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 3gnd_1_Q DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.751 3.960 -0.349 0.000 0.244 10 G C 0.000 174.897 174.900 -0.006 0.000 0.946 10 G CA 0.000 45.107 45.100 0.011 0.000 0.502 11 K N 0.460 120.866 120.400 0.009 0.000 2.318 11 K HA 0.538 4.649 4.320 -0.349 0.000 0.249 11 K C -1.756 174.813 176.600 -0.052 0.000 0.942 11 K CA -0.958 55.290 56.287 -0.065 0.000 0.808 11 K CB 2.504 34.965 32.500 -0.065 0.000 1.189 11 K HN 0.051 nan 8.250 nan 0.000 0.428 12 D N 2.031 122.331 120.400 -0.168 0.000 2.454 12 D HA 0.223 4.653 4.640 -0.349 0.000 0.247 12 D C -0.493 175.706 176.300 -0.169 0.000 1.129 12 D CA -0.496 53.455 54.000 -0.082 0.000 0.877 12 D CB 0.360 41.130 40.800 -0.051 0.000 1.082 12 D HN 0.344 nan 8.370 nan 0.000 0.537 13 F N 1.845 121.796 119.950 0.002 0.000 2.797 13 F HA 0.228 4.545 4.527 -0.349 0.000 0.302 13 F C 1.478 177.280 175.800 0.003 0.000 1.130 13 F CA -0.261 57.740 58.000 0.002 0.000 1.387 13 F CB -0.091 38.910 39.000 0.001 0.000 1.107 13 F HN 0.314 nan 8.300 nan 0.000 0.577 14 R N 1.214 121.792 120.500 0.129 0.000 3.038 14 R HA -0.235 3.895 4.340 -0.349 0.000 0.242 14 R C 1.082 177.438 176.300 0.093 0.000 0.866 14 R CA 0.710 56.860 56.100 0.083 0.000 0.601 14 R CB -1.325 29.002 30.300 0.046 0.000 1.107 14 R HN 0.434 nan 8.270 nan 0.000 0.492 15 T N -2.838 111.778 114.554 0.102 0.000 3.113 15 T HA -0.088 4.053 4.350 -0.349 0.000 0.263 15 T C 0.986 175.712 174.700 0.043 0.000 1.143 15 T CA 0.910 63.053 62.100 0.071 0.000 1.090 15 T CB -0.027 68.871 68.868 0.050 0.000 0.922 15 T HN 0.583 nan 8.240 nan 0.000 0.521 16 D N 0.128 120.552 120.400 0.041 0.000 2.349 16 D HA 0.035 4.465 4.640 -0.349 0.000 0.224 16 D C 0.893 177.209 176.300 0.027 0.000 1.029 16 D CA 0.163 54.180 54.000 0.029 0.000 0.879 16 D CB -0.144 40.671 40.800 0.026 0.000 0.906 16 D HN 0.558 nan 8.370 nan 0.000 0.528 17 Q N 0.822 120.642 119.800 0.033 0.000 2.490 17 Q HA 0.340 4.470 4.340 -0.349 0.000 0.255 17 Q C -2.703 173.317 176.000 0.032 0.000 0.997 17 Q CA -1.955 53.866 55.803 0.029 0.000 0.709 17 Q CB 1.523 30.278 28.738 0.028 0.000 1.255 17 Q HN -0.060 nan 8.270 nan 0.000 0.486 18 P HA -0.030 nan 4.420 nan 0.000 0.271 18 P C -1.073 176.244 177.300 0.029 0.000 1.218 18 P CA -0.236 62.881 63.100 0.028 0.000 0.780 18 P CB 0.582 32.295 31.700 0.022 0.000 0.901 19 Q N 2.205 122.024 119.800 0.032 0.000 2.332 19 Q HA 0.136 4.266 4.340 -0.349 0.000 0.263 19 Q C -0.728 175.291 176.000 0.030 0.000 0.979 19 Q CA 0.254 56.077 55.803 0.033 0.000 0.885 19 Q CB 0.380 29.139 28.738 0.036 0.000 1.218 19 Q HN 0.297 nan 8.270 nan 0.000 0.405 20 K N 3.098 123.517 120.400 0.032 0.000 2.371 20 K HA 0.368 4.479 4.320 -0.349 0.000 0.251 20 K C -1.126 175.497 176.600 0.038 0.000 0.934 20 K CA -0.978 55.328 56.287 0.032 0.000 0.798 20 K CB 1.387 33.904 32.500 0.028 0.000 1.204 20 K HN 0.615 nan 8.250 nan 0.000 0.427 21 N N 2.124 120.848 118.700 0.040 0.000 2.513 21 N HA 0.170 4.701 4.740 -0.349 0.000 0.268 21 N C -0.353 175.189 175.510 0.054 0.000 1.180 21 N CA 0.039 53.119 53.050 0.050 0.000 0.948 21 N CB 0.515 39.031 38.487 0.048 0.000 1.083 21 N HN 0.410 nan 8.380 nan 0.000 0.455 22 I N 3.446 124.057 120.570 0.068 0.000 2.337 22 I HA 0.173 4.134 4.170 -0.349 0.000 0.291 22 I C -1.586 174.583 176.117 0.088 0.000 1.046 22 I CA -1.608 59.734 61.300 0.070 0.000 1.324 22 I CB 0.493 38.539 38.000 0.076 0.000 1.409 22 I HN 0.250 nan 8.210 nan 0.000 0.494 23 P HA 0.080 nan 4.420 nan 0.000 0.271 23 P C -0.869 176.504 177.300 0.122 0.000 1.218 23 P CA -0.167 62.982 63.100 0.082 0.000 0.780 23 P CB 0.375 32.099 31.700 0.039 0.000 0.901 24 F N 2.189 122.125 119.950 -0.024 0.000 2.361 24 F HA 0.242 4.560 4.527 -0.347 0.000 0.364 24 F C 1.364 177.135 175.800 -0.047 0.000 1.120 24 F CA -0.228 57.747 58.000 -0.042 0.000 1.102 24 F CB 0.894 39.860 39.000 -0.056 0.000 1.183 24 F HN 0.337 nan 8.300 nan 0.000 0.476 25 T N 2.946 117.251 114.554 -0.415 0.000 3.065 25 T HA 0.100 4.240 4.350 -0.349 0.000 0.252 25 T C 0.677 175.179 174.700 -0.330 0.000 1.099 25 T CA -0.173 61.762 62.100 -0.275 0.000 1.063 25 T CB -0.252 68.494 68.868 -0.203 0.000 0.948 25 T HN 0.382 nan 8.240 nan 0.000 0.506 26 L N 2.955 123.832 121.223 -0.576 0.000 2.601 26 L HA 0.181 4.312 4.340 -0.349 0.000 0.277 26 L C 0.568 177.297 176.870 -0.234 0.000 1.219 26 L CA -0.057 54.530 54.840 -0.423 0.000 0.915 26 L CB -0.057 41.717 42.059 -0.476 0.000 1.160 26 L HN 0.200 nan 8.230 nan 0.000 0.494 27 K N 5.087 125.345 120.400 -0.237 0.000 2.440 27 K HA 0.079 4.189 4.320 -0.349 0.000 0.275 27 K C 1.055 177.581 176.600 -0.122 0.000 1.082 27 K CA 0.927 57.113 56.287 -0.167 0.000 1.135 27 K CB -0.329 32.062 32.500 -0.181 0.000 0.864 27 K HN 1.024 nan 8.250 nan 0.000 0.479 28 G N 3.240 111.998 108.800 -0.071 0.000 2.203 28 G HA2 -0.286 3.465 3.960 -0.349 0.000 0.263 28 G HA3 -0.286 3.465 3.960 -0.349 0.000 0.263 28 G C 0.296 175.191 174.900 -0.009 0.000 1.012 28 G CA 0.272 45.347 45.100 -0.041 0.000 0.749 28 G HN 0.688 nan 8.290 nan 0.000 0.512 29 C N 0.285 119.607 119.300 0.038 0.000 2.849 29 C HA 0.602 4.852 4.460 -0.349 0.000 0.271 29 C C 2.074 177.179 174.990 0.192 0.000 1.519 29 C CA -0.032 59.053 59.018 0.110 0.000 1.783 29 C CB -0.127 27.732 27.740 0.197 0.000 2.869 29 C HN 0.767 nan 8.230 nan 0.000 0.527 30 G N 0.223 109.104 108.800 0.135 0.000 3.141 30 G HA2 0.394 4.144 3.960 -0.349 0.000 0.218 30 G HA3 0.394 4.144 3.960 -0.349 0.000 0.218 30 G C 0.773 175.704 174.900 0.051 0.000 1.170 30 G CA 0.840 46.030 45.100 0.150 0.000 0.769 30 G HN 0.615 nan 8.290 nan 0.000 0.546 31 A N 0.423 123.252 122.820 0.015 0.000 2.806 31 A HA 0.682 4.793 4.320 -0.349 0.000 0.266 31 A C -0.164 177.402 177.584 -0.030 0.000 0.926 31 A CA -0.359 51.673 52.037 -0.008 0.000 1.068 31 A CB 0.079 19.078 19.000 -0.001 0.000 1.189 31 A HN 0.194 nan 8.150 nan 0.000 0.481 32 L N -0.512 120.670 121.223 -0.069 0.000 2.319 32 L HA 0.483 4.613 4.340 -0.349 0.000 0.267 32 L C -0.023 176.787 176.870 -0.101 0.000 1.011 32 L CA -1.122 53.669 54.840 -0.082 0.000 0.818 32 L CB 1.515 43.513 42.059 -0.103 0.000 1.316 32 L HN 0.316 nan 8.230 nan 0.000 0.432 33 D N -0.193 120.174 120.400 -0.054 0.000 2.378 33 D HA -0.100 4.330 4.640 -0.349 0.000 0.238 33 D C 0.568 176.858 176.300 -0.017 0.000 1.180 33 D CA 0.339 54.334 54.000 -0.008 0.000 0.895 33 D CB 0.821 41.636 40.800 0.026 0.000 1.192 33 D HN 0.417 nan 8.370 nan 0.000 0.438 34 W N 2.271 123.502 121.300 -0.116 0.000 2.317 34 W HA -0.155 4.297 4.660 -0.347 0.000 0.318 34 W C 2.152 178.602 176.519 -0.115 0.000 1.227 34 W CA 2.074 59.342 57.345 -0.129 0.000 1.269 34 W CB -0.554 28.856 29.460 -0.083 0.000 1.155 34 W HN 0.564 nan 8.180 nan 0.000 0.484 35 G N 0.021 109.016 108.800 0.325 0.000 2.418 35 G HA2 -0.338 3.412 3.960 -0.349 0.000 0.217 35 G HA3 -0.338 3.412 3.960 -0.349 0.000 0.217 35 G C 1.459 176.350 174.900 -0.016 0.000 1.158 35 G CA 1.146 46.387 45.100 0.235 0.000 0.771 35 G HN 0.387 nan 8.290 nan 0.000 0.545 36 M N -0.145 119.423 119.600 -0.053 0.000 2.200 36 M HA -0.010 4.261 4.480 -0.349 0.000 0.265 36 M C 2.708 178.908 176.300 -0.166 0.000 1.066 36 M CA 1.273 56.525 55.300 -0.081 0.000 1.127 36 M CB -0.046 32.519 32.600 -0.058 0.000 1.379 36 M HN 0.241 nan 8.290 nan 0.000 0.420 37 Q N -1.049 118.548 119.800 -0.338 0.000 2.167 37 Q HA -0.169 3.961 4.340 -0.349 0.000 0.202 37 Q C 2.150 177.893 176.000 -0.428 0.000 0.970 37 Q CA 1.733 57.204 55.803 -0.553 0.000 0.855 37 Q CB -0.194 27.852 28.738 -1.152 0.000 0.911 37 Q HN 0.558 nan 8.270 nan 0.000 0.438 38 S N 0.610 115.974 115.700 -0.559 0.000 2.356 38 S HA -0.155 4.106 4.470 -0.349 0.000 0.223 