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 3ekm_1_D DATA FIRST_RESID 11 DATA SEQUENCE EKFSPASFLD KKETGVLHFV KYHGLGNDFI LVDNRDSSEP KITQEQAAKL DATA SEQUENCE CDRNFGVGAD GVIFAMPGVN GTDYAMRIFN SDGSEPEMCG NGVRCFARFI DATA SEQUENCE AELENLQGKH SFTIHTGAGL IVPEIQDDGQ VKVDMGTPIL KAQDVPTKLS DATA SEQUENCE GNKGEAVVEA ELVVDGVSWN VTCVSMGNPH CITFGKKGGP NLKVDDLNLP DATA SEQUENCE EIGPKFEHHE MFPARTNTEF VEVLSRSHLK MRVWERGAGA TLACGTGACA DATA SEQUENCE LVVAAVLEGR ADRKCTVDLP GGPLEIEWKQ EDNHIYMTGP AEAVFYGSAL DATA SEQUENCE L 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.632 176.600 0.054 0.000 1.382 11 E CA 0.000 56.423 56.400 0.039 0.000 0.976 11 E CB 0.000 29.724 29.700 0.040 0.000 0.812 12 K N 3.646 124.080 120.400 0.056 0.000 2.164 12 K HA 0.407 4.737 4.320 0.017 0.000 0.258 12 K C -0.773 175.892 176.600 0.108 0.000 0.951 12 K CA -0.812 55.525 56.287 0.083 0.000 0.844 12 K CB 1.306 33.843 32.500 0.061 0.000 1.099 12 K HN 0.368 nan 8.250 nan 0.000 0.435 13 F N 2.381 122.328 119.950 -0.005 0.000 2.494 13 F HA 0.111 4.649 4.527 0.018 0.000 0.369 13 F C -0.303 175.495 175.800 -0.003 0.000 1.098 13 F CA 0.439 58.430 58.000 -0.014 0.000 1.154 13 F CB 0.675 39.660 39.000 -0.025 0.000 1.103 13 F HN 0.607 nan 8.300 nan 0.000 0.549 14 S N 7.956 123.437 115.700 -0.364 0.000 2.745 14 S HA 0.418 4.898 4.470 0.017 0.000 0.283 14 S C -1.875 172.538 174.600 -0.312 0.000 1.170 14 S CA -1.275 56.787 58.200 -0.230 0.000 1.119 14 S CB 1.161 64.316 63.200 -0.076 0.000 1.035 14 S HN 0.480 nan 8.310 nan 0.000 0.483 15 P HA 0.062 nan 4.420 nan 0.000 0.219 15 P C 1.394 178.700 177.300 0.010 0.000 1.150 15 P CA 0.903 63.887 63.100 -0.194 0.000 0.814 15 P CB 0.182 31.812 31.700 -0.116 0.000 0.787 16 A N -0.424 122.392 122.820 -0.007 0.000 1.841 16 A HA -0.158 4.172 4.320 0.017 0.000 0.214 16 A C 2.365 179.958 177.584 0.015 0.000 1.195 16 A CA 2.154 54.198 52.037 0.013 0.000 0.611 16 A CB -1.531 17.470 19.000 0.002 0.000 0.835 16 A HN 0.093 nan 8.150 nan 0.000 0.443 17 S N -0.881 114.823 115.700 0.006 0.000 2.374 17 S HA -0.192 4.288 4.470 0.017 0.000 0.227 17 S C 1.667 176.279 174.600 0.021 0.000 1.037 17 S CA 1.687 59.889 58.200 0.003 0.000 1.024 17 S CB -0.579 62.621 63.200 -0.000 0.000 0.861 17 S HN 0.610 nan 8.310 nan 0.000 0.456 18 F N 2.219 122.107 119.950 -0.103 0.000 2.075 18 F HA -0.078 4.455 4.527 0.011 0.000 0.297 18 F C 1.857 177.618 175.800 -0.065 0.000 1.113 18 F CA 1.344 59.287 58.000 -0.095 0.000 1.218 18 F CB -0.447 38.468 39.000 -0.142 0.000 0.984 18 F HN 0.087 nan 8.300 nan 0.000 0.472 19 L N -0.045 121.139 121.223 -0.066 0.000 2.093 19 L HA -0.206 4.144 4.340 0.017 0.000 0.208 19 L C 2.213 178.981 176.870 -0.170 0.000 1.085 19 L CA 1.324 56.067 54.840 -0.162 0.000 0.755 19 L CB -0.841 41.222 42.059 0.007 0.000 0.904 19 L HN 0.165 nan 8.230 nan 0.000 0.435 20 D N 0.628 120.964 120.400 -0.107 0.000 2.097 20 D HA -0.190 4.460 4.640 0.017 0.000 0.195 20 D C 2.401 178.631 176.300 -0.116 0.000 0.989 20 D CA 1.942 55.890 54.000 -0.087 0.000 0.827 20 D CB 0.043 40.810 40.800 -0.054 0.000 0.966 20 D HN 0.280 nan 8.370 nan 0.000 0.456 21 K N 1.862 122.174 120.400 -0.147 0.000 2.152 21 K HA -0.164 4.166 4.320 0.017 0.000 0.206 21 K C 1.934 178.425 176.600 -0.182 0.000 1.048 21 K CA 1.305 57.504 56.287 -0.147 0.000 0.933 21 K CB -0.711 nan 32.500 nan 0.000 0.721 21 K HN 0.253 nan 8.250 nan 0.000 0.447 22 K N -0.125 120.103 120.400 -0.287 0.000 2.365 22 K HA 0.045 4.375 4.320 0.017 0.000 0.197 22 K C 1.158 177.664 176.600 -0.157 0.000 1.042 22 K CA 0.800 56.932 56.287 -0.259 0.000 0.987 22 K CB 0.505 32.755 32.500 -0.415 0.000 0.779 22 K HN 0.544 nan 8.250 nan 0.000 0.484 23 E N 2.484 122.604 120.200 -0.135 0.000 2.127 23 E HA 0.124 4.484 4.350 0.017 0.000 0.262 23 E C -0.226 176.340 176.600 -0.056 0.000 1.144 23 E CA -0.518 55.834 56.400 -0.080 0.000 1.144 23 E CB -0.239 nan 29.700 nan 0.000 1.297 23 E HN 0.288 nan 8.360 nan 0.000 0.469 24 T N -2.179 112.346 114.554 -0.048 0.000 2.908 24 T HA 0.839 5.199 4.350 0.017 0.000 0.290 24 T C 0.634 175.324 174.700 -0.016 0.000 1.034 24 T CA -0.174 61.908 62.100 -0.030 0.000 1.010 24 T CB 2.062 70.911 68.868 -0.031 0.000 1.068 24 T HN 0.513 nan 8.240 nan 0.000 0.481 25 G N -0.081 108.715 108.800 -0.007 0.000 3.175 25 G HA2 0.726 4.696 3.960 0.017 0.000 0.255 25 G HA3 0.726 4.696 3.960 0.017 0.000 0.255 25 G C -1.444 173.450 174.900 -0.010 0.000 1.352 25 G CA -0.992 44.108 45.100 -0.001 0.000 1.037 25 G HN 0.885 nan 8.290 nan 0.000 0.556 26 V N -0.402 119.496 119.914 -0.026 0.000 2.971 26 V HA 0.618 4.748 4.120 0.017 0.000 0.309 26 V C -1.368 174.653 176.094 -0.122 0.000 1.130 26 V CA -0.627 61.624 62.300 -0.082 0.000 0.964 26 V CB 2.036 33.778 31.823 -0.136 0.000 1.029 26 V HN 0.730 nan 8.190 nan 0.000 0.427 27 L N 3.436 124.588 121.223 -0.118 0.000 2.406 27 L HA 0.641 4.991 4.340 0.017 0.000 0.272 27 L C -0.705 176.177 176.870 0.019 0.000 0.980 27 L CA -0.012 54.811 54.840 -0.029 0.000 0.831 27 L CB 1.516 43.617 42.059 0.069 0.000 1.253 27 L HN 0.668 nan 8.230 nan 0.000 0.406 28 H N 5.658 124.859 119.070 0.220 0.000 2.502 28 H HA 0.617 5.182 4.556 0.015 0.000 0.327 28 H C -0.786 174.681 175.328 0.231 0.000 1.099 28 H CA 0.156 56.300 56.048 0.159 0.000 1.323 28 H CB 1.128 30.928 29.762 0.064 0.000 1.450 28 H HN 0.632 nan 8.280 nan 0.000 0.502 29 F N -0.737 119.296 119.950 0.139 0.000 2.779 29 F HA 0.598 5.133 4.527 0.015 0.000 0.316 29 F C -1.861 173.949 175.800 0.017 0.000 1.164 29 F CA -1.105 56.910 58.000 0.025 0.000 0.924 29 F CB 0.644 39.606 39.000 -0.064 0.000 1.348 29 F HN 0.139 nan 8.300 nan 0.000 0.467 30 V N 1.422 121.332 119.914 -0.006 0.000 2.709 30 V HA 0.525 4.655 4.120 0.017 0.000 0.308 30 V C -0.875 175.156 176.094 -0.106 0.000 1.062 30 V CA -0.852 61.374 62.300 -0.122 0.000 0.901 30 V CB 1.757 33.596 31.823 0.027 0.000 1.003 30 V HN 0.792 nan 8.190 nan 0.000 0.425 31 K N 3.140 123.290 120.400 -0.416 0.000 2.201 31 K HA 0.611 4.941 4.320 0.017 0.000 0.278 31 K C -1.614 174.761 176.600 -0.374 0.000 1.027 31 K CA -0.007 56.020 56.287 -0.435 0.000 0.909 31 K CB 0.601 32.429 32.500 -1.120 0.000 1.062 31 K HN 0.538 nan 8.250 nan 0.000 0.465 32 Y N 1.596 121.826 120.300 -0.116 0.000 2.634 32 Y HA 0.438 4.998 4.550 0.016 0.000 0.340 32 Y C -0.538 175.420 175.900 0.097 0.000 1.058 32 Y CA -0.531 57.545 58.100 -0.041 0.000 1.081 32 Y CB 1.899 40.317 38.460 -0.069 0.000 1.295 32 Y HN 0.807 nan 8.280 nan 0.000 0.487 33 H N -1.684 117.535 119.070 0.249 0.000 3.085 33 H HA 0.663 5.229 4.556 0.017 0.000 0.356 33 H C -1.245 174.201 175.328 0.196 0.000 1.178 33 H CA -1.375 54.781 56.048 0.181 0.000 1.214 33 H CB 1.368 31.169 29.762 0.066 0.000 1.881 33 H HN 0.810 nan 8.280 nan 0.000 0.538 34 G N 3.008 111.997 108.800 0.315 0.000 2.671 34 G HA2 0.503 4.473 3.960 0.017 0.000 0.318 34 G HA3 0.503 4.473 3.960 0.017 0.000 0.318 34 G C -0.068 174.998 174.900 0.277 0.000 1.250 34 G CA -0.899 44.332 45.100 0.218 0.000 1.028 34 G HN 0.959 nan 8.290 nan 0.000 0.501 35 L N 0.935 122.349 121.223 0.319 0.000 3.865 35 L HA -0.298 4.052 4.340 0.017 0.000 0.408 35 L C 1.760 178.729 176.870 0.164 0.000 1.209 35 L CA 0.798 55.773 54.840 0.226 0.000 0.940 35 L CB -1.158 40.983 42.059 0.135 0.000 1.971 35 L HN 1.335 nan 8.230 nan 0.000 0.899 36 G N -0.713 108.204 108.800 0.196 0.000 2.234 36 G HA2 -0.340 3.631 3.960 0.017 0.000 0.235 36 G HA3 -0.340 3.631 3.960 0.017 0.000 0.235 36 G C 0.153 175.028 174.900 -0.042 0.000 0.997 36 G CA 0.324 45.387 45.100 -0.061 0.000 0.623 36 G HN 0.584 nan 8.290 nan 0.000 0.514 37 N N 2.088 120.810 118.700 0.036 0.000 2.448 37 N HA 0.341 5.091 4.740 0.017 0.000 0.250 37 N C -0.587 174.781 175.510 -0.237 0.000 1.136 37 N CA 0.087 53.073 53.050 -0.107 0.000 0.953 37 N CB 0.208 38.747 38.487 0.087 0.000 1.251 37 N HN 0.492 nan 8.380 nan 0.000 0.502 38 D N 2.826 122.977 120.400 -0.415 0.000 2.175 38 D HA 0.251 4.901 4.640 0.017 0.000 0.248 38 D C -0.578 175.307 176.300 -0.693 0.000 1.047 38 D CA -0.089 53.733 54.000 -0.296 0.000 0.883 38 D CB 0.890 41.625 40.800 -0.108 0.000 1.180 38 D HN 0.195 nan 8.370 nan 0.000 0.438 39 F N -0.483 119.469 119.950 0.004 0.000 2.629 39 F HA 0.451 4.987 4.527 0.016 0.000 0.316 39 F C 0.090 175.823 175.800 -0.111 0.000 1.081 39 F CA -1.225 56.735 58.000 -0.066 0.000 0.954 39 F CB 1.763 40.713 39.000 -0.083 0.000 1.337 39 F HN 0.120 nan 8.300 nan 0.000 0.474 40 I N 3.311 123.890 120.570 0.014 0.000 2.307 40 I HA 0.268 4.448 4.170 0.017 0.000 0.289 40 I C -1.150 174.844 176.117 -0.206 0.000 1.021 40 I CA -0.477 60.739 61.300 -0.139 0.000 1.224 40 I CB 0.807 38.602 38.000 -0.343 0.000 1.376 40 I HN 0.232 nan 8.210 nan 0.000 0.470 41 L N 7.898 128.977 121.223 -0.240 0.000 2.289 41 L HA 0.521 4.871 4.340 0.017 0.000 0.285 41 L C -0.131 176.466 176.870 -0.455 0.000 1.049 41 L CA -0.349 54.161 54.840 -0.550 0.000 0.804 41 L CB 1.696 43.104 42.059 -1.086 0.000 1.195 41 L HN 0.368 nan 8.230 nan 0.000 0.428 42 V N 1.168 120.883 119.914 -0.332 0.000 2.656 42 V HA 0.528 4.658 4.120 0.017 0.000 0.307 42 V C -0.846 175.349 176.094 0.169 0.000 1.051 42 V CA -0.731 61.554 62.300 -0.025 0.000 0.893 42 V CB 1.989 33.784 31.823 -0.047 0.000 0.999 42 V HN 0.730 nan 8.190 nan 0.000 0.426 43 D N 4.458 125.024 120.400 0.277 0.000 2.344 43 D HA 0.186 4.836 4.640 0.017 0.000 0.253 43 D C 0.039 176.422 176.300 0.138 0.000 1.255 43 D CA 0.493 54.593 54.000 0.168 0.000 0.894 43 D CB 0.430 41.266 40.800 0.060 0.000 1.067 43 D HN 0.736 nan 8.370 nan 0.000 0.492 44 N N 3.642 122.427 118.700 0.141 0.000 2.416 44 N HA 0.101 4.851 4.740 0.017 0.000 0.267 44 N C 0.661 176.235 175.510 0.108 0.000 1.294 44 N CA -0.131 53.011 53.050 0.152 0.000 0.891 44 N CB 0.250 38.880 38.487 0.238 0.000 1.238 44 N HN 0.358 nan 8.380 nan 0.000 0.508 45 R N 0.038 120.586 120.500 0.080 0.000 2.307 45 R HA -0.003 4.347 4.340 0.017 0.000 0.199 45 R C 0.494 176.832 176.300 0.063 0.000 1.000 45 R CA 0.876 57.030 56.100 0.089 0.000 1.023 45 R CB 0.173 30.522 30.300 0.082 0.000 0.908 45 R HN 0.274 nan 8.270 nan 0.000 0.473 46 D N -0.667 119.764 120.400 0.051 0.000 2.358 46 D HA 0.030 4.680 4.640 0.017 0.000 0.224 46 D C -0.135 176.185 176.300 0.033 0.000 1.123 46 D CA 0.074 54.095 54.000 0.036 0.000 0.833 46 D CB 0.586 41.406 40.800 0.032 0.000 0.946 46 D HN -0.079 nan 8.370 nan 0.000 0.505 47 S N -0.575 115.147 115.700 0.037 0.000 2.565 47 S HA 0.253 4.733 4.470 0.017 0.000 0.274 47 S C 0.006 174.616 174.600 0.018 0.000 1.144 47 S