.774 174.990 -0.058 0.000 1.282 66 C CA -1.020 57.991 59.018 -0.011 0.000 1.640 66 C CB 0.016 27.789 27.740 0.054 0.000 2.288 66 C HN 0.870 nan 8.230 nan 0.000 0.507 67 L N 6.126 127.284 121.223 -0.109 0.000 2.313 67 L HA 0.390 4.735 4.340 0.007 0.000 0.282 67 L C 0.511 177.302 176.870 -0.130 0.000 1.092 67 L CA 0.860 55.617 54.840 -0.139 0.000 0.831 67 L CB 1.236 43.185 42.059 -0.182 0.000 1.159 67 L HN 0.784 nan 8.230 nan 0.000 0.442 68 S N 4.776 120.402 115.700 -0.124 0.000 2.411 68 S HA 0.568 5.042 4.470 0.007 0.000 0.304 68 S C 0.375 174.911 174.600 -0.107 0.000 1.098 68 S CA -0.380 57.743 58.200 -0.128 0.000 1.068 68 S CB -0.065 63.077 63.200 -0.097 0.000 1.032 68 S HN 0.878 nan 8.310 nan 0.000 0.511 69 A N 4.703 127.454 122.820 -0.115 0.000 3.056 69 A HA 0.288 4.612 4.320 0.007 0.000 0.274 69 A C -0.203 177.351 177.584 -0.050 0.000 1.661 69 A CA -0.549 51.437 52.037 -0.086 0.000 1.363 69 A CB -0.300 18.645 19.000 -0.091 0.000 1.139 69 A HN 0.729 nan 8.150 nan 0.000 0.598 70 D N 1.787 122.170 120.400 -0.028 0.000 2.522 70 D HA 0.349 4.994 4.640 0.007 0.000 0.218 70 D C 0.077 176.376 176.300 -0.001 0.000 1.149 70 D CA 0.437 54.444 54.000 0.012 0.000 0.981 70 D CB 0.652 41.471 40.800 0.032 0.000 1.041 70 D HN 0.388 nan 8.370 nan 0.000 0.518 71 V N -1.184 118.728 119.914 -0.004 0.000 3.102 71 V HA 0.636 4.760 4.120 0.007 0.000 0.312 71 V C 0.809 176.904 176.094 0.001 0.000 1.135 71 V CA -0.866 61.431 62.300 -0.006 0.000 1.022 71 V CB 1.979 33.794 31.823 -0.013 0.000 1.056 71 V HN 0.161 nan 8.190 nan 0.000 0.436 72 S N 1.448 117.151 115.700 0.004 0.000 2.539 72 S HA 0.444 4.919 4.470 0.007 0.000 0.221 72 S C 0.198 174.809 174.600 0.018 0.000 0.987 72 S CA -0.178 58.029 58.200 0.013 0.000 0.929 72 S CB -0.373 62.833 63.200 0.011 0.000 0.832 72 S HN 0.626 nan 8.310 nan 0.000 0.492 73 L N 1.696 122.924 121.223 0.009 0.000 2.313 73 L HA 0.607 4.952 4.340 0.007 0.000 0.283 73 L C 1.388 178.258 176.870 -0.000 0.000 1.013 73 L CA -0.590 54.254 54.840 0.007 0.000 0.816 73 L CB 1.559 43.619 42.059 0.002 0.000 1.236 73 L HN 0.205 nan 8.230 nan 0.000 0.419 74 A N 3.283 126.102 122.820 -0.002 0.000 1.917 74 A HA -0.244 4.081 4.320 0.007 0.000 0.219 74 A C 2.243 179.815 177.584 -0.021 0.000 1.182 74 A CA 1.977 54.003 52.037 -0.019 0.000 0.633 74 A CB -0.363 18.614 19.000 -0.038 0.000 0.819 74 A HN 0.869 nan 8.150 nan 0.000 0.448 75 R N -0.075 120.416 120.500 -0.015 0.000 2.096 75 R HA -0.121 4.223 4.340 0.007 0.000 0.235 75 R C 2.018 178.312 176.300 -0.009 0.000 1.127 75 R CA 1.891 57.983 56.100 -0.012 0.000 0.968 75 R CB -0.327 29.967 30.300 -0.009 0.000 0.861 75 R HN 0.725 nan 8.270 nan 0.000 0.440 76 E N -0.276 119.919 120.200 -0.010 0.000 2.047 76 E HA -0.189 4.165 4.350 0.007 0.000 0.191 76 E C 1.857 178.448 176.600 -0.015 0.000 0.987 76 E CA 1.239 57.632 56.400 -0.011 0.000 0.799 76 E CB -0.198 29.495 29.700 -0.011 0.000 0.752 76 E HN 0.209 nan 8.360 nan 0.000 0.449 77 L N 1.112 122.325 121.223 -0.017 0.000 2.042 77 L HA -0.201 4.143 4.340 0.007 0.000 0.210 77 L C 1.975 178.839 176.870 -0.011 0.000 1.076 77 L CA 1.685 56.512 54.840 -0.022 0.000 0.749 77 L CB -0.300 41.743 42.059 -0.027 0.000 0.893 77 L HN 0.105 nan 8.230 nan 0.000 0.432 78 L N -1.205 120.016 121.223 -0.003 0.000 2.109 78 L HA -0.145 4.200 4.340 0.007 0.000 0.207 78 L C 2.647 179.533 176.870 0.027 0.000 1.086 78 L CA 1.089 55.940 54.840 0.018 0.000 0.760 78 L CB -0.556 41.507 42.059 0.006 0.000 0.910 78 L HN 0.377 nan 8.230 nan 0.000 0.437 79 Q N -0.070 119.736 119.800 0.010 0.000 2.119 79 Q HA -0.154 4.191 4.340 0.007 0.000 0.201 79 Q C 2.373 178.371 176.000 -0.003 0.000 0.972 79 Q CA 1.183 56.991 55.803 0.009 0.000 0.847 79 Q CB -0.038 28.700 28.738 0.000 0.000 0.903 79 Q HN 0.504 nan 8.270 nan 0.000 0.433 80 L N -0.020 121.192 121.223 -0.018 0.000 2.027 80 L HA -0.162 4.182 4.340 0.007 0.000 0.206 80 L C 2.504 179.337 176.870 -0.061 0.000 1.074 80 L CA 0.976 55.789 54.840 -0.045 0.000 0.745 80 L CB -0.544 41.481 42.059 -0.056 0.000 0.898 80 L HN 0.204 nan 8.230 nan 0.000 0.433 81 A N -0.302 122.501 122.820 -0.029 0.000 1.908 81 A HA -0.290 4.035 4.320 0.007 0.000 0.218 81 A C 1.977 179.623 177.584 0.104 0.000 1.181 81 A CA 2.196 54.233 52.037 0.000 0.000 0.627 81 A CB -0.607 18.481 19.000 0.146 0.000 0.818 81 A HN 0.426 nan 8.150 nan 0.000 0.445 82 D N -0.336 120.136 120.400 0.120 0.000 2.097 82 D HA -0.005 4.640 4.640 0.007 0.000 0.197 82 D C 2.110 178.364 176.300 -0.076 0.000 0.984 82 D CA 1.690 55.783 54.000 0.155 0.000 0.826 82 D CB -0.267 40.627 40.800 0.157 0.000 0.973 82 D HN 0.310 nan 8.370 nan 0.000 0.460 83 A N -0.413 122.370 122.820 -0.063 0.000 1.930 83 A HA -0.030 4.294 4.320 0.007 0.000 0.217 83 A C 2.042 179.538 177.584 -0.147 0.000 1.175 83 A CA 0.917 52.898 52.037 -0.093 0.000 0.627 83 A CB -0.431 18.538 19.000 -0.051 0.000 0.815 83 A HN 0.306 nan 8.150 nan 0.000 0.443 84 L N -0.558 120.574 121.223 -0.152 0.000 2.529 84 L HA 0.202 4.546 4.340 0.007 0.000 0.223 84 L C 2.466 179.210 176.870 -0.209 0.000 1.113 84 L CA 0.929 55.673 54.840 -0.160 0.000 0.861 84 L CB -0.612 41.359 42.059 -0.146 0.000 1.012 84 L HN 0.361 nan 8.230 nan 0.000 0.461 85 G N 1.089 109.735 108.800 -0.256 0.000 2.513 85 G HA2 -0.254 3.710 3.960 0.007 0.000 0.219 85 G HA3 -0.254 3.710 3.960 0.007 0.000 0.219 85 G C -0.598 174.287 174.900 -0.024 0.000 1.160 85 G CA 0.884 45.919 45.100 -0.108 0.000 0.767 85 G HN 0.296 nan 8.290 nan 0.000 0.571 86 P HA 0.014 nan 4.420 nan 0.000 0.221 86 P C 1.801 179.077 177.300 -0.039 0.000 1.145 86 P CA 1.311 64.385 63.100 -0.043 0.000 0.795 86 P CB 0.102 31.756 31.700 -0.076 0.000 0.775 87 S N -0.922 114.737 115.700 -0.069 0.000 2.548 87 S HA 0.149 4.624 4.470 0.007 0.000 0.215 87 S C 0.997 175.564 174.600 -0.055 0.000 0.976 87 S CA -0.128 58.036 58.200 -0.061 0.000 0.908 87 S CB -0.503 62.664 63.200 -0.056 0.000 0.781 87 S HN 0.189 nan 8.310 nan 0.000 0.519 88 I N -1.675 118.858 120.570 -0.062 0.000 2.740 88 I HA 0.468 4.642 4.170 0.007 0.000 0.303 88 I C 0.969 177.084 176.117 -0.004 0.000 1.044 88 I CA -1.243 60.013 61.300 -0.073 0.000 1.064 88 I CB 1.661 39.542 38.000 -0.198 0.000 1.249 88 I HN 0.101 nan 8.210 nan 0.000 0.433 89 C N 2.754 122.054 119.300 0.000 0.000 2.634 89 C HA 0.506 4.970 4.460 0.007 0.000 0.268 89 C C 0.497 175.555 174.990 0.113 0.000 1.322 89 C CA -0.236 58.809 59.018 0.045 0.000 1.737 89 C CB -0.579 27.144 27.740 -0.029 0.000 1.976 89 C HN 0.864 nan 8.230 nan 0.000 0.547 90 M N 0.514 120.147 119.600 0.056 0.000 2.471 90 M HA 0.558 5.042 4.480 0.007 0.000 0.284 90 M C -2.406 173.862 176.300 -0.054 0.000 1.203 90 M CA -0.618 54.742 55.300 0.101 0.000 0.915 90 M CB 2.104 34.765 32.600 0.102 0.000 1.734 90 M HN 0.255 nan 8.290 nan 0.000 0.485 91 L N 3.818 125.037 121.223 -0.007 0.000 2.349 91 L HA 0.599 4.943 4.340 0.007 0.000 0.278 91 L C -1.291 175.587 176.870 0.014 0.000 0.996 91 L CA -0.370 54.395 54.840 -0.125 0.000 0.825 91 L CB 1.429 43.320 42.059 -0.279 0.000 1.243 91 L HN 0.737 nan 8.230 nan 0.000 0.412 92 K N 3.345 123.695 120.400 -0.084 0.000 2.185 92 K HA 0.559 4.884 4.320 0.007 0.000 0.269 92 K C -0.732 175.702 176.600 -0.276 0.000 0.987 92 K CA -0.416 55.726 56.287 -0.242 0.000 0.865 92 K CB 1.270 33.535 32.500 -0.392 0.000 1.090 92 K HN 0.697 nan 8.250 nan 0.000 0.450 93 T N 0.234 114.615 114.554 -0.288 0.000 2.918 93 T HA 0.352 4.707 4.350 0.007 0.000 0.286 93 T C -0.479 174.001 174.700 -0.367 0.000 1.026 93 T CA -0.864 61.111 62.100 -0.209 0.000 1.031 93 T CB 1.195 70.048 68.868 -0.024 0.000 1.046 93 T HN 0.523 nan 8.240 nan 0.000 0.479 94 H N 2.201 121.183 119.070 -0.146 0.000 2.736 94 H HA 0.325 4.885 4.556 0.007 0.000 0.271 94 H C 1.040 176.251 175.328 -0.195 0.000 1.184 94 H CA -0.530 