38 S C 1.867 176.361 174.600 -0.176 0.000 1.032 38 S CA 1.043 58.937 58.200 -0.510 0.000 1.005 38 S CB 0.032 62.823 63.200 -0.682 0.000 0.867 38 S HN 0.287 nan 8.310 nan 0.000 0.449 39 R N 0.277 120.714 120.500 -0.104 0.000 2.081 39 R HA 0.039 4.169 4.340 -0.349 0.000 0.235 39 R C 2.382 178.689 176.300 0.011 0.000 1.131 39 R CA 1.472 57.554 56.100 -0.030 0.000 0.960 39 R CB -0.553 29.739 30.300 -0.015 0.000 0.856 39 R HN 0.416 nan 8.270 nan 0.000 0.436 40 L N 0.278 121.531 121.223 0.050 0.000 2.131 40 L HA -0.138 3.993 4.340 -0.349 0.000 0.210 40 L C 2.160 179.173 176.870 0.239 0.000 1.092 40 L CA 1.043 55.997 54.840 0.191 0.000 0.759 40 L CB -0.213 41.995 42.059 0.248 0.000 0.903 40 L HN 0.130 nan 8.230 nan 0.000 0.435 41 S N -0.723 115.073 115.700 0.160 0.000 2.453 41 S HA -0.044 4.217 4.470 -0.349 0.000 0.231 41 S C 1.951 176.592 174.600 0.068 0.000 1.005 41 S CA 0.624 58.910 58.200 0.144 0.000 0.949 41 S CB -0.101 63.165 63.200 0.109 0.000 0.774 41 S HN 0.371 nan 8.310 nan 0.000 0.510 42 R N 0.461 120.978 120.500 0.027 0.000 2.148 42 R HA 0.136 4.267 4.340 -0.349 0.000 0.223 42 R C 1.792 178.069 176.300 -0.038 0.000 1.088 42 R CA 0.906 57.003 56.100 -0.004 0.000 0.985 42 R CB -0.260 30.032 30.300 -0.014 0.000 0.880 42 R HN 0.422 nan 8.270 nan 0.000 0.451 43 I N -0.639 119.889 120.570 -0.071 0.000 2.385 43 I HA -0.066 3.895 4.170 -0.349 0.000 0.244 43 I C 0.136 176.035 176.117 -0.364 0.000 1.089 43 I CA 0.621 61.760 61.300 -0.269 0.000 1.410 43 I CB 0.177 37.925 38.000 -0.419 0.000 1.117 43 I HN -0.107 nan 8.210 nan 0.000 0.429 44 F N 2.065 122.025 119.950 0.016 0.000 2.361 44 F HA 0.261 4.576 4.527 -0.352 0.000 0.364 44 F C 0.579 176.383 175.800 0.007 0.000 1.120 44 F CA -1.000 57.007 58.000 0.011 0.000 1.102 44 F CB -0.012 38.977 39.000 -0.019 0.000 1.183 44 F HN -0.040 nan 8.300 nan 0.000 0.476 45 N N 5.758 124.563 118.700 0.174 0.000 2.315 45 N HA -0.074 4.457 4.740 -0.349 0.000 0.270 45 N C -1.709 173.845 175.510 0.072 0.000 1.329 45 N CA -0.868 52.241 53.050 0.099 0.000 0.860 45 N CB 0.950 39.492 38.487 0.092 0.000 1.095 45 N HN 0.234 nan 8.380 nan 0.000 0.487 46 P HA -0.169 nan 4.420 nan 0.000 0.216 46 P C 1.055 178.335 177.300 -0.033 0.000 1.150 46 P CA 1.426 64.510 63.100 -0.026 0.000 0.843 46 P CB 0.340 32.036 31.700 -0.007 0.000 0.787 47 K N -0.666 119.733 120.400 -0.001 0.000 1.973 47 K HA -0.072 4.038 4.320 -0.349 0.000 0.210 47 K C 2.171 178.779 176.600 0.014 0.000 1.045 47 K CA 2.322 58.612 56.287 0.005 0.000 0.937 47 K CB -1.750 30.761 32.500 0.018 0.000 0.721 47 K HN 0.300 nan 8.250 nan 0.000 0.438 48 T N -2.583 112.002 114.554 0.051 0.000 3.014 48 T HA 0.113 4.253 4.350 -0.349 0.000 0.263 48 T C 1.461 176.180 174.700 0.032 0.000 1.078 48 T CA 1.117 63.258 62.100 0.067 0.000 1.135 48 T CB -0.016 68.959 68.868 0.178 0.000 0.895 48 T HN 0.425 nan 8.240 nan 0.000 0.480 49 G N 1.233 110.057 108.800 0.040 0.000 2.148 49 G HA2 -0.226 3.525 3.960 -0.349 0.000 0.254 49 G HA3 -0.226 3.525 3.960 -0.349 0.000 0.254 49 G C -0.058 174.898 174.900 0.093 0.000 0.981 49 G CA 0.513 45.614 45.100 0.002 0.000 0.670 49 G HN 0.748 nan 8.290 nan 0.000 0.528 50 K N -1.100 119.401 120.400 0.169 0.000 2.378 50 K HA 0.827 4.937 4.320 -0.349 0.000 0.244 50 K C -0.623 176.094 176.600 0.196 0.000 1.039 50 K CA -0.431 55.953 56.287 0.161 0.000 0.863 50 K CB 2.148 34.580 32.500 -0.114 0.000 1.326 50 K HN 0.129 nan 8.250 nan 0.000 0.460 51 T N -0.061 114.516 114.554 0.038 0.000 2.956 51 T HA 0.379 4.519 4.350 -0.349 0.000 0.312 51 T C -1.785 172.880 174.700 -0.058 0.000 1.151 51 T CA -0.614 61.468 62.100 -0.029 0.000 1.024 51 T CB 1.320 69.998 68.868 -0.316 0.000 1.140 51 T HN 0.183 nan 8.240 nan 0.000 0.473 52 V N 5.783 125.722 119.914 0.042 0.000 2.328 52 V HA 0.511 4.422 4.120 -0.349 0.000 0.278 52 V C 0.086 176.205 176.094 0.042 0.000 1.021 52 V CA -0.623 61.699 62.300 0.036 0.000 0.838 52 V CB 1.139 33.020 31.823 0.098 0.000 0.999 52 V HN 0.890 nan 8.190 nan 0.000 0.447 53 M N 5.606 125.219 119.600 0.020 0.000 2.205 53 M HA 0.534 4.805 4.480 -0.349 0.000 0.344 53 M C -1.164 175.200 176.300 0.107 0.000 1.085 53 M CA -0.973 54.347 55.300 0.034 0.000 1.001 53 M CB 1.512 34.097 32.600 -0.024 0.000 1.626 53 M HN 0.573 nan 8.290 nan 0.000 0.442 54 L N 5.603 126.936 121.223 0.184 0.000 2.268 54 L HA 0.597 4.728 4.340 -0.349 0.000 0.289 54 L C -0.713 176.407 176.870 0.417 0.000 1.064 54 L CA 0.123 55.151 54.840 0.314 0.000 0.824 54 L CB 0.679 42.973 42.059 0.392 0.000 1.202 54 L HN 0.725 nan 8.230 nan 0.000 0.433 55 A N 5.771 128.836 122.820 0.408 0.000 2.260 55 A HA 0.603 4.714 4.320 -0.349 0.000 0.314 55 A C -0.447 177.546 177.584 0.682 0.000 1.257 55 A CA -0.482 51.769 52.037 0.357 0.000 0.871 55 A CB -0.242 18.896 19.000 0.230 0.000 1.166 55 A HN 0.783 nan 8.150 nan 0.000 0.522 56 F N 1.290 121.450 119.950 0.351 0.000 2.677 56 F HA 0.292 4.608 4.527 -0.351 0.000 0.388 56 F C 0.405 176.387 175.800 0.302 0.000 1.400 56 F CA -0.835 57.394 58.000 0.381 0.000 1.162 56 F CB 0.485 39.590 39.000 0.174 0.000 1.135 56 F HN 0.430 nan 8.300 nan 0.000 0.516 57 D N -0.910 119.568 120.400 0.130 0.000 2.339 57 D HA -0.106 4.324 4.640 -0.349 0.000 0.217 57 D C 1.374 177.827 176.300 0.255 0.000 1.050 57 D CA 0.268 54.325 54.000 0.095 0.000 0.856 57 D CB -0.769 40.033 40.800 0.003 0.000 0.922 57 D HN 0.513 nan 8.370 nan 0.000 0.518 58 H N 1.167 120.349 119.070 0.186 0.000 2.394 58 H HA -0.116 4.230 4.556 -0.350 0.000 0.297 58 H C 2.133 177.350 175.328 -0.186 0.000 1.113 58 H CA 1.524 57.593 56.048 0.036 0.000 1.277 58 H CB -0.405 29.392 29.762 0.059 0.000 1.370 58 H HN 0.380 nan 8.280 nan 0.000 0.506 59 G N 1.194 110.039 108.800 0.075 0.000 2.501 59 G HA2 -0.288 3.463 3.960 -0.349 0.000 0.220 59 G HA3 -0.288 3.463 3.960 -0.349 0.000 0.220 59 G C 1.506 176.397 174.900 -0.016 0.000 1.114 59 G CA 0.755 45.842 45.100 -0.021 0.000 0.757 59 G HN 0.673 nan 8.290 nan 0.000 0.559 60 Y N 0.656 120.980 120.300 0.041 0.000 2.403 60 Y HA 0.052 4.392 4.550 -0.350 0.000 0.291 60 Y C 1.721 177.742 175.900 0.201 0.000 1.143 60 Y CA 1.059 59.230 58.100 0.118 0.000 1.257 60 Y CB -0.473 38.076 38.460 0.148 0.000 0.984 60 Y HN 0.298 nan 8.280 nan 0.000 0.550 61 F N -1.705 117.987 119.950 -0.429 0.000 2.915 61 F HA 0.436 4.753 4.527 -0.350 0.000 0.347 61 F C 1.044 176.748 175.800 -0.159 0.000 1.104 61 F CA -0.531 57.299 58.000 -0.284 0.000 1.126 61 F CB -0.137 38.609 39.000 -0.422 0.000 1.145 61 F HN -0.043 nan 8.300 nan 0.000 0.541 62 Q N 1.459 120.804 119.800 -0.758 0.000 2.246 62 Q HA 0.407 4.538 4.340 -0.349 0.000 0.222 62 Q C 1.285 177.150 176.000 -0.225 0.000 0.851 62 Q CA 0.165 55.653 55.803 -0.524 0.000 0.945 62 Q CB 1.254 29.599 28.738 -0.655 0.000 1.122 62 Q HN 0.578 nan 8.270 nan 0.000 0.508 63 G N 2.475 111.185 108.800 -0.150 0.000 2.601 63 G HA2 -0.256 3.494 3.960 -0.349 0.000 0.261 63 G HA3 -0.256 3.494 3.960 -0.349 0.000 0.261 63 G C -2.473 172.387 174.900 -0.067 0.000 1.289 63 G CA -0.713 44.344 45.100 -0.070 0.000 0.920 63 G HN 0.141 nan 8.290 nan 0.000 0.571 64 P HA 0.344 nan 4.420 nan 0.000 0.263 64 P C 0.336 177.603 177.300 -0.056 0.000 1.601 64 P CA 0.429 63.502 63.100 -0.045 0.000 1.161 64 P CB 0.560 32.241 31.700 -0.032 0.000 1.730 65 T N 2.361 116.873 114.554 -0.070 0.000 2.900 65 T HA 0.097 4.238 4.350 -0.349 0.000 0.307 65 T C 0.282 174.949 174.700 -0.056 0.000 1.065 65 T CA 0.043 62.105 62.100 -0.062 0.000 1.105 65 T CB -0.063 68.767 68.868 -0.062 0.000 0.979 65 T HN 0.164 nan 8.240 nan 0.000 0.544 66 T N 3.622 118.168 114.554 -0.014 0.000 2.871 66 T HA 0.398 4.539 4.350 -0.349 0.000 0.296 66 T C 1.458 176.178 174.700 0.034 0.000 0.998 66 T CA 0.907 63.012 