CA -0.187 58.027 58.200 0.023 0.000 0.849 47 S CB 1.171 64.384 63.200 0.022 0.000 1.103 47 S HN 0.055 nan 8.310 nan 0.000 0.455 48 S N 1.442 117.144 115.700 0.004 0.000 2.575 48 S HA 0.262 4.743 4.470 0.017 0.000 0.215 48 S C 0.315 174.897 174.600 -0.029 0.000 0.966 48 S CA -0.071 58.127 58.200 -0.004 0.000 0.911 48 S CB -0.213 62.984 63.200 -0.006 0.000 0.780 48 S HN 0.703 nan 8.310 nan 0.000 0.514 49 E N 1.833 122.010 120.200 -0.038 0.000 2.171 49 E HA 0.456 4.817 4.350 0.017 0.000 0.271 49 E C -3.068 173.455 176.600 -0.128 0.000 0.916 49 E CA -2.841 53.518 56.400 -0.068 0.000 0.774 49 E CB 1.336 31.016 29.700 -0.033 0.000 1.128 49 E HN 0.041 nan 8.360 nan 0.000 0.403 50 P HA -0.013 nan 4.420 nan 0.000 0.265 50 P C -0.215 176.980 177.300 -0.175 0.000 1.193 50 P CA 0.152 62.922 63.100 -0.549 0.000 0.765 50 P CB 0.621 31.725 31.700 -0.993 0.000 0.823 51 K N 2.529 122.934 120.400 0.009 0.000 2.209 51 K HA -0.072 4.258 4.320 0.017 0.000 0.204 51 K C 1.145 177.837 176.600 0.153 0.000 1.048 51 K CA 1.116 57.479 56.287 0.127 0.000 0.940 51 K CB -0.386 32.237 32.500 0.205 0.000 0.729 51 K HN 0.547 nan 8.250 nan 0.000 0.451 52 I N -2.549 118.164 120.570 0.240 0.000 3.002 52 I HA 0.293 4.473 4.170 0.017 0.000 0.310 52 I C 0.111 176.396 176.117 0.279 0.000 1.087 52 I CA -1.212 60.235 61.300 0.244 0.000 1.017 52 I CB 1.937 40.111 38.000 0.289 0.000 1.226 52 I HN -0.178 nan 8.210 nan 0.000 0.443 53 T N -0.256 114.411 114.554 0.187 0.000 2.816 53 T HA 0.290 4.651 4.350 0.017 0.000 0.282 53 T C 0.675 175.407 174.700 0.053 0.000 0.993 53 T CA -0.304 61.859 62.100 0.105 0.000 0.994 53 T CB 1.395 70.273 68.868 0.018 0.000 1.025 53 T HN 0.792 nan 8.240 nan 0.000 0.529 54 Q N -0.044 119.583 119.800 -0.288 0.000 2.119 54 Q HA -0.115 4.235 4.340 0.017 0.000 0.201 54 Q C 2.138 178.016 176.000 -0.204 0.000 0.972 54 Q CA 1.511 56.959 55.803 -0.591 0.000 0.847 54 Q CB -0.142 28.135 28.738 -0.767 0.000 0.903 54 Q HN 0.737 nan 8.270 nan 0.000 0.433 55 E N 0.884 121.011 120.200 -0.121 0.000 2.072 55 E HA -0.179 4.181 4.350 0.017 0.000 0.191 55 E C 1.859 178.449 176.600 -0.017 0.000 0.985 55 E CA 1.096 57.459 56.400 -0.061 0.000 0.801 55 E CB -0.032 29.638 29.700 -0.050 0.000 0.750 55 E HN 0.340 nan 8.360 nan 0.000 0.452 56 Q N -0.146 119.664 119.800 0.016 0.000 2.119 56 Q HA -0.052 4.298 4.340 0.017 0.000 0.201 56 Q C 2.183 178.221 176.000 0.064 0.000 0.972 56 Q CA 1.252 57.081 55.803 0.044 0.000 0.847 56 Q CB -0.167 28.614 28.738 0.072 0.000 0.903 56 Q HN 0.307 nan 8.270 nan 0.000 0.433 57 A N 1.162 124.054 122.820 0.121 0.000 1.902 57 A HA -0.114 4.216 4.320 0.017 0.000 0.217 57 A C 2.309 179.935 177.584 0.070 0.000 1.181 57 A CA 1.520 53.652 52.037 0.158 0.000 0.623 57 A CB -0.755 18.477 19.000 0.387 0.000 0.818 57 A HN 0.392 nan 8.150 nan 0.000 0.443 58 A N -0.132 122.709 122.820 0.036 0.000 1.908 58 A HA -0.183 4.147 4.320 0.017 0.000 0.218 58 A C 2.125 179.715 177.584 0.010 0.000 1.181 58 A CA 1.872 53.916 52.037 0.012 0.000 0.627 58 A CB -0.420 18.573 19.000 -0.011 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.445 59 K N -0.523 119.882 120.400 0.008 0.000 2.057 59 K HA 0.037 4.367 4.320 0.017 0.000 0.206 59 K C 1.818 178.427 176.600 0.015 0.000 1.050 59 K CA 1.188 57.481 56.287 0.011 0.000 0.935 59 K CB -0.335 32.167 32.500 0.003 0.000 0.715 59 K HN 0.451 nan 8.250 nan 0.000 0.439 60 L N 0.456 121.676 121.223 -0.005 0.000 2.141 60 L HA -0.204 4.146 4.340 0.017 0.000 0.209 60 L C 2.303 179.141 176.870 -0.053 0.000 1.094 60 L CA 0.693 55.505 54.840 -0.045 0.000 0.763 60 L CB -0.338 41.662 42.059 -0.099 0.000 0.908 60 L HN 0.291 nan 8.230 nan 0.000 0.437 61 C N -0.852 118.429 119.300 -0.032 0.000 2.481 61 C HA -0.057 4.413 4.460 0.017 0.000 0.275 61 C C 1.289 176.270 174.990 -0.014 0.000 1.419 61 C CA -0.766 58.230 59.018 -0.037 0.000 1.773 61 C CB -0.971 26.753 27.740 -0.028 0.000 1.862 61 C HN 0.396 nan 8.230 nan 0.000 0.530 62 D N 0.874 121.288 120.400 0.022 0.000 2.487 62 D HA -0.030 4.620 4.640 0.017 0.000 0.243 62 D C 0.949 177.269 176.300 0.034 0.000 1.154 62 D CA 0.300 54.337 54.000 0.062 0.000 0.876 62 D CB 0.519 41.411 40.800 0.153 0.000 1.161 62 D HN 0.421 nan 8.370 nan 0.000 0.478 63 R N 2.862 123.365 120.500 0.005 0.000 2.235 63 R HA -0.018 4.332 4.340 0.017 0.000 0.213 63 R C 1.267 177.520 176.300 -0.078 0.000 1.059 63 R CA 0.606 56.687 56.100 -0.033 0.000 0.997 63 R CB 0.264 30.538 30.300 -0.043 0.000 0.884 63 R HN 0.473 nan 8.270 nan 0.000 0.462 64 N N -0.635 117.989 118.700 -0.126 0.000 2.510 64 N HA 0.043 4.793 4.740 0.017 0.000 0.186 64 N C 0.906 176.160 175.510 -0.427 0.000 1.051 64 N CA 0.793 53.640 53.050 -0.339 0.000 0.877 64 N CB 0.268 38.423 38.487 -0.555 0.000 1.183 64 N HN 0.112 nan 8.380 nan 0.000 0.443 65 F N 0.697 120.637 119.950 -0.017 0.000 2.749 65 F HA 0.370 4.907 4.527 0.016 0.000 0.300 65 F C 1.644 177.435 175.800 -0.016 0.000 1.103 65 F CA -0.312 57.680 58.000 -0.015 0.000 1.342 65 F CB 0.550 39.542 39.000 -0.013 0.000 1.098 65 F HN -0.074 nan 8.300 nan 0.000 0.586 66 G N -0.566 108.299 108.800 0.108 0.000 3.257 66 G HA2 0.371 4.341 3.960 0.017 0.000 0.205 66 G HA3 0.371 4.341 3.960 0.017 0.000 0.205 66 G C 0.455 175.367 174.900 0.019 0.000 1.234 66 G CA -0.152 44.982 45.100 0.057 0.000 0.918 66 G HN -0.218 nan 8.290 nan 0.000 0.602 67 V N 0.531 120.441 119.914 -0.008 0.000 2.488 67 V HA 0.357 4.487 4.120 0.017 0.000 0.246 67 V C 1.468 177.583 176.094 0.034 0.000 1.046 67 V CA 1.649 63.960 62.300 0.019 0.000 1.053 67 V CB -0.813 30.938 31.823 -0.120 0.000 0.679 67 V HN 1.932 nan 8.190 nan 0.000 0.458 68 G N -0.138 108.653 108.800 -0.015 0.000 3.436 68 G HA2 0.453 4.423 3.960 0.017 0.000 0.685 68 G HA3 0.453 4.423 3.960 0.017 0.000 0.685 68 G C -0.563 174.312 174.900 -0.040 0.000 1.039 68 G CA -0.191 44.898 45.100 -0.019 0.000 0.879 68 G HN 1.399 nan 8.290 nan 0.000 0.478 69 A N 1.866 124.635 122.820 -0.084 0.000 2.544 69 A HA 0.779 5.109 4.320 0.017 0.000 0.291 69 A C 0.286 177.759 177.584 -0.186 0.000 1.055 69 A CA 0.347 52.296 52.037 -0.147 0.000 0.651 69 A CB 0.553 19.467 19.000 -0.144 0.000 1.296 69 A HN 0.480 nan 8.150 nan 0.000 0.431 70 D N -0.122 120.079 120.400 -0.332 0.000 2.348 70 D HA 0.385 5.035 4.640 0.017 0.000 0.211 70 D C 0.781 176.983 176.300 -0.164 0.000 0.998 70 D CA 1.966 55.779 54.000 -0.311 0.000 0.873 70 D CB 0.818 41.328 40.800 -0.484 0.000 0.925 70 D HN 1.129 nan 8.370 nan 0.000 0.524 71 G N -0.893 107.851 108.800 -0.093 0.000 2.356 71 G HA2 0.357 4.328 3.960 0.017 0.000 0.294 71 G HA3 0.357 4.328 3.960 0.017 0.000 0.294 71 G C -1.806 173.187 174.900 0.156 0.000 1.423 71 G CA -0.645 44.541 45.100 0.144 0.000 0.806 71 G HN -0.084 nan 8.290 nan 0.000 0.527 72 V N 0.733 120.693 119.914 0.078 0.000 2.495 72 V HA 0.623 4.753 4.120 0.017 0.000 0.298 72 V C -0.105 175.788 176.094 -0.335 0.000 1.031 72 V CA -0.566 61.624 62.300 -0.184 0.000 0.871 72 V CB 1.417 33.077 31.823 -0.273 0.000 0.988 72 V HN 0.612 nan 8.190 nan 0.000 0.432 73 I N 4.734 125.038 120.570 -0.442 0.000 2.406 73 I HA 0.506 4.686 4.170 0.017 0.000 0.290 73 I C -1.126 174.698 176.117 -0.488 0.000 0.999 73 I CA -0.298 60.786 61.300 -0.360 0.000 1.124 73 I CB 1.744 39.586 38.000 -0.262 0.000 1.289 73 I HN 0.424 nan 8.210 nan 0.000 0.441 74 F N 4.342 124.229 119.950 -0.104 0.000 2.436 74 F HA 0.590 5.126 4.527 0.015 0.000 0.340 74 F C 0.582 176.424 175.800 0.070 0.000 1.113 74 F CA -0.777 57.188 58.000 -0.059 0.000 1.022 74 F CB 1.568 40.502 39.000 -0.110 0.000 1.128 74 F HN 0.403 nan 8.300 nan 0.000 0.466 75 A N 6.229 129.142 122.820 0.155 0.000 2.316 75 A HA 0.679 5.010 4.320 0.017 0.000 0.311 75 A C -0.141 177.558 177.584 0.191 0.000 1.339 75 A CA -0.558 51.512 52.037 0.055 0.000 0.960 75 A CB -0.129 18.640 19.000 -0.385 0.000 1.152 75 A HN 0.706 nan 8.150 nan 0.000 0.547 76 M N 3.373 123.152 119.600 0.299 0.000 2.706 76 M HA 0.458 4.948 4.480 0.017 0.000 0.304 76 M C -2.515 173.938 176.300 0.255 0.000 1.217 76 M CA -2.350 53.081 55.300 0.218 0.000 0.922 76 M CB 1.103 33.800 32.600 0.161 0.000 1.637 76 M HN 0.326 nan 8.290 nan 0.000 0.492 77 P HA 0.111 nan 4.420 nan 0.000 0.271 77 P C 0.060 177.405 177.300 0.075 0.000 1.218 77 P CA -0.021 63.146 63.100 0.110 0.000 0.780 77 P CB 0.155 31.884 31.700 0.049 0.000 0.901 78 G N 1.105 109.906 108.800 0.002 0.000 2.647 78 G HA2 0.310 4.280 3.960 0.017 0.000 0.234 78 G HA3 0.310 4.280 3.960 0.017 0.000 0.234 78 G C -0.669 174.198 174.900 -0.056 0.000 1.252 78 G CA -0.193 44.890 45.100 -0.027 0.000 0.846 78 G HN 0.398 nan 8.290 nan 0.000 0.589 79 V N 2.274 122.129 119.914 -0.099 0.000 2.577 79 V HA 0.268 4.398 4.120 0.017 0.000 0.303 79 V C -0.315 175.671 176.094 -0.181 0.000 1.042 79 V CA -1.015 61.152 62.300 -0.221 0.000 0.872 79 V CB 1.607 33.090 31.823 -0.567 0.000 0.998 79 V HN 0.902 nan 8.190 nan 0.000 0.423 80 N N 3.888 122.509 118.700 -0.132 0.000 2.686 80 N HA -0.209 4.541 4.740 0.017 0.000 0.261 80 N C 1.026 176.509 175.510 -0.045 0.000 1.001 80 N CA 1.526 54.529 53.050 -0.079 0.000 0.764 80 N CB -0.903 37.536 38.487 -0.079 0.000 0.898 80 N HN 1.637 nan 8.380 nan 0.000 0.544 81 G N -2.059 106.716 108.800 -0.042 0.000 2.131 81 G HA2 -0.273 3.697 3.960 0.017 0.000 0.223 81 G HA3 -0.273 3.697 3.960 0.017 0.000 0.223 81 G C 0.193 175.086 174.900 -0.012 0.000 0.990 81 G CA 0.638 45.724 45.100 -0.024 0.000 0.671 81 G HN 1.108 nan 8.290 nan 0.000 0.521 82 T N -2.859 111.686 114.554 -0.015 0.000 2.945 82 T HA 0.631 4.991 4.350 0.017 0.000 0.286 82 T C 0.835 175.507 174.700 -0.047 0.000 1.025 82 T CA 0.100 62.207 62.100 0.012 0.000 1.039 82 T CB 2.070 70.980 68.868 0.070 0.000 1.068 82 T HN -0.129 nan 8.240 nan 0.000 0.497 83 D N 0.250 120.621 120.400 -0.048 0.000 2.117 83 D HA 0.044 4.694 4.640 0.017 0.000 0.197 83 D C -0.031 175.902 176.300 -0.611 0.000 0.987 83 D CA 1.855 55.683 54.000 -0.287 0.000 0.829 83 D CB -0.042 40.712 40.800 -0.077 0.000 0.961 83 D HN 0.641 nan 8.370 nan 0.000 0.460 84 Y N -1.415 118.947 120.300 0.103 0.000 2.744 84 Y HA 0.561 5.121 4.550 0.017 0.000 0.330 84 Y C -0.573 175.385 175.900 0.097 0.000 1.263 84 Y CA -1.404 56.769 58.100 0.122 0.000 1.065 84 Y CB 1.481 40.084 38.460 0.237 0.000 1.306 84 Y HN -0.201 nan 8.280 nan 0.000 0.459 85 A N 1.546 124.561 122.820 0.324 0.000 2.435 85 A HA 0.850 5.180 4.320 0.017 0.000 0.304 85 A C -1.458 176.235 177.584 0.183 0.000 1.064 85 A CA -0.764 51.399 52.037 0.211 0.000 0.727 85 A CB 1.883 21.009 19.000 0.210 0.000 