55.413 56.048 -0.174 0.000 1.378 94 H CB 1.460 31.131 29.762 -0.153 0.000 1.428 94 H HN 0.548 nan 8.280 nan 0.000 0.500 95 V N 2.716 122.526 119.914 -0.173 0.000 2.453 95 V HA -0.244 3.881 4.120 0.007 0.000 0.252 95 V C 1.739 177.510 176.094 -0.539 0.000 1.068 95 V CA 2.524 64.582 62.300 -0.402 0.000 1.070 95 V CB 0.005 31.457 31.823 -0.617 0.000 0.664 95 V HN 0.726 nan 8.190 nan 0.000 0.461 96 D N 0.009 120.117 120.400 -0.487 0.000 2.363 96 D HA -0.090 4.555 4.640 0.007 0.000 0.226 96 D C 1.433 177.721 176.300 -0.019 0.000 1.020 96 D CA 1.085 54.976 54.000 -0.181 0.000 0.892 96 D CB -0.430 40.347 40.800 -0.038 0.000 0.900 96 D HN 0.723 nan 8.370 nan 0.000 0.531 97 I N -3.561 116.986 120.570 -0.038 0.000 4.139 97 I HA 0.249 4.423 4.170 0.007 0.000 0.335 97 I C 0.430 176.564 176.117 0.029 0.000 1.327 97 I CA -0.548 60.750 61.300 -0.004 0.000 1.112 97 I CB 0.162 38.142 38.000 -0.033 0.000 1.058 97 I HN -0.241 nan 8.210 nan 0.000 0.396 98 L N 3.137 124.386 121.223 0.043 0.000 2.530 98 L HA 0.150 4.494 4.340 0.007 0.000 0.273 98 L C 0.916 177.861 176.870 0.125 0.000 1.141 98 L CA -0.019 54.871 54.840 0.083 0.000 0.905 98 L CB 0.218 42.354 42.059 0.128 0.000 1.202 98 L HN 0.274 nan 8.230 nan 0.000 0.473 99 N N 2.061 120.812 118.700 0.086 0.000 2.289 99 N HA -0.136 4.609 4.740 0.007 0.000 0.184 99 N C 0.508 176.081 175.510 0.105 0.000 1.016 99 N CA 1.067 54.168 53.050 0.085 0.000 0.872 99 N CB -0.011 38.507 38.487 0.051 0.000 0.973 99 N HN 0.647 nan 8.380 nan 0.000 0.433 100 D N -1.024 119.437 120.400 0.101 0.000 2.788 100 D HA 0.013 4.657 4.640 0.007 0.000 0.289 100 D C -0.182 176.174 176.300 0.094 0.000 1.340 100 D CA -0.785 53.264 54.000 0.082 0.000 0.831 100 D CB -1.241 39.578 40.800 0.030 0.000 1.103 100 D HN 0.016 nan 8.370 nan 0.000 0.476 101 F N 2.795 122.775 119.950 0.050 0.000 2.623 101 F HA 0.280 4.811 4.527 0.008 0.000 0.383 101 F C 0.319 176.153 175.800 0.057 0.000 1.077 101 F CA 0.462 58.498 58.000 0.060 0.000 1.268 101 F CB 0.596 39.709 39.000 0.188 0.000 1.053 101 F HN 0.111 nan 8.300 nan 0.000 0.571 102 T N 3.650 117.591 114.554 -1.021 0.000 2.864 102 T HA 0.382 4.737 4.350 0.007 0.000 0.299 102 T C 0.624 174.588 174.700 -1.227 0.000 1.166 102 T CA -0.957 60.579 62.100 -0.941 0.000 1.007 102 T CB 1.218 69.865 68.868 -0.368 0.000 1.219 102 T HN 0.647 nan 8.240 nan 0.000 0.506 103 L N 0.374 121.208 121.223 -0.649 0.000 2.191 103 L HA 0.005 4.349 4.340 0.007 0.000 0.212 103 L C 2.358 179.074 176.870 -0.256 0.000 1.103 103 L CA 1.455 56.103 54.840 -0.321 0.000 0.769 103 L CB -0.525 41.535 42.059 0.001 0.000 0.908 103 L HN 0.816 nan 8.230 nan 0.000 0.438 104 D N -0.359 119.900 120.400 -0.235 0.000 2.123 104 D HA -0.173 4.471 4.640 0.007 0.000 0.196 104 D C 2.183 178.369 176.300 -0.191 0.000 0.992 104 D CA 1.006 54.908 54.000 -0.164 0.000 0.833 104 D CB 0.157 40.880 40.800 -0.129 0.000 0.954 104 D HN 0.001 nan 8.370 nan 0.000 0.455 105 V N 0.446 120.195 119.914 -0.275 0.000 2.332 105 V HA -0.280 3.844 4.120 0.007 0.000 0.248 105 V C 2.279 178.229 176.094 -0.240 0.000 1.055 105 V CA 1.369 63.525 62.300 -0.240 0.000 1.038 105 V CB -0.402 31.252 31.823 -0.283 0.000 0.651 105 V HN 0.346 nan 8.190 nan 0.000 0.450 106 M N -0.309 119.085 119.600 -0.343 0.000 2.229 106 M HA -0.109 4.376 4.480 0.007 0.000 0.264 106 M C 2.087 178.296 176.300 -0.151 0.000 1.063 106 M CA 1.453 56.534 55.300 -0.365 0.000 1.114 106 M CB -1.335 30.839 32.600 -0.710 0.000 1.387 106 M HN 0.368 nan 8.290 nan 0.000 0.420 107 K N 1.127 121.464 120.400 -0.106 0.000 2.032 107 K HA -0.185 4.139 4.320 0.007 0.000 0.209 107 K C 1.697 178.271 176.600 -0.043 0.000 1.048 107 K CA 1.612 57.874 56.287 -0.041 0.000 0.927 107 K CB 0.002 32.478 32.500 -0.038 0.000 0.712 107 K HN 0.424 nan 8.250 nan 0.000 0.441 108 E N 0.677 120.840 120.200 -0.062 0.000 2.085 108 E HA -0.223 4.131 4.350 0.007 0.000 0.194 108 E C 2.094 178.682 176.600 -0.021 0.000 0.994 108 E CA 1.165 57.539 56.400 -0.043 0.000 0.801 108 E CB -0.188 29.482 29.700 -0.049 0.000 0.743 108 E HN 0.217 nan 8.360 nan 0.000 0.453 109 L N 1.212 122.419 121.223 -0.025 0.000 2.046 109 L HA -0.141 4.204 4.340 0.007 0.000 0.208 109 L C 2.102 178.993 176.870 0.035 0.000 1.077 109 L CA 1.431 56.291 54.840 0.033 0.000 0.747 109 L CB -0.218 41.846 42.059 0.008 0.000 0.896 109 L HN 0.089 nan 8.230 nan 0.000 0.432 110 I N -1.046 119.532 120.570 0.012 0.000 2.208 110 I HA -0.328 3.846 4.170 0.007 0.000 0.245 110 I C 2.226 178.300 176.117 -0.071 0.000 1.097 110 I CA 1.726 63.023 61.300 -0.005 0.000 1.363 110 I CB -0.686 37.338 38.000 0.039 0.000 1.051 110 I HN 0.269 nan 8.210 nan 0.000 0.413 111 T N 1.317 115.837 114.554 -0.057 0.000 2.720 111 T HA -0.176 4.178 4.350 0.007 0.000 0.268 111 T C 1.918 176.540 174.700 -0.130 0.000 1.037 111 T CA 1.401 63.452 62.100 -0.082 0.000 1.144 111 T CB -0.351 68.483 68.868 -0.058 0.000 0.864 111 T HN 0.251 nan 8.240 nan 0.000 0.444 112 L N 0.599 121.772 121.223 -0.084 0.000 2.046 112 L HA -0.074 4.270 4.340 0.007 0.000 0.208 112 L C 3.061 179.743 176.870 -0.313 0.000 1.077 112 L CA 1.179 55.986 54.840 -0.056 0.000 0.747 112 L CB -0.701 41.479 42.059 0.203 0.000 0.896 112 L HN 0.241 nan 8.230 nan 0.000 0.432 113 A N -0.106 122.371 122.820 -0.571 0.000 1.908 113 A HA -0.146 4.179 4.320 0.007 0.000 0.218 113 A C 1.518 178.693 177.584 -0.683 0.000 1.181 113 A CA 1.127 52.395 52.037 -1.282 0.000 0.627 113 A CB -0.312 18.265 19.000 -0.705 0.000 0.818 113 A HN 0.269 nan 8.150 nan 0.000 0.445 117 E N 0.430 120.602 120.200 -0.047 0.000 2.484 117 E HA -0.161 4.193 4.350 0.007 0.000 0.181 117 E C -1.011 175.636 176.600 0.078 0.000 1.458 117 E CA 0.818 57.194 56.400 -0.039 0.000 0.667 117 E CB -1.699 28.009 29.700 0.014 0.000 1.125 117 E HN 0.338 nan 8.360 nan 0.000 0.384 118 F N -1.484 118.496 119.950 0.050 0.000 2.626 118 F HA 0.711 5.242 4.527 0.007 0.000 0.311 118 F C -0.616 175.213 175.800 0.049 0.000 1.088 118 F CA -1.537 56.487 58.000 0.039 0.000 0.949 118 F CB 1.007 40.034 39.000 0.044 0.000 1.322 118 F HN -0.071 nan 8.300 nan 0.000 0.461 119 L N 2.360 123.772 121.223 0.315 0.000 2.399 119 L HA 0.530 4.875 4.340 0.007 0.000 0.265 119 L C -0.365 176.730 176.870 0.375 0.000 1.089 119 L CA -0.959 54.020 54.840 0.232 0.000 0.802 119 L CB 1.612 43.751 42.059 0.133 0.000 1.180 119 L HN 0.602 nan 8.230 nan 0.000 0.454 120 I N 1.839 122.598 120.570 0.315 0.000 2.354 120 I HA 0.232 4.407 4.170 0.007 0.000 0.292 120 I C -0.872 175.463 176.117 0.363 0.000 0.989 120 I CA -0.273 61.249 61.300 0.371 0.000 1.188 120 I CB 1.550 39.797 38.000 0.411 0.000 1.342 120 I HN 0.297 nan 8.210 nan 0.000 0.457 121 F N 7.025 127.056 119.950 0.134 0.000 2.445 121 F HA 0.448 4.979 4.527 0.006 0.000 0.348 121 F C -0.213 175.613 175.800 0.044 0.000 1.125 121 F CA -1.580 56.449 58.000 0.048 0.000 0.983 121 F CB 1.119 40.114 39.000 -0.008 0.000 1.198 121 F HN 0.392 nan 8.300 nan 0.000 0.436 122 E N 3.963 124.297 120.200 0.223 0.000 2.152 122 E HA 0.132 4.487 4.350 0.007 0.000 0.285 122 E C -0.849 175.590 176.600 -0.267 0.000 1.043 122 E CA -0.006 56.371 56.400 -0.038 0.000 0.839 122 E CB 0.525 30.233 29.700 0.013 0.000 1.069 122 E HN 0.493 nan 8.360 nan 0.000 0.399 123 D N 3.971 123.988 120.400 -0.638 0.000 2.713 123 D HA 0.056 4.700 4.640 0.007 0.000 0.229 123 D C 0.660 176.791 176.300 -0.281 0.000 1.136 123 D CA -0.107 53.495 54.000 -0.663 0.000 1.010 123 D CB 0.008 40.185 40.800 -1.038 0.000 1.084 123 D HN 0.357 nan 8.370 nan 0.000 0.495 124 R N 1.764 122.101 120.500 -0.272 0.000 2.200 124 R HA 0.095 4.439 4.340 0.007 0.000 0.208 124 R C 0.386 176.450 176.300 -0.393 0.000 1.033 124 R CA 0.402 56.251 56.100 -0.419 0.000 1.000 124 R CB -0.214 29.586 30.300 -0.833 0.000 0.906 124 R HN 0.101 nan 8.270 nan 0.000 