62.100 0.008 0.000 1.162 66 T CB 0.018 68.906 68.868 0.033 0.000 0.947 66 T HN 1.106 nan 8.240 nan 0.000 0.536 67 G N 2.748 111.543 108.800 -0.008 0.000 2.234 67 G HA2 -0.218 3.532 3.960 -0.349 0.000 0.235 67 G HA3 -0.218 3.532 3.960 -0.349 0.000 0.235 67 G C 0.535 175.255 174.900 -0.300 0.000 0.997 67 G CA 0.000 45.092 45.100 -0.014 0.000 0.623 67 G HN 0.663 nan 8.290 nan 0.000 0.514 68 L N 0.478 121.502 121.223 -0.331 0.000 3.066 68 L HA 0.383 4.513 4.340 -0.349 0.000 0.265 68 L C 1.801 178.575 176.870 -0.159 0.000 1.232 68 L CA -0.036 54.599 54.840 -0.341 0.000 1.031 68 L CB 0.558 42.384 42.059 -0.387 0.000 1.379 68 L HN 0.104 nan 8.230 nan 0.000 0.563 69 E N 0.728 120.859 120.200 -0.115 0.000 2.077 69 E HA -0.051 4.090 4.350 -0.349 0.000 0.193 69 E C 0.587 177.151 176.600 -0.060 0.000 0.989 69 E CA 1.038 57.396 56.400 -0.069 0.000 0.800 69 E CB 0.182 29.851 29.700 -0.052 0.000 0.746 69 E HN 0.120 nan 8.360 nan 0.000 0.452 70 R N 0.917 121.371 120.500 -0.077 0.000 2.564 70 R HA 0.203 4.333 4.340 -0.349 0.000 0.282 70 R C 0.479 176.725 176.300 -0.091 0.000 1.573 70 R CA -0.198 55.863 56.100 -0.064 0.000 1.588 70 R CB 0.337 30.604 30.300 -0.054 0.000 1.154 70 R HN 0.123 nan 8.270 nan 0.000 0.606 71 I N 1.341 121.863 120.570 -0.079 0.000 2.185 71 I HA -0.336 3.624 4.170 -0.349 0.000 0.246 71 I C 1.876 177.930 176.117 -0.104 0.000 1.088 71 I CA 1.756 62.993 61.300 -0.106 0.000 1.347 71 I CB -0.612 37.398 38.000 0.016 0.000 1.041 71 I HN 0.419 nan 8.210 nan 0.000 0.415 72 D N 0.526 120.903 120.400 -0.038 0.000 2.263 72 D HA -0.174 4.256 4.640 -0.349 0.000 0.208 72 D C 2.012 178.271 176.300 -0.067 0.000 0.971 72 D CA 1.239 55.227 54.000 -0.020 0.000 0.867 72 D CB -0.267 40.538 40.800 0.008 0.000 0.929 72 D HN 0.416 nan 8.370 nan 0.000 0.492 73 I N -0.241 120.275 120.570 -0.089 0.000 3.136 73 I HA -0.038 3.923 4.170 -0.349 0.000 0.262 73 I C 1.717 177.756 176.117 -0.130 0.000 1.132 73 I CA 0.064 61.309 61.300 -0.092 0.000 1.450 73 I CB 0.018 37.978 38.000 -0.065 0.000 1.315 73 I HN -0.185 nan 8.210 nan 0.000 0.460 74 N N 1.006 119.620 118.700 -0.142 0.000 2.250 74 N HA -0.003 4.527 4.740 -0.349 0.000 0.181 74 N C 1.676 177.051 175.510 -0.225 0.000 1.017 74 N CA 1.243 54.203 53.050 -0.150 0.000 0.866 74 N CB 0.071 38.485 38.487 -0.121 0.000 0.985 74 N HN 0.188 nan 8.380 nan 0.000 0.429 75 I N 0.590 120.961 120.570 -0.332 0.000 2.703 75 I HA 0.135 4.096 4.170 -0.349 0.000 0.259 75 I C 2.146 177.689 176.117 -0.957 0.000 1.151 75 I CA 0.212 61.191 61.300 -0.534 0.000 1.470 75 I CB -1.488 36.140 38.000 -0.621 0.000 1.112 75 I HN -0.057 nan 8.210 nan 0.000 0.437 76 A N 2.446 124.784 122.820 -0.803 0.000 1.903 76 A HA -0.153 3.957 4.320 -0.349 0.000 0.219 76 A C -0.134 176.965 177.584 -0.808 0.000 1.191 76 A CA 2.010 53.460 52.037 -0.977 0.000 0.638 76 A CB -2.112 16.710 19.000 -0.297 0.000 0.823 76 A HN 0.301 nan 8.150 nan 0.000 0.451 77 P HA 0.027 nan 4.420 nan 0.000 0.242 77 P C 0.909 178.145 177.300 -0.106 0.000 1.197 77 P CA 0.566 63.552 63.100 -0.190 0.000 0.765 77 P CB 0.000 31.637 31.700 -0.106 0.000 0.936 78 L N -3.354 117.716 121.223 -0.256 0.000 2.416 78 L HA 0.066 4.197 4.340 -0.349 0.000 0.216 78 L C 1.808 178.729 176.870 0.083 0.000 1.098 78 L CA 0.287 55.115 54.840 -0.020 0.000 0.840 78 L CB -0.694 41.324 42.059 -0.069 0.000 0.981 78 L HN -0.104 nan 8.230 nan 0.000 0.462 79 F N 1.772 121.739 119.950 0.027 0.000 2.065 79 F HA -0.292 4.025 4.527 -0.350 0.000 0.298 79 F C 2.610 178.412 175.800 0.003 0.000 1.112 79 F CA 1.693 59.706 58.000 0.022 0.000 1.212 79 F CB -1.120 37.882 39.000 0.003 0.000 0.975 79 F HN 0.287 nan 8.300 nan 0.000 0.476 80 E N -0.749 119.512 120.200 0.101 0.000 2.209 80 E HA -0.234 3.907 4.350 -0.349 0.000 0.196 80 E C 1.348 177.846 176.600 -0.169 0.000 0.993 80 E CA 1.795 58.140 56.400 -0.093 0.000 0.819 80 E CB -0.825 28.725 29.700 -0.250 0.000 0.745 80 E HN 0.527 nan 8.360 nan 0.000 0.477 81 H N 0.588 119.714 119.070 0.094 0.000 2.533 81 H HA 0.408 4.755 4.556 -0.348 0.000 0.271 81 H C 0.276 175.664 175.328 0.100 0.000 1.000 81 H CA 0.560 56.658 56.048 0.083 0.000 1.149 81 H CB 0.209 30.012 29.762 0.069 0.000 1.375 81 H HN 0.226 nan 8.280 nan 0.000 0.582 82 A N 0.542 123.475 122.820 0.188 0.000 2.340 82 A HA 0.272 4.383 4.320 -0.349 0.000 0.331 82 A C 0.395 178.047 177.584 0.112 0.000 1.140 82 A CA -0.696 51.444 52.037 0.170 0.000 0.801 82 A CB 1.281 20.410 19.000 0.216 0.000 1.234 82 A HN -0.020 nan 8.150 nan 0.000 0.469 83 D N -0.166 120.291 120.400 0.094 0.000 2.123 83 D HA 0.063 4.493 4.640 -0.349 0.000 0.200 83 D C 0.561 176.874 176.300 0.021 0.000 0.976 83 D CA 2.001 56.029 54.000 0.048 0.000 0.831 83 D CB 0.203 41.036 40.800 0.055 0.000 0.974 83 D HN 0.395 nan 8.370 nan 0.000 0.469 84 V N 0.190 120.120 119.914 0.027 0.000 3.012 84 V HA 0.374 4.285 4.120 -0.349 0.000 0.307 84 V C -1.690 174.439 176.094 0.057 0.000 1.166 84 V CA -0.916 61.386 62.300 0.003 0.000 0.974 84 V CB 2.020 33.799 31.823 -0.073 0.000 1.040 84 V HN -0.081 nan 8.190 nan 0.000 0.428 85 L N 6.029 127.281 121.223 0.048 0.000 2.307 85 L HA 0.644 4.775 4.340 -0.349 0.000 0.282 85 L C -0.199 176.637 176.870 -0.057 0.000 1.051 85 L CA -0.424 54.481 54.840 0.107 0.000 0.804 85 L CB 1.628 43.747 42.059 0.099 0.000 1.197 85 L HN 0.779 nan 8.230 nan 0.000 0.431 86 M N 5.199 124.711 119.600 -0.147 0.000 2.190 86 M HA 0.621 4.891 4.480 -0.349 0.000 0.312 86 M C -0.750 175.197 176.300 -0.589 0.000 0.990 86 M CA -0.147 54.991 55.300 -0.271 0.000 0.927 86 M CB 1.248 33.760 32.600 -0.147 0.000 1.571 86 M HN 0.929 nan 8.290 nan 0.000 0.427 87 C N 0.405 119.412 119.300 -0.489 0.000 3.253 87 C HA 0.847 5.097 4.460 -0.349 0.000 0.362 87 C C 0.175 175.020 174.990 -0.243 0.000 1.487 87 C CA -0.135 58.578 59.018 -0.508 0.000 1.179 87 C CB 1.184 28.402 27.740 -0.871 0.000 1.660 87 C HN 0.981 nan 8.230 nan 0.000 0.438 88 T N -1.117 113.352 114.554 -0.141 0.000 2.847 88 T HA 0.447 4.588 4.350 -0.349 0.000 0.279 88 T C 1.109 175.776 174.700 -0.055 0.000 0.984 88 T CA 0.053 62.107 62.100 -0.077 0.000 0.988 88 T CB 0.813 69.678 68.868 -0.005 0.000 1.040 88 T HN 1.154 nan 8.240 nan 0.000 0.528 89 R N 0.290 120.764 120.500 -0.043 0.000 2.189 89 R HA 0.101 4.232 4.340 -0.349 0.000 0.218 89 R C 2.147 178.445 176.300 -0.003 0.000 1.074 89 R CA 1.100 57.183 56.100 -0.028 0.000 0.991 89 R CB -1.073 29.210 30.300 -0.027 0.000 0.883 89 R HN 0.704 nan 8.270 nan 0.000 0.457 90 G N 2.130 110.937 108.800 0.011 0.000 2.434 90 G HA2 -0.145 3.605 3.960 -0.349 0.000 0.214 90 G HA3 -0.145 3.605 3.960 -0.349 0.000 0.214 90 G C 1.453 176.378 174.900 0.042 0.000 1.202 90 G CA 0.555 45.672 45.100 0.029 0.000 0.788 90 G HN 0.121 nan 8.290 nan 0.000 0.539 91 I N 0.591 121.196 120.570 0.059 0.000 2.226 91 I HA -0.083 3.878 4.170 -0.349 0.000 0.245 91 I C 2.714 178.887 176.117 0.094 0.000 1.100 91 I CA 0.717 62.077 61.300 0.101 0.000 1.374 91 I CB -1.062 37.036 38.000 0.164 0.000 1.057 91 I HN 0.116 nan 8.210 nan 0.000 0.413 92 L N 1.043 122.294 121.223 0.047 0.000 1.990 92 L HA -0.230 3.900 4.340 -0.349 0.000 0.213 92 L C 2.767 179.649 176.870 0.019 0.000 1.072 92 L CA 1.967 56.818 54.840 0.018 0.000 0.755 92 L CB -0.560 41.483 42.059 -0.026 0.000 0.889 92 L HN 0.127 nan 8.230 nan 0.000 0.432 93 R N -1.067 119.444 120.500 0.017 0.000 2.073 93 R HA -0.087 4.044 4.340 -0.349 0.000 0.229 93 R C 2.407 178.723 176.300 0.027 0.000 1.120 93 R CA 1.442 57.551 56.100 0.015 0.000 0.967 93 R CB -0.398 29.908 30.300 0.011 0.000 0.862 93 R HN 0.649 nan 8.270 nan 0.000 0.436 94 S N 0.122 115.846 115.700 0.039 0.000 2.362 94 S HA -0.073 4.187 4.470 -0.349 0.000 0.221 94 S C 1.891 176.524 174.600 