1.284 85 A HN 0.740 nan 8.150 nan 0.000 0.415 86 M N 1.879 121.493 119.600 0.022 0.000 2.395 86 M HA 0.616 5.106 4.480 0.017 0.000 0.307 86 M C -1.274 175.042 176.300 0.028 0.000 1.091 86 M CA -0.339 54.978 55.300 0.028 0.000 0.919 86 M CB 1.671 34.070 32.600 -0.336 0.000 1.662 86 M HN 0.821 nan 8.290 nan 0.000 0.440 87 R N 4.074 124.632 120.500 0.096 0.000 2.744 87 R HA 0.763 5.113 4.340 0.017 0.000 0.279 87 R C -1.410 174.936 176.300 0.076 0.000 0.977 87 R CA -0.781 55.341 56.100 0.037 0.000 0.906 87 R CB 3.055 33.321 30.300 -0.057 0.000 1.197 87 R HN 0.865 nan 8.270 nan 0.000 0.463 88 I N 1.372 121.959 120.570 0.027 0.000 2.802 88 I HA 0.507 4.687 4.170 0.017 0.000 0.298 88 I C -1.623 174.625 176.117 0.220 0.000 1.176 88 I CA -0.777 60.549 61.300 0.043 0.000 1.025 88 I CB 2.124 40.131 38.000 0.011 0.000 1.243 88 I HN 0.573 nan 8.210 nan 0.000 0.424 89 F N 5.034 125.100 119.950 0.193 0.000 2.467 89 F HA 0.449 4.985 4.527 0.016 0.000 0.336 89 F C 0.480 176.336 175.800 0.093 0.000 1.123 89 F CA -1.146 56.941 58.000 0.145 0.000 0.964 89 F CB 1.678 40.794 39.000 0.194 0.000 1.136 89 F HN 0.495 nan 8.300 nan 0.000 0.447 90 N N 0.615 119.462 118.700 0.245 0.000 2.326 90 N HA -0.029 4.721 4.740 0.017 0.000 0.239 90 N C 1.057 176.622 175.510 0.091 0.000 1.301 90 N CA 0.268 53.394 53.050 0.127 0.000 0.909 90 N CB 0.988 39.507 38.487 0.054 0.000 1.156 90 N HN 0.621 nan 8.380 nan 0.000 0.462 91 S N -0.772 114.945 115.700 0.028 0.000 2.507 91 S HA -0.135 4.345 4.470 0.017 0.000 0.235 91 S C 0.828 175.428 174.600 0.001 0.000 0.988 91 S CA 0.825 59.026 58.200 0.003 0.000 0.944 91 S CB -0.141 63.033 63.200 -0.043 0.000 0.762 91 S HN 0.709 nan 8.310 nan 0.000 0.526 92 D N -0.033 120.367 120.400 0.000 0.000 2.349 92 D HA 0.234 4.885 4.640 0.017 0.000 0.214 92 D C 1.422 177.713 176.300 -0.015 0.000 1.063 92 D CA 0.646 54.644 54.000 -0.003 0.000 0.847 92 D CB -0.247 40.554 40.800 0.002 0.000 0.933 92 D HN 0.514 nan 8.370 nan 0.000 0.513 93 G N 0.706 109.498 108.800 -0.013 0.000 2.258 93 G HA2 -0.301 3.669 3.960 0.017 0.000 0.233 93 G HA3 -0.301 3.669 3.960 0.017 0.000 0.233 93 G C 0.500 175.316 174.900 -0.140 0.000 1.006 93 G CA 0.376 45.424 45.100 -0.087 0.000 0.620 93 G HN 0.794 nan 8.290 nan 0.000 0.511 94 S N 0.000 115.669 115.700 -0.052 0.000 2.589 94 S HA 0.481 4.961 4.470 0.017 0.000 0.265 94 S C 0.049 174.674 174.600 0.041 0.000 1.342 94 S CA 0.563 58.743 58.200 -0.034 0.000 1.005 94 S CB 1.886 65.083 63.200 -0.005 0.000 0.909 94 S HN 0.860 nan 8.310 nan 0.000 0.555 95 E N 1.901 122.144 120.200 0.071 0.000 2.141 95 E HA 0.426 4.787 4.350 0.017 0.000 0.259 95 E C -2.447 174.221 176.600 0.114 0.000 0.883 95 E CA -2.223 54.300 56.400 0.205 0.000 0.744 95 E CB 0.995 30.869 29.700 0.291 0.000 1.150 95 E HN 0.581 nan 8.360 nan 0.000 0.420 96 P HA 0.109 nan 4.420 nan 0.000 0.278 96 P C -0.142 177.171 177.300 0.022 0.000 1.266 96 P CA -0.236 62.883 63.100 0.032 0.000 0.807 96 P CB 0.983 32.694 31.700 0.019 0.000 1.094 97 E N -0.198 119.994 120.200 -0.013 0.000 2.472 97 E HA 0.175 4.535 4.350 0.017 0.000 0.196 97 E C 0.633 177.197 176.600 -0.059 0.000 1.033 97 E CA 0.383 56.764 56.400 -0.033 0.000 0.886 97 E CB 0.106 29.781 29.700 -0.042 0.000 0.944 97 E HN 0.309 nan 8.360 nan 0.000 0.492 98 M N 0.046 119.615 119.600 -0.051 0.000 2.790 98 M HA 0.276 4.766 4.480 0.017 0.000 0.272 98 M C -2.082 174.180 176.300 -0.063 0.000 1.168 98 M CA -0.802 54.452 55.300 -0.077 0.000 0.829 98 M CB 2.260 34.812 32.600 -0.080 0.000 1.675 98 M HN 0.068 nan 8.290 nan 0.000 0.505 99 C N 0.842 120.081 119.300 -0.101 0.000 2.833 99 C HA 0.634 5.104 4.460 0.017 0.000 0.383 99 C C 1.237 176.151 174.990 -0.127 0.000 1.058 99 C CA 0.224 59.180 59.018 -0.103 0.000 1.259 99 C CB 0.414 28.041 27.740 -0.189 0.000 1.726 99 C HN 1.085 nan 8.230 nan 0.000 0.484 100 G N 3.673 112.433 108.800 -0.066 0.000 2.414 100 G HA2 -0.135 3.835 3.960 0.017 0.000 0.215 100 G HA3 -0.135 3.835 3.960 0.017 0.000 0.215 100 G C 1.324 176.195 174.900 -0.047 0.000 1.188 100 G CA 0.967 46.032 45.100 -0.058 0.000 0.783 100 G HN 0.773 nan 8.290 nan 0.000 0.537 101 N N 1.226 119.930 118.700 0.006 0.000 2.188 101 N HA -0.086 4.665 4.740 0.017 0.000 0.184 101 N C 2.335 177.802 175.510 -0.072 0.000 1.018 101 N CA 1.265 54.354 53.050 0.066 0.000 0.858 101 N CB -0.617 38.019 38.487 0.249 0.000 0.989 101 N HN 0.329 nan 8.380 nan 0.000 0.426 102 G N 0.635 109.209 108.800 -0.376 0.000 2.408 102 G HA2 -0.162 3.808 3.960 0.017 0.000 0.217 102 G HA3 -0.162 3.808 3.960 0.017 0.000 0.217 102 G C 1.602 176.303 174.900 -0.332 0.000 1.150 102 G CA 0.403 45.057 45.100 -0.744 0.000 0.776 102 G HN 0.250 nan 8.290 nan 0.000 0.542 103 V N 0.447 120.228 119.914 -0.222 0.000 2.667 103 V HA -0.016 4.114 4.120 0.017 0.000 0.252 103 V C 2.828 178.893 176.094 -0.049 0.000 1.065 103 V CA 1.505 63.713 62.300 -0.153 0.000 1.083 103 V CB -0.349 31.361 31.823 -0.188 0.000 0.692 103 V HN 0.345 nan 8.190 nan 0.000 0.468 104 R N -1.211 119.260 120.500 -0.048 0.000 2.090 104 R HA -0.116 4.234 4.340 0.017 0.000 0.228 104 R C 2.271 178.551 176.300 -0.033 0.000 1.110 104 R CA 1.661 57.761 56.100 -0.000 0.000 0.973 104 R CB -0.676 29.635 30.300 0.018 0.000 0.869 104 R HN 0.516 nan 8.270 nan 0.000 0.440 105 C N 0.046 119.284 119.300 -0.104 0.000 2.457 105 C HA -0.051 4.419 4.460 0.017 0.000 0.278 105 C C 2.344 177.087 174.990 -0.411 0.000 1.309 105 C CA -0.010 58.842 59.018 -0.278 0.000 1.735 105 C CB -1.011 26.590 27.740 -0.231 0.000 1.992 105 C HN 0.409 nan 8.230 nan 0.000 0.493 106 F N 2.520 122.245 119.950 -0.375 0.000 2.126 106 F HA -0.109 4.428 4.527 0.018 0.000 0.299 106 F C 2.352 177.973 175.800 -0.297 0.000 1.096 106 F CA 1.479 59.291 58.000 -0.313 0.000 1.255 106 F CB -0.545 38.298 39.000 -0.261 0.000 0.997 106 F HN 0.166 nan 8.300 nan 0.000 0.479 107 A N 0.734 123.616 122.820 0.104 0.000 1.877 107 A HA -0.196 4.134 4.320 0.017 0.000 0.216 107 A C 2.356 179.943 177.584 0.006 0.000 1.186 107 A CA 1.792 53.881 52.037 0.087 0.000 0.620 107 A CB -0.693 18.453 19.000 0.243 0.000 0.822 107 A HN 0.455 nan 8.150 nan 0.000 0.443 108 R N -1.912 118.568 120.500 -0.033 0.000 2.115 108 R HA -0.037 4.313 4.340 0.017 0.000 0.230 108 R C 2.075 178.349 176.300 -0.043 0.000 1.111 108 R CA 1.294 57.398 56.100 0.007 0.000 0.976 108 R CB -0.527 29.815 30.300 0.071 0.000 0.870 108 R HN 0.661 nan 8.270 nan 0.000 0.445 109 F N 1.566 121.220 119.950 -0.494 0.000 2.102 109 F HA -0.233 4.304 4.527 0.016 0.000 0.298 109 F C 2.086 177.642 175.800 -0.406 0.000 1.105 109 F CA 1.015 58.723 58.000 -0.487 0.000 1.239 109 F CB 0.115 38.667 39.000 -0.746 0.000 0.991 109 F HN -0.146 nan 8.300 nan 0.000 0.474 110 I N 0.999 121.220 120.570 -0.582 0.000 2.179 110 I HA -0.255 3.925 4.170 0.017 0.000 0.242 110 I C 2.858 178.740 176.117 -0.392 0.000 1.088 110 I CA 1.470 62.324 61.300 -0.744 0.000 1.357 110 I CB -2.161 35.165 38.000 -1.123 0.000 1.051 110 I HN 0.216 nan 8.210 nan 0.000 0.409 111 A N 0.078 122.801 122.820 -0.161 0.000 1.978 111 A HA -0.215 4.115 4.320 0.017 0.000 0.220 111 A C 2.309 179.863 177.584 -0.050 0.000 1.170 111 A CA 1.595 53.642 52.037 0.017 0.000 0.636 111 A CB -0.472 18.614 19.000 0.144 0.000 0.810 111 A HN 0.386 nan 8.150 nan 0.000 0.448 112 E N -0.244 119.911 120.200 -0.076 0.000 2.112 112 E HA -0.026 4.334 4.350 0.017 0.000 0.190 112 E C 2.011 178.523 176.600 -0.145 0.000 0.979 112 E CA 0.645 57.013 56.400 -0.053 0.000 0.814 112 E CB -0.167 29.563 29.700 0.050 0.000 0.762 112 E HN 0.676 nan 8.360 nan 0.000 0.460 113 L N 0.764 121.810 121.223 -0.295 0.000 2.156 113 L HA -0.091 4.260 4.340 0.017 0.000 0.208 113 L C 1.852 178.592 176.870 -0.216 0.000 1.095 113 L CA 0.854 55.491 54.840 -0.338 0.000 0.770 113 L CB -0.037 41.672 42.059 -0.583 0.000 0.914 113 L HN -0.083 nan 8.230 nan 0.000 0.439 114 E N -0.175 119.918 120.200 -0.179 0.000 2.463 114 E HA -0.031 4.329 4.350 0.017 0.000 0.193 114 E C 0.021 176.578 176.600 -0.072 0.000 1.041 114 E CA -0.112 56.229 56.400 -0.099 0.000 0.879 114 E CB -0.167 29.500 29.700 -0.054 0.000 0.997 114 E HN 0.398 nan 8.360 nan 0.000 0.478 115 N N 0.854 119.511 118.700 -0.072 0.000 2.727 115 N HA -0.196 4.554 4.740 0.017 0.000 0.249 115 N C -0.931 174.566 175.510 -0.022 0.000 1.048 115 N CA -0.153 52.876 53.050 -0.036 0.000 0.714 115 N CB -0.919 37.550 38.487 -0.029 0.000 0.959 115 N HN 0.111 nan 8.380 nan 0.000 0.544 116 L N 1.197 122.391 121.223 -0.049 0.000 2.292 116 L HA 0.339 4.690 4.340 0.017 0.000 0.284 116 L C 0.398 177.313 176.870 0.075 0.000 1.065 116 L CA -0.454 54.333 54.840 -0.089 0.000 0.806 116 L CB 1.359 43.141 42.059 -0.462 0.000 1.175 116 L HN 0.182 nan 8.230 nan 0.000 0.431 117 Q N 2.103 122.016 119.800 0.188 0.000 2.297 117 Q HA 0.652 5.002 4.340 0.017 0.000 0.268 117 Q C 0.423 176.547 176.000 0.208 0.000 1.045 117 Q CA -0.198 55.704 55.803 0.165 0.000 0.861 117 Q CB 2.070 30.867 28.738 0.099 0.000 1.344 117 Q HN 0.798 nan 8.270 nan 0.000 0.452 118 G N 1.557 110.430 108.800 0.122 0.000 2.645 118 G HA2 -0.317 3.653 3.960 0.017 0.000 0.246 118 G HA3 -0.317 3.653 3.960 0.017 0.000 0.246 118 G C -0.375 174.551 174.900 0.042 0.000 1.322 118 G CA 0.116 45.249 45.100 0.054 0.000 0.898 118 G HN 0.701 nan 8.290 nan 0.000 0.573 119 K N 0.458 120.815 120.400 -0.072 0.000 2.436 119 K HA 0.381 4.711 4.320 0.017 0.000 0.275 119 K C -0.361 176.065 176.600 -0.290 0.000 0.999 119 K CA 0.136 56.356 56.287 -0.111 0.000 0.980 119 K CB 0.079 32.506 32.500 -0.122 0.000 0.919 119 K HN 0.698 nan 8.250 nan 0.000 0.484 120 H N 0.477 119.469 119.070 -0.130 0.000 3.112 120 H HA 0.153 4.719 4.556 0.017 0.000 0.347 120 H C -1.400 173.654 175.328 -0.457 0.000 1.188 120 H CA -0.656 55.212 56.048 -0.299 0.000 1.240 120 H CB 1.874 31.445 29.762 -0.319 0.000 1.920 120 H HN 0.799 nan 8.280 nan 0.000 0.535 121 S N 2.315 117.754 115.700 -0.434 0.000 2.548 121 S HA 0.852 5.332 4.470 0.017 0.000 0.286 121 S C -1.225 173.052 174.600 -0.538 0.000 1.098 121 S CA -0.680 57.292 58.200 -0.380 0.000 0.930 121 S CB 1.791 64.921 63.200 -0.118 0.000 1.070 121 S HN 0.291 nan 8.310 nan 0.000 0.480 122 F N 0.268 120.298 119.950 0.134 0.000 2.603 122 F HA 0.667 5.205 4.527 0.018 0.000 0.317 122 F C 0.396 176.260 175.800 0.107 0.000 1.066 122 F CA -0.828 57.266 58.000 0.156 0.000 0.941 122 F CB 2.120 41.277 39.000 0.262 0.000 1.291 122 F HN 0.721 nan 8.300 nan 0.000 0.472 123 T N 0.126 114.856 114.554 0.293 0.000 2.795 123 T HA 0.822 5.182 4.350 0.017 