0.462 125 K N 0.807 121.057 120.400 -0.251 0.000 3.278 125 K HA -0.202 4.123 4.320 0.007 0.000 0.270 125 K C -0.969 175.588 176.600 -0.072 0.000 0.955 125 K CA 0.528 56.719 56.287 -0.160 0.000 0.723 125 K CB -2.006 30.432 32.500 -0.103 0.000 1.382 125 K HN 0.154 nan 8.250 nan 0.000 0.461 126 F N 0.516 120.459 119.950 -0.012 0.000 2.629 126 F HA -0.036 4.495 4.527 0.006 0.000 0.369 126 F C 1.385 177.228 175.800 0.071 0.000 1.125 126 F CA 1.033 59.043 58.000 0.016 0.000 1.330 126 F CB 0.592 39.567 39.000 -0.042 0.000 1.071 126 F HN 0.372 nan 8.300 nan 0.000 0.595 127 A N 1.943 124.930 122.820 0.279 0.000 2.683 127 A HA 0.203 4.527 4.320 0.007 0.000 0.207 127 A C -0.582 177.092 177.584 0.151 0.000 0.945 127 A CA -0.457 51.714 52.037 0.223 0.000 1.233 127 A CB -0.255 18.895 19.000 0.250 0.000 1.227 127 A HN 0.643 nan 8.150 nan 0.000 0.470 128 D N 0.036 120.523 120.400 0.146 0.000 2.654 128 D HA 0.531 5.175 4.640 0.007 0.000 0.255 128 D C 0.448 176.790 176.300 0.071 0.000 1.101 128 D CA -0.365 53.695 54.000 0.100 0.000 1.116 128 D CB 1.611 42.477 40.800 0.111 0.000 1.348 128 D HN 0.462 nan 8.370 nan 0.000 0.609 129 I N -1.540 119.060 120.570 0.050 0.000 2.938 129 I HA 0.288 4.462 4.170 0.007 0.000 0.285 129 I C 1.486 177.615 176.117 0.019 0.000 1.182 129 I CA -0.300 61.018 61.300 0.030 0.000 1.388 129 I CB 0.532 38.546 38.000 0.024 0.000 1.390 129 I HN 0.384 nan 8.210 nan 0.000 0.600 130 G N 3.141 111.941 108.800 0.001 0.000 2.469 130 G HA2 -0.360 3.605 3.960 0.007 0.000 0.219 130 G HA3 -0.360 3.605 3.960 0.007 0.000 0.219 130 G C 1.275 176.164 174.900 -0.017 0.000 1.150 130 G CA 1.413 46.501 45.100 -0.020 0.000 0.763 130 G HN 0.882 nan 8.290 nan 0.000 0.561 131 N N -0.258 118.439 118.700 -0.004 0.000 2.223 131 N HA -0.076 4.669 4.740 0.007 0.000 0.185 131 N C 2.215 177.731 175.510 0.010 0.000 1.016 131 N CA 1.873 54.923 53.050 -0.001 0.000 0.863 131 N CB -0.161 38.328 38.487 0.003 0.000 0.983 131 N HN 0.248 nan 8.380 nan 0.000 0.429 132 T N -0.500 114.069 114.554 0.024 0.000 2.809 132 T HA -0.078 4.276 4.350 0.007 0.000 0.260 132 T C 2.008 176.745 174.700 0.062 0.000 1.039 132 T CA 1.383 63.511 62.100 0.047 0.000 1.141 132 T CB -0.464 68.439 68.868 0.059 0.000 0.869 132 T HN 0.278 nan 8.240 nan 0.000 0.437 133 V N 2.395 122.337 119.914 0.046 0.000 2.469 133 V HA -0.211 3.914 4.120 0.007 0.000 0.251 133 V C 2.314 178.366 176.094 -0.070 0.000 1.064 133 V CA 2.052 64.357 62.300 0.009 0.000 1.066 133 V CB -1.056 30.719 31.823 -0.081 0.000 0.667 133 V HN 0.608 nan 8.190 nan 0.000 0.461 134 K N 1.163 121.538 120.400 -0.042 0.000 2.147 134 K HA -0.181 4.144 4.320 0.007 0.000 0.205 134 K C 2.091 178.706 176.600 0.024 0.000 1.049 134 K CA 1.815 58.090 56.287 -0.020 0.000 0.936 134 K CB -0.432 32.046 32.500 -0.037 0.000 0.722 134 K HN 0.512 nan 8.250 nan 0.000 0.446 135 K N 0.883 121.308 120.400 0.041 0.000 2.062 135 K HA -0.083 4.242 4.320 0.007 0.000 0.205 135 K C 2.333 179.005 176.600 0.120 0.000 1.051 135 K CA 1.478 57.801 56.287 0.061 0.000 0.941 135 K CB -0.057 32.474 32.500 0.052 0.000 0.719 135 K HN 0.278 nan 8.250 nan 0.000 0.440 136 Q N -0.366 119.542 119.800 0.180 0.000 2.226 136 Q HA -0.175 4.169 4.340 0.007 0.000 0.204 136 Q C 1.758 178.031 176.000 0.456 0.000 0.975 136 Q CA 1.194 57.187 55.803 0.317 0.000 0.866 136 Q CB -0.073 28.927 28.738 0.436 0.000 0.915 136 Q HN 0.323 nan 8.270 nan 0.000 0.440 137 Y N 1.037 121.414 120.300 0.128 0.000 2.269 137 Y HA -0.057 4.498 4.550 0.009 0.000 0.294 137 Y C 1.914 177.842 175.900 0.046 0.000 1.120 137 Y CA 1.248 59.383 58.100 0.059 0.000 1.159 137 Y CB 0.096 38.357 38.460 -0.331 0.000 1.024 137 Y HN 0.036 nan 8.280 nan 0.000 0.532 138 E N -0.509 119.704 120.200 0.021 0.000 2.190 138 E HA 0.143 4.497 4.350 0.007 0.000 0.191 138 E C 1.189 177.797 176.600 0.014 0.000 0.978 138 E CA 0.548 56.892 56.400 -0.093 0.000 0.839 138 E CB -0.080 29.560 29.700 -0.100 0.000 0.787 138 E HN 0.447 nan 8.360 nan 0.000 0.473 139 G N -0.771 108.072 108.800 0.071 0.000 3.008 139 G HA2 0.508 4.472 3.960 0.007 0.000 0.181 139 G HA3 0.508 4.472 3.960 0.007 0.000 0.181 139 G C 0.275 175.229 174.900 0.090 0.000 1.309 139 G CA -0.188 44.954 45.100 0.070 0.000 1.009 139 G HN 0.445 nan 8.290 nan 0.000 0.584 140 G N -0.710 108.119 108.800 0.048 0.000 2.641 140 G HA2 -0.168 3.797 3.960 0.007 0.000 0.254 140 G HA3 -0.168 3.797 3.960 0.007 0.000 0.254 140 G C 1.128 176.022 174.900 -0.010 0.000 1.315 140 G CA 0.958 46.056 45.100 -0.003 0.000 0.907 140 G HN 1.625 nan 8.290 nan 0.000 0.572 141 I N -3.361 117.123 120.570 -0.144 0.000 2.876 141 I HA 0.285 4.460 4.170 0.007 0.000 0.264 141 I C 2.235 178.396 176.117 0.073 0.000 1.204 141 I CA 1.248 62.496 61.300 -0.087 0.000 1.485 141 I CB -0.264 37.626 38.000 -0.185 0.000 1.103 141 I HN 0.249 nan 8.210 nan 0.000 0.446 142 F N 1.822 121.822 119.950 0.085 0.000 2.416 142 F HA 0.209 4.740 4.527 0.007 0.000 0.296 142 F C 1.108 177.170 175.800 0.436 0.000 1.099 142 F CA -0.397 57.659 58.000 0.093 0.000 1.427 142 F CB -0.701 38.275 39.000 -0.040 0.000 1.079 142 F HN -0.021 nan 8.300 nan 0.000 0.536 143 K N 0.671 121.325 120.400 0.423 0.000 3.540 143 K HA -0.249 4.075 4.320 0.007 0.000 0.274 143 K C 1.056 177.746 176.600 0.150 0.000 0.890 143 K CA 0.043 56.498 56.287 0.281 0.000 0.701 143 K CB -1.679 30.990 32.500 0.282 0.000 1.523 143 K HN 0.352 nan 8.250 nan 0.000 0.450 144 I N 0.153 120.761 120.570 0.065 0.000 2.151 144 I HA -0.361 3.814 4.170 0.007 0.000 0.243 144 I C 2.506 178.236 176.117 -0.645 0.000 1.080 144 I CA 1.835 62.858 61.300 -0.461 0.000 1.339 144 I CB -0.303 37.692 38.000 -0.009 0.000 1.039 144 I HN 0.605 nan 8.210 nan 0.000 0.409 145 A N 0.515 123.117 122.820 -0.362 0.000 2.070 145 A HA -0.208 4.117 4.320 0.007 0.000 0.220 145 A C 2.427 179.842 177.584 -0.282 0.000 1.159 145 A CA 1.906 53.648 52.037 -0.491 0.000 0.656 145 A CB -0.725 17.704 19.000 -0.952 0.000 0.800 145 A HN 0.569 nan 8.150 nan 0.000 0.453 146 S N -0.914 114.669 115.700 -0.195 0.000 2.447 146 S HA -0.111 4.363 4.470 0.007 0.000 0.233 146 S C 1.528 176.208 174.600 0.133 0.000 1.006 146 S CA 1.028 59.233 58.200 0.008 0.000 0.957 146 S CB -0.575 62.707 63.200 0.137 0.000 0.773 146 S HN 0.997 nan 8.310 nan 0.000 0.507 147 W N -0.167 121.203 121.300 0.117 0.000 2.520 147 W HA 0.643 5.308 4.660 0.008 0.000 0.272 147 W C 0.053 176.655 176.519 0.138 0.000 0.984 147 W CA -0.279 57.137 57.345 0.118 0.000 1.314 147 W CB -0.043 29.497 29.460 0.133 0.000 0.945 147 W HN 0.313 nan 8.180 nan 0.000 0.596 148 A N 2.802 125.511 122.820 -0.186 0.000 2.309 148 A HA 0.249 4.573 4.320 0.007 0.000 0.290 148 A C 0.984 178.623 177.584 0.092 0.000 1.206 148 A CA -0.057 51.961 52.037 -0.031 0.000 0.850 148 A CB 0.467 19.279 19.000 -0.314 0.000 1.118 148 A HN 0.129 nan 8.150 nan 0.000 0.523 149 D N 1.712 122.203 120.400 0.152 0.000 2.117 149 D HA -0.039 4.606 4.640 0.007 0.000 0.198 149 D C 0.311 176.653 176.300 0.070 0.000 0.982 149 D CA 1.496 55.565 54.000 0.113 0.000 0.828 149 D CB 0.129 40.993 40.800 0.106 0.000 0.967 149 D HN 0.509 nan 8.370 nan 0.000 0.464 150 L N 0.431 121.696 121.223 0.071 0.000 2.370 150 L HA 0.404 4.749 4.340 0.007 0.000 0.266 150 L C -0.183 176.750 176.870 0.104 0.000 1.002 150 L CA -0.910 53.903 54.840 -0.045 0.000 0.818 150 L CB 2.650 44.558 42.059 -0.252 0.000 1.325 150 L HN -0.211 nan 8.230 nan 0.000 0.418 151 V N -1.198 118.717 119.914 0.001 0.000 3.158 151 V HA 0.753 4.877 4.120 0.007 0.000 0.311 151 V C -1.208 174.914 176.094 0.046 0.000 1.181 151 V CA -0.739 61.650 62.300 0.149 0.000 1.054 151 V CB 2.074 33.977 31.823 0.133 0.000 1.085 151 V HN 0.895 nan 8.190 nan 0.000 0.446 152 N N 0.208 119.020 118.700 0.186 0.000 2.405 152 N HA 0.883 5.627 4.740 0.007 0.000 0.285 152 