0.054 0.000 1.032 94 S CA 1.163 59.389 58.200 0.043 0.000 0.973 94 S CB -0.055 63.172 63.200 0.045 0.000 0.849 94 S HN 0.249 nan 8.310 nan 0.000 0.465 95 V N -1.926 118.035 119.914 0.078 0.000 3.382 95 V HA 0.533 4.443 4.120 -0.349 0.000 0.296 95 V C -0.025 176.154 176.094 0.142 0.000 1.529 95 V CA -0.547 61.813 62.300 0.100 0.000 1.048 95 V CB 0.258 32.144 31.823 0.105 0.000 0.878 95 V HN 0.245 nan 8.190 nan 0.000 0.442 96 V N 3.839 123.817 119.914 0.107 0.000 2.368 96 V HA 0.427 4.338 4.120 -0.349 0.000 0.266 96 V C -2.275 173.825 176.094 0.010 0.000 1.045 96 V CA -1.432 60.888 62.300 0.034 0.000 0.899 96 V CB 0.767 32.533 31.823 -0.094 0.000 1.006 96 V HN 0.352 nan 8.190 nan 0.000 0.470 97 P HA 0.208 nan 4.420 nan 0.000 0.271 97 P C -2.068 175.229 177.300 -0.006 0.000 1.226 97 P CA -1.393 61.728 63.100 0.034 0.000 0.765 97 P CB 0.379 32.119 31.700 0.068 0.000 0.835 98 P HA -0.212 nan 4.420 nan 0.000 0.217 98 P C 1.100 178.394 177.300 -0.011 0.000 1.148 98 P CA 1.533 64.623 63.100 -0.017 0.000 0.828 98 P CB -0.281 31.415 31.700 -0.007 0.000 0.783 99 A N -1.148 121.675 122.820 0.004 0.000 2.216 99 A HA -0.109 4.001 4.320 -0.349 0.000 0.214 99 A C 1.989 179.582 177.584 0.014 0.000 1.160 99 A CA 1.543 53.586 52.037 0.010 0.000 0.725 99 A CB -1.677 17.334 19.000 0.018 0.000 0.784 99 A HN 0.161 nan 8.150 nan 0.000 0.472 100 T N 0.475 115.034 114.554 0.009 0.000 2.897 100 T HA -0.149 3.991 4.350 -0.349 0.000 0.271 100 T C 1.060 175.760 174.700 -0.000 0.000 1.084 100 T CA 1.169 63.278 62.100 0.015 0.000 1.123 100 T CB -0.448 68.392 68.868 -0.045 0.000 0.865 100 T HN 0.680 nan 8.240 nan 0.000 0.496 101 N N 1.023 119.716 118.700 -0.012 0.000 2.714 101 N HA -0.171 4.360 4.740 -0.349 0.000 0.252 101 N C -0.541 174.963 175.510 -0.011 0.000 1.014 101 N CA 0.469 53.514 53.050 -0.009 0.000 0.735 101 N CB -0.655 37.833 38.487 0.000 0.000 0.924 101 N HN 0.271 nan 8.380 nan 0.000 0.540 102 R N 0.218 120.703 120.500 -0.026 0.000 2.628 102 R HA 0.618 4.748 4.340 -0.349 0.000 0.288 102 R C -2.463 173.817 176.300 -0.034 0.000 0.980 102 R CA -1.911 54.176 56.100 -0.021 0.000 0.891 102 R CB 1.067 31.358 30.300 -0.014 0.000 1.188 102 R HN -0.008 nan 8.270 nan 0.000 0.450 103 P HA 0.093 nan 4.420 nan 0.000 0.268 103 P C -0.864 176.406 177.300 -0.051 0.000 1.205 103 P CA -0.351 62.725 63.100 -0.039 0.000 0.771 103 P CB 0.690 32.365 31.700 -0.042 0.000 0.858 104 V N 0.750 120.628 119.914 -0.060 0.000 2.815 104 V HA 0.682 4.593 4.120 -0.349 0.000 0.314 104 V C -0.569 175.475 176.094 -0.083 0.000 1.064 104 V CA -0.965 61.288 62.300 -0.078 0.000 0.952 104 V CB 2.262 34.032 31.823 -0.088 0.000 1.020 104 V HN 0.200 nan 8.190 nan 0.000 0.439 105 V N 4.675 124.528 119.914 -0.101 0.000 2.407 105 V HA 0.442 4.353 4.120 -0.349 0.000 0.291 105 V C -0.100 175.922 176.094 -0.121 0.000 1.018 105 V CA -0.414 61.826 62.300 -0.100 0.000 0.842 105 V CB 1.403 33.166 31.823 -0.100 0.000 0.996 105 V HN 0.824 nan 8.190 nan 0.000 0.426 106 L N 4.463 125.621 121.223 -0.108 0.000 2.305 106 L HA 0.509 4.639 4.340 -0.349 0.000 0.281 106 L C 0.650 177.437 176.870 -0.139 0.000 1.085 106 L CA -0.619 54.148 54.840 -0.121 0.000 0.813 106 L CB 1.032 43.034 42.059 -0.095 0.000 1.157 106 L HN 0.603 nan 8.230 nan 0.000 0.436 107 R N 3.601 123.998 120.500 -0.172 0.000 2.446 107 R HA 0.137 4.267 4.340 -0.349 0.000 0.314 107 R C 0.039 176.211 176.300 -0.214 0.000 1.003 107 R CA 0.420 56.381 56.100 -0.231 0.000 1.018 107 R CB 0.517 30.635 30.300 -0.303 0.000 0.945 107 R HN 0.661 nan 8.270 nan 0.000 0.419 108 A N 3.424 126.125 122.820 -0.197 0.000 2.637 108 A HA 0.308 4.419 4.320 -0.349 0.000 0.293 108 A C -0.492 177.003 177.584 -0.148 0.000 1.216 108 A CA 0.125 52.076 52.037 -0.145 0.000 0.956 108 A CB -0.182 18.759 19.000 -0.098 0.000 1.174 108 A HN 0.797 nan 8.150 nan 0.000 0.525 109 S N -2.058 113.502 115.700 -0.234 0.000 2.697 109 S HA 0.963 5.223 4.470 -0.349 0.000 0.289 109 S C 0.013 174.487 174.600 -0.210 0.000 1.149 109 S CA -0.210 57.889 58.200 -0.169 0.000 0.850 109 S CB 1.742 64.876 63.200 -0.110 0.000 1.151 109 S HN 1.722 nan 8.310 nan 0.000 0.491 110 G N -0.655 108.150 108.800 0.008 0.000 2.367 110 G HA2 0.579 4.330 3.960 -0.349 0.000 0.272 110 G HA3 0.579 4.330 3.960 -0.349 0.000 0.272 110 G C 0.062 175.044 174.900 0.137 0.000 1.271 110 G CA 0.486 45.706 45.100 0.200 0.000 0.893 110 G HN 2.207 nan 8.290 nan 0.000 0.485 111 A N -1.111 121.793 122.820 0.139 0.000 3.080 111 A HA -0.072 4.038 4.320 -0.349 0.000 0.254 111 A C 0.497 178.104 177.584 0.038 0.000 1.277 111 A CA 2.133 54.209 52.037 0.065 0.000 1.065 111 A CB -2.467 16.544 19.000 0.018 0.000 1.160 111 A HN 2.552 nan 8.150 nan 0.000 0.886 112 N N -0.019 118.731 118.700 0.083 0.000 2.531 112 N HA 0.833 5.364 4.740 -0.349 0.000 0.290 112 N C -0.363 175.213 175.510 0.111 0.000 1.257 112 N CA 0.146 53.212 53.050 0.027 0.000 0.863 112 N CB 1.567 40.018 38.487 -0.060 0.000 1.320 112 N HN 1.335 nan 8.380 nan 0.000 0.538 113 S N -2.038 113.724 115.700 0.104 0.000 2.615 113 S HA 0.329 4.589 4.470 -0.349 0.000 0.269 113 S C 0.787 175.501 174.600 0.189 0.000 1.161 113 S CA -0.819 57.488 58.200 0.179 0.000 0.817 113 S CB 0.024 63.282 63.200 0.097 0.000 1.131 113 S HN 0.655 nan 8.310 nan 0.000 0.467 114 I N -0.760 119.926 120.570 0.193 0.000 3.176 114 I HA 0.175 4.136 4.170 -0.349 0.000 0.275 114 I C 1.022 177.188 176.117 0.081 0.000 1.298 114 I CA 0.742 62.133 61.300 0.152 0.000 1.445 114 I CB -0.593 37.465 38.000 0.096 0.000 1.075 114 I HN 0.522 nan 8.210 nan 0.000 0.482 115 L N 0.967 122.228 121.223 0.062 0.000 2.592 115 L HA 0.403 4.534 4.340 -0.349 0.000 0.227 115 L C 1.193 178.083 176.870 0.034 0.000 1.127 115 L CA 0.116 54.980 54.840 0.040 0.000 0.884 115 L CB -0.150 41.928 42.059 0.031 0.000 1.065 115 L HN 0.448 nan 8.230 nan 0.000 0.457 116 A N -0.469 122.371 122.820 0.034 0.000 2.681 116 A HA 0.471 4.582 4.320 -0.349 0.000 0.278 116 A C -0.879 176.710 177.584 0.008 0.000 1.272 116 A CA -0.437 51.611 52.037 0.019 0.000 0.750 116 A CB 0.639 19.644 19.000 0.008 0.000 1.351 116 A HN 0.002 nan 8.150 nan 0.000 0.514 117 E N -0.093 120.108 120.200 0.002 0.000 2.351 117 E HA 0.178 4.318 4.350 -0.349 0.000 0.266 117 E C 0.547 177.090 176.600 -0.095 0.000 1.031 117 E CA -0.098 56.300 56.400 -0.003 0.000 0.911 117 E CB 0.569 30.330 29.700 0.102 0.000 0.986 117 E HN 0.589 nan 8.360 nan 0.000 0.446 118 L N 3.993 125.138 121.223 -0.130 0.000 2.141 118 L HA -0.106 4.024 4.340 -0.349 0.000 0.209 118 L C 1.735 178.289 176.870 -0.526 0.000 1.094 118 L CA 2.245 56.936 54.840 -0.249 0.000 0.763 118 L CB -0.421 41.533 42.059 -0.175 0.000 0.908 118 L HN 0.657 nan 8.230 nan 0.000 0.437 119 S N -1.481 113.847 115.700 -0.620 0.000 2.603 119 S HA 0.023 4.283 4.470 -0.349 0.000 0.220 119 S C 1.089 175.417 174.600 -0.453 0.000 0.967 119 S CA -0.012 57.537 58.200 -1.085 0.000 0.920 119 S CB -0.917 61.868 63.200 -0.691 0.000 0.773 119 S HN 0.491 nan 8.310 nan 0.000 0.529 120 N N 3.011 121.456 118.700 -0.424 0.000 3.245 120 N HA 0.163 4.693 4.740 -0.349 0.000 0.296 120 N C -0.852 174.461 175.510 -0.328 0.000 1.254 120 N CA 0.015 52.666 53.050 -0.666 0.000 1.190 120 N CB -0.230 37.749 38.487 -0.846 0.000 1.460 120 N HN 0.553 nan 8.380 nan 0.000 0.538 121 E N 0.117 120.228 120.200 -0.148 0.000 2.202 121 E HA 0.668 4.808 4.350 -0.349 0.000 0.272 121 E C -0.785 175.808 176.600 -0.011 0.000 0.951 121 E CA -0.963 55.431 56.400 -0.010 0.000 0.813 121 E CB 1.663 31.442 29.700 0.132 0.000 1.151 121 E HN 0.429 nan 8.360 nan 0.000 0.398 122 A N 1.797 124.614 122.820 -0.005 0.000 2.346 122 A HA 0.536 4.646 4.320 -0.349 0.000 0.313 122 A C -0.531 177.049 177.584 -0.007 0.000 