0.000 0.282 123 T C -0.689 174.105 174.700 0.157 0.000 0.980 123 T CA -0.475 61.723 62.100 0.164 0.000 1.012 123 T CB 0.771 69.702 68.868 0.105 0.000 0.936 123 T HN 0.489 nan 8.240 nan 0.000 0.457 124 I N 2.493 123.105 120.570 0.069 0.000 2.498 124 I HA 0.302 4.482 4.170 0.017 0.000 0.290 124 I C -0.418 175.697 176.117 -0.004 0.000 1.032 124 I CA -1.148 60.147 61.300 -0.008 0.000 1.073 124 I CB 2.033 39.889 38.000 -0.240 0.000 1.251 124 I HN 0.778 nan 8.210 nan 0.000 0.426 125 H N 4.818 123.860 119.070 -0.046 0.000 2.562 125 H HA 0.522 5.088 4.556 0.017 0.000 0.314 125 H C -0.307 174.983 175.328 -0.063 0.000 1.079 125 H CA -0.063 55.962 56.048 -0.037 0.000 1.349 125 H CB 0.938 30.694 29.762 -0.011 0.000 1.432 125 H HN 0.729 nan 8.280 nan 0.000 0.479 126 T N 0.421 114.642 114.554 -0.555 0.000 2.831 126 T HA 0.372 4.732 4.350 0.017 0.000 0.287 126 T C 1.355 175.795 174.700 -0.432 0.000 1.070 126 T CA -0.520 61.351 62.100 -0.383 0.000 1.010 126 T CB 1.076 69.798 68.868 -0.244 0.000 1.264 126 T HN 0.523 nan 8.240 nan 0.000 0.532 127 G N -0.663 108.005 108.800 -0.221 0.000 2.679 127 G HA2 0.315 4.285 3.960 0.017 0.000 0.212 127 G HA3 0.315 4.285 3.960 0.017 0.000 0.212 127 G C 1.119 175.941 174.900 -0.130 0.000 1.137 127 G CA 0.438 45.451 45.100 -0.144 0.000 0.787 127 G HN 1.146 nan 8.290 nan 0.000 0.534 128 A N -0.887 121.843 122.820 -0.150 0.000 2.390 128 A HA 0.625 4.956 4.320 0.017 0.000 0.232 128 A C 1.349 178.856 177.584 -0.127 0.000 1.233 128 A CA 1.113 53.081 52.037 -0.115 0.000 0.907 128 A CB -0.027 18.912 19.000 -0.103 0.000 0.967 128 A HN 1.577 nan 8.150 nan 0.000 0.512 129 G N -0.751 107.938 108.800 -0.185 0.000 2.418 129 G HA2 0.102 4.072 3.960 0.017 0.000 0.206 129 G HA3 0.102 4.072 3.960 0.017 0.000 0.206 129 G C -0.587 174.226 174.900 -0.144 0.000 1.202 129 G CA -0.299 44.712 45.100 -0.148 0.000 1.061 129 G HN 1.128 nan 8.290 nan 0.000 0.563 130 L N 1.232 122.423 121.223 -0.054 0.000 2.313 130 L HA 0.711 5.061 4.340 0.017 0.000 0.282 130 L C -0.023 176.827 176.870 -0.033 0.000 1.092 130 L CA -0.518 54.312 54.840 -0.017 0.000 0.831 130 L CB 0.454 42.536 42.059 0.037 0.000 1.159 130 L HN 0.533 nan 8.230 nan 0.000 0.442 131 I N 6.338 126.880 120.570 -0.047 0.000 2.509 131 I HA 0.364 4.544 4.170 0.017 0.000 0.293 131 I C -0.683 175.428 176.117 -0.010 0.000 1.020 131 I CA -0.606 60.661 61.300 -0.055 0.000 1.088 131 I CB 1.934 39.866 38.000 -0.114 0.000 1.267 131 I HN 0.255 nan 8.210 nan 0.000 0.430 132 V N 7.368 127.293 119.914 0.018 0.000 2.340 132 V HA 0.312 4.442 4.120 0.017 0.000 0.277 132 V C -2.313 173.834 176.094 0.089 0.000 1.017 132 V CA -1.301 61.041 62.300 0.069 0.000 0.820 132 V CB 1.490 33.358 31.823 0.075 0.000 1.028 132 V HN 0.567 nan 8.190 nan 0.000 0.436 133 P HA 0.394 nan 4.420 nan 0.000 0.282 133 P C -0.797 176.603 177.300 0.166 0.000 1.249 133 P CA -0.287 62.901 63.100 0.146 0.000 0.806 133 P CB 1.932 33.734 31.700 0.169 0.000 0.984 134 E N 2.978 123.252 120.200 0.123 0.000 2.265 134 E HA 0.332 4.692 4.350 0.017 0.000 0.262 134 E C -0.730 175.918 176.600 0.080 0.000 0.889 134 E CA -0.725 55.717 56.400 0.070 0.000 0.789 134 E CB 1.063 30.788 29.700 0.041 0.000 1.221 134 E HN 0.330 nan 8.360 nan 0.000 0.414 135 I N 4.319 124.941 120.570 0.088 0.000 2.533 135 I HA 0.007 4.187 4.170 0.017 0.000 0.284 135 I C 0.783 176.931 176.117 0.051 0.000 1.109 135 I CA -0.205 61.153 61.300 0.097 0.000 1.412 135 I CB 0.574 38.659 38.000 0.142 0.000 1.396 135 I HN 0.474 nan 8.210 nan 0.000 0.543 136 Q N 4.487 124.315 119.800 0.048 0.000 2.222 136 Q HA 0.139 4.490 4.340 0.017 0.000 0.211 136 Q C 0.405 176.418 176.000 0.022 0.000 1.013 136 Q CA -0.323 55.496 55.803 0.026 0.000 0.993 136 Q CB 0.574 29.329 28.738 0.028 0.000 1.151 136 Q HN 0.526 nan 8.270 nan 0.000 0.544 137 D N 0.128 120.533 120.400 0.009 0.000 2.269 137 D HA -0.146 4.504 4.640 0.017 0.000 0.208 137 D C 0.742 177.052 176.300 0.017 0.000 0.963 137 D CA 1.280 55.284 54.000 0.007 0.000 0.864 137 D CB -0.019 40.778 40.800 -0.004 0.000 0.936 137 D HN 0.588 nan 8.370 nan 0.000 0.505 138 D N -1.325 119.087 120.400 0.021 0.000 2.340 138 D HA 0.159 4.809 4.640 0.017 0.000 0.220 138 D C 1.648 177.969 176.300 0.035 0.000 1.039 138 D CA 0.534 54.549 54.000 0.025 0.000 0.866 138 D CB 0.144 40.958 40.800 0.023 0.000 0.913 138 D HN 0.169 nan 8.370 nan 0.000 0.523 139 G N -0.599 108.226 108.800 0.042 0.000 2.234 139 G HA2 -0.312 3.658 3.960 0.017 0.000 0.235 139 G HA3 -0.312 3.658 3.960 0.017 0.000 0.235 139 G C 0.297 175.233 174.900 0.061 0.000 0.997 139 G CA 0.056 45.189 45.100 0.055 0.000 0.623 139 G HN 0.447 nan 8.290 nan 0.000 0.514 140 Q N -0.235 119.597 119.800 0.054 0.000 2.471 140 Q HA 0.529 4.879 4.340 0.017 0.000 0.223 140 Q C -0.081 175.959 176.000 0.066 0.000 1.045 140 Q CA 0.046 55.883 55.803 0.057 0.000 0.956 140 Q CB 1.620 30.388 28.738 0.051 0.000 1.249 140 Q HN 0.258 nan 8.270 nan 0.000 0.549 141 V N 1.750 121.707 119.914 0.071 0.000 2.409 141 V HA 0.298 4.429 4.120 0.017 0.000 0.291 141 V C -0.426 175.716 176.094 0.081 0.000 1.020 141 V CA -0.683 61.666 62.300 0.083 0.000 0.848 141 V CB 1.397 33.273 31.823 0.087 0.000 0.990 141 V HN 0.573 nan 8.190 nan 0.000 0.430 142 K N 4.160 124.613 120.400 0.089 0.000 2.240 142 K HA 0.721 5.051 4.320 0.017 0.000 0.271 142 K C -1.330 175.347 176.600 0.128 0.000 1.018 142 K CA -0.403 55.950 56.287 0.109 0.000 0.874 142 K CB 1.646 34.209 32.500 0.105 0.000 1.098 142 K HN 0.515 nan 8.250 nan 0.000 0.458 143 V N 3.324 123.311 119.914 0.122 0.000 2.555 143 V HA 0.147 4.277 4.120 0.017 0.000 0.302 143 V C -0.415 175.710 176.094 0.051 0.000 1.038 143 V CA -0.963 61.387 62.300 0.084 0.000 0.887 143 V CB 1.644 33.483 31.823 0.026 0.000 0.991 143 V HN 0.817 nan 8.190 nan 0.000 0.434 144 D N 4.880 125.284 120.400 0.008 0.000 2.393 144 D HA 0.159 4.809 4.640 0.017 0.000 0.232 144 D C 0.656 176.855 176.300 -0.167 0.000 1.192 144 D CA -0.318 53.555 54.000 -0.211 0.000 0.882 144 D CB 1.194 41.970 40.800 -0.040 0.000 1.038 144 D HN 0.331 nan 8.370 nan 0.000 0.499 145 M N 2.453 121.913 119.600 -0.234 0.000 2.628 145 M HA 0.179 4.669 4.480 0.017 0.000 0.232 145 M C 1.228 177.418 176.300 -0.183 0.000 1.128 145 M CA 0.130 55.329 55.300 -0.169 0.000 1.040 145 M CB -0.955 31.550 32.600 -0.158 0.000 1.608 145 M HN 0.616 nan 8.290 nan 0.000 0.507 146 G N 1.033 109.719 108.800 -0.189 0.000 2.632 146 G HA2 -0.208 3.762 3.960 0.017 0.000 0.224 146 G HA3 -0.208 3.762 3.960 0.017 0.000 0.224 146 G C -0.158 174.465 174.900 -0.462 0.000 1.341 146 G CA -0.191 44.724 45.100 -0.309 0.000 0.880 146 G HN 0.495 nan 8.290 nan 0.000 0.566 147 T N -0.113 114.175 114.554 -0.444 0.000 2.895 147 T HA 0.760 5.120 4.350 0.017 0.000 0.283 147 T C -2.141 172.451 174.700 -0.181 0.000 1.014 147 T CA -0.754 61.178 62.100 -0.281 0.000 1.037 147 T CB 2.373 71.106 68.868 -0.225 0.000 1.006 147 T HN 0.755 nan 8.240 nan 0.000 0.468 148 P HA 0.406 nan 4.420 nan 0.000 0.275 148 P C -0.734 176.509 177.300 -0.095 0.000 1.228 148 P CA -0.596 62.390 63.100 -0.190 0.000 0.786 148 P CB 0.846 32.327 31.700 -0.365 0.000 0.927 149 I N 3.253 123.777 120.570 -0.077 0.000 2.312 149 I HA 0.165 4.345 4.170 0.017 0.000 0.290 149 I C 1.400 177.505 176.117 -0.020 0.000 1.008 149 I CA -0.434 60.846 61.300 -0.033 0.000 1.226 149 I CB 1.108 39.093 38.000 -0.025 0.000 1.371 149 I HN 0.234 nan 8.210 nan 0.000 0.468 150 L N 5.035 126.261 121.223 0.005 0.000 2.609 150 L HA 0.219 4.569 4.340 0.017 0.000 0.230 150 L C 1.121 178.010 176.870 0.032 0.000 1.087 150 L CA -0.063 54.789 54.840 0.019 0.000 0.874 150 L CB -0.059 42.025 42.059 0.043 0.000 1.114 150 L HN 0.495 nan 8.230 nan 0.000 0.488 151 K N 1.698 122.116 120.400 0.029 0.000 2.436 151 K HA 0.091 4.421 4.320 0.017 0.000 0.282 151 K C 1.240 177.860 176.600 0.033 0.000 1.044 151 K CA 0.376 56.681 56.287 0.031 0.000 1.028 151 K CB 1.279 33.794 32.500 0.026 0.000 0.919 151 K HN 0.121 nan 8.250 nan 0.000 0.474 152 A N 4.613 127.456 122.820 0.037 0.000 1.870 152 A HA -0.332 3.998 4.320 0.017 0.000 0.219 152 A C 1.935 179.543 177.584 0.040 0.000 1.224 152 A CA 2.203 54.264 52.037 0.042 0.000 0.650 152 A CB -0.863 18.157 19.000 0.032 0.000 0.836 152 A HN 0.994 nan 8.150 nan 0.000 0.454 153 Q N -1.663 118.154 119.800 0.029 0.000 2.364 153 Q HA -0.146 4.204 4.340 0.017 0.000 0.209 153 Q C 0.431 176.448 176.000 0.028 0.000 0.977 153 Q CA 1.565 57.383 55.803 0.026 0.000 0.885 153 Q CB -0.222 28.526 28.738 0.018 0.000 0.941 153 Q HN 0.578 nan 8.270 nan 0.000 0.464 154 D N 0.171 120.588 120.400 0.028 0.000 2.360 154 D HA 0.046 4.696 4.640 0.017 0.000 0.210 154 D C 1.738 178.053 176.300 0.025 0.000 1.047 154 D CA 0.135 54.149 54.000 0.023 0.000 0.854 154 D CB 0.554 41.364 40.800 0.016 0.000 0.936 154 D HN 0.110 nan 8.370 nan 0.000 0.514 155 V N 1.914 121.851 119.914 0.040 0.000 2.255 155 V HA -0.086 4.045 4.120 0.017 0.000 0.247 155 V C -1.600 174.517 176.094 0.038 0.000 1.051 155 V CA 1.497 63.824 62.300 0.044 0.000 1.018 155 V CB -1.123 30.749 31.823 0.081 0.000 0.641 155 V HN 0.225 nan 8.190 nan 0.000 0.445 156 P HA 0.407 nan 4.420 nan 0.000 0.292 156 P C -0.846 176.550 177.300 0.161 0.000 1.300 156 P CA 0.114 63.265 63.100 0.086 0.000 0.900 156 P CB 2.376 34.112 31.700 0.060 0.000 1.139 157 T N -0.102 114.520 114.554 0.113 0.000 2.894 157 T HA 0.315 4.675 4.350 0.017 0.000 0.309 157 T C 0.268 174.948 174.700 -0.034 0.000 1.208 157 T CA -0.623 61.512 62.100 0.059 0.000 1.016 157 T CB 1.171 70.106 68.868 0.111 0.000 1.192 157 T HN 0.261 nan 8.240 nan 0.000 0.491 158 K N 2.043 122.370 120.400 -0.121 0.000 2.374 158 K HA 0.344 4.674 4.320 0.017 0.000 0.196 158 K C 0.455 177.003 176.600 -0.086 0.000 1.023 158 K CA -0.082 56.155 56.287 -0.083 0.000 1.103 158 K CB 0.096 32.548 32.500 -0.080 0.000 0.848 158 K HN 0.458 nan 8.250 nan 0.000 0.528 159 L N 1.539 122.691 121.223 -0.117 0.000 2.439 159 L HA 0.041 4.392 4.340 0.017 0.000 0.269 159 L C 0.322 177.175 176.870 -0.029 0.000 1.179 159 L CA -0.076 54.716 54.840 -0.081 0.000 0.828 159 L CB 0.993 43.000 42.059 -0.087 0.000 1.106 159 L HN -0.007 nan 8.230 nan 0.000 0.467 160 S N 0.774 116.466 115.700 -0.015 0.000 2.584 160 S HA 0.340 4.820 4.470 0.017 0.000 0.273 160 S C 0.392 175.000 174.600 0.013 0.000 1.311 160 S CA -0.667 57.533 58.200 0.001 0.000 1.034 160 S CB 1.436 64.637 63.200 0.002 0.000 0.939 160 S HN 0.765 nan 8.310 nan 0.000 0.513 161 G N 0.870 109.682 108.800 0.019 0.000 2.441 161 G HA2 0.225 4.195 3.960 