N C -0.852 174.707 175.510 0.082 0.000 1.262 152 N CA -0.241 52.849 53.050 0.067 0.000 0.773 152 N CB 2.138 40.714 38.487 0.149 0.000 1.490 152 N HN 1.491 nan 8.380 nan 0.000 0.486 153 A N -0.071 122.750 122.820 0.003 0.000 2.486 153 A HA 0.493 4.817 4.320 0.007 0.000 0.300 153 A C -1.232 176.346 177.584 -0.010 0.000 1.048 153 A CA -0.713 51.355 52.037 0.052 0.000 0.696 153 A CB 0.920 19.960 19.000 0.066 0.000 1.278 153 A HN 0.730 nan 8.150 nan 0.000 0.405 154 H N 1.123 120.264 119.070 0.118 0.000 2.615 154 H HA 0.261 4.822 4.556 0.008 0.000 0.363 154 H C 1.382 176.766 175.328 0.094 0.000 1.148 154 H CA 0.921 57.049 56.048 0.133 0.000 1.401 154 H CB 1.740 31.588 29.762 0.144 0.000 1.461 154 H HN 0.630 nan 8.280 nan 0.000 0.588 155 V N 0.763 120.813 119.914 0.226 0.000 3.647 155 V HA -0.012 4.113 4.120 0.007 0.000 0.279 155 V C 2.054 178.132 176.094 -0.027 0.000 1.314 155 V CA 0.366 62.679 62.300 0.021 0.000 1.125 155 V CB -0.439 31.318 31.823 -0.111 0.000 0.907 155 V HN 0.463 nan 8.190 nan 0.000 0.434 156 V N 2.322 122.300 119.914 0.106 0.000 2.370 156 V HA -0.130 3.994 4.120 0.007 0.000 0.252 156 V C 0.473 176.598 176.094 0.050 0.000 1.068 156 V CA 3.015 65.382 62.300 0.111 0.000 1.061 156 V CB -1.043 30.900 31.823 0.201 0.000 0.656 156 V HN 0.629 nan 8.190 nan 0.000 0.455 157 P HA 0.259 nan 4.420 nan 0.000 0.237 157 P C 0.598 177.903 177.300 0.009 0.000 1.178 157 P CA 1.214 64.334 63.100 0.034 0.000 0.766 157 P CB -0.427 31.300 31.700 0.044 0.000 0.876 158 G N -0.147 108.646 108.800 -0.011 0.000 2.710 158 G HA2 -0.169 3.796 3.960 0.007 0.000 0.668 158 G HA3 -0.169 3.796 3.960 0.007 0.000 0.668 158 G C 0.855 175.738 174.900 -0.029 0.000 1.320 158 G CA -0.095 44.992 45.100 -0.022 0.000 0.860 158 G HN 0.166 nan 8.290 nan 0.000 0.538 159 S N -0.639 115.046 115.700 -0.024 0.000 2.507 159 S HA 0.148 4.622 4.470 0.007 0.000 0.235 159 S C 2.516 177.062 174.600 -0.090 0.000 0.988 159 S CA 1.530 59.689 58.200 -0.068 0.000 0.944 159 S CB -0.180 63.041 63.200 0.036 0.000 0.762 159 S HN 2.194 nan 8.310 nan 0.000 0.526 160 G N 1.513 110.292 108.800 -0.035 0.000 2.475 160 G HA2 -0.192 3.772 3.960 0.007 0.000 0.220 160 G HA3 -0.192 3.772 3.960 0.007 0.000 0.220 160 G C 1.379 176.247 174.900 -0.053 0.000 1.125 160 G CA 0.842 45.922 45.100 -0.032 0.000 0.755 160 G HN 0.483 nan 8.290 nan 0.000 0.565 161 V N 0.351 120.235 119.914 -0.049 0.000 2.343 161 V HA -0.171 3.953 4.120 0.007 0.000 0.247 161 V C 2.971 179.012 176.094 -0.089 0.000 1.051 161 V CA 2.077 64.350 62.300 -0.044 0.000 1.036 161 V CB -0.193 31.633 31.823 0.004 0.000 0.654 161 V HN 0.229 nan 8.190 nan 0.000 0.451 162 V N -0.090 119.741 119.914 -0.139 0.000 2.358 162 V HA -0.230 3.894 4.120 0.007 0.000 0.246 162 V C 2.453 178.454 176.094 -0.155 0.000 1.047 162 V CA 2.360 64.562 62.300 -0.164 0.000 1.035 162 V CB -0.782 30.800 31.823 -0.402 0.000 0.658 162 V HN 0.535 nan 8.190 nan 0.000 0.452 163 K N 0.436 120.741 120.400 -0.159 0.000 2.147 163 K HA -0.074 4.250 4.320 0.007 0.000 0.205 163 K C 2.223 178.762 176.600 -0.102 0.000 1.049 163 K CA 1.360 57.599 56.287 -0.079 0.000 0.936 163 K CB -0.537 31.959 32.500 -0.008 0.000 0.722 163 K HN 0.554 nan 8.250 nan 0.000 0.446 164 G N 1.332 110.072 108.800 -0.099 0.000 2.394 164 G HA2 -0.187 3.777 3.960 0.007 0.000 0.214 164 G HA3 -0.187 3.777 3.960 0.007 0.000 0.214 164 G C 1.478 176.295 174.900 -0.139 0.000 1.176 164 G CA 0.349 45.389 45.100 -0.099 0.000 0.786 164 G HN 0.066 nan 8.290 nan 0.000 0.533 165 L N 0.956 122.071 121.223 -0.180 0.000 2.046 165 L HA -0.160 4.184 4.340 0.007 0.000 0.208 165 L C 3.217 179.867 176.870 -0.366 0.000 1.077 165 L CA 1.743 56.461 54.840 -0.203 0.000 0.747 165 L CB -0.521 41.405 42.059 -0.221 0.000 0.896 165 L HN 0.478 nan 8.230 nan 0.000 0.432 166 Q N 0.223 119.656 119.800 -0.612 0.000 2.224 166 Q HA -0.262 4.083 4.340 0.007 0.000 0.203 166 Q C 1.869 177.568 176.000 -0.501 0.000 0.970 166 Q CA 1.576 56.767 55.803 -1.020 0.000 0.865 166 Q CB -0.371 27.943 28.738 -0.708 0.000 0.922 166 Q HN 0.541 nan 8.270 nan 0.000 0.445 167 E N 0.628 120.658 120.200 -0.284 0.000 2.118 167 E HA -0.191 4.164 4.350 0.007 0.000 0.195 167 E C 1.695 178.188 176.600 -0.178 0.000 0.992 167 E CA 1.694 57.986 56.400 -0.180 0.000 0.804 167 E CB 0.174 29.803 29.700 -0.118 0.000 0.741 167 E HN 0.339 nan 8.360 nan 0.000 0.458 168 V N -0.409 119.394 119.914 -0.185 0.000 2.426 168 V HA 0.009 4.134 4.120 0.007 0.000 0.242 168 V C 2.260 178.213 176.094 -0.236 0.000 1.036 168 V CA 1.503 63.677 62.300 -0.209 0.000 1.044 168 V CB -0.204 31.461 31.823 -0.263 0.000 0.688 168 V HN 0.460 nan 8.190 nan 0.000 0.462 169 G N -0.186 108.498 108.800 -0.194 0.000 2.403 169 G HA2 -0.132 3.833 3.960 0.007 0.000 0.216 169 G HA3 -0.132 3.833 3.960 0.007 0.000 0.216 169 G C 1.588 176.460 174.900 -0.047 0.000 1.154 169 G CA 0.626 45.720 45.100 -0.011 0.000 0.784 169 G HN 0.407 nan 8.290 nan 0.000 0.538 170 L N 0.819 121.893 121.223 -0.248 0.000 1.994 170 L HA -0.040 4.304 4.340 0.007 0.000 0.208 170 L C 0.120 176.882 176.870 -0.180 0.000 1.071 170 L CA 1.172 55.922 54.840 -0.149 0.000 0.745 170 L CB -1.161 40.794 42.059 -0.175 0.000 0.892 170 L HN 0.168 nan 8.230 nan 0.000 0.431 171 P HA -0.144 nan 4.420 nan 0.000 0.220 171 P C 1.525 178.839 177.300 0.023 0.000 1.148 171 P CA 1.311 64.355 63.100 -0.092 0.000 0.803 171 P CB 0.076 31.737 31.700 -0.065 0.000 0.782 172 L N -2.049 119.187 121.223 0.022 0.000 2.611 172 L HA 0.110 4.454 4.340 0.007 0.000 0.229 172 L C 0.234 177.258 176.870 0.256 0.000 1.137 172 L CA 0.020 54.931 54.840 0.119 0.000 0.901 172 L CB -0.997 41.057 42.059 -0.008 0.000 1.098 172 L HN 0.216 nan 8.230 nan 0.000 0.456 173 H N -0.220 118.893 119.070 0.073 0.000 2.791 173 H HA -0.119 4.442 4.556 0.008 0.000 0.302 173 H C 0.227 175.670 175.328 0.192 0.000 1.198 173 H CA 0.059 56.176 56.048 0.115 0.000 1.145 173 H CB -0.866 28.932 29.762 0.060 0.000 1.385 173 H HN 0.331 nan 8.280 nan 0.000 0.409 174 R N 0.364 121.058 120.500 0.324 0.000 2.700 174 R HA 0.720 5.065 4.340 0.007 0.000 0.253 174 R C 1.022 177.480 176.300 0.263 0.000 1.091 174 R CA -0.080 56.208 56.100 0.313 0.000 1.104 174 R CB 1.097 31.626 30.300 0.383 0.000 1.202 174 R HN 0.278 nan 8.270 nan 0.000 0.532 175 G N -1.198 107.552 108.800 -0.083 0.000 2.630 175 G HA2 0.533 4.498 3.960 0.007 0.000 0.296 175 G HA3 0.533 4.498 3.960 0.007 0.000 0.296 175 G C -1.384 173.038 174.900 -0.797 0.000 1.285 175 G CA -0.322 44.411 45.100 -0.612 0.000 0.958 175 G HN 0.568 nan 8.290 nan 0.000 0.479 176 C N 0.213 118.863 119.300 -1.084 0.000 2.797 176 C HA 0.817 5.282 4.460 0.007 0.000 0.306 176 C C -0.760 173.868 174.990 -0.602 0.000 1.207 176 C CA -0.704 57.803 59.018 -0.851 0.000 1.507 176 C CB 0.397 27.442 27.740 -1.157 0.000 2.028 176 C HN 0.642 nan 8.230 nan 0.000 0.475 177 L N 5.062 126.011 121.223 -0.458 0.000 2.322 177 L HA 0.588 4.933 4.340 0.007 0.000 0.281 177 L C -0.510 176.208 176.870 -0.254 0.000 1.014 177 L CA -0.457 54.145 54.840 -0.397 0.000 0.815 177 L CB 1.404 43.212 42.059 -0.419 0.000 1.247 177 L HN 0.509 nan 8.230 nan 0.000 0.421 178 L N 4.052 125.136 121.223 -0.231 0.000 2.307 178 L HA 0.472 4.816 4.340 0.007 0.000 0.282 178 L C -0.216 176.718 176.870 0.108 0.000 1.051 178 L CA -0.614 54.197 54.840 -0.047 0.000 0.804 178 L CB 1.890 43.944 42.059 -0.008 0.000 1.197 178 L HN 0.494 nan 8.230 nan 0.000 0.431 179 I N 2.633 123.265 120.570 0.103 0.000 2.294 179 I HA 0.104 4.279 4.170 0.007 0.000 0.295 179 I C 1.006 177.283 176.117 0.267 0.000 1.098 179 I CA 0.199 61.587 61.300 0.147 0.000 1.277 179 I CB 1.351 39.361 38.000 0.017 0.000 1.434 179 I HN 0.787 nan 8.210 nan 0.000 0.498 180 A N 5.589 128.561 122.820 0.254 0.000 2.044 180 A HA 0.224 4.548 4.320 0.007 0.000 