1.140 122 A CA -0.688 51.345 52.037 -0.006 0.000 0.826 122 A CB 1.057 20.050 19.000 -0.012 0.000 1.332 122 A HN 0.393 nan 8.150 nan 0.000 0.457 123 V N 0.904 120.811 119.914 -0.012 0.000 2.585 123 V HA 0.313 4.223 4.120 -0.349 0.000 0.296 123 V C 1.258 177.337 176.094 -0.026 0.000 1.035 123 V CA 1.012 63.297 62.300 -0.025 0.000 1.084 123 V CB 0.854 32.663 31.823 -0.024 0.000 0.953 123 V HN 1.118 nan 8.190 nan 0.000 0.483 124 A N 5.694 128.488 122.820 -0.043 0.000 2.348 124 A HA 0.595 4.705 4.320 -0.349 0.000 0.224 124 A C 0.151 177.714 177.584 -0.034 0.000 1.227 124 A CA 0.239 52.255 52.037 -0.036 0.000 0.885 124 A CB -0.017 18.949 19.000 -0.056 0.000 0.933 124 A HN 0.988 nan 8.150 nan 0.000 0.506 125 L N -3.120 118.080 121.223 -0.038 0.000 2.591 125 L HA 0.634 4.765 4.340 -0.349 0.000 0.257 125 L C -0.412 176.441 176.870 -0.029 0.000 0.935 125 L CA -0.693 54.128 54.840 -0.032 0.000 0.873 125 L CB 0.829 42.865 42.059 -0.039 0.000 1.397 125 L HN 0.093 nan 8.230 nan 0.000 0.414 126 S N 1.897 117.584 115.700 -0.021 0.000 2.585 126 S HA 0.377 4.637 4.470 -0.349 0.000 0.273 126 S C 1.058 175.646 174.600 -0.020 0.000 1.339 126 S CA -0.047 58.142 58.200 -0.018 0.000 1.028 126 S CB 0.938 64.131 63.200 -0.012 0.000 0.906 126 S HN 0.934 nan 8.310 nan 0.000 0.528 127 M N 1.524 121.113 119.600 -0.018 0.000 2.159 127 M HA -0.057 4.214 4.480 -0.349 0.000 0.263 127 M C 1.475 177.767 176.300 -0.014 0.000 1.063 127 M CA 1.936 57.226 55.300 -0.018 0.000 1.110 127 M CB -1.356 31.235 32.600 -0.015 0.000 1.374 127 M HN 0.989 nan 8.290 nan 0.000 0.411 128 D N -0.180 120.214 120.400 -0.012 0.000 2.160 128 D HA -0.273 4.157 4.640 -0.349 0.000 0.189 128 D C 1.598 177.892 176.300 -0.011 0.000 1.003 128 D CA 2.215 56.209 54.000 -0.009 0.000 0.846 128 D CB -0.353 40.442 40.800 -0.008 0.000 0.949 128 D HN 0.519 nan 8.370 nan 0.000 0.446 129 D N -1.372 119.021 120.400 -0.013 0.000 2.269 129 D HA 0.064 4.495 4.640 -0.349 0.000 0.208 129 D C 1.834 178.123 176.300 -0.018 0.000 0.963 129 D CA 1.107 55.098 54.000 -0.014 0.000 0.864 129 D CB -0.263 40.528 40.800 -0.015 0.000 0.936 129 D HN 0.304 nan 8.370 nan 0.000 0.505 130 A N -0.304 122.503 122.820 -0.022 0.000 1.898 130 A HA -0.088 4.023 4.320 -0.349 0.000 0.216 130 A C 2.416 179.988 177.584 -0.020 0.000 1.181 130 A CA 1.225 53.247 52.037 -0.026 0.000 0.620 130 A CB -0.652 18.330 19.000 -0.030 0.000 0.819 130 A HN 0.177 nan 8.150 nan 0.000 0.442 131 V N 0.016 119.921 119.914 -0.014 0.000 2.358 131 V HA -0.231 3.679 4.120 -0.349 0.000 0.246 131 V C 2.609 178.699 176.094 -0.008 0.000 1.047 131 V CA 2.161 64.456 62.300 -0.008 0.000 1.035 131 V CB -0.796 31.024 31.823 -0.005 0.000 0.658 131 V HN 0.666 nan 8.190 nan 0.000 0.452 132 R N -0.177 120.318 120.500 -0.009 0.000 2.139 132 R HA -0.147 3.983 4.340 -0.349 0.000 0.243 132 R C 1.927 178.222 176.300 -0.010 0.000 1.145 132 R CA 1.584 57.679 56.100 -0.008 0.000 0.976 132 R CB -0.208 30.088 30.300 -0.008 0.000 0.866 132 R HN 0.455 nan 8.270 nan 0.000 0.449 133 L N 0.612 121.826 121.223 -0.014 0.000 2.592 133 L HA 0.060 4.191 4.340 -0.349 0.000 0.227 133 L C 0.236 177.094 176.870 -0.020 0.000 1.127 133 L CA -0.077 54.752 54.840 -0.019 0.000 0.884 133 L CB -0.116 41.927 42.059 -0.026 0.000 1.065 133 L HN 0.328 nan 8.230 nan 0.000 0.457 134 N N 0.192 118.884 118.700 -0.014 0.000 2.740 134 N HA -0.181 4.349 4.740 -0.349 0.000 0.248 134 N C -0.210 175.289 175.510 -0.018 0.000 1.062 134 N CA 0.570 53.614 53.050 -0.011 0.000 0.704 134 N CB -1.061 37.421 38.487 -0.008 0.000 0.968 134 N HN 0.167 nan 8.380 nan 0.000 0.547 135 S N -0.599 115.087 115.700 -0.024 0.000 2.593 135 S HA 0.153 4.414 4.470 -0.349 0.000 0.269 135 S C 1.443 176.027 174.600 -0.026 0.000 1.334 135 S CA -0.138 58.043 58.200 -0.033 0.000 1.015 135 S CB 1.174 64.351 63.200 -0.039 0.000 0.912 135 S HN 0.490 nan 8.310 nan 0.000 0.541 136 C N 1.485 120.765 119.300 -0.034 0.000 2.590 136 C HA 0.615 4.865 4.460 -0.349 0.000 0.272 136 C C 1.144 176.118 174.990 -0.026 0.000 1.338 136 C CA 0.276 59.276 59.018 -0.029 0.000 1.746 136 C CB -1.379 26.337 27.740 -0.040 0.000 2.020 136 C HN 0.904 nan 8.230 nan 0.000 0.531 137 A N -0.360 122.438 122.820 -0.036 0.000 2.567 137 A HA 0.604 4.714 4.320 -0.349 0.000 0.291 137 A C -1.249 176.306 177.584 -0.048 0.000 1.048 137 A CA -0.116 51.901 52.037 -0.032 0.000 0.661 137 A CB 0.426 19.412 19.000 -0.024 0.000 1.288 137 A HN 0.646 nan 8.150 nan 0.000 0.424 138 V N -1.873 118.013 119.914 -0.046 0.000 2.628 138 V HA 0.995 4.905 4.120 -0.349 0.000 0.306 138 V C 0.043 176.097 176.094 -0.066 0.000 1.045 138 V CA -0.182 62.082 62.300 -0.061 0.000 0.905 138 V CB 1.105 32.896 31.823 -0.053 0.000 0.997 138 V HN 2.354 nan 8.190 nan 0.000 0.436 139 A N 2.943 125.710 122.820 -0.089 0.000 2.386 139 A HA 1.073 5.183 4.320 -0.349 0.000 0.311 139 A C -0.174 177.341 177.584 -0.115 0.000 1.068 139 A CA -0.180 51.800 52.037 -0.094 0.000 0.743 139 A CB 1.728 20.667 19.000 -0.102 0.000 1.258 139 A HN 2.455 nan 8.150 nan 0.000 0.429 140 A N 1.246 124.006 122.820 -0.100 0.000 2.587 140 A HA 0.717 4.828 4.320 -0.349 0.000 0.293 140 A C -1.252 176.271 177.584 -0.101 0.000 1.087 140 A CA -0.619 51.355 52.037 -0.103 0.000 0.692 140 A CB 1.194 20.149 19.000 -0.075 0.000 1.291 140 A HN 0.704 nan 8.150 nan 0.000 0.407 141 Q N 0.381 120.118 119.800 -0.104 0.000 2.259 141 Q HA 0.437 4.567 4.340 -0.349 0.000 0.249 141 Q C -0.658 175.204 176.000 -0.229 0.000 0.914 141 Q CA -0.329 55.343 55.803 -0.217 0.000 0.904 141 Q CB 1.969 30.514 28.738 -0.322 0.000 1.213 141 Q HN 0.704 nan 8.270 nan 0.000 0.428 142 V N 4.021 123.769 119.914 -0.277 0.000 2.417 142 V HA 0.344 4.254 4.120 -0.349 0.000 0.291 142 V C -1.529 174.420 176.094 -0.241 0.000 1.024 142 V CA -0.483 61.720 62.300 -0.161 0.000 0.861 142 V CB 0.763 32.548 31.823 -0.063 0.000 0.985 142 V HN 0.684 nan 8.190 nan 0.000 0.436 143 Y N 6.972 127.332 120.300 0.099 0.000 2.836 143 Y HA 0.482 4.823 4.550 -0.349 0.000 0.359 143 Y C 0.412 176.394 175.900 0.136 0.000 1.060 143 Y CA -1.009 57.170 58.100 0.132 0.000 1.161 143 Y CB 0.471 39.002 38.460 0.119 0.000 1.225 143 Y HN 0.392 nan 8.280 nan 0.000 0.621 144 I N 1.512 122.223 120.570 0.236 0.000 2.618 144 I HA 0.095 4.056 4.170 -0.349 0.000 0.284 144 I C 1.418 177.701 176.117 0.277 0.000 1.146 144 I CA 0.721 62.133 61.300 0.188 0.000 1.425 144 I CB 0.233 38.263 38.000 0.051 0.000 1.383 144 I HN 0.857 nan 8.210 nan 0.000 0.562 145 G N 4.648 113.564 108.800 0.194 0.000 2.225 145 G HA2 -0.248 3.502 3.960 -0.349 0.000 0.254 145 G HA3 -0.248 3.502 3.960 -0.349 0.000 0.254 145 G C 0.522 175.488 174.900 0.110 0.000 0.988 145 G CA 0.365 45.559 45.100 0.156 0.000 0.625 145 G HN 0.583 nan 8.290 nan 0.000 0.527 146 S N -0.512 115.275 115.700 0.145 0.000 2.686 146 S HA 0.481 4.741 4.470 -0.349 0.000 0.270 146 S C 1.209 175.829 174.600 0.033 0.000 1.194 146 S CA 0.268 58.521 58.200 0.089 0.000 0.990 146 S CB 1.759 65.025 63.200 0.110 0.000 1.029 146 S HN 0.415 nan 8.310 nan 0.000 0.560 147 E N -0.254 119.928 120.200 -0.029 0.000 2.085 147 E HA -0.183 3.957 4.350 -0.349 0.000 0.194 147 E C -0.053 176.381 176.600 -0.276 0.000 0.994 147 E CA 1.420 57.714 56.400 -0.175 0.000 0.801 147 E CB -0.076 29.475 29.700 -0.248 0.000 0.743 147 E HN 0.700 nan 8.360 nan 0.000 0.453 148 Y N 0.683 120.982 120.300 -0.002 0.000 2.746 148 Y HA 0.139 4.479 4.550 -0.350 0.000 0.312 148 Y C 1.528 177.488 175.900 0.100 0.000 1.117 148 Y CA -0.146 57.974 58.100 0.034 0.000 1.324 148 Y CB 0.104 38.557 38.460 -0.011 0.000 1.173 148 Y HN 0.152 nan 8.280 nan 0.000 0.529 149 E N 0.262 120.577 120.200 0.193 0.000 2.049 149 E HA -0.365 3.776 4.350 -0.349 0.000 