0.017 0.000 0.243 161 G HA3 0.225 4.195 3.960 0.017 0.000 0.243 161 G C 0.431 175.347 174.900 0.027 0.000 1.281 161 G CA -0.646 44.471 45.100 0.028 0.000 0.854 161 G HN 0.933 nan 8.290 nan 0.000 0.560 162 N N -0.292 118.428 118.700 0.033 0.000 2.159 162 N HA 0.139 4.889 4.740 0.017 0.000 0.217 162 N C 0.355 175.886 175.510 0.034 0.000 1.223 162 N CA -0.421 52.648 53.050 0.032 0.000 0.896 162 N CB 0.684 39.192 38.487 0.034 0.000 1.064 162 N HN 0.408 nan 8.380 nan 0.000 0.518 163 K N 0.872 121.295 120.400 0.038 0.000 3.050 163 K HA 0.328 4.658 4.320 0.017 0.000 0.185 163 K C 0.136 176.760 176.600 0.041 0.000 1.147 163 K CA 0.072 56.383 56.287 0.040 0.000 0.916 163 K CB 0.332 32.860 32.500 0.048 0.000 1.119 163 K HN 0.257 nan 8.250 nan 0.000 0.605 164 G N 2.181 111.002 108.800 0.034 0.000 2.554 164 G HA2 -0.300 3.670 3.960 0.017 0.000 0.253 164 G HA3 -0.300 3.670 3.960 0.017 0.000 0.253 164 G C 0.185 175.104 174.900 0.033 0.000 1.172 164 G CA 0.133 45.253 45.100 0.034 0.000 0.950 164 G HN 0.517 nan 8.290 nan 0.000 0.557 165 E N 1.198 121.420 120.200 0.036 0.000 2.476 165 E HA 0.522 4.883 4.350 0.017 0.000 0.196 165 E C 0.906 177.529 176.600 0.038 0.000 1.029 165 E CA 0.367 56.787 56.400 0.033 0.000 0.896 165 E CB 0.797 30.515 29.700 0.031 0.000 1.012 165 E HN 0.805 nan 8.360 nan 0.000 0.475 166 A N 1.059 123.906 122.820 0.045 0.000 2.303 166 A HA 0.461 4.791 4.320 0.017 0.000 0.317 166 A C -0.084 177.532 177.584 0.053 0.000 1.149 166 A CA -0.541 51.527 52.037 0.052 0.000 0.822 166 A CB 1.075 20.112 19.000 0.062 0.000 1.131 166 A HN 0.044 nan 8.150 nan 0.000 0.493 167 V N 2.805 122.756 119.914 0.060 0.000 2.334 167 V HA 0.360 4.490 4.120 0.017 0.000 0.267 167 V C -0.474 175.668 176.094 0.079 0.000 1.040 167 V CA -0.190 62.149 62.300 0.066 0.000 0.866 167 V CB 0.649 32.517 31.823 0.075 0.000 1.019 167 V HN 0.560 nan 8.190 nan 0.000 0.468 168 V N 3.824 123.784 119.914 0.077 0.000 2.483 168 V HA 0.432 4.562 4.120 0.017 0.000 0.297 168 V C 0.501 176.649 176.094 0.090 0.000 1.027 168 V CA -0.682 61.671 62.300 0.088 0.000 0.855 168 V CB 1.282 33.152 31.823 0.078 0.000 0.995 168 V HN 1.013 nan 8.190 nan 0.000 0.424 169 E N 2.119 122.390 120.200 0.119 0.000 2.269 169 E HA -0.248 4.112 4.350 0.017 0.000 0.223 169 E C 0.226 176.889 176.600 0.104 0.000 1.244 169 E CA 0.511 56.986 56.400 0.125 0.000 0.713 169 E CB -0.394 29.362 29.700 0.093 0.000 1.178 169 E HN 0.972 nan 8.360 nan 0.000 0.370 170 A N 1.419 124.302 122.820 0.105 0.000 2.282 170 A HA 0.460 4.790 4.320 0.017 0.000 0.319 170 A C 0.020 177.661 177.584 0.095 0.000 1.121 170 A CA -0.302 51.784 52.037 0.082 0.000 0.836 170 A CB 1.048 20.086 19.000 0.063 0.000 1.146 170 A HN 0.405 nan 8.150 nan 0.000 0.494 171 E N 1.029 121.273 120.200 0.074 0.000 2.316 171 E HA 0.385 4.745 4.350 0.017 0.000 0.275 171 E C -1.353 175.281 176.600 0.057 0.000 1.029 171 E CA -0.207 56.242 56.400 0.081 0.000 0.871 171 E CB 0.519 30.255 29.700 0.060 0.000 1.022 171 E HN 0.550 nan 8.360 nan 0.000 0.418 172 L N 5.945 127.216 121.223 0.080 0.000 2.404 172 L HA 0.337 4.688 4.340 0.017 0.000 0.272 172 L C -1.294 175.596 176.870 0.033 0.000 0.980 172 L CA -0.948 53.880 54.840 -0.020 0.000 0.836 172 L CB 1.845 43.857 42.059 -0.078 0.000 1.238 172 L HN 0.434 nan 8.230 nan 0.000 0.408 173 V N 5.824 125.762 119.914 0.039 0.000 2.389 173 V HA 0.218 4.349 4.120 0.017 0.000 0.264 173 V C 0.153 176.335 176.094 0.148 0.000 1.049 173 V CA -0.368 61.997 62.300 0.109 0.000 0.932 173 V CB 1.359 33.237 31.823 0.091 0.000 1.011 173 V HN 0.449 nan 8.190 nan 0.000 0.475 174 V N 4.433 124.414 119.914 0.111 0.000 2.328 174 V HA 0.353 4.483 4.120 0.017 0.000 0.278 174 V C 0.500 176.639 176.094 0.075 0.000 1.021 174 V CA -0.446 61.856 62.300 0.003 0.000 0.838 174 V CB 1.001 32.569 31.823 -0.426 0.000 0.999 174 V HN 0.989 nan 8.190 nan 0.000 0.447 175 D N 4.487 124.912 120.400 0.041 0.000 2.686 175 D HA -0.193 4.457 4.640 0.017 0.000 0.235 175 D C 1.339 177.676 176.300 0.061 0.000 1.160 175 D CA 1.959 55.980 54.000 0.036 0.000 0.645 175 D CB -1.057 39.768 40.800 0.041 0.000 1.039 175 D HN 1.390 nan 8.370 nan 0.000 0.423 176 G N -2.177 106.659 108.800 0.061 0.000 2.212 176 G HA2 -0.292 3.678 3.960 0.017 0.000 0.266 176 G HA3 -0.292 3.678 3.960 0.017 0.000 0.266 176 G C 0.403 175.350 174.900 0.079 0.000 0.978 176 G CA 0.399 45.534 45.100 0.058 0.000 0.632 176 G HN 0.885 nan 8.290 nan 0.000 0.537 177 V N 1.211 121.204 119.914 0.132 0.000 2.483 177 V HA 0.650 4.781 4.120 0.017 0.000 0.295 177 V C 0.524 176.738 176.094 0.201 0.000 1.035 177 V CA -0.316 62.068 62.300 0.140 0.000 0.896 177 V CB 1.865 33.801 31.823 0.188 0.000 0.986 177 V HN 0.273 nan 8.190 nan 0.000 0.447 178 S N 3.936 119.690 115.700 0.091 0.000 2.439 178 S HA 0.451 4.931 4.470 0.017 0.000 0.282 178 S C -0.901 173.755 174.600 0.094 0.000 1.170 178 S CA -0.374 57.894 58.200 0.114 0.000 1.054 178 S CB 0.184 63.415 63.200 0.051 0.000 0.956 178 S HN 0.596 nan 8.310 nan 0.000 0.490 179 W N 2.044 123.381 121.300 0.060 0.000 2.719 179 W HA 0.458 5.129 4.660 0.017 0.000 0.352 179 W C 0.272 176.854 176.519 0.105 0.000 1.085 179 W CA -0.856 56.562 57.345 0.122 0.000 1.187 179 W CB 0.914 30.505 29.460 0.218 0.000 1.417 179 W HN 0.482 nan 8.180 nan 0.000 0.557 180 N N 0.883 119.812 118.700 0.382 0.000 2.400 180 N HA 0.606 5.356 4.740 0.017 0.000 0.288 180 N C -1.206 174.486 175.510 0.304 0.000 1.024 180 N CA -0.548 52.662 53.050 0.266 0.000 0.894 180 N CB 1.770 40.376 38.487 0.198 0.000 1.173 180 N HN 0.240 nan 8.380 nan 0.000 0.487 181 V N -0.599 119.456 119.914 0.235 0.000 3.130 181 V HA 0.701 4.831 4.120 0.017 0.000 0.310 181 V C -0.485 175.709 176.094 0.167 0.000 1.158 181 V CA -0.531 61.891 62.300 0.204 0.000 1.029 181 V CB 1.972 33.925 31.823 0.217 0.000 1.057 181 V HN 0.447 nan 8.190 nan 0.000 0.436 182 T N 1.576 116.213 114.554 0.139 0.000 2.848 182 T HA 0.575 4.935 4.350 0.017 0.000 0.285 182 T C -0.712 174.038 174.700 0.084 0.000 0.995 182 T CA -0.197 61.976 62.100 0.122 0.000 0.970 182 T CB 1.118 70.077 68.868 0.150 0.000 0.976 182 T HN 1.020 nan 8.240 nan 0.000 0.441 183 C N 3.336 122.691 119.300 0.092 0.000 2.351 183 C HA 0.905 5.375 4.460 0.017 0.000 0.326 183 C C 0.139 175.155 174.990 0.044 0.000 1.272 183 C CA -0.809 58.260 59.018 0.085 0.000 1.650 183 C CB 0.217 28.055 27.740 0.163 0.000 2.257 183 C HN 0.803 nan 8.230 nan 0.000 0.505 184 V N 2.541 122.466 119.914 0.019 0.000 3.012 184 V HA 0.867 4.997 4.120 0.017 0.000 0.307 184 V C -0.690 175.417 176.094 0.022 0.000 1.166 184 V CA -0.015 62.276 62.300 -0.016 0.000 0.974 184 V CB 2.218 33.981 31.823 -0.099 0.000 1.040 184 V HN 0.894 nan 8.190 nan 0.000 0.428 185 S N 6.156 121.857 115.700 0.001 0.000 2.503 185 S HA 0.728 5.209 4.470 0.017 0.000 0.301 185 S C -0.117 174.479 174.600 -0.007 0.000 1.087 185 S CA -0.797 57.424 58.200 0.034 0.000 1.042 185 S CB 1.601 64.803 63.200 0.003 0.000 1.043 185 S HN 0.831 nan 8.310 nan 0.000 0.489 186 M N 4.032 123.657 119.600 0.042 0.000 2.785 186 M HA 0.299 4.789 4.480 0.017 0.000 0.374 186 M C 1.197 177.480 176.300 -0.028 0.000 1.221 186 M CA 0.462 55.738 55.300 -0.040 0.000 0.912 186 M CB -0.294 32.263 32.600 -0.071 0.000 1.355 186 M HN 1.090 nan 8.290 nan 0.000 0.513 187 G N 1.575 110.360 108.800 -0.026 0.000 2.604 187 G HA2 -0.237 3.733 3.960 0.017 0.000 0.205 187 G HA3 -0.237 3.733 3.960 0.017 0.000 0.205 187 G C 0.096 174.976 174.900 -0.034 0.000 1.186 187 G CA -0.002 45.075 45.100 -0.040 0.000 0.753 187 G HN 0.530 nan 8.290 nan 0.000 0.526 188 N N 2.656 121.340 118.700 -0.028 0.000 2.489 188 N HA 0.649 5.400 4.740 0.017 0.000 0.284 188 N C -2.943 172.461 175.510 -0.176 0.000 1.158 188 N CA -2.106 50.882 53.050 -0.102 0.000 0.965 188 N CB 1.860 40.269 38.487 -0.129 0.000 1.195 188 N HN 0.372 nan 8.380 nan 0.000 0.506 189 P HA 0.218 nan 4.420 nan 0.000 0.279 189 P C -1.022 175.914 177.300 -0.606 0.000 1.239 189 P CA 0.209 63.134 63.100 -0.292 0.000 0.789 189 P CB 0.738 32.321 31.700 -0.195 0.000 0.933 190 H N 0.775 119.727 119.070 -0.196 0.000 2.771 190 H HA 0.265 4.831 4.556 0.017 0.000 0.361 190 H C -0.653 174.513 175.328 -0.271 0.000 1.108 190 H CA -0.431 55.474 56.048 -0.239 0.000 1.201 190 H CB 2.071 31.719 29.762 -0.190 0.000 1.681 190 H HN 0.451 nan 8.280 nan 0.000 0.534 191 C N 5.810 124.953 119.300 -0.260 0.000 2.321 191 C HA 0.550 5.021 4.460 0.017 0.000 0.323 191 C C -0.582 174.233 174.990 -0.291 0.000 1.191 191 C CA -0.528 58.333 59.018 -0.261 0.000 1.455 191 C CB -1.801 25.687 27.740 -0.419 0.000 2.083 191 C HN 0.538 nan 8.230 nan 0.000 0.442 192 I N 4.906 125.353 120.570 -0.205 0.000 2.412 192 I HA 0.615 4.795 4.170 0.017 0.000 0.296 192 I C 0.586 176.541 176.117 -0.270 0.000 0.987 192 I CA 0.333 61.446 61.300 -0.313 0.000 1.180 192 I CB 1.958 39.812 38.000 -0.243 0.000 1.340 192 I HN 0.615 nan 8.210 nan 0.000 0.455 193 T N 4.798 119.091 114.554 -0.435 0.000 2.912 193 T HA 0.550 4.910 4.350 0.017 0.000 0.299 193 T C -0.342 174.206 174.700 -0.254 0.000 1.052 193 T CA -0.246 61.761 62.100 -0.155 0.000 0.996 193 T CB 0.534 69.414 68.868 0.020 0.000 1.070 193 T HN 0.298 nan 8.240 nan 0.000 0.465 194 F N 2.699 122.731 119.950 0.137 0.000 2.654 194 F HA 0.614 5.151 4.527 0.017 0.000 0.303 194 F C 1.383 177.278 175.800 0.160 0.000 1.099 194 F CA 0.154 58.230 58.000 0.128 0.000 1.270 194 F CB 0.936 39.984 39.000 0.081 0.000 1.024 194 F HN 0.952 nan 8.300 nan 0.000 0.548 195 G N 0.041 109.062 108.800 0.368 0.000 2.359 195 G HA2 0.080 4.051 3.960 0.017 0.000 0.314 195 G HA3 0.080 4.051 3.960 0.017 0.000 0.314 195 G C -1.291 173.678 174.900 0.114 0.000 1.364 195 G CA -1.365 43.871 45.100 0.227 0.000 0.978 195 G HN -0.055 nan 8.290 nan 0.000 0.615 196 K N 0.137 120.374 120.400 -0.272 0.000 2.168 196 K HA 0.329 4.659 4.320 0.017 0.000 0.258 196 K C 0.620 177.143 176.600 -0.128 0.000 1.010 196 K CA -0.460 55.563 56.287 -0.440 0.000 0.929 196 K CB 0.917 32.992 32.500 -0.709 0.000 0.998 196 K HN 0.550 nan 8.250 nan 0.000 0.479 197 K N 0.709 121.067 120.400 -0.071 0.000 2.447 197 K HA -0.030 4.300 4.320 0.017 0.000 0.281 197 K C 0.472 177.051 176.600 -0.035 0.000 1.031 197 K CA 0.899 57.184 56.287 -0.004 0.000 1.019 197 K CB 0.049 32.563 32.500 0.024 0.000 0.918 197 K HN 0.777 nan 8.250 nan 0.000 0.476 198 G N 2.624 111.416 108.800 -0.013 0.000 2.179 198 G HA2 -0.242 3.729 3.960 0.017 0.000 0.257 198 G HA3 -0.242 3.729 3.960 0.017 0.000 0.257 198 G C 0.245 175.124 174.900 -0.036 0.000 