0.213 180 A C 0.676 178.368 177.584 0.180 0.000 1.169 180 A CA 0.673 52.833 52.037 0.205 0.000 0.724 180 A CB 0.214 19.231 19.000 0.028 0.000 0.840 180 A HN 0.680 nan 8.150 nan 0.000 0.463 181 E N -1.465 118.819 120.200 0.141 0.000 2.413 181 E HA 0.613 4.967 4.350 0.007 0.000 0.277 181 E C -1.406 175.246 176.600 0.087 0.000 0.958 181 E CA -0.560 55.892 56.400 0.087 0.000 0.779 181 E CB 1.855 31.587 29.700 0.053 0.000 1.278 181 E HN 0.244 nan 8.360 nan 0.000 0.456 182 M N 0.713 120.342 119.600 0.049 0.000 2.662 182 M HA 0.239 4.724 4.480 0.007 0.000 0.310 182 M C 0.804 177.117 176.300 0.022 0.000 1.204 182 M CA -0.623 54.707 55.300 0.050 0.000 0.891 182 M CB 2.011 34.639 32.600 0.048 0.000 1.732 182 M HN 0.650 nan 8.290 nan 0.000 0.467 183 S N -0.919 114.792 115.700 0.019 0.000 2.496 183 S HA 0.035 4.510 4.470 0.007 0.000 0.224 183 S C 0.655 175.232 174.600 -0.038 0.000 0.996 183 S CA -0.017 58.181 58.200 -0.003 0.000 0.927 183 S CB -0.450 62.750 63.200 0.001 0.000 0.774 183 S HN 0.722 nan 8.310 nan 0.000 0.524 184 S N 1.533 117.211 115.700 -0.038 0.000 2.601 184 S HA 0.423 4.897 4.470 0.007 0.000 0.271 184 S C -0.046 174.521 174.600 -0.055 0.000 1.305 184 S CA -0.672 57.494 58.200 -0.057 0.000 1.022 184 S CB 0.523 63.695 63.200 -0.047 0.000 0.940 184 S HN 0.225 nan 8.310 nan 0.000 0.525 185 T N 2.047 116.565 114.554 -0.061 0.000 2.867 185 T HA 0.465 4.819 4.350 0.007 0.000 0.297 185 T C 1.462 176.132 174.700 -0.049 0.000 0.989 185 T CA 0.868 62.937 62.100 -0.052 0.000 1.159 185 T CB 0.005 68.842 68.868 -0.051 0.000 0.928 185 T HN 1.489 nan 8.240 nan 0.000 0.538 186 G N 2.846 111.617 108.800 -0.047 0.000 2.176 186 G HA2 -0.287 3.677 3.960 0.007 0.000 0.253 186 G HA3 -0.287 3.677 3.960 0.007 0.000 0.253 186 G C 0.462 175.322 174.900 -0.066 0.000 0.979 186 G CA 0.163 45.232 45.100 -0.051 0.000 0.641 186 G HN 1.014 nan 8.290 nan 0.000 0.530 187 S N -0.125 115.533 115.700 -0.069 0.000 2.702 187 S HA 0.197 4.671 4.470 0.007 0.000 0.314 187 S C 1.666 176.191 174.600 -0.125 0.000 1.244 187 S CA 0.447 58.592 58.200 -0.093 0.000 1.058 187 S CB 0.089 63.247 63.200 -0.070 0.000 0.783 187 S HN 0.583 nan 8.310 nan 0.000 0.503 188 L N 4.058 125.165 121.223 -0.193 0.000 2.592 188 L HA 0.246 4.591 4.340 0.007 0.000 0.227 188 L C 1.417 178.036 176.870 -0.418 0.000 1.127 188 L CA 0.022 54.715 54.840 -0.245 0.000 0.884 188 L CB -0.428 41.486 42.059 -0.242 0.000 1.065 188 L HN 0.741 nan 8.230 nan 0.000 0.457 189 A N 1.184 123.757 122.820 -0.413 0.000 3.056 189 A HA 0.445 4.769 4.320 0.007 0.000 0.274 189 A C 0.511 178.044 177.584 -0.084 0.000 1.661 189 A CA -0.112 51.657 52.037 -0.448 0.000 1.363 189 A CB -0.794 18.071 19.000 -0.225 0.000 1.139 189 A HN 0.322 nan 8.150 nan 0.000 0.598 190 T N -3.142 111.388 114.554 -0.039 0.000 2.865 190 T HA 0.767 5.122 4.350 0.007 0.000 0.294 190 T C 0.835 175.574 174.700 0.064 0.000 1.119 190 T CA 0.157 62.267 62.100 0.015 0.000 1.007 190 T CB 1.188 70.046 68.868 -0.017 0.000 1.225 190 T HN 1.973 nan 8.240 nan 0.000 0.515 191 G N 1.577 110.400 108.800 0.039 0.000 2.651 191 G HA2 -0.344 3.621 3.960 0.007 0.000 0.315 191 G HA3 -0.344 3.621 3.960 0.007 0.000 0.315 191 G C 0.546 175.480 174.900 0.056 0.000 1.258 191 G CA 0.928 46.050 45.100 0.037 0.000 1.002 191 G HN 0.835 nan 8.290 nan 0.000 0.551 192 D N -0.643 119.793 120.400 0.060 0.000 2.218 192 D HA -0.033 4.612 4.640 0.007 0.000 0.204 192 D C 1.853 178.196 176.300 0.072 0.000 0.976 192 D CA 1.649 55.678 54.000 0.049 0.000 0.853 192 D CB -0.223 40.600 40.800 0.039 0.000 0.939 192 D HN 0.481 nan 8.370 nan 0.000 0.481 193 Y N 1.604 121.902 120.300 -0.005 0.000 2.145 193 Y HA -0.261 4.286 4.550 -0.004 0.000 0.286 193 Y C 2.357 178.257 175.900 0.001 0.000 1.145 193 Y CA 1.935 60.037 58.100 0.004 0.000 1.148 193 Y CB -0.265 38.198 38.460 0.006 0.000 0.981 193 Y HN -0.108 nan 8.280 nan 0.000 0.507 194 T N 0.669 115.367 114.554 0.241 0.000 2.746 194 T HA -0.189 4.165 4.350 0.007 0.000 0.267 194 T C 1.834 176.524 174.700 -0.017 0.000 1.039 194 T CA 1.765 63.930 62.100 0.109 0.000 1.142 194 T CB -0.255 68.646 68.868 0.057 0.000 0.866 194 T HN 0.344 nan 8.240 nan 0.000 0.444 195 R N 0.920 121.409 120.500 -0.017 0.000 2.096 195 R HA 0.008 4.352 4.340 0.007 0.000 0.235 195 R C 2.804 179.071 176.300 -0.055 0.000 1.127 195 R CA 1.266 57.338 56.100 -0.046 0.000 0.968 195 R CB -0.462 29.822 30.300 -0.026 0.000 0.861 195 R HN 0.375 nan 8.270 nan 0.000 0.440 196 A N 1.216 123.994 122.820 -0.070 0.000 1.933 196 A HA -0.085 4.239 4.320 0.007 0.000 0.218 196 A C 2.366 179.899 177.584 -0.085 0.000 1.175 196 A CA 1.571 53.551 52.037 -0.094 0.000 0.628 196 A CB -0.527 18.376 19.000 -0.162 0.000 0.814 196 A HN 0.390 nan 8.150 nan 0.000 0.444 197 A N -0.552 122.212 122.820 -0.093 0.000 1.902 197 A HA -0.001 4.324 4.320 0.007 0.000 0.217 197 A C 2.229 179.884 177.584 0.119 0.000 1.181 197 A CA 1.794 53.836 52.037 0.008 0.000 0.623 197 A CB -0.884 18.155 19.000 0.065 0.000 0.818 197 A HN 0.370 nan 8.150 nan 0.000 0.443 198 V N -0.237 119.675 119.914 -0.004 0.000 2.307 198 V HA -0.238 3.886 4.120 0.007 0.000 0.245 198 V C 2.630 178.733 176.094 0.016 0.000 1.045 198 V CA 2.286 64.567 62.300 -0.033 0.000 1.024 198 V CB -0.775 30.912 31.823 -0.228 0.000 0.651 198 V HN 0.648 nan 8.190 nan 0.000 0.449 199 R N -0.546 119.952 120.500 -0.004 0.000 2.091 199 R HA -0.167 4.178 4.340 0.007 0.000 0.238 199 R C 2.362 178.694 176.300 0.053 0.000 1.136 199 R CA 1.919 58.025 56.100 0.011 0.000 0.959 199 R CB -0.266 30.035 30.300 0.001 0.000 0.856 199 R HN 0.409 nan 8.270 nan 0.000 0.437 200 M N -0.446 119.197 119.600 0.071 0.000 2.086 200 M HA -0.162 4.322 4.480 0.007 0.000 0.261 200 M C 2.414 178.832 176.300 0.196 0.000 1.067 200 M CA 1.849 57.237 55.300 0.146 0.000 1.116 200 M CB -0.284 32.353 32.600 0.061 0.000 1.348 200 M HN 0.352 nan 8.290 nan 0.000 0.407 201 A N 0.361 123.231 122.820 0.083 0.000 1.883 201 A HA -0.201 4.123 4.320 0.007 0.000 0.217 201 A C 1.848 179.453 177.584 0.035 0.000 1.186 201 A CA 1.894 53.913 52.037 -0.030 0.000 0.624 201 A CB -0.775 18.034 19.000 -0.318 0.000 0.822 201 A HN 0.574 nan 8.150 nan 0.000 0.444 202 E N -0.447 119.738 120.200 -0.024 0.000 2.347 202 E HA -0.118 4.237 4.350 0.007 0.000 0.196 202 E C 1.489 178.158 176.600 0.115 0.000 1.008 202 E CA 0.915 57.365 56.400 0.084 0.000 0.852 202 E CB -0.057 29.651 29.700 0.013 0.000 0.783 202 E HN 0.741 nan 8.360 nan 0.000 0.505 203 E N -0.315 119.924 120.200 0.066 0.000 2.474 203 E HA -0.008 4.346 4.350 0.007 0.000 0.194 203 E C 0.139 176.561 176.600 -0.296 0.000 1.041 203 E CA 0.332 56.684 56.400 -0.081 0.000 0.874 203 E CB 0.311 29.949 29.700 -0.104 0.000 0.914 203 E HN 0.314 nan 8.360 nan 0.000 0.498 204 H N -0.923 118.203 119.070 0.094 0.000 2.587 204 H HA 0.100 4.659 4.556 0.006 0.000 0.245 204 H C 1.167 176.586 175.328 0.152 0.000 1.238 204 H CA -0.075 56.041 56.048 0.112 0.000 0.963 204 H CB 0.559 30.385 29.762 0.108 0.000 1.904 204 H HN 0.028 nan 8.280 nan 0.000 0.584 205 S N 0.202 116.033 115.700 0.218 0.000 2.507 205 S HA -0.186 4.289 4.470 0.007 0.000 0.235 205 S C 1.835 176.544 174.600 0.182 0.000 0.988 205 S CA 0.925 59.258 58.200 0.220 0.000 0.944 205 S CB 0.130 63.452 63.200 0.202 0.000 0.762 205 S HN 0.625 nan 8.310 nan 0.000 0.526 206 E N 0.113 120.426 120.200 0.189 0.000 2.338 206 E HA -0.093 4.261 4.350 0.007 0.000 0.197 206 E C 1.234 178.072 176.600 0.397 0.000 1.007 206 E CA 0.692 57.217 56.400 0.209 0.000 0.849 206 E CB -0.370 29.404 29.700 0.122 0.000 0.774 206 E HN 0.664 nan 8.360 nan 0.000 0.506 207 F N 0.741 120.781 119.950 0.151 0.000 2.658 207 F HA 0.232 4.763 4.527 0.007 0.000 0.293 207 F C 0.332 176.065 175.800 -0.112 0.000 0.986 207 F CA -0.365 57.671 58.000 0.060 0.000 1.182 