0.198 149 E C 1.736 178.455 176.600 0.199 0.000 1.007 149 E CA 2.014 58.537 56.400 0.206 0.000 0.809 149 E CB -0.079 29.713 29.700 0.154 0.000 0.749 149 E HN 0.708 nan 8.360 nan 0.000 0.450 150 H N 0.054 119.177 119.070 0.088 0.000 2.319 150 H HA -0.182 4.164 4.556 -0.349 0.000 0.297 150 H C 2.194 177.578 175.328 0.092 0.000 1.097 150 H CA 2.503 58.593 56.048 0.070 0.000 1.285 150 H CB -0.176 29.613 29.762 0.045 0.000 1.368 150 H HN 0.131 nan 8.280 nan 0.000 0.495 151 Q N 0.411 120.311 119.800 0.165 0.000 2.046 151 Q HA -0.135 3.995 4.340 -0.349 0.000 0.200 151 Q C 2.656 178.694 176.000 0.062 0.000 0.975 151 Q CA 2.192 58.055 55.803 0.100 0.000 0.836 151 Q CB -0.650 28.213 28.738 0.210 0.000 0.896 151 Q HN 0.596 nan 8.270 nan 0.000 0.428 152 S N -0.570 115.214 115.700 0.139 0.000 2.383 152 S HA -0.171 4.089 4.470 -0.349 0.000 0.229 152 S C 1.981 176.607 174.600 0.043 0.000 1.030 152 S CA 1.444 59.725 58.200 0.136 0.000 1.002 152 S CB -0.646 62.716 63.200 0.270 0.000 0.829 152 S HN 0.465 nan 8.310 nan 0.000 0.467 153 I N 1.558 122.132 120.570 0.008 0.000 2.353 153 I HA -0.094 3.867 4.170 -0.349 0.000 0.248 153 I C 2.653 178.727 176.117 -0.072 0.000 1.119 153 I CA 1.120 62.398 61.300 -0.036 0.000 1.417 153 I CB -0.247 37.728 38.000 -0.042 0.000 1.078 153 I HN 0.255 nan 8.210 nan 0.000 0.421 154 K N 0.734 121.060 120.400 -0.124 0.000 2.147 154 K HA -0.156 3.955 4.320 -0.349 0.000 0.205 154 K C 1.803 178.369 176.600 -0.056 0.000 1.049 154 K CA 1.275 57.492 56.287 -0.116 0.000 0.936 154 K CB -0.273 32.134 32.500 -0.154 0.000 0.722 154 K HN 0.303 nan 8.250 nan 0.000 0.446 155 N N 1.119 119.799 118.700 -0.033 0.000 2.149 155 N HA -0.142 4.389 4.740 -0.349 0.000 0.188 155 N C 1.662 177.154 175.510 -0.030 0.000 1.019 155 N CA 1.030 54.066 53.050 -0.022 0.000 0.857 155 N CB -0.167 38.316 38.487 -0.007 0.000 0.997 155 N HN 0.105 nan 8.380 nan 0.000 0.426 156 I N 1.245 121.796 120.570 -0.033 0.000 2.252 156 I HA -0.130 3.830 4.170 -0.349 0.000 0.245 156 I C 2.181 178.279 176.117 -0.033 0.000 1.102 156 I CA 0.650 61.929 61.300 -0.034 0.000 1.385 156 I CB -0.939 37.040 38.000 -0.035 0.000 1.064 156 I HN 0.065 nan 8.210 nan 0.000 0.414 157 I N 0.438 120.986 120.570 -0.037 0.000 2.208 157 I HA -0.353 3.607 4.170 -0.349 0.000 0.245 157 I C 2.707 178.808 176.117 -0.027 0.000 1.097 157 I CA 1.446 62.726 61.300 -0.033 0.000 1.363 157 I CB -0.383 37.593 38.000 -0.040 0.000 1.051 157 I HN 0.351 nan 8.210 nan 0.000 0.413 158 Q N 1.195 120.978 119.800 -0.028 0.000 2.079 158 Q HA -0.184 3.946 4.340 -0.349 0.000 0.200 158 Q C 2.367 178.354 176.000 -0.022 0.000 0.974 158 Q CA 1.454 57.243 55.803 -0.022 0.000 0.840 158 Q CB -0.005 28.721 28.738 -0.021 0.000 0.898 158 Q HN 0.513 nan 8.270 nan 0.000 0.430 159 L N -0.089 121.119 121.223 -0.025 0.000 2.093 159 L HA -0.148 3.983 4.340 -0.349 0.000 0.208 159 L C 2.392 179.248 176.870 -0.022 0.000 1.085 159 L CA 0.596 55.421 54.840 -0.026 0.000 0.755 159 L CB -0.293 41.746 42.059 -0.033 0.000 0.904 159 L HN 0.137 nan 8.230 nan 0.000 0.435 160 V N -0.424 119.477 119.914 -0.022 0.000 2.307 160 V HA -0.264 3.646 4.120 -0.349 0.000 0.245 160 V C 2.146 178.231 176.094 -0.015 0.000 1.045 160 V CA 1.762 64.051 62.300 -0.018 0.000 1.024 160 V CB -0.491 31.321 31.823 -0.019 0.000 0.651 160 V HN 0.400 nan 8.190 nan 0.000 0.449 161 D N 0.666 121.057 120.400 -0.015 0.000 2.126 161 D HA -0.210 4.221 4.640 -0.349 0.000 0.190 161 D C 2.196 178.490 176.300 -0.011 0.000 1.001 161 D CA 2.004 55.997 54.000 -0.012 0.000 0.841 161 D CB -0.344 40.449 40.800 -0.011 0.000 0.949 161 D HN 0.454 nan 8.370 nan 0.000 0.446 162 A N 0.525 123.337 122.820 -0.012 0.000 1.898 162 A HA 0.029 4.139 4.320 -0.349 0.000 0.216 162 A C 2.392 179.970 177.584 -0.010 0.000 1.181 162 A CA 2.008 54.038 52.037 -0.011 0.000 0.620 162 A CB -0.971 18.021 19.000 -0.013 0.000 0.819 162 A HN 0.309 nan 8.150 nan 0.000 0.442 163 G N -0.910 107.882 108.800 -0.012 0.000 2.422 163 G HA2 -0.178 3.572 3.960 -0.349 0.000 0.218 163 G HA3 -0.178 3.572 3.960 -0.349 0.000 0.218 163 G C 1.446 176.342 174.900 -0.007 0.000 1.146 163 G CA 1.191 46.285 45.100 -0.011 0.000 0.769 163 G HN 0.329 nan 8.290 nan 0.000 0.547 164 M N 0.629 120.225 119.600 -0.008 0.000 2.296 164 M HA 0.033 4.304 4.480 -0.349 0.000 0.265 164 M C 2.272 178.571 176.300 -0.003 0.000 1.064 164 M CA 0.917 56.213 55.300 -0.006 0.000 1.109 164 M CB -0.713 31.883 32.600 -0.007 0.000 1.396 164 M HN 0.245 nan 8.290 nan 0.000 0.430 165 K N -0.729 119.669 120.400 -0.003 0.000 2.283 165 K HA -0.040 4.071 4.320 -0.349 0.000 0.202 165 K C 1.706 178.307 176.600 0.002 0.000 1.048 165 K CA 0.874 57.160 56.287 -0.001 0.000 0.948 165 K CB 0.230 32.728 32.500 -0.003 0.000 0.742 165 K HN 0.179 nan 8.250 nan 0.000 0.458 166 V N -0.809 119.106 119.914 0.002 0.000 3.548 166 V HA 0.136 4.047 4.120 -0.349 0.000 0.279 166 V C 0.726 176.827 176.094 0.011 0.000 1.446 166 V CA 0.596 62.899 62.300 0.006 0.000 1.023 166 V CB 1.056 32.880 31.823 0.001 0.000 0.820 166 V HN 0.496 nan 8.190 nan 0.000 0.438 167 G N 1.321 110.125 108.800 0.008 0.000 2.149 167 G HA2 -0.287 3.463 3.960 -0.349 0.000 0.235 167 G HA3 -0.287 3.463 3.960 -0.349 0.000 0.235 167 G C -0.079 174.823 174.900 0.003 0.000 1.018 167 G CA 0.495 45.600 45.100 0.009 0.000 0.728 167 G HN 0.387 nan 8.290 nan 0.000 0.508 168 M N 1.552 121.151 119.600 -0.001 0.000 2.080 168 M HA 0.578 4.849 4.480 -0.349 0.000 0.350 168 M C -2.192 174.104 176.300 -0.006 0.000 1.173 168 M CA -2.687 52.609 55.300 -0.005 0.000 1.052 168 M CB 1.054 33.648 32.600 -0.009 0.000 1.577 168 M HN -0.048 nan 8.290 nan 0.000 0.455 169 P HA 0.154 nan 4.420 nan 0.000 0.269 169 P C -1.048 176.250 177.300 -0.003 0.000 1.209 169 P CA -0.092 63.011 63.100 0.005 0.000 0.776 169 P CB 0.403 32.119 31.700 0.027 0.000 0.876 170 T N 3.131 117.682 114.554 -0.005 0.000 2.797 170 T HA 0.522 4.663 4.350 -0.349 0.000 0.279 170 T C -0.107 174.586 174.700 -0.011 0.000 0.991 170 T CA -0.432 61.658 62.100 -0.016 0.000 0.979 170 T CB 0.600 69.455 68.868 -0.022 0.000 0.943 170 T HN 0.356 nan 8.240 nan 0.000 0.444 171 M N 3.498 123.085 119.600 -0.022 0.000 2.101 171 M HA 0.665 4.936 4.480 -0.349 0.000 0.340 171 M C -0.595 175.681 176.300 -0.040 0.000 1.057 171 M CA -0.783 54.505 55.300 -0.020 0.000 0.984 171 M CB 0.548 33.135 32.600 -0.021 0.000 1.560 171 M HN 0.684 nan 8.290 nan 0.000 0.435 172 A N 5.247 128.044 122.820 -0.038 0.000 2.289 172 A HA 0.639 4.750 4.320 -0.349 0.000 0.298 172 A C -0.854 176.693 177.584 -0.062 0.000 1.208 172 A CA -0.603 51.403 52.037 -0.052 0.000 0.845 172 A CB 0.584 19.557 19.000 -0.045 0.000 1.125 172 A HN 0.678 nan 8.150 nan 0.000 0.517 173 V N 2.728 122.592 119.914 -0.084 0.000 2.398 173 V HA 0.397 4.307 4.120 -0.349 0.000 0.286 173 V C 0.692 176.727 176.094 -0.099 0.000 1.026 173 V CA -0.213 62.030 62.300 -0.096 0.000 0.868 173 V CB 1.544 33.308 31.823 -0.099 0.000 0.982 173 V HN 0.977 nan 8.190 nan 0.000 0.443 174 T N 1.477 116.007 114.554 -0.040 0.000 2.987 174 T HA 0.460 4.600 4.350 -0.349 0.000 0.288 174 T C 0.501 175.310 174.700 0.181 0.000 0.981 174 T CA -0.214 61.932 62.100 0.076 0.000 1.031 174 T CB 0.228 69.231 68.868 0.226 0.000 0.976 174 T HN 0.869 nan 8.240 nan 0.000 0.612 175 G N 2.385 111.164 108.800 -0.035 0.000 2.395 175 G HA2 0.545 4.296 3.960 -0.349 0.000 0.283 175 G HA3 0.545 4.296 3.960 -0.349 0.000 0.283 175 G C -0.359 174.705 174.900 0.273 0.000 1.178 175 G CA -0.610 44.509 45.100 0.032 0.000 0.837 175 G HN 0.712 nan 8.290 nan 0.000 0.518 182 R N 4.599 124.970 120.500 -0.215 0.000 2.937 182 R HA 0.482 4.613 4.340 -0.349 0.000 0.264 182 R C -0.613 175.682 176.300 -0.008 0.000 1.334 182 