1.010 198 G CA 0.181 45.269 45.100 -0.019 0.000 0.736 198 G HN 0.934 nan 8.290 nan 0.000 0.513 199 G N -0.495 108.277 108.800 -0.048 0.000 2.597 199 G HA2 0.842 4.812 3.960 0.017 0.000 0.317 199 G HA3 0.842 4.812 3.960 0.017 0.000 0.317 199 G C -1.389 173.494 174.900 -0.028 0.000 1.230 199 G CA -0.440 44.622 45.100 -0.063 0.000 0.996 199 G HN 0.342 nan 8.290 nan 0.000 0.490 200 P HA 0.262 nan 4.420 nan 0.000 0.282 200 P C -0.497 176.818 177.300 0.025 0.000 1.287 200 P CA -0.769 62.331 63.100 0.001 0.000 0.792 200 P CB 0.907 32.605 31.700 -0.004 0.000 1.163 201 N N -0.497 118.229 118.700 0.044 0.000 2.340 201 N HA 0.116 4.866 4.740 0.017 0.000 0.236 201 N C 0.155 175.710 175.510 0.076 0.000 1.296 201 N CA 0.071 53.169 53.050 0.079 0.000 0.896 201 N CB -0.021 38.510 38.487 0.073 0.000 1.127 201 N HN 0.334 nan 8.380 nan 0.000 0.442 202 L N 1.077 122.366 121.223 0.111 0.000 2.343 202 L HA 0.325 4.676 4.340 0.017 0.000 0.275 202 L C 0.775 177.689 176.870 0.074 0.000 1.056 202 L CA -0.557 54.345 54.840 0.103 0.000 0.804 202 L CB 0.876 43.033 42.059 0.165 0.000 1.203 202 L HN 0.151 nan 8.230 nan 0.000 0.440 203 K N 2.416 122.847 120.400 0.052 0.000 2.459 203 K HA 0.167 4.498 4.320 0.017 0.000 0.218 203 K C 0.896 177.511 176.600 0.024 0.000 1.067 203 K CA -0.236 56.070 56.287 0.032 0.000 1.045 203 K CB 1.292 33.803 32.500 0.019 0.000 1.623 203 K HN 0.416 nan 8.250 nan 0.000 0.509 204 V N 0.999 120.934 119.914 0.034 0.000 2.311 204 V HA -0.325 3.805 4.120 0.017 0.000 0.256 204 V C 1.360 177.443 176.094 -0.019 0.000 1.077 204 V CA 2.053 64.363 62.300 0.018 0.000 1.067 204 V CB -0.164 31.682 31.823 0.039 0.000 0.659 204 V HN 0.570 nan 8.190 nan 0.000 0.451 205 D N -0.546 119.849 120.400 -0.008 0.000 2.350 205 D HA -0.094 4.557 4.640 0.017 0.000 0.216 205 D C 1.558 177.844 176.300 -0.023 0.000 0.968 205 D CA 0.805 54.796 54.000 -0.014 0.000 0.894 205 D CB -0.222 40.575 40.800 -0.004 0.000 0.909 205 D HN 0.506 nan 8.370 nan 0.000 0.520 206 D N -0.103 120.285 120.400 -0.021 0.000 2.340 206 D HA 0.057 4.707 4.640 0.017 0.000 0.220 206 D C 0.821 177.098 176.300 -0.039 0.000 1.039 206 D CA 0.014 54.001 54.000 -0.021 0.000 0.866 206 D CB 0.645 41.441 40.800 -0.007 0.000 0.913 206 D HN 0.226 nan 8.370 nan 0.000 0.523 207 L N 0.798 121.976 121.223 -0.076 0.000 2.436 207 L HA 0.169 4.519 4.340 0.017 0.000 0.265 207 L C 0.871 177.660 176.870 -0.135 0.000 1.168 207 L CA -0.168 54.590 54.840 -0.136 0.000 0.815 207 L CB 0.635 42.510 42.059 -0.306 0.000 1.109 207 L HN -0.188 nan 8.230 nan 0.000 0.462 208 N N 2.053 120.673 118.700 -0.134 0.000 2.955 208 N HA 0.215 4.965 4.740 0.017 0.000 0.242 208 N C 1.004 176.403 175.510 -0.186 0.000 1.123 208 N CA -0.340 52.642 53.050 -0.114 0.000 0.949 208 N CB 0.556 39.000 38.487 -0.072 0.000 1.214 208 N HN 0.651 nan 8.380 nan 0.000 0.504 209 L N 2.971 124.076 121.223 -0.196 0.000 1.989 209 L HA -0.090 4.260 4.340 0.017 0.000 0.211 209 L C -0.507 176.115 176.870 -0.414 0.000 1.071 209 L CA 1.395 56.088 54.840 -0.245 0.000 0.749 209 L CB -1.441 40.628 42.059 0.016 0.000 0.890 209 L HN 0.512 nan 8.230 nan 0.000 0.431 210 P HA -0.184 nan 4.420 nan 0.000 0.226 210 P C 1.187 178.260 177.300 -0.379 0.000 1.146 210 P CA 1.398 64.277 63.100 -0.368 0.000 0.773 210 P CB 0.097 31.783 31.700 -0.023 0.000 0.772 211 E N -0.334 119.698 120.200 -0.281 0.000 2.110 211 E HA -0.005 4.355 4.350 0.017 0.000 0.193 211 E C 1.817 178.299 176.600 -0.196 0.000 0.950 211 E CA 0.305 56.594 56.400 -0.184 0.000 0.840 211 E CB -0.347 29.294 29.700 -0.098 0.000 0.809 211 E HN 0.106 nan 8.360 nan 0.000 0.465 212 I N 0.762 121.208 120.570 -0.206 0.000 2.584 212 I HA 0.058 4.238 4.170 0.017 0.000 0.255 212 I C 2.043 178.086 176.117 -0.124 0.000 1.145 212 I CA 1.364 62.610 61.300 -0.090 0.000 1.462 212 I CB -0.448 37.531 38.000 -0.035 0.000 1.102 212 I HN 0.114 nan 8.210 nan 0.000 0.433 213 G N 1.547 110.051 108.800 -0.493 0.000 2.553 213 G HA2 -0.228 3.743 3.960 0.017 0.000 0.218 213 G HA3 -0.228 3.743 3.960 0.017 0.000 0.218 213 G C -0.436 174.041 174.900 -0.706 0.000 1.195 213 G CA 1.134 45.728 45.100 -0.843 0.000 0.779 213 G HN 0.314 nan 8.290 nan 0.000 0.577 214 P HA -0.035 nan 4.420 nan 0.000 0.219 214 P C 1.609 178.980 177.300 0.120 0.000 1.146 214 P CA 1.278 64.346 63.100 -0.054 0.000 0.808 214 P CB 0.002 31.694 31.700 -0.014 0.000 0.779 215 K N -2.196 118.233 120.400 0.048 0.000 2.217 215 K HA -0.033 4.297 4.320 0.017 0.000 0.202 215 K C 1.659 178.323 176.600 0.106 0.000 1.051 215 K CA 1.077 57.403 56.287 0.065 0.000 0.952 215 K CB -0.364 32.131 32.500 -0.008 0.000 0.736 215 K HN 0.170 nan 8.250 nan 0.000 0.453 216 F N 1.345 121.307 119.950 0.020 0.000 2.179 216 F HA -0.028 4.509 4.527 0.017 0.000 0.292 216 F C 2.519 178.371 175.800 0.088 0.000 1.089 216 F CA 0.856 58.883 58.000 0.045 0.000 1.295 216 F CB -0.245 38.684 39.000 -0.119 0.000 1.041 216 F HN 0.043 nan 8.300 nan 0.000 0.487 217 E N -0.261 120.082 120.200 0.238 0.000 2.086 217 E HA -0.255 4.105 4.350 0.017 0.000 0.200 217 E C 1.190 177.735 176.600 -0.092 0.000 1.012 217 E CA 1.721 58.139 56.400 0.030 0.000 0.812 217 E CB -0.174 29.550 29.700 0.040 0.000 0.743 217 E HN 0.452 nan 8.360 nan 0.000 0.453 218 H N -1.193 118.002 119.070 0.208 0.000 2.505 218 H HA 0.079 4.645 4.556 0.017 0.000 0.289 218 H C -0.297 175.124 175.328 0.156 0.000 1.052 218 H CA -0.073 56.069 56.048 0.156 0.000 1.156 218 H CB -0.436 29.384 29.762 0.096 0.000 1.507 218 H HN 0.249 nan 8.280 nan 0.000 0.548 219 H N 2.162 121.364 119.070 0.221 0.000 2.972 219 H HA -0.059 4.507 4.556 0.017 0.000 0.343 219 H C 1.577 176.954 175.328 0.082 0.000 1.054 219 H CA 0.477 56.605 56.048 0.133 0.000 1.412 219 H CB 1.014 30.867 29.762 0.152 0.000 1.385 219 H HN 0.451 nan 8.280 nan 0.000 0.600 220 E N 3.731 123.813 120.200 -0.197 0.000 2.333 220 E HA -0.168 4.192 4.350 0.017 0.000 0.198 220 E C 0.869 177.467 176.600 -0.004 0.000 1.007 220 E CA 0.765 57.117 56.400 -0.080 0.000 0.845 220 E CB 0.027 29.625 29.700 -0.170 0.000 0.766 220 E HN 0.579 nan 8.360 nan 0.000 0.507 221 M N 0.368 120.024 119.600 0.093 0.000 2.618 221 M HA 0.157 4.647 4.480 0.017 0.000 0.240 221 M C -0.370 175.570 176.300 -0.599 0.000 1.123 221 M CA 0.443 55.561 55.300 -0.303 0.000 1.060 221 M CB -0.309 31.962 32.600 -0.549 0.000 1.535 221 M HN 0.026 nan 8.290 nan 0.000 0.507 222 F N 0.004 120.018 119.950 0.107 0.000 2.552 222 F HA 0.367 4.904 4.527 0.017 0.000 0.369 222 F C -1.708 174.117 175.800 0.042 0.000 1.112 222 F CA -2.512 55.519 58.000 0.052 0.000 1.129 222 F CB 0.478 39.502 39.000 0.041 0.000 1.360 222 F HN -0.045 nan 8.300 nan 0.000 0.473 223 P HA -0.192 nan 4.420 nan 0.000 0.217 223 P C 1.002 178.359 177.300 0.094 0.000 1.148 223 P CA 1.457 64.614 63.100 0.094 0.000 0.828 223 P CB 0.392 32.128 31.700 0.061 0.000 0.783 224 A N -1.818 121.063 122.820 0.101 0.000 2.574 224 A HA 0.255 4.585 4.320 0.017 0.000 0.283 224 A C 0.123 177.732 177.584 0.043 0.000 1.270 224 A CA -0.324 51.748 52.037 0.058 0.000 0.945 224 A CB -0.397 18.622 19.000 0.032 0.000 1.127 224 A HN -0.020 nan 8.150 nan 0.000 0.522 225 R N -2.167 118.386 120.500 0.088 0.000 3.876 225 R HA -0.122 4.229 4.340 0.017 0.000 0.488 225 R C -0.215 176.044 176.300 -0.068 0.000 0.241 225 R CA 0.821 56.939 56.100 0.030 0.000 1.529 225 R CB -1.630 28.634 30.300 -0.061 0.000 1.077 225 R HN 0.566 nan 8.270 nan 0.000 0.529 226 T N -0.727 113.706 114.554 -0.201 0.000 2.802 226 T HA 0.363 4.724 4.350 0.017 0.000 0.311 226 T C -1.416 173.087 174.700 -0.328 0.000 1.405 226 T CA -0.853 61.016 62.100 -0.385 0.000 1.016 226 T CB 1.545 69.895 68.868 -0.862 0.000 1.352 226 T HN 0.494 nan 8.240 nan 0.000 0.498 227 N N 1.452 119.913 118.700 -0.398 0.000 2.509 227 N HA 0.540 5.290 4.740 0.017 0.000 0.287 227 N C -0.986 174.357 175.510 -0.278 0.000 1.121 227 N CA -0.211 52.661 53.050 -0.296 0.000 0.977 227 N CB 1.732 40.003 38.487 -0.360 0.000 1.167 227 N HN 0.587 nan 8.380 nan 0.000 0.476 228 T N 1.139 115.570 114.554 -0.206 0.000 2.879 228 T HA 0.264 4.624 4.350 0.017 0.000 0.290 228 T C -0.763 173.685 174.700 -0.420 0.000 0.993 228 T CA -0.900 60.951 62.100 -0.415 0.000 0.975 228 T CB 1.524 70.045 68.868 -0.579 0.000 0.981 228 T HN 0.389 nan 8.240 nan 0.000 0.439 229 E N 2.953 122.834 120.200 -0.532 0.000 2.210 229 E HA 0.459 4.819 4.350 0.017 0.000 0.266 229 E C -1.337 174.884 176.600 -0.632 0.000 0.883 229 E CA -0.891 55.272 56.400 -0.396 0.000 0.761 229 E CB 1.449 31.017 29.700 -0.220 0.000 1.156 229 E HN 0.407 nan 8.360 nan 0.000 0.412 230 F N 1.133 120.941 119.950 -0.237 0.000 2.410 230 F HA 0.409 4.946 4.527 0.017 0.000 0.349 230 F C 0.149 175.829 175.800 -0.200 0.000 1.117 230 F CA -0.849 57.019 58.000 -0.219 0.000 1.104 230 F CB 1.602 40.517 39.000 -0.141 0.000 1.122 230 F HN 0.145 nan 8.300 nan 0.000 0.483 231 V N 2.223 122.045 119.914 -0.153 0.000 2.823 231 V HA 0.526 4.656 4.120 0.017 0.000 0.312 231 V C -0.747 175.370 176.094 0.040 0.000 1.072 231 V CA -1.059 61.152 62.300 -0.147 0.000 0.937 231 V CB 2.082 33.636 31.823 -0.448 0.000 1.013 231 V HN 0.771 nan 8.190 nan 0.000 0.430 232 E N 2.626 122.880 120.200 0.091 0.000 2.241 232 E HA 0.638 4.999 4.350 0.017 0.000 0.263 232 E C -1.620 175.047 176.600 0.112 0.000 0.882 232 E CA -0.742 55.735 56.400 0.129 0.000 0.769 232 E CB 2.162 31.906 29.700 0.075 0.000 1.185 232 E HN 0.329 nan 8.360 nan 0.000 0.415 233 V N 5.481 125.487 119.914 0.153 0.000 2.508 233 V HA 0.048 4.178 4.120 0.017 0.000 0.281 233 V C 1.047 177.162 176.094 0.035 0.000 1.041 233 V CA -0.072 62.289 62.300 0.102 0.000 1.016 233 V CB 0.763 32.645 31.823 0.098 0.000 0.984 233 V HN 0.834 nan 8.190 nan 0.000 0.478 234 L N 3.475 124.689 121.223 -0.015 0.000 2.357 234 L HA 0.244 4.594 4.340 0.017 0.000 0.211 234 L C 0.923 177.824 176.870 0.052 0.000 1.075 234 L CA 0.687 55.509 54.840 -0.031 0.000 0.830 234 L CB 0.447 42.376 42.059 -0.216 0.000 0.996 234 L HN 0.858 nan 8.230 nan 0.000 0.467 235 S N -1.905 113.846 115.700 0.086 0.000 2.636 235 S HA 0.306 4.786 4.470 0.017 0.000 0.266 235 S C 0.036 174.693 174.600 0.096 0.000 1.147 235 S CA -0.886 57.373 58.200 0.099 0.000 0.815 235 S CB 1.210 64.490 63.200 0.134 0.000 1.119 235 S HN 0.035 nan 8.310 nan 0.000 0.470 236 R N 0.759 121.304 120.500 0.074 0.000 2.339 236 R HA 0.090 4.440 4.340 0.017 0.000 0.199 236 R C 0.837 177.189 176.300 0.086 0.000 1.018 236 R CA 1.040 57.180 56.100 0.066 0.000 1.036 236 R CB -0.311 30.015 30.300 0.044 0.000 0.899 