207 F CB 0.677 39.703 39.000 0.042 0.000 0.965 207 F HN -0.284 nan 8.300 nan 0.000 0.659 208 V N 3.484 123.339 119.914 -0.098 0.000 2.455 208 V HA 0.167 4.292 4.120 0.007 0.000 0.273 208 V C 1.150 177.116 176.094 -0.212 0.000 1.045 208 V CA 0.383 62.524 62.300 -0.264 0.000 0.976 208 V CB 0.886 32.656 31.823 -0.089 0.000 0.993 208 V HN 0.225 nan 8.190 nan 0.000 0.475 209 V N 2.090 121.770 119.914 -0.390 0.000 3.643 209 V HA 0.803 4.927 4.120 0.007 0.000 0.280 209 V C 0.693 176.640 176.094 -0.245 0.000 1.351 209 V CA 0.920 63.009 62.300 -0.352 0.000 1.073 209 V CB -0.136 31.415 31.823 -0.455 0.000 0.863 209 V HN 1.057 nan 8.190 nan 0.000 0.436 210 G N -0.168 108.415 108.800 -0.362 0.000 2.367 210 G HA2 0.431 4.395 3.960 0.007 0.000 0.272 210 G HA3 0.431 4.395 3.960 0.007 0.000 0.272 210 G C -1.769 172.564 174.900 -0.945 0.000 1.271 210 G CA -0.581 44.178 45.100 -0.569 0.000 0.893 210 G HN 0.174 nan 8.290 nan 0.000 0.485 211 F N -0.249 119.595 119.950 -0.178 0.000 2.588 211 F HA 0.674 5.208 4.527 0.011 0.000 0.314 211 F C -0.033 175.731 175.800 -0.060 0.000 1.069 211 F CA -1.084 56.848 58.000 -0.113 0.000 0.931 211 F CB 2.148 41.104 39.000 -0.073 0.000 1.260 211 F HN 0.157 nan 8.300 nan 0.000 0.465 212 I N 2.534 123.205 120.570 0.168 0.000 2.325 212 I HA 0.445 4.619 4.170 0.007 0.000 0.291 212 I C -0.010 176.226 176.117 0.198 0.000 1.019 212 I CA -0.105 61.289 61.300 0.157 0.000 1.302 212 I CB 0.437 38.511 38.000 0.124 0.000 1.401 212 I HN 0.702 nan 8.210 nan 0.000 0.485 213 S N 3.037 118.850 115.700 0.188 0.000 2.615 213 S HA 0.607 5.081 4.470 0.007 0.000 0.269 213 S C 0.371 175.040 174.600 0.116 0.000 1.161 213 S CA -0.284 58.007 58.200 0.151 0.000 0.817 213 S CB 1.447 64.745 63.200 0.163 0.000 1.131 213 S HN 0.633 nan 8.310 nan 0.000 0.467 214 G N 0.173 109.016 108.800 0.073 0.000 2.838 214 G HA2 0.450 4.414 3.960 0.007 0.000 0.210 214 G HA3 0.450 4.414 3.960 0.007 0.000 0.210 214 G C 0.343 175.266 174.900 0.038 0.000 1.153 214 G CA 0.533 45.666 45.100 0.056 0.000 0.778 214 G HN 1.621 nan 8.290 nan 0.000 0.539 215 S N -1.471 114.239 115.700 0.016 0.000 2.611 215 S HA 0.491 4.965 4.470 0.007 0.000 0.268 215 S C -0.585 173.922 174.600 -0.154 0.000 1.156 215 S CA -0.967 57.206 58.200 -0.045 0.000 0.817 215 S CB 1.689 64.861 63.200 -0.048 0.000 1.122 215 S HN 0.304 nan 8.310 nan 0.000 0.466 216 R N 0.452 120.763 120.500 -0.315 0.000 2.523 216 R HA 0.238 4.582 4.340 0.007 0.000 0.281 216 R C 0.864 176.965 176.300 -0.331 0.000 0.969 216 R CA 0.795 56.498 56.100 -0.660 0.000 1.093 216 R CB 0.122 30.166 30.300 -0.427 0.000 0.917 216 R HN 0.930 nan 8.270 nan 0.000 0.408 217 V N -0.129 119.646 119.914 -0.232 0.000 3.539 217 V HA 0.245 4.370 4.120 0.007 0.000 0.262 217 V C 0.292 176.298 176.094 -0.147 0.000 1.381 217 V CA 0.338 62.531 62.300 -0.179 0.000 1.060 217 V CB 0.866 32.494 31.823 -0.324 0.000 0.842 217 V HN 0.530 nan 8.190 nan 0.000 0.445 218 S N 0.427 116.171 115.700 0.074 0.000 2.482 218 S HA 0.617 5.091 4.470 0.007 0.000 0.303 218 S C 0.502 175.213 174.600 0.184 0.000 1.091 218 S CA -0.638 57.617 58.200 0.090 0.000 1.057 218 S CB 1.660 64.950 63.200 0.151 0.000 1.031 218 S HN 0.206 nan 8.310 nan 0.000 0.485 219 M N 2.796 122.468 119.600 0.121 0.000 2.618 219 M HA 0.173 4.657 4.480 0.007 0.000 0.240 219 M C 0.113 176.519 176.300 0.176 0.000 1.123 219 M CA 0.664 56.037 55.300 0.122 0.000 1.060 219 M CB -1.114 31.528 32.600 0.070 0.000 1.535 219 M HN 0.504 nan 8.290 nan 0.000 0.507 220 K N 2.066 122.622 120.400 0.259 0.000 2.276 220 K HA 0.162 4.487 4.320 0.007 0.000 0.285 220 K C -1.591 175.204 176.600 0.324 0.000 1.062 220 K CA -1.390 55.078 56.287 0.301 0.000 0.918 220 K CB 1.128 33.896 32.500 0.447 0.000 1.055 220 K HN -0.070 nan 8.250 nan 0.000 0.477 221 P HA -0.177 nan 4.420 nan 0.000 0.233 221 P C 0.508 177.875 177.300 0.112 0.000 1.167 221 P CA 0.976 64.181 63.100 0.174 0.000 0.770 221 P CB 0.295 32.067 31.700 0.120 0.000 0.837 222 E N -0.116 120.095 120.200 0.020 0.000 2.478 222 E HA -0.070 4.285 4.350 0.007 0.000 0.198 222 E C -0.180 176.182 176.600 -0.397 0.000 1.046 222 E CA 0.173 56.457 56.400 -0.194 0.000 0.870 222 E CB -0.552 28.964 29.700 -0.307 0.000 0.818 222 E HN 0.246 nan 8.360 nan 0.000 0.527 223 F N 1.151 121.115 119.950 0.023 0.000 2.421 223 F HA 0.377 4.911 4.527 0.012 0.000 0.337 223 F C 0.475 176.210 175.800 -0.108 0.000 1.105 223 F CA -1.041 56.909 58.000 -0.085 0.000 1.049 223 F CB 1.239 40.214 39.000 -0.041 0.000 1.139 223 F HN -0.229 nan 8.300 nan 0.000 0.479 224 L N 3.545 124.748 121.223 -0.034 0.000 2.350 224 L HA 0.358 4.702 4.340 0.007 0.000 0.275 224 L C -0.761 176.030 176.870 -0.132 0.000 1.099 224 L CA -0.484 54.332 54.840 -0.041 0.000 0.808 224 L CB 0.584 42.581 42.059 -0.103 0.000 1.149 224 L HN 0.574 nan 8.230 nan 0.000 0.442 225 H N 2.970 122.142 119.070 0.170 0.000 2.539 225 H HA 0.558 5.117 4.556 0.006 0.000 0.332 225 H C -1.046 174.347 175.328 0.108 0.000 1.031 225 H CA -0.488 55.669 56.048 0.183 0.000 1.206 225 H CB 1.415 31.286 29.762 0.182 0.000 1.446 225 H HN 0.257 nan 8.280 nan 0.000 0.496 226 L N 2.884 124.211 121.223 0.173 0.000 2.346 226 L HA 0.494 4.839 4.340 0.007 0.000 0.276 226 L C -0.089 176.867 176.870 0.144 0.000 1.006 226 L CA -0.241 54.669 54.840 0.118 0.000 0.817 226 L CB 2.039 44.127 42.059 0.048 0.000 1.272 226 L HN 0.634 nan 8.230 nan 0.000 0.421 227 T N 4.241 118.873 114.554 0.131 0.000 2.847 227 T HA 0.530 4.885 4.350 0.007 0.000 0.291 227 T C -2.647 172.118 174.700 0.109 0.000 0.998 227 T CA -1.032 61.142 62.100 0.122 0.000 0.967 227 T CB 1.907 70.845 68.868 0.117 0.000 0.954 227 T HN 0.286 nan 8.240 nan 0.000 0.441 228 P HA 0.536 nan 4.420 nan 0.000 0.287 228 P C 0.395 177.759 177.300 0.108 0.000 1.296 228 P CA -0.233 62.924 63.100 0.095 0.000 0.811 228 P CB 0.670 32.422 31.700 0.086 0.000 1.211 229 G N -1.711 107.173 108.800 0.139 0.000 2.291 229 G HA2 -0.068 3.897 3.960 0.007 0.000 0.271 229 G HA3 -0.068 3.897 3.960 0.007 0.000 0.271 229 G C -0.602 174.501 174.900 0.338 0.000 1.099 229 G CA -0.267 44.953 45.100 0.199 0.000 0.919 229 G HN 0.466 nan 8.290 nan 0.000 0.496 230 V N 1.178 121.267 119.914 0.292 0.000 2.487 230 V HA 0.812 4.936 4.120 0.007 0.000 0.298 230 V C 0.169 176.269 176.094 0.011 0.000 1.028 230 V CA 0.028 62.433 62.300 0.175 0.000 0.860 230 V CB 1.738 33.624 31.823 0.106 0.000 0.991 230 V HN 0.952 nan 8.190 nan 0.000 0.427 231 Q N 3.853 123.664 119.800 0.018 0.000 2.511 231 Q HA 0.603 4.947 4.340 0.007 0.000 0.289 231 Q C -0.414 175.673 176.000 0.145 0.000 1.021 231 Q CA -0.953 54.867 55.803 0.028 0.000 0.785 231 Q CB 2.034 30.518 28.738 -0.423 0.000 1.472 231 Q HN 0.375 nan 8.270 nan 0.000 0.411 232 L N -0.328 120.977 121.223 0.137 0.000 2.093 232 L HA 0.015 4.359 4.340 0.007 0.000 0.208 232 L C 0.577 177.442 176.870 -0.008 0.000 1.085 232 L CA 1.021 55.844 54.840 -0.028 0.000 0.755 232 L CB -0.157 41.785 42.059 -0.196 0.000 0.904 232 L HN 0.637 nan 8.230 nan 0.000 0.435 233 E N 0.431 120.625 120.200 -0.010 0.000 2.283 233 E HA 0.399 4.754 4.350 0.007 0.000 0.271 233 E C -0.216 176.407 176.600 0.038 0.000 1.031 233 E CA -0.302 56.101 56.400 0.004 0.000 0.868 233 E CB 1.451 31.148 29.700 -0.004 0.000 1.094 233 E HN 0.077 nan 8.360 nan 0.000 0.401 234 A N 1.134 123.989 122.820 0.059 0.000 2.466 234 A HA 0.519 4.843 4.320 0.007 0.000 0.238 234 A C 0.703 178.370 177.584 0.138 0.000 1.074 234 A CA 0.967 53.063 52.037 0.097 0.000 0.774 234 A CB 0.113 19.154 19.000 0.068 0.000 1.015 234 A HN 0.684 nan 8.150 nan 0.000 0.498 235 G N -0.798 108.127 108.800 0.207 0.000 2.356 235 G HA2 0.623 4.587 3.960 0.007 0.000 0.266 235 G HA3 0.623 4.587 3.960 0.007 0.000 0.266 235 G C -0.240 174.806 174.900 0.244 0.000 1.312 235 G CA 0.192 