R CA -0.585 55.395 56.100 -0.201 0.000 1.516 182 R CB 0.371 30.723 30.300 0.086 0.000 1.187 182 R HN 0.814 nan 8.270 nan 0.000 0.609 183 D N -0.621 119.738 120.400 -0.068 0.000 2.494 183 D HA -0.026 4.404 4.640 -0.349 0.000 0.259 183 D C 0.670 177.058 176.300 0.147 0.000 1.109 183 D CA -0.776 53.261 54.000 0.062 0.000 1.040 183 D CB 0.760 41.574 40.800 0.022 0.000 1.175 183 D HN 0.027 nan 8.370 nan 0.000 0.584 184 Q N 0.324 120.210 119.800 0.143 0.000 2.050 184 Q HA -0.213 3.918 4.340 -0.349 0.000 0.202 184 Q C 2.008 178.069 176.000 0.103 0.000 0.980 184 Q CA 1.764 57.659 55.803 0.152 0.000 0.840 184 Q CB -0.127 28.665 28.738 0.091 0.000 0.898 184 Q HN 0.706 nan 8.270 nan 0.000 0.424 185 R N -0.963 119.574 120.500 0.062 0.000 2.096 185 R HA -0.188 3.942 4.340 -0.349 0.000 0.235 185 R C 2.250 178.563 176.300 0.022 0.000 1.127 185 R CA 1.527 57.647 56.100 0.034 0.000 0.968 185 R CB -1.164 29.152 30.300 0.027 0.000 0.861 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 Y N 1.354 121.590 120.300 -0.107 0.000 2.089 186 Y HA -0.158 4.182 4.550 -0.350 0.000 0.282 186 Y C 1.813 177.624 175.900 -0.147 0.000 1.139 186 Y CA 1.523 59.507 58.100 -0.195 0.000 1.123 186 Y CB -0.452 37.778 38.460 -0.382 0.000 0.980 186 Y HN -0.080 nan 8.280 nan 0.000 0.493 187 F N 0.037 119.977 119.950 -0.017 0.000 2.269 187 F HA -0.172 4.147 4.527 -0.347 0.000 0.301 187 F C 2.682 178.393 175.800 -0.147 0.000 1.082 187 F CA 1.494 59.435 58.000 -0.099 0.000 1.360 187 F CB -1.133 37.926 39.000 0.098 0.000 1.041 187 F HN 0.014 nan 8.300 nan 0.000 0.512 188 S N 0.277 116.002 115.700 0.042 0.000 2.359 188 S HA -0.188 4.072 4.470 -0.349 0.000 0.224 188 S C 2.072 176.626 174.600 -0.076 0.000 1.035 188 S CA 1.200 59.385 58.200 -0.025 0.000 1.018 188 S CB -0.635 62.551 63.200 -0.024 0.000 0.876 188 S HN 0.290 nan 8.310 nan 0.000 0.448 189 L N 1.811 122.955 121.223 -0.130 0.000 1.989 189 L HA -0.071 4.060 4.340 -0.349 0.000 0.211 189 L C 2.359 179.126 176.870 -0.173 0.000 1.071 189 L CA 2.162 56.912 54.840 -0.151 0.000 0.749 189 L CB -1.113 40.835 42.059 -0.185 0.000 0.890 189 L HN 0.249 nan 8.230 nan 0.000 0.431 190 A N -1.242 121.410 122.820 -0.280 0.000 1.877 190 A HA -0.215 3.895 4.320 -0.349 0.000 0.216 190 A C 2.355 179.888 177.584 -0.084 0.000 1.186 190 A CA 2.565 54.480 52.037 -0.204 0.000 0.620 190 A CB -1.420 17.420 19.000 -0.266 0.000 0.822 190 A HN 0.639 nan 8.150 nan 0.000 0.443 191 T N -1.888 112.636 114.554 -0.050 0.000 2.708 191 T HA -0.190 3.950 4.350 -0.349 0.000 0.266 191 T C 1.986 176.655 174.700 -0.052 0.000 1.037 191 T CA 1.589 63.666 62.100 -0.039 0.000 1.146 191 T CB -0.314 68.532 68.868 -0.038 0.000 0.865 191 T HN 0.372 nan 8.240 nan 0.000 0.435 192 R N 1.363 121.828 120.500 -0.058 0.000 2.081 192 R HA 0.169 4.299 4.340 -0.349 0.000 0.235 192 R C 2.360 178.632 176.300 -0.046 0.000 1.131 192 R CA 1.270 57.338 56.100 -0.053 0.000 0.960 192 R CB -1.046 29.223 30.300 -0.053 0.000 0.856 192 R HN 0.589 nan 8.270 nan 0.000 0.436 193 I N 0.240 120.780 120.570 -0.049 0.000 2.179 193 I HA -0.258 3.703 4.170 -0.349 0.000 0.242 193 I C 2.292 178.389 176.117 -0.035 0.000 1.088 193 I CA 1.417 62.694 61.300 -0.039 0.000 1.357 193 I CB -0.522 37.455 38.000 -0.039 0.000 1.051 193 I HN 0.329 nan 8.210 nan 0.000 0.409 194 A N 0.784 123.581 122.820 -0.038 0.000 1.883 194 A HA -0.198 3.912 4.320 -0.349 0.000 0.217 194 A C 2.544 180.108 177.584 -0.033 0.000 1.186 194 A CA 1.993 54.009 52.037 -0.035 0.000 0.624 194 A CB -0.871 18.107 19.000 -0.038 0.000 0.822 194 A HN 0.451 nan 8.150 nan 0.000 0.444 195 A N -0.498 122.300 122.820 -0.036 0.000 1.902 195 A HA -0.171 3.940 4.320 -0.349 0.000 0.217 195 A C 1.956 179.521 177.584 -0.031 0.000 1.181 195 A CA 2.078 54.094 52.037 -0.035 0.000 0.623 195 A CB -0.538 18.437 19.000 -0.042 0.000 0.818 195 A HN 0.571 nan 8.150 nan 0.000 0.443 196 E N -0.897 119.284 120.200 -0.030 0.000 2.118 196 E HA -0.171 3.970 4.350 -0.349 0.000 0.195 196 E C 1.951 178.538 176.600 -0.022 0.000 0.992 196 E CA 1.490 57.875 56.400 -0.026 0.000 0.804 196 E CB -0.160 29.524 29.700 -0.025 0.000 0.741 196 E HN 0.449 nan 8.360 nan 0.000 0.458 197 M N -1.801 117.785 119.600 -0.023 0.000 2.319 197 M HA 0.117 4.387 4.480 -0.349 0.000 0.265 197 M C 1.550 177.837 176.300 -0.021 0.000 1.068 197 M CA 1.534 56.821 55.300 -0.022 0.000 1.118 197 M CB 0.188 32.773 32.600 -0.025 0.000 1.395 197 M HN 0.374 nan 8.290 nan 0.000 0.435 198 G N -1.182 107.605 108.800 -0.022 0.000 2.902 198 G HA2 0.036 3.787 3.960 -0.349 0.000 0.215 198 G HA3 0.036 3.787 3.960 -0.349 0.000 0.215 198 G C 0.239 175.128 174.900 -0.019 0.000 0.976 198 G CA -0.119 44.969 45.100 -0.020 0.000 0.794 198 G HN 0.678 nan 8.290 nan 0.000 0.557 199 A N 0.246 123.053 122.820 -0.021 0.000 2.540 199 A HA 0.554 4.664 4.320 -0.349 0.000 0.239 199 A C 1.190 178.766 177.584 -0.014 0.000 1.061 199 A CA 1.127 53.152 52.037 -0.019 0.000 0.758 199 A CB 0.415 19.401 19.000 -0.024 0.000 0.991 199 A HN 0.337 nan 8.150 nan 0.000 0.502 200 Q N 0.841 120.639 119.800 -0.003 0.000 2.376 200 Q HA 0.298 4.429 4.340 -0.349 0.000 0.206 200 Q C -0.245 175.764 176.000 0.016 0.000 0.921 200 Q CA 0.942 56.748 55.803 0.004 0.000 0.911 200 Q CB 0.217 28.966 28.738 0.019 0.000 1.032 200 Q HN 0.783 nan 8.270 nan 0.000 0.510 201 I N 0.626 121.216 120.570 0.035 0.000 2.509 201 I HA 0.348 4.308 4.170 -0.349 0.000 0.293 201 I C -0.873 175.257 176.117 0.022 0.000 1.020 201 I CA -0.975 60.364 61.300 0.065 0.000 1.088 201 I CB 2.024 40.114 38.000 0.150 0.000 1.267 201 I HN -0.097 nan 8.210 nan 0.000 0.430 202 I N 4.918 125.495 120.570 0.012 0.000 2.509 202 I HA 0.400 4.360 4.170 -0.349 0.000 0.293 202 I C -0.331 175.776 176.117 -0.018 0.000 1.020 202 I CA -0.671 60.620 61.300 -0.016 0.000 1.088 202 I CB 1.852 39.831 38.000 -0.035 0.000 1.267 202 I HN 0.598 nan 8.210 nan 0.000 0.430 203 K N 4.075 124.446 120.400 -0.049 0.000 2.376 203 K HA 0.643 4.753 4.320 -0.349 0.000 0.257 203 K C -0.882 175.628 176.600 -0.151 0.000 0.939 203 K CA -0.152 56.084 56.287 -0.084 0.000 0.809 203 K CB 2.150 34.594 32.500 -0.094 0.000 1.121 203 K HN 0.771 nan 8.250 nan 0.000 0.425 204 T N 1.895 116.332 114.554 -0.195 0.000 2.669 204 T HA 0.448 4.589 4.350 -0.349 0.000 0.283 204 T C -1.497 172.923 174.700 -0.468 0.000 1.019 204 T CA -0.494 61.415 62.100 -0.319 0.000 1.039 204 T CB 0.390 69.118 68.868 -0.233 0.000 1.374 204 T HN 0.404 nan 8.240 nan 0.000 0.523 205 Y N 0.404 120.430 120.300 -0.457 0.000 2.419 205 Y HA 0.554 4.893 4.550 -0.352 0.000 0.328 205 Y C -0.195 175.620 175.900 -0.142 0.000 1.162 205 Y CA -0.646 57.278 58.100 -0.294 0.000 1.174 205 Y CB 0.760 39.037 38.460 -0.305 0.000 1.228 205 Y HN 0.606 nan 8.280 nan 0.000 0.473 206 Y N 1.269 121.568 120.300 -0.002 0.000 2.336 206 Y HA 0.515 4.864 4.550 -0.334 0.000 0.331 206 Y C -0.846 175.069 175.900 0.025 0.000 1.211 206 Y CA -0.632 57.353 58.100 -0.190 0.000 1.346 206 Y CB 0.618 38.859 38.460 -0.365 0.000 1.271 206 Y HN 0.341 nan 8.280 nan 0.000 0.538 207 V N 6.266 125.692 119.914 -0.814 0.000 2.735 207 V HA 0.174 4.085 4.120 -0.349 0.000 0.310 207 V C 0.607 176.285 176.094 -0.693 0.000 1.061 207 V CA -0.822 61.224 62.300 -0.424 0.000 0.913 207 V CB 1.896 33.743 31.823 0.040 0.000 1.005 207 V HN 0.880 nan 8.190 nan 0.000 0.428 208 E N 2.635 122.672 120.200 -0.272 0.000 2.070 208 E HA -0.182 3.959 4.350 -0.349 0.000 0.197 208 E C 0.455 177.015 176.600 -0.066 0.000 1.004 208 E CA 1.462 57.796 56.400 -0.110 0.000 0.805 208 E CB 0.027 29.725 29.700 -0.004 0.000 0.744 208 E HN 0.766 nan 8.360 nan 0.000 0.451 209 K N -2.508 117.869 120.400 -0.039 0.000 2.501 209 K HA 0.559 4.669 4.320 -0.349 0.000 0.252 