236 R HN 0.785 nan 8.270 nan 0.000 0.473 237 S N -1.680 114.087 115.700 0.111 0.000 3.009 237 S HA 0.087 4.567 4.470 0.017 0.000 0.254 237 S C -0.556 174.152 174.600 0.180 0.000 1.004 237 S CA -0.706 57.564 58.200 0.116 0.000 1.119 237 S CB 0.261 63.506 63.200 0.076 0.000 1.075 237 S HN 0.254 nan 8.310 nan 0.000 0.618 238 H N 0.796 119.901 119.070 0.059 0.000 3.181 238 H HA 0.653 5.219 4.556 0.017 0.000 0.331 238 H C -1.597 173.775 175.328 0.072 0.000 0.988 238 H CA -0.733 55.350 56.048 0.059 0.000 1.449 238 H CB 0.622 30.413 29.762 0.049 0.000 1.749 238 H HN 0.338 nan 8.280 nan 0.000 0.501 239 L N 3.993 125.268 121.223 0.087 0.000 2.362 239 L HA 0.533 4.883 4.340 0.017 0.000 0.271 239 L C -0.175 176.661 176.870 -0.057 0.000 1.002 239 L CA -0.934 53.913 54.840 0.011 0.000 0.818 239 L CB 2.334 44.452 42.059 0.099 0.000 1.298 239 L HN 0.403 nan 8.230 nan 0.000 0.420 240 K N 3.332 123.690 120.400 -0.070 0.000 2.221 240 K HA 0.805 5.135 4.320 0.017 0.000 0.258 240 K C -1.064 175.532 176.600 -0.007 0.000 0.944 240 K CA -0.615 55.641 56.287 -0.052 0.000 0.823 240 K CB 1.801 34.256 32.500 -0.075 0.000 1.113 240 K HN 0.626 nan 8.250 nan 0.000 0.431 241 M N 0.770 120.373 119.600 0.005 0.000 2.721 241 M HA 0.573 5.063 4.480 0.017 0.000 0.271 241 M C -1.579 174.743 176.300 0.037 0.000 1.259 241 M CA -0.674 54.634 55.300 0.013 0.000 0.835 241 M CB 1.979 34.569 32.600 -0.018 0.000 1.689 241 M HN 0.436 nan 8.290 nan 0.000 0.470 242 R N 0.261 120.807 120.500 0.076 0.000 2.771 242 R HA 0.926 5.276 4.340 0.017 0.000 0.274 242 R C -1.913 174.485 176.300 0.164 0.000 0.987 242 R CA -1.126 55.033 56.100 0.098 0.000 0.908 242 R CB 2.845 33.191 30.300 0.078 0.000 1.213 242 R HN 0.772 nan 8.270 nan 0.000 0.468 243 V N 2.021 122.021 119.914 0.143 0.000 2.925 243 V HA 0.577 4.707 4.120 0.017 0.000 0.311 243 V C -1.723 174.489 176.094 0.196 0.000 1.104 243 V CA -0.649 61.738 62.300 0.146 0.000 0.954 243 V CB 2.506 34.350 31.823 0.035 0.000 1.022 243 V HN 0.817 nan 8.190 nan 0.000 0.427 244 W N 6.387 127.711 121.300 0.040 0.000 2.336 244 W HA 0.540 5.210 4.660 0.017 0.000 0.315 244 W C -0.486 176.006 176.519 -0.046 0.000 1.016 244 W CA -0.491 56.863 57.345 0.017 0.000 1.318 244 W CB 1.507 31.006 29.460 0.065 0.000 1.247 244 W HN 0.736 nan 8.180 nan 0.000 0.414 245 E N 3.409 123.324 120.200 -0.475 0.000 2.349 245 E HA 0.137 4.497 4.350 0.017 0.000 0.265 245 E C 0.078 176.437 176.600 -0.402 0.000 1.064 245 E CA -0.619 55.573 56.400 -0.345 0.000 0.886 245 E CB 1.602 31.140 29.700 -0.269 0.000 1.036 245 E HN 0.318 nan 8.360 nan 0.000 0.413 246 R N 0.913 121.267 120.500 -0.244 0.000 2.449 246 R HA 0.063 4.413 4.340 0.017 0.000 0.296 246 R C 0.730 176.928 176.300 -0.171 0.000 1.047 246 R CA 1.001 56.985 56.100 -0.193 0.000 1.018 246 R CB -0.082 30.116 30.300 -0.170 0.000 0.962 246 R HN 0.812 nan 8.270 nan 0.000 0.428 247 G N 2.454 111.173 108.800 -0.136 0.000 2.200 247 G HA2 -0.363 3.607 3.960 0.017 0.000 0.267 247 G HA3 -0.363 3.607 3.960 0.017 0.000 0.267 247 G C 0.411 175.231 174.900 -0.133 0.000 0.993 247 G CA 0.622 45.670 45.100 -0.087 0.000 0.701 247 G HN 0.863 nan 8.290 nan 0.000 0.524 248 A N -1.843 120.823 122.820 -0.256 0.000 2.530 248 A HA 0.700 5.030 4.320 0.017 0.000 0.214 248 A C 2.097 179.417 177.584 -0.440 0.000 1.352 248 A CA 1.561 53.440 52.037 -0.263 0.000 1.035 248 A CB 0.111 18.992 19.000 -0.199 0.000 1.296 248 A HN 2.487 nan 8.150 nan 0.000 0.563 249 G N -0.041 108.267 108.800 -0.819 0.000 2.553 249 G HA2 0.264 4.234 3.960 0.017 0.000 0.242 249 G HA3 0.264 4.234 3.960 0.017 0.000 0.242 249 G C 0.407 174.652 174.900 -1.091 0.000 1.277 249 G CA -0.187 44.019 45.100 -1.490 0.000 0.910 249 G HN 1.820 nan 8.290 nan 0.000 0.576 250 A N 1.004 123.444 122.820 -0.634 0.000 2.527 250 A HA 0.699 5.029 4.320 0.017 0.000 0.313 250 A C 0.961 178.473 177.584 -0.121 0.000 1.410 250 A CA 1.283 53.247 52.037 -0.121 0.000 1.060 250 A CB -0.703 18.404 19.000 0.179 0.000 1.137 250 A HN 2.145 nan 8.150 nan 0.000 0.542 251 T N -0.110 114.367 114.554 -0.129 0.000 2.912 251 T HA 0.520 4.880 4.350 0.017 0.000 0.280 251 T C 0.979 175.649 174.700 -0.052 0.000 0.989 251 T CA -0.735 61.302 62.100 -0.106 0.000 0.995 251 T CB 0.706 69.501 68.868 -0.122 0.000 1.077 251 T HN 0.293 nan 8.240 nan 0.000 0.531 252 L N 0.406 121.599 121.223 -0.049 0.000 2.478 252 L HA 0.417 4.768 4.340 0.017 0.000 0.223 252 L C 1.132 178.005 176.870 0.004 0.000 1.140 252 L CA 0.382 55.209 54.840 -0.021 0.000 0.842 252 L CB -0.494 41.546 42.059 -0.032 0.000 0.953 252 L HN 0.960 nan 8.230 nan 0.000 0.452 253 A N -1.608 121.216 122.820 0.007 0.000 2.583 253 A HA 0.524 4.854 4.320 0.017 0.000 0.292 253 A C -1.821 175.787 177.584 0.040 0.000 1.045 253 A CA -0.588 51.468 52.037 0.032 0.000 0.672 253 A CB 1.312 20.348 19.000 0.059 0.000 1.283 253 A HN -0.082 nan 8.150 nan 0.000 0.419 254 C N 1.067 120.391 119.300 0.039 0.000 2.620 254 C HA 0.615 5.085 4.460 0.017 0.000 0.356 254 C C 1.470 176.473 174.990 0.021 0.000 1.082 254 C CA 0.293 59.339 59.018 0.045 0.000 1.293 254 C CB 0.436 28.198 27.740 0.036 0.000 1.836 254 C HN 1.638 nan 8.230 nan 0.000 0.453 255 G N 2.834 111.652 108.800 0.030 0.000 2.404 255 G HA2 -0.146 3.824 3.960 0.017 0.000 0.215 255 G HA3 -0.146 3.824 3.960 0.017 0.000 0.215 255 G C 1.579 176.440 174.900 -0.064 0.000 1.174 255 G CA 1.866 46.963 45.100 -0.006 0.000 0.780 255 G HN 0.934 nan 8.290 nan 0.000 0.537 256 T N -1.013 113.504 114.554 -0.061 0.000 2.867 256 T HA 0.069 4.429 4.350 0.017 0.000 0.268 256 T C 2.407 176.852 174.700 -0.425 0.000 1.057 256 T CA 1.564 63.573 62.100 -0.152 0.000 1.136 256 T CB -0.482 68.403 68.868 0.030 0.000 0.874 256 T HN 0.240 nan 8.240 nan 0.000 0.466 257 G N 1.193 109.834 108.800 -0.266 0.000 2.408 257 G HA2 0.125 4.095 3.960 0.017 0.000 0.217 257 G HA3 0.125 4.095 3.960 0.017 0.000 0.217 257 G C 1.890 176.629 174.900 -0.268 0.000 1.150 257 G CA 0.637 45.535 45.100 -0.337 0.000 0.776 257 G HN 0.713 nan 8.290 nan 0.000 0.542 258 A N -0.091 122.635 122.820 -0.157 0.000 1.930 258 A HA -0.030 4.300 4.320 0.017 0.000 0.217 258 A C 2.553 180.060 177.584 -0.128 0.000 1.175 258 A CA 1.704 53.680 52.037 -0.101 0.000 0.627 258 A CB -0.864 18.112 19.000 -0.040 0.000 0.815 258 A HN 0.415 nan 8.150 nan 0.000 0.443 259 C N -1.118 118.074 119.300 -0.180 0.000 2.453 259 C HA 0.109 4.579 4.460 0.017 0.000 0.277 259 C C 3.323 178.145 174.990 -0.279 0.000 1.262 259 C CA 0.718 59.617 59.018 -0.199 0.000 1.718 259 C CB -1.274 26.337 27.740 -0.216 0.000 2.031 259 C HN 0.706 nan 8.230 nan 0.000 0.480 260 A N 1.433 124.023 122.820 -0.384 0.000 1.933 260 A HA -0.107 4.224 4.320 0.017 0.000 0.218 260 A C 1.995 179.428 177.584 -0.251 0.000 1.175 260 A CA 2.041 53.846 52.037 -0.388 0.000 0.628 260 A CB -0.638 18.010 19.000 -0.586 0.000 0.814 260 A HN 0.684 nan 8.150 nan 0.000 0.444 261 L N -2.178 118.920 121.223 -0.208 0.000 2.217 261 L HA 0.052 4.402 4.340 0.017 0.000 0.211 261 L C 1.925 178.796 176.870 0.002 0.000 1.107 261 L CA 1.364 56.134 54.840 -0.116 0.000 0.783 261 L CB -1.051 40.917 42.059 -0.151 0.000 0.919 261 L HN 0.002 nan 8.230 nan 0.000 0.442 262 V N -0.532 119.366 119.914 -0.028 0.000 2.453 262 V HA -0.159 3.971 4.120 0.017 0.000 0.247 262 V C 2.610 178.732 176.094 0.047 0.000 1.048 262 V CA 1.454 63.786 62.300 0.052 0.000 1.049 262 V CB -0.042 31.813 31.823 0.053 0.000 0.672 262 V HN 0.368 nan 8.190 nan 0.000 0.457 263 V N 0.432 120.255 119.914 -0.152 0.000 2.295 263 V HA -0.265 3.865 4.120 0.017 0.000 0.246 263 V C 2.708 178.767 176.094 -0.057 0.000 1.049 263 V CA 2.130 64.215 62.300 -0.359 0.000 1.024 263 V CB -1.033 30.362 31.823 -0.714 0.000 0.648 263 V HN 0.561 nan 8.190 nan 0.000 0.447 264 A N -0.103 122.720 122.820 0.004 0.000 1.902 264 A HA -0.109 4.221 4.320 0.017 0.000 0.217 264 A C 2.433 180.158 177.584 0.235 0.000 1.181 264 A CA 2.052 54.174 52.037 0.143 0.000 0.623 264 A CB -0.824 18.283 19.000 0.179 0.000 0.818 264 A HN 0.574 nan 8.150 nan 0.000 0.443 265 A N -0.581 122.420 122.820 0.301 0.000 1.908 265 A HA -0.025 4.305 4.320 0.017 0.000 0.218 265 A C 2.246 179.877 177.584 0.078 0.000 1.181 265 A CA 1.899 54.045 52.037 0.182 0.000 0.627 265 A CB -0.907 18.247 19.000 0.257 0.000 0.818 265 A HN 0.386 nan 8.150 nan 0.000 0.445 266 V N 0.053 120.071 119.914 0.174 0.000 2.307 266 V HA -0.234 3.896 4.120 0.017 0.000 0.245 266 V C 2.550 178.745 176.094 0.168 0.000 1.045 266 V CA 1.872 64.295 62.300 0.204 0.000 1.024 266 V CB -0.753 31.314 31.823 0.407 0.000 0.651 266 V HN 0.576 nan 8.190 nan 0.000 0.449 267 L N -0.278 121.068 121.223 0.205 0.000 2.079 267 L HA -0.198 4.152 4.340 0.017 0.000 0.210 267 L C 2.311 179.226 176.870 0.075 0.000 1.081 267 L CA 1.625 56.558 54.840 0.156 0.000 0.752 267 L CB -0.515 41.637 42.059 0.155 0.000 0.896 267 L HN 0.414 nan 8.230 nan 0.000 0.433 268 E N -0.355 119.862 120.200 0.028 0.000 2.489 268 E HA 0.041 4.401 4.350 0.017 0.000 0.193 268 E C 1.205 177.759 176.600 -0.076 0.000 1.057 268 E CA 0.419 56.791 56.400 -0.048 0.000 0.866 268 E CB 0.224 29.830 29.700 -0.157 0.000 0.916 268 E HN 0.534 nan 8.360 nan 0.000 0.500 269 G N 2.169 110.949 108.800 -0.035 0.000 2.198 269 G HA2 -0.356 3.614 3.960 0.017 0.000 0.260 269 G HA3 -0.356 3.614 3.960 0.017 0.000 0.260 269 G C 0.801 175.661 174.900 -0.068 0.000 1.025 269 G CA 0.614 45.694 45.100 -0.032 0.000 0.769 269 G HN 0.289 nan 8.290 nan 0.000 0.507 270 R N -0.411 120.015 120.500 -0.123 0.000 2.237 270 R HA 0.569 4.919 4.340 0.017 0.000 0.195 270 R C 1.162 177.430 176.300 -0.053 0.000 0.956 270 R CA 1.096 57.107 56.100 -0.149 0.000 1.029 270 R CB 0.445 30.525 30.300 -0.367 0.000 0.972 270 R HN 0.807 nan 8.270 nan 0.000 0.493 271 A N 0.325 123.144 122.820 -0.003 0.000 2.602 271 A HA 0.396 4.726 4.320 0.017 0.000 0.290 271 A C -1.508 176.118 177.584 0.069 0.000 1.114 271 A CA -0.985 51.081 52.037 0.048 0.000 0.683 271 A CB 1.234 20.286 19.000 0.086 0.000 1.281 271 A HN -0.086 nan 8.150 nan 0.000 0.416 272 D N -0.326 120.119 120.400 0.075 0.000 2.414 272 D HA 0.313 4.963 4.640 0.017 0.000 0.251 272 D C 0.856 177.225 176.300 0.115 0.000 1.252 272 D CA -0.274 53.770 54.000 0.074 0.000 0.999 272 D CB 0.574 41.408 40.800 0.057 0.000 1.093 272 D HN 0.524 nan 8.370 nan 0.000 0.515 273 R N -0.455 120.110 120.500 0.108 0.000 2.276 273 R HA -0.000 4.350 4.340 0.017 0.000 0.203 273 R C 0.548 176.950 176.300 0.171 0.000 1.017 273 R CA 0.523 56.725 56.100 0.171 0.000 1.010 273 R CB 0.191 30.542 