45.428 45.100 0.227 0.000 0.922 235 G HN 2.309 nan 8.290 nan 0.000 0.480 236 G N -0.980 107.931 108.800 0.185 0.000 2.490 236 G HA2 0.723 4.688 3.960 0.007 0.000 0.308 236 G HA3 0.723 4.688 3.960 0.007 0.000 0.308 236 G C -1.637 173.254 174.900 -0.015 0.000 1.286 236 G CA 0.979 45.993 45.100 -0.143 0.000 0.825 236 G HN 1.481 nan 8.290 nan 0.000 0.479 237 D N -1.988 118.354 120.400 -0.097 0.000 2.689 237 D HA 0.360 5.004 4.640 0.007 0.000 0.255 237 D C -0.033 176.250 176.300 -0.028 0.000 1.113 237 D CA -0.828 53.165 54.000 -0.012 0.000 1.115 237 D CB 0.581 41.383 40.800 0.003 0.000 1.334 237 D HN 0.116 nan 8.370 nan 0.000 0.621 238 N N -1.040 117.652 118.700 -0.013 0.000 2.314 238 N HA 0.185 4.930 4.740 0.007 0.000 0.200 238 N C -0.100 175.396 175.510 -0.024 0.000 1.135 238 N CA 0.205 53.246 53.050 -0.015 0.000 0.835 238 N CB 0.233 38.718 38.487 -0.005 0.000 0.989 238 N HN 0.365 nan 8.380 nan 0.000 0.478 239 L N -1.171 120.031 121.223 -0.035 0.000 3.393 239 L HA 0.309 4.654 4.340 0.007 0.000 0.319 239 L C 0.887 177.725 176.870 -0.054 0.000 1.309 239 L CA -0.268 54.548 54.840 -0.039 0.000 0.962 239 L CB 0.627 42.665 42.059 -0.034 0.000 1.391 239 L HN 0.080 nan 8.230 nan 0.000 0.607 240 G N 0.077 108.838 108.800 -0.065 0.000 2.175 240 G HA2 -0.323 3.641 3.960 0.007 0.000 0.244 240 G HA3 -0.323 3.641 3.960 0.007 0.000 0.244 240 G C 0.208 175.041 174.900 -0.112 0.000 0.982 240 G CA 0.181 45.235 45.100 -0.076 0.000 0.641 240 G HN 0.392 nan 8.290 nan 0.000 0.527 241 Q N 1.036 120.745 119.800 -0.153 0.000 2.352 241 Q HA 0.611 4.956 4.340 0.007 0.000 0.260 241 Q C 0.244 176.014 176.000 -0.382 0.000 0.976 241 Q CA 0.485 56.133 55.803 -0.258 0.000 0.881 241 Q CB 0.370 28.933 28.738 -0.293 0.000 1.235 241 Q HN 0.583 nan 8.270 nan 0.000 0.419 242 Q N 2.670 122.234 119.800 -0.394 0.000 2.375 242 Q HA 0.422 4.767 4.340 0.007 0.000 0.271 242 Q C -1.275 174.507 176.000 -0.363 0.000 1.074 242 Q CA -0.666 54.936 55.803 -0.336 0.000 0.808 242 Q CB 1.995 30.651 28.738 -0.137 0.000 1.327 242 Q HN 0.657 nan 8.270 nan 0.000 0.441 243 Y N 0.502 120.817 120.300 0.024 0.000 2.446 243 Y HA 0.466 5.021 4.550 0.009 0.000 0.338 243 Y C 0.209 176.132 175.900 0.038 0.000 1.055 243 Y CA -0.862 57.259 58.100 0.035 0.000 1.101 243 Y CB 1.818 40.303 38.460 0.042 0.000 1.221 243 Y HN 0.512 nan 8.280 nan 0.000 0.460 244 N N 0.133 118.976 118.700 0.239 0.000 2.405 244 N HA 0.322 5.066 4.740 0.007 0.000 0.285 244 N C -1.225 174.375 175.510 0.149 0.000 1.262 244 N CA -0.588 52.554 53.050 0.153 0.000 0.773 244 N CB 2.192 40.743 38.487 0.107 0.000 1.490 244 N HN 0.653 nan 8.380 nan 0.000 0.486 245 S N -0.076 115.691 115.700 0.112 0.000 2.632 245 S HA 0.358 4.833 4.470 0.007 0.000 0.267 245 S C -1.855 172.814 174.600 0.115 0.000 1.276 245 S CA -0.890 57.374 58.200 0.107 0.000 0.998 245 S CB 1.750 64.990 63.200 0.066 0.000 0.953 245 S HN 0.268 nan 8.310 nan 0.000 0.547 246 P HA -0.166 nan 4.420 nan 0.000 0.216 246 P C 1.636 178.995 177.300 0.099 0.000 1.150 246 P CA 1.316 64.498 63.100 0.137 0.000 0.843 246 P CB 0.009 31.805 31.700 0.161 0.000 0.787 247 Q N -0.148 119.695 119.800 0.071 0.000 2.119 247 Q HA -0.238 4.106 4.340 0.007 0.000 0.201 247 Q C 2.199 178.227 176.000 0.048 0.000 0.972 247 Q CA 1.542 57.376 55.803 0.052 0.000 0.847 247 Q CB -0.290 28.467 28.738 0.032 0.000 0.903 247 Q HN 0.054 nan 8.270 nan 0.000 0.433 248 E N -0.242 119.989 120.200 0.052 0.000 2.051 248 E HA -0.142 4.212 4.350 0.007 0.000 0.192 248 E C 1.825 178.455 176.600 0.050 0.000 0.991 248 E CA 1.637 58.064 56.400 0.045 0.000 0.799 248 E CB -0.310 29.420 29.700 0.050 0.000 0.748 248 E HN 0.236 nan 8.360 nan 0.000 0.449 249 V N 0.581 120.536 119.914 0.069 0.000 2.323 249 V HA -0.160 3.964 4.120 0.007 0.000 0.244 249 V C 2.217 178.355 176.094 0.073 0.000 1.041 249 V CA 1.404 63.748 62.300 0.073 0.000 1.025 249 V CB -0.297 31.583 31.823 0.096 0.000 0.656 249 V HN 0.336 nan 8.190 nan 0.000 0.451 250 I N 0.342 120.965 120.570 0.088 0.000 2.494 250 I HA 0.037 4.211 4.170 0.007 0.000 0.250 250 I C 2.496 178.652 176.117 0.066 0.000 1.112 250 I CA 1.758 63.118 61.300 0.101 0.000 1.438 250 I CB -1.734 36.348 38.000 0.138 0.000 1.111 250 I HN 0.354 nan 8.210 nan 0.000 0.431 251 G N 1.105 109.933 108.800 0.047 0.000 2.408 251 G HA2 -0.116 3.848 3.960 0.007 0.000 0.213 251 G HA3 -0.116 3.848 3.960 0.007 0.000 0.213 251 G C 1.740 176.644 174.900 0.006 0.000 1.177 251 G CA 0.197 45.307 45.100 0.017 0.000 0.802 251 G HN 0.193 nan 8.290 nan 0.000 0.533 252 K N 0.235 120.642 120.400 0.011 0.000 2.202 252 K HA 0.145 4.470 4.320 0.007 0.000 0.201 252 K C 2.326 178.925 176.600 -0.003 0.000 1.051 252 K CA 0.237 56.526 56.287 0.002 0.000 0.977 252 K CB 0.088 32.592 32.500 0.006 0.000 0.792 252 K HN 0.171 nan 8.250 nan 0.000 0.469 253 R N -0.075 120.427 120.500 0.004 0.000 2.312 253 R HA 0.085 4.429 4.340 0.007 0.000 0.205 253 R C 0.700 176.981 176.300 -0.032 0.000 0.904 253 R CA 0.533 56.627 56.100 -0.010 0.000 1.052 253 R CB 0.416 30.718 30.300 0.004 0.000 1.014 253 R HN 0.335 nan 8.270 nan 0.000 0.503 254 G N 1.282 110.074 108.800 -0.014 0.000 2.160 254 G HA2 -0.289 3.676 3.960 0.007 0.000 0.251 254 G HA3 -0.289 3.676 3.960 0.007 0.000 0.251 254 G C 0.084 174.970 174.900 -0.023 0.000 1.008 254 G CA 0.342 45.428 45.100 -0.022 0.000 0.724 254 G HN 0.303 nan 8.290 nan 0.000 0.514 255 S N -0.318 115.396 115.700 0.024 0.000 2.608 255 S HA 0.385 4.859 4.470 0.007 0.000 0.261 255 S C 1.095 175.807 174.600 0.187 0.000 1.314 255 S CA 0.077 58.337 58.200 0.099 0.000 0.992 255 S CB 0.855 64.126 63.200 0.119 0.000 0.935 255 S HN 0.297 nan 8.310 nan 0.000 0.564 256 D N -0.012 120.539 120.400 0.252 0.000 2.338 256 D HA 0.269 4.913 4.640 0.007 0.000 0.224 256 D C 0.191 176.600 176.300 0.182 0.000 0.967 256 D CA 0.868 55.040 54.000 0.287 0.000 0.896 256 D CB 0.340 41.310 40.800 0.283 0.000 1.028 256 D HN 0.303 nan 8.370 nan 0.000 0.493 257 I N 1.564 122.209 120.570 0.125 0.000 2.582 257 I HA 0.265 4.439 4.170 0.007 0.000 0.292 257 I C -0.502 175.675 176.117 0.099 0.000 1.066 257 I CA -1.034 60.310 61.300 0.073 0.000 1.053 257 I CB 2.872 40.877 38.000 0.008 0.000 1.241 257 I HN -0.175 nan 8.210 nan 0.000 0.421 258 I N 4.004 124.635 120.570 0.100 0.000 2.385 258 I HA 0.549 4.723 4.170 0.007 0.000 0.294 258 I C -0.712 175.438 176.117 0.056 0.000 0.988 258 I CA -0.465 60.891 61.300 0.094 0.000 1.265 258 I CB 1.304 39.375 38.000 0.118 0.000 1.388 258 I HN 0.374 nan 8.210 nan 0.000 0.480 259 I N 6.545 127.146 120.570 0.051 0.000 2.312 259 I HA 0.368 4.542 4.170 0.007 0.000 0.290 259 I C -0.582 175.513 176.117 -0.037 0.000 1.008 259 I CA -0.692 60.621 61.300 0.021 0.000 1.226 259 I CB 1.567 39.606 38.000 0.064 0.000 1.371 259 I HN 0.389 nan 8.210 nan 0.000 0.468 260 V N 5.951 125.792 119.914 -0.121 0.000 2.487 260 V HA 0.592 4.717 4.120 0.007 0.000 0.298 260 V C 0.574 176.546 176.094 -0.203 0.000 1.028 260 V CA -0.260 61.891 62.300 -0.249 0.000 0.860 260 V CB 1.397 32.886 31.823 -0.556 0.000 0.991 260 V HN 0.938 nan 8.190 nan 0.000 0.427 261 G N 3.205 111.916 108.800 -0.150 0.000 2.583 261 G HA2 0.138 4.102 3.960 0.007 0.000 0.214 261 G HA3 0.138 4.102 3.960 0.007 0.000 0.214 261 G C 1.023 175.862 174.900 -0.101 0.000 2.072 261 G CA -0.221 44.824 45.100 -0.092 0.000 0.745 261 G HN 0.527 nan 8.290 nan 0.000 0.762 262 R N 0.388 120.859 120.500 -0.048 0.000 2.139 262 R HA -0.055 4.289 4.340 0.007 0.000 0.243 262 R C 2.605 178.852 176.300 -0.089 0.000 1.145 262 R CA 1.149 57.224 56.100 -0.042 0.000 0.976 262 R CB -0.500 29.811 30.300 0.018 0.000 0.866 262 R HN 0.408 nan 8.270 nan 0.000 0.449 263 G N 0.635 109.328 108.800 -0.179 0.000 2.475 263 G HA2 -0.240 3.724 3.960 0.007 0.000 0.220 263 G HA3 -0.240 3.724 3.960 0.007 0.000 0.220 263 G C 1.334 176.203 174.900 -0.052 0.000 1.125 263 G CA 0.868 45.877 45.100 -0.152 0.000 0.755 263 G HN 0.235 nan 8.290 nan 0.000 0.565 264 I N -0.014 120.468 120.570 -0.147 0.000 2.685 264 I HA 0.100 4.274 4.170 0.007 0.000 0.251 264 I C 2.317 178.410 176.117 -0.039 0.000 1.102 264 I CA -0.112 61.152 61.300 -0.060 0.000 1.442 264 I CB 0.015 37.947 38.000 -0.114 0.000 1.194 264 I HN -0.037 nan 8.210 nan 0.000 0.448 265 I N 0.660 121.195 120.570 -0.058 0.000 2.264 265 I HA -0.229 3.946 4.170 0.007 0.000 0.248 265 I C 2.332 178.436 176.117 -0.021 0.000 1.111 265 I CA 1.612 62.889 61.300 -0.039 0.000 1.382 265 I CB -1.186 36.790 38.000 -0.039 0.000 1.060 265 I HN 0.141 nan 8.210 nan 0.000 0.418 266 S N 0.475 116.164 115.700 -0.017 0.000 2.527 266 S HA 0.216 4.690 4.470 0.007 0.000 0.222 266 S C 1.152 175.752 174.600 -0.001 0.000 0.985 266 S CA 0.111 58.307 58.200 -0.006 0.000 0.921 266 S CB -0.169 63.029 63.200 -0.003 0.000 0.772 266 S HN 0.450 nan 8.310 nan 0.000 0.529 267 A N 1.111 123.933 122.820 0.003 0.000 2.425 267 A HA 0.663 4.988 4.320 0.007 0.000 0.242 267 A C 1.536 179.123 177.584 0.004 0.000 1.077 267 A CA 0.266 52.309 52.037 0.010 0.000 0.781 267 A CB -0.023 18.993 19.000 0.026 0.000 1.020 267 A HN 0.327 nan 8.150 nan 0.000 0.494 268 A N 0.724 123.546 122.820 0.004 0.000 1.858 268 A HA -0.026 4.298 4.320 0.007 0.000 0.216 268 A C 1.066 178.650 177.584 -0.000 0.000 1.190 268 A CA 1.845 53.883 52.037 0.001 0.000 0.617 268 A CB -0.340 18.660 19.000 0.001 0.000 0.827 268 A HN 0.790 nan 8.150 nan 0.000 0.443 269 D N -1.202 119.199 120.400 0.002 0.000 2.456 269 D HA 0.402 5.046 4.640 0.007 0.000 0.219 269 D C 0.849 177.151 176.300 0.003 0.000 1.126 269 D CA -0.335 53.665 54.000 -0.000 0.000 0.890 269 D CB 0.705 41.505 40.800 -0.000 0.000 1.025 269 D HN 0.039 nan 8.370 nan 0.000 0.511 270 R N 2.124 122.622 120.500 -0.003 0.000 2.148 270 R HA -0.003 4.342 4.340 0.007 0.000 0.223 270 R C 1.720 178.017 176.300 -0.005 0.000 1.088 270 R CA 0.419 56.516 56.100 -0.005 0.000 0.985 270 R CB -0.215 30.073 30.300 -0.021 0.000 0.880 270 R HN 0.390 nan 8.270 nan 0.000 0.451 271 L N 0.883 122.099 121.223 -0.012 0.000 2.044 271 L HA -0.068 4.276 4.340 0.007 0.000 0.205 271 L C 2.049 178.918 176.870 -0.002 0.000 1.075 271 L CA 1.883 56.713 54.840 -0.017 0.000 0.747 271 L CB -0.596 41.449 42.059 -0.024 0.000 0.903 271 L HN 0.250 nan 8.230 nan 0.000 0.435 272 E N -0.415 119.786 120.200 0.002 0.000 2.077 272 E HA -0.246 4.108 4.350 0.007 0.000 0.193 272 E C 2.063 178.677 176.600 0.022 0.000 0.989 272 E CA 1.261 57.664 56.400 0.005 0.000 0.800 272 E CB -0.195 29.505 29.700 0.000 0.000 0.746 272 E HN 0.584 nan 8.360 nan 0.000 0.452 273 A N 1.331 124.177 122.820 0.044 0.000 1.883 273 A HA -0.152 4.173 4.320 0.007 0.000 0.217 273 A C 2.453 180.152 177.584 0.193 0.000 1.186 273 A CA 2.093 54.197 52.037 0.111 0.000 0.624 273 A CB -0.958 18.116 19.000 0.123 0.000 0.822 273 A HN 0.450 nan 8.150 nan 0.000 0.444 274 A N -0.748 122.142 122.820 0.117 0.000 1.933 274 A HA -0.147 4.178 4.320 0.007 0.000 0.218 274 A C 1.966 179.610 177.584 0.101 0.000 1.175 274 A CA 1.674 53.776 52.037 0.107 0.000 0.628 274 A CB -0.421 18.586 19.000 0.011 0.000 0.814 274 A HN 0.478 nan 8.150 nan 0.000 0.444 275 E N -0.173 120.057 120.200 0.050 0.000 2.110 275 E HA -0.171 4.184 4.350 0.007 0.000 0.193 275 E C 2.138 178.756 176.600 0.030 0.000 0.988 275 E CA 1.296 57.713 56.400 0.029 0.000 0.804 275 E CB -0.409 29.294 29.700 0.005 0.000 0.745 275 E HN 0.731 nan 8.360 nan 0.000 0.458 276 M N -0.541 119.061 119.600 0.004 0.000 2.080 276 M HA -0.198 4.287 4.480 0.007 0.000 0.260 276 M C 2.242 178.474 176.300 -0.113 0.000 1.068 276 M CA 1.625 56.872 55.300 -0.089 0.000 1.109 276 M CB -0.798 31.690 32.600 -0.187 0.000 1.342 276 M HN 0.109 nan 8.290 nan 0.000 0.405 277 Y N -0.026 120.283 120.300 0.016 0.000 2.242 277 Y HA -0.164 4.390 4.550 0.007 0.000 0.291 277 Y C 2.766 178.702 175.900 0.061 0.000 1.137 277 Y CA 1.516 59.633 58.100 0.029 0.000 1.181 277 Y CB -0.420 38.046 38.460 0.009 0.000 0.989 277 Y HN 0.187 nan 8.280 nan 0.000 0.527 278 R N 0.933 121.546 120.500 0.189 0.000 2.070 278 R HA -0.189 4.155 4.340 0.007 0.000 0.233 278 R C 2.004 178.419 176.300 0.193 0.000 1.137 278 R CA 1.922 58.117 56.100 0.159 0.000 0.945 278 R CB -0.155 30.193 30.300 0.079 0.000 0.845 278 R HN 0.233 nan 8.270 nan 0.000 0.430 279 K N -0.053 120.428 120.400 0.135 0.000 2.097 279 K HA -0.099 4.226 4.320 0.007 0.000 0.206 279 K C 2.110 178.813 176.600 0.172 0.000 1.049 279 K CA 1.352 57.734 56.287 0.158 0.000 0.933 279 K CB -0.151 32.399 32.500 0.084 0.000 0.717 279 K HN 0.258 nan 8.250 nan 0.000 0.442 280 A N 1.581 124.465 122.820 0.107 0.000 1.858 280 A HA -0.157 4.167 4.320 0.007 0.000 0.216 280 A C 2.397 180.074 177.584 0.155 0.000 1.190 280 A CA 2.023 54.114 52.037 0.090 0.000 0.617 280 A CB -0.821 18.189 19.000 0.017 0.000 0.827 280 A HN 0.339 nan 8.150 nan 0.000 0.443 281 A N -1.843 121.104 122.820 0.211 0.000 1.930 281 A HA -0.138 4.186 4.320 0.007 0.000 0.217 281 A C 2.126 179.899 177.584 0.315 0.000 1.175 281 A CA 1.236 53.419 52.037 0.243 0.000 0.627 281 A CB -0.796 18.354 19.000 0.251 0.000 0.815 281 A HN 0.841 nan 8.150 nan 0.000 0.443 282 W N 0.787 122.194 121.300 0.179 0.000 2.381 282 W HA -0.151 4.514 4.660 0.008 0.000 0.301 282 W C 1.906 178.571 176.519 0.243 0.000 1.205 282 W CA 2.019 59.514 57.345 0.250 0.000 1.285 282 W CB -0.020 29.555 29.460 0.192 0.000 1.133 282 W HN 0.498 nan 8.180 nan 0.000 0.521 283 E N 0.913 121.248 120.200 0.225 0.000 2.106 283 E HA -0.122 4.233 4.350 0.007 0.000 0.192 283 E C 2.124 178.716 176.600 -0.013 0.000 0.984 283 E CA 2.007 58.450 56.400 0.070 0.000 0.806 283 E CB -0.632 29.129 29.700 0.101 0.000 0.750 283 E HN 0.112 nan 8.360 nan 0.000 0.458 284 A N -0.070 122.776 122.820 0.043 0.000 1.902 284 A HA -0.181 4.144 4.320 0.007 0.000 0.217 284 A C 2.225 179.799 177.584 -0.016 0.000 1.181 284 A CA 1.600 53.651 52.037 0.023 0.000 0.623 284 A CB -1.096 17.946 19.000 0.070 0.000 0.818 284 A HN 0.555 nan 8.150 nan 0.000 0.443 285 Y N 0.637 120.844 120.300 -0.156 0.000 2.097 285 Y HA -0.187 4.368 4.550 0.007 0.000 0.282 285 Y C 1.895 177.568 175.900 -0.380 0.000 1.152 285 Y CA 1.860 59.789 58.100 -0.284 0.000 1.136 285 Y CB -0.517 37.710 38.460 -0.387 0.000 0.975 285 Y HN 0.200 nan 8.280 nan 0.000 0.498 286 L N -0.730 120.044 121.223 -0.748 0.000 2.046 286 L HA -0.236 4.108 4.340 0.007 0.000 0.208 286 L C 2.849 179.450 176.870 -0.447 0.000 1.077 286 L CA 1.710 56.096 54.840 -0.756 0.000 0.747 286 L CB -0.934 40.846 42.059 -0.464 0.000 0.896 286 L HN 0.273 nan 8.230 nan 0.000 0.432 287 S N -0.349 115.186 115.700 -0.275 0.000 2.370 287 S HA -0.234 4.241 4.470 0.007 0.000 0.226 287 S C 2.189 176.676 174.600 -0.188 0.000 1.033 287 S CA 1.375 59.469 58.200 -0.178 0.000 1.011 287 S CB -0.163 62.975 63.200 -0.103 0.000 0.852 287 S HN 0.296 nan 8.310 nan 0.000 0.457 288 R N -0.103 120.273 120.500 -0.207 0.000 2.092 288 R HA -0.029 4.315 4.340 0.007 0.000 0.231 288 R C 2.240 178.407 176.300 -0.222 0.000 1.119 288 R CA 1.294 57.293 56.100 -0.169 0.000 0.970 288 R CB -0.391 29.839 30.300 -0.116 0.000 0.864 288 R HN 0.418 nan 8.270 nan 0.000 0.440 289 L N 0.134 121.132 121.223 -0.376 0.000 2.141 289 L HA 0.097 4.441 4.340 0.007 0.000 0.209 289 L C 0.826 177.544 176.870 -0.253 0.000 1.094 289 L CA 1.795 56.404 54.840 -0.385 0.000 0.763 289 L CB -0.451 41.203 42.059 -0.676 0.000 0.908 289 L HN 0.450 nan 8.230 nan 0.000 0.437 290 G N 0.000 108.662 108.800 -0.229 0.000 5.446 290 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 290 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 290 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925