30.300 0.086 0.000 0.900 273 R HN 0.144 nan 8.270 nan 0.000 0.469 274 K N 0.628 121.098 120.400 0.118 0.000 2.425 274 K HA 0.290 4.620 4.320 0.017 0.000 0.259 274 K C -1.543 175.117 176.600 0.099 0.000 0.978 274 K CA -0.401 55.950 56.287 0.105 0.000 0.883 274 K CB 1.104 33.647 32.500 0.070 0.000 1.110 274 K HN -0.033 nan 8.250 nan 0.000 0.436 275 C N 1.930 121.296 119.300 0.109 0.000 2.802 275 C HA 0.522 4.992 4.460 0.017 0.000 0.307 275 C C -0.512 174.540 174.990 0.104 0.000 1.222 275 C CA -0.623 58.462 59.018 0.112 0.000 1.580 275 C CB 2.282 30.099 27.740 0.128 0.000 2.119 275 C HN 0.770 nan 8.230 nan 0.000 0.479 276 T N 2.153 116.778 114.554 0.119 0.000 2.749 276 T HA 0.487 4.847 4.350 0.017 0.000 0.287 276 T C -0.395 174.421 174.700 0.194 0.000 0.970 276 T CA -0.123 62.045 62.100 0.114 0.000 0.980 276 T CB 0.751 69.639 68.868 0.034 0.000 0.924 276 T HN 0.429 nan 8.240 nan 0.000 0.456 277 V N 4.231 124.228 119.914 0.138 0.000 2.398 277 V HA 0.331 4.461 4.120 0.017 0.000 0.286 277 V C -0.227 175.937 176.094 0.117 0.000 1.026 277 V CA -0.908 61.465 62.300 0.121 0.000 0.868 277 V CB 1.681 33.545 31.823 0.069 0.000 0.982 277 V HN 0.779 nan 8.190 nan 0.000 0.443 278 D N 4.919 125.386 120.400 0.111 0.000 2.317 278 D HA 0.560 5.210 4.640 0.017 0.000 0.234 278 D C -0.405 175.927 176.300 0.053 0.000 1.112 278 D CA -0.044 54.013 54.000 0.096 0.000 0.840 278 D CB 1.734 42.593 40.800 0.099 0.000 1.078 278 D HN 0.221 nan 8.370 nan 0.000 0.486 279 L N 3.637 124.892 121.223 0.053 0.000 2.332 279 L HA 0.394 4.744 4.340 0.017 0.000 0.269 279 L C -1.309 175.583 176.870 0.037 0.000 1.016 279 L CA -1.728 53.136 54.840 0.039 0.000 0.809 279 L CB 0.870 42.952 42.059 0.038 0.000 1.280 279 L HN 0.103 nan 8.230 nan 0.000 0.447 280 P HA -0.171 nan 4.420 nan 0.000 0.216 280 P C 1.203 178.516 177.300 0.022 0.000 1.157 280 P CA 1.557 64.670 63.100 0.022 0.000 0.880 280 P CB 0.173 31.881 31.700 0.014 0.000 0.791 281 G N -2.332 106.483 108.800 0.025 0.000 2.920 281 G HA2 0.393 4.363 3.960 0.017 0.000 0.208 281 G HA3 0.393 4.363 3.960 0.017 0.000 0.208 281 G C 0.585 175.515 174.900 0.049 0.000 1.159 281 G CA 0.550 45.667 45.100 0.028 0.000 0.784 281 G HN 0.636 nan 8.290 nan 0.000 0.535 282 G N -0.709 108.124 108.800 0.054 0.000 2.369 282 G HA2 0.341 4.312 3.960 0.017 0.000 0.293 282 G HA3 0.341 4.312 3.960 0.017 0.000 0.293 282 G C -3.452 171.490 174.900 0.070 0.000 1.301 282 G CA -0.524 44.615 45.100 0.064 0.000 0.913 282 G HN 0.093 nan 8.290 nan 0.000 0.540 283 P HA 0.719 nan 4.420 nan 0.000 0.285 283 P C -0.836 176.506 177.300 0.070 0.000 1.269 283 P CA -0.533 62.614 63.100 0.078 0.000 0.844 283 P CB 2.009 33.755 31.700 0.077 0.000 1.094 284 L N 1.213 122.478 121.223 0.070 0.000 2.422 284 L HA 0.395 4.745 4.340 0.017 0.000 0.264 284 L C 0.072 176.982 176.870 0.066 0.000 0.984 284 L CA -0.837 54.041 54.840 0.063 0.000 0.819 284 L CB 2.483 44.575 42.059 0.055 0.000 1.330 284 L HN 0.228 nan 8.230 nan 0.000 0.410 285 E N 3.907 124.145 120.200 0.065 0.000 2.146 285 E HA 0.484 4.844 4.350 0.017 0.000 0.282 285 E C -0.816 175.834 176.600 0.083 0.000 0.989 285 E CA -0.424 56.018 56.400 0.069 0.000 0.799 285 E CB 1.996 31.732 29.700 0.060 0.000 1.088 285 E HN 0.240 nan 8.360 nan 0.000 0.397 286 I N 1.764 122.389 120.570 0.091 0.000 2.509 286 I HA 0.370 4.550 4.170 0.017 0.000 0.293 286 I C 0.065 176.267 176.117 0.142 0.000 1.020 286 I CA -0.632 60.733 61.300 0.107 0.000 1.088 286 I CB 1.864 39.909 38.000 0.076 0.000 1.267 286 I HN 0.473 nan 8.210 nan 0.000 0.430 287 E N 5.155 125.475 120.200 0.199 0.000 2.287 287 E HA 0.207 4.567 4.350 0.017 0.000 0.274 287 E C -2.020 174.802 176.600 0.370 0.000 0.896 287 E CA -0.579 55.968 56.400 0.243 0.000 0.788 287 E CB 1.934 31.750 29.700 0.194 0.000 1.244 287 E HN 0.517 nan 8.360 nan 0.000 0.408 288 W N 6.905 128.277 121.300 0.119 0.000 2.289 288 W HA 0.358 5.029 4.660 0.017 0.000 0.342 288 W C -0.736 175.857 176.519 0.124 0.000 0.958 288 W CA -1.313 56.100 57.345 0.112 0.000 1.492 288 W CB 0.308 29.805 29.460 0.062 0.000 1.336 288 W HN 0.389 nan 8.180 nan 0.000 0.371 289 K N 3.808 124.396 120.400 0.313 0.000 2.436 289 K HA -0.117 4.213 4.320 0.017 0.000 0.282 289 K C 1.314 177.868 176.600 -0.077 0.000 1.044 289 K CA 0.240 56.599 56.287 0.121 0.000 1.028 289 K CB 0.974 33.607 32.500 0.221 0.000 0.919 289 K HN 0.593 nan 8.250 nan 0.000 0.474 290 Q N 3.117 122.811 119.800 -0.178 0.000 2.297 290 Q HA -0.192 4.158 4.340 0.017 0.000 0.204 290 Q C 1.632 177.562 176.000 -0.117 0.000 0.962 290 Q CA 1.256 56.906 55.803 -0.256 0.000 0.879 290 Q CB 0.246 28.848 28.738 -0.228 0.000 0.947 290 Q HN 0.678 nan 8.270 nan 0.000 0.462 291 E N 0.579 120.750 120.200 -0.049 0.000 2.058 291 E HA -0.214 4.146 4.350 0.017 0.000 0.194 291 E C 0.743 177.359 176.600 0.026 0.000 0.997 291 E CA 1.700 58.093 56.400 -0.013 0.000 0.801 291 E CB 0.128 29.825 29.700 -0.006 0.000 0.746 291 E HN 0.591 nan 8.360 nan 0.000 0.450 292 D N -1.814 118.639 120.400 0.088 0.000 2.520 292 D HA -0.036 4.614 4.640 0.017 0.000 0.223 292 D C 0.311 176.778 176.300 0.278 0.000 1.186 292 D CA 0.053 54.152 54.000 0.165 0.000 0.821 292 D CB -0.622 40.267 40.800 0.148 0.000 1.072 292 D HN 0.368 nan 8.370 nan 0.000 0.518 293 N N -0.255 118.561 118.700 0.192 0.000 2.828 293 N HA -0.219 4.531 4.740 0.017 0.000 0.248 293 N C -0.959 174.792 175.510 0.403 0.000 1.044 293 N CA 0.371 53.570 53.050 0.248 0.000 0.851 293 N CB -1.167 37.445 38.487 0.207 0.000 1.136 293 N HN 0.324 nan 8.380 nan 0.000 0.572 294 H N 0.373 119.598 119.070 0.259 0.000 2.488 294 H HA 0.572 5.138 4.556 0.017 0.000 0.347 294 H C 0.279 175.706 175.328 0.163 0.000 1.174 294 H CA 0.398 56.518 56.048 0.120 0.000 1.307 294 H CB 0.904 30.650 29.762 -0.027 0.000 1.517 294 H HN 0.111 nan 8.280 nan 0.000 0.554 295 I N 2.599 123.152 120.570 -0.029 0.000 2.404 295 I HA 0.221 4.401 4.170 0.017 0.000 0.293 295 I C -0.970 174.990 176.117 -0.262 0.000 0.992 295 I CA -0.662 60.635 61.300 -0.006 0.000 1.149 295 I CB 1.017 38.950 38.000 -0.112 0.000 1.315 295 I HN 0.428 nan 8.210 nan 0.000 0.446 296 Y N 5.987 126.354 120.300 0.111 0.000 2.364 296 Y HA 0.572 5.132 4.550 0.017 0.000 0.340 296 Y C 0.003 175.935 175.900 0.053 0.000 0.975 296 Y CA -0.753 57.394 58.100 0.078 0.000 1.089 296 Y CB 1.936 40.443 38.460 0.078 0.000 1.192 296 Y HN 0.435 nan 8.280 nan 0.000 0.454 297 M N 3.315 122.998 119.600 0.137 0.000 2.253 297 M HA 0.588 5.078 4.480 0.017 0.000 0.314 297 M C -1.588 174.769 176.300 0.095 0.000 1.019 297 M CA -0.172 55.182 55.300 0.088 0.000 0.932 297 M CB 1.328 33.945 32.600 0.029 0.000 1.606 297 M HN 0.685 nan 8.290 nan 0.000 0.430 298 T N 3.636 118.242 114.554 0.088 0.000 2.812 298 T HA 0.852 5.212 4.350 0.017 0.000 0.282 298 T C -0.259 174.480 174.700 0.065 0.000 0.990 298 T CA -0.594 61.553 62.100 0.078 0.000 0.960 298 T CB 1.697 70.609 68.868 0.074 0.000 0.948 298 T HN 0.922 nan 8.240 nan 0.000 0.438 299 G N 3.194 112.031 108.800 0.062 0.000 2.606 299 G HA2 0.768 4.738 3.960 0.017 0.000 0.300 299 G HA3 0.768 4.738 3.960 0.017 0.000 0.300 299 G C -3.320 171.616 174.900 0.060 0.000 1.360 299 G CA -1.075 44.062 45.100 0.062 0.000 0.783 299 G HN 0.492 nan 8.290 nan 0.000 0.484 300 P HA 0.705 nan 4.420 nan 0.000 0.287 300 P C -1.019 176.303 177.300 0.037 0.000 1.296 300 P CA -0.467 62.664 63.100 0.051 0.000 0.811 300 P CB 2.349 34.081 31.700 0.054 0.000 1.211 301 A N 0.028 122.856 122.820 0.014 0.000 2.532 301 A HA 0.604 4.934 4.320 0.017 0.000 0.296 301 A C -1.326 176.258 177.584 -0.000 0.000 1.058 301 A CA -0.459 51.578 52.037 -0.001 0.000 0.729 301 A CB 1.235 20.260 19.000 0.040 0.000 1.285 301 A HN 0.429 nan 8.150 nan 0.000 0.396 302 E N 0.563 120.701 120.200 -0.102 0.000 2.331 302 E HA 0.627 4.987 4.350 0.017 0.000 0.275 302 E C -0.363 176.158 176.600 -0.132 0.000 0.895 302 E CA -0.500 55.846 56.400 -0.089 0.000 0.753 302 E CB 2.333 31.910 29.700 -0.206 0.000 1.216 302 E HN 1.043 nan 8.360 nan 0.000 0.434 303 A N 1.399 124.046 122.820 -0.289 0.000 2.322 303 A HA 0.472 4.802 4.320 0.017 0.000 0.269 303 A C 0.677 178.068 177.584 -0.322 0.000 1.094 303 A CA -0.248 51.317 52.037 -0.786 0.000 0.807 303 A CB 0.562 19.151 19.000 -0.684 0.000 1.047 303 A HN 0.373 nan 8.150 nan 0.000 0.487 304 V N 0.082 119.816 119.914 -0.299 0.000 3.058 304 V HA 0.330 4.460 4.120 0.017 0.000 0.233 304 V C 0.032 176.155 176.094 0.048 0.000 1.255 304 V CA 1.308 63.587 62.300 -0.035 0.000 1.267 304 V CB -0.660 31.229 31.823 0.111 0.000 1.049 304 V HN 1.086 nan 8.190 nan 0.000 0.486 305 F N -0.604 119.244 119.950 -0.170 0.000 2.858 305 F HA 0.726 5.262 4.527 0.016 0.000 0.319 305 F C -1.583 174.086 175.800 -0.217 0.000 1.166 305 F CA -1.841 55.999 58.000 -0.267 0.000 0.899 305 F CB 1.126 39.999 39.000 -0.212 0.000 1.332 305 F HN 0.106 nan 8.300 nan 0.000 0.461 306 Y N -0.409 119.892 120.300 0.003 0.000 2.615 306 Y HA 1.036 5.595 4.550 0.016 0.000 0.341 306 Y C -0.266 175.500 175.900 -0.224 0.000 1.089 306 Y CA -1.462 56.459 58.100 -0.300 0.000 1.049 306 Y CB 1.571 39.891 38.460 -0.234 0.000 1.296 306 Y HN 1.326 nan 8.280 nan 0.000 0.470 307 G N -0.210 108.342 108.800 -0.413 0.000 2.427 307 G HA2 0.519 4.489 3.960 0.017 0.000 0.306 307 G HA3 0.519 4.489 3.960 0.017 0.000 0.306 307 G C -1.943 172.814 174.900 -0.239 0.000 1.280 307 G CA -1.046 43.928 45.100 -0.211 0.000 0.837 307 G HN 0.745 nan 8.290 nan 0.000 0.482 308 S N -0.480 115.267 115.700 0.079 0.000 2.647 308 S HA 0.783 5.263 4.470 0.017 0.000 0.300 308 S C -0.024 174.713 174.600 0.228 0.000 1.129 308 S CA -0.003 58.280 58.200 0.139 0.000 1.029 308 S CB 1.453 64.709 63.200 0.093 0.000 1.007 308 S HN 1.483 nan 8.310 nan 0.000 0.484 309 A N 3.206 126.199 122.820 0.287 0.000 2.324 309 A HA 0.792 5.122 4.320 0.017 0.000 0.330 309 A C -0.391 177.235 177.584 0.069 0.000 1.165 309 A CA -0.729 51.423 52.037 0.191 0.000 0.813 309 A CB 0.403 19.490 19.000 0.145 0.000 1.197 309 A HN 0.824 nan 8.150 nan 0.000 0.484 310 L N 2.330 123.584 121.223 0.051 0.000 2.349 310 L HA 0.359 4.709 4.340 0.017 0.000 0.275 310 L C -0.057 176.823 176.870 0.016 0.000 1.115 310 L CA -0.058 54.796 54.840 0.023 0.000 0.820 310 L CB 0.499 42.572 42.059 0.022 0.000 1.135 310 L HN 0.604 nan 8.230 nan 0.000 0.445 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.350 4.340 0.017 0.000 0.249 311 L CA 0.000 54.844 54.840 0.007 0.000 0.813 311 L CB 0.000 42.067 42.059 0.013 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502