209 K C 0.434 177.057 176.600 0.038 0.000 0.934 209 K CA -0.240 56.057 56.287 0.017 0.000 0.797 209 K CB 2.324 34.843 32.500 0.032 0.000 1.270 209 K HN 0.028 nan 8.250 nan 0.000 0.431 210 G N 1.709 110.548 108.800 0.065 0.000 2.195 210 G HA2 -0.314 3.437 3.960 -0.349 0.000 0.224 210 G HA3 -0.314 3.437 3.960 -0.349 0.000 0.224 210 G C 0.367 175.319 174.900 0.086 0.000 0.990 210 G CA 0.130 45.270 45.100 0.066 0.000 0.639 210 G HN 0.635 nan 8.290 nan 0.000 0.514 211 F N 1.720 121.640 119.950 -0.049 0.000 2.154 211 F HA -0.036 4.287 4.527 -0.341 0.000 0.301 211 F C 2.394 178.201 175.800 0.012 0.000 1.087 211 F CA 2.667 60.646 58.000 -0.036 0.000 1.274 211 F CB -0.048 38.910 39.000 -0.071 0.000 1.009 211 F HN 0.414 nan 8.300 nan 0.000 0.485 212 E N -0.329 119.934 120.200 0.104 0.000 2.171 212 E HA -0.269 3.872 4.350 -0.349 0.000 0.197 212 E C 2.198 178.741 176.600 -0.094 0.000 0.997 212 E CA 1.476 57.881 56.400 0.009 0.000 0.810 212 E CB -0.172 29.564 29.700 0.059 0.000 0.738 212 E HN 0.486 nan 8.360 nan 0.000 0.467 213 R N 0.154 120.608 120.500 -0.077 0.000 2.119 213 R HA -0.001 4.129 4.340 -0.349 0.000 0.222 213 R C 2.322 178.544 176.300 -0.131 0.000 1.088 213 R CA 0.680 56.734 56.100 -0.078 0.000 0.984 213 R CB -0.106 30.173 30.300 -0.035 0.000 0.884 213 R HN 0.183 nan 8.270 nan 0.000 0.447 214 I N 0.050 120.491 120.570 -0.215 0.000 2.179 214 I HA -0.266 3.695 4.170 -0.349 0.000 0.242 214 I C 2.093 178.026 176.117 -0.308 0.000 1.088 214 I CA 1.205 62.343 61.300 -0.269 0.000 1.357 214 I CB -0.315 37.447 38.000 -0.397 0.000 1.051 214 I HN -0.031 nan 8.210 nan 0.000 0.409 215 V N 1.142 120.806 119.914 -0.416 0.000 2.295 215 V HA -0.287 3.624 4.120 -0.349 0.000 0.246 215 V C 2.753 178.745 176.094 -0.171 0.000 1.049 215 V CA 2.056 64.181 62.300 -0.292 0.000 1.024 215 V CB -1.015 30.650 31.823 -0.263 0.000 0.648 215 V HN 0.498 nan 8.190 nan 0.000 0.447 216 A N 0.425 123.160 122.820 -0.141 0.000 1.933 216 A HA -0.095 4.015 4.320 -0.349 0.000 0.218 216 A C 2.263 179.797 177.584 -0.084 0.000 1.175 216 A CA 1.880 53.862 52.037 -0.093 0.000 0.628 216 A CB -0.998 17.960 19.000 -0.069 0.000 0.814 216 A HN 0.574 nan 8.150 nan 0.000 0.444 217 G N -2.097 106.648 108.800 -0.092 0.000 2.920 217 G HA2 0.168 3.919 3.960 -0.349 0.000 0.208 217 G HA3 0.168 3.919 3.960 -0.349 0.000 0.208 217 G C 0.424 175.279 174.900 -0.075 0.000 1.159 217 G CA 0.749 45.805 45.100 -0.073 0.000 0.784 217 G HN 0.533 nan 8.290 nan 0.000 0.535 218 C N 1.424 120.669 119.300 -0.091 0.000 2.281 218 C HA 0.622 4.872 4.460 -0.349 0.000 0.325 218 C C -1.306 173.636 174.990 -0.080 0.000 1.282 218 C CA -2.079 56.888 59.018 -0.085 0.000 1.640 218 C CB 1.648 29.327 27.740 -0.101 0.000 2.288 218 C HN 0.172 nan 8.230 nan 0.000 0.507 219 P HA 0.028 nan 4.420 nan 0.000 0.241 219 P C 0.181 177.438 177.300 -0.071 0.000 1.191 219 P CA 0.894 63.956 63.100 -0.062 0.000 0.771 219 P CB -0.197 31.474 31.700 -0.048 0.000 0.929 220 V N -6.063 113.805 119.914 -0.078 0.000 3.113 220 V HA 0.723 4.633 4.120 -0.349 0.000 0.316 220 V C -3.015 173.008 176.094 -0.118 0.000 1.125 220 V CA -3.385 58.859 62.300 -0.093 0.000 1.026 220 V CB 1.130 32.913 31.823 -0.068 0.000 1.080 220 V HN -0.367 nan 8.190 nan 0.000 0.444 221 P HA 0.351 nan 4.420 nan 0.000 0.265 221 P C -0.691 176.560 177.300 -0.082 0.000 1.193 221 P CA 0.430 63.398 63.100 -0.220 0.000 0.765 221 P CB 0.255 31.641 31.700 -0.523 0.000 0.823 222 I N 2.662 123.205 120.570 -0.045 0.000 2.493 222 I HA 0.383 4.344 4.170 -0.349 0.000 0.298 222 I C -0.399 175.765 176.117 0.079 0.000 0.998 222 I CA -0.946 60.358 61.300 0.007 0.000 1.137 222 I CB 2.073 40.053 38.000 -0.033 0.000 1.310 222 I HN -0.021 nan 8.210 nan 0.000 0.445 223 V N 6.337 126.297 119.914 0.077 0.000 2.656 223 V HA 0.453 4.363 4.120 -0.349 0.000 0.307 223 V C -0.215 175.893 176.094 0.024 0.000 1.051 223 V CA -0.668 61.675 62.300 0.073 0.000 0.893 223 V CB 2.321 34.186 31.823 0.070 0.000 0.999 223 V HN 0.550 nan 8.190 nan 0.000 0.426 224 I N 2.144 122.725 120.570 0.018 0.000 2.428 224 I HA 0.899 4.859 4.170 -0.349 0.000 0.296 224 I C 0.394 176.458 176.117 -0.089 0.000 0.985 224 I CA -0.378 60.903 61.300 -0.033 0.000 1.260 224 I CB 1.602 39.592 38.000 -0.016 0.000 1.389 224 I HN 0.632 nan 8.210 nan 0.000 0.484 225 A N 4.284 126.991 122.820 -0.189 0.000 2.371 225 A HA 0.497 4.607 4.320 -0.349 0.000 0.257 225 A C 1.339 178.921 177.584 -0.003 0.000 1.089 225 A CA 0.157 52.107 52.037 -0.145 0.000 0.794 225 A CB 0.503 19.286 19.000 -0.362 0.000 1.029 225 A HN 1.083 nan 8.150 nan 0.000 0.488 226 G N 1.143 109.964 108.800 0.035 0.000 2.440 226 G HA2 0.350 4.100 3.960 -0.349 0.000 0.218 226 G HA3 0.350 4.100 3.960 -0.349 0.000 0.218 226 G C 1.225 176.183 174.900 0.098 0.000 1.154 226 G CA 1.043 46.168 45.100 0.042 0.000 0.767 226 G HN 2.407 nan 8.290 nan 0.000 0.552 227 G N -0.335 108.578 108.800 0.187 0.000 2.782 227 G HA2 -0.124 3.626 3.960 -0.349 0.000 0.228 227 G HA3 -0.124 3.626 3.960 -0.349 0.000 0.228 227 G C 0.100 175.071 174.900 0.119 0.000 1.372 227 G CA 0.073 45.309 45.100 0.226 0.000 0.862 227 G HN 1.098 nan 8.290 nan 0.000 0.547 228 K N -0.124 120.332 120.400 0.094 0.000 2.336 228 K HA 0.488 4.598 4.320 -0.349 0.000 0.262 228 K C 0.509 177.116 176.600 0.011 0.000 0.992 228 K CA 0.082 56.400 56.287 0.051 0.000 0.927 228 K CB 0.494 33.021 32.500 0.044 0.000 0.956 228 K HN 0.565 nan 8.250 nan 0.000 0.495 229 K N 1.894 122.286 120.400 -0.014 0.000 2.511 229 K HA 0.038 4.148 4.320 -0.349 0.000 0.280 229 K C -0.932 175.654 176.600 -0.024 0.000 1.008 229 K CA 0.521 56.785 56.287 -0.037 0.000 1.050 229 K CB -0.038 32.440 32.500 -0.036 0.000 0.889 229 K HN 0.595 nan 8.250 nan 0.000 0.484 230 L N 5.724 126.926 121.223 -0.036 0.000 2.283 230 L HA 0.551 4.681 4.340 -0.349 0.000 0.259 230 L C -2.111 174.732 176.870 -0.045 0.000 1.027 230 L CA -2.855 51.964 54.840 -0.035 0.000 0.828 230 L CB 1.937 43.973 42.059 -0.039 0.000 1.380 230 L HN 0.559 nan 8.230 nan 0.000 0.425 231 P HA 0.023 nan 4.420 nan 0.000 0.265 231 P C -0.110 177.132 177.300 -0.097 0.000 1.193 231 P CA 0.086 63.155 63.100 -0.052 0.000 0.765 231 P CB 0.633 32.295 31.700 -0.063 0.000 0.823 232 E N 2.081 122.222 120.200 -0.099 0.000 2.147 232 E HA -0.246 3.894 4.350 -0.349 0.000 0.199 232 E C 1.903 178.375 176.600 -0.213 0.000 1.005 232 E CA 1.416 57.695 56.400 -0.202 0.000 0.810 232 E CB -0.288 29.159 29.700 -0.421 0.000 0.736 232 E HN 0.360 nan 8.360 nan 0.000 0.460 233 R N 0.425 120.742 120.500 -0.305 0.000 2.092 233 R HA -0.121 4.009 4.340 -0.349 0.000 0.231 233 R C 1.856 177.993 176.300 -0.272 0.000 1.119 233 R CA 1.341 57.145 56.100 -0.493 0.000 0.970 233 R CB 0.014 29.773 30.300 -0.900 0.000 0.864 233 R HN 0.300 nan 8.270 nan 0.000 0.440 234 E N -0.348 119.732 120.200 -0.200 0.000 2.107 234 E HA -0.107 4.033 4.350 -0.349 0.000 0.191 234 E C 1.933 178.468 176.600 -0.109 0.000 0.982 234 E CA 0.867 57.187 56.400 -0.134 0.000 0.809 234 E CB -0.028 29.614 29.700 -0.097 0.000 0.756 234 E HN 0.340 nan 8.360 nan 0.000 0.459 235 A N 1.474 124.229 122.820 -0.109 0.000 1.908 235 A HA -0.185 3.926 4.320 -0.349 0.000 0.218 235 A C 2.206 179.733 177.584 -0.095 0.000 1.181 235 A CA 1.158 53.138 52.037 -0.095 0.000 0.627 235 A CB -0.712 18.230 19.000 -0.098 0.000 0.818 235 A HN 0.132 nan 8.150 nan 0.000 0.445 236 L N -0.890 120.277 121.223 -0.093 0.000 2.083 236 L HA -0.171 3.959 4.340 -0.349 0.000 0.209 236 L C 2.699 179.552 176.870 -0.028 0.000 1.083 236 L CA 1.280 56.090 54.840 -0.050 0.000 0.752 236 L CB -0.582 41.462 42.059 -0.025 0.000 0.899 236 L HN 0.354 nan 8.230 nan 0.000 0.433 237 E N 0.063 120.222 120.200 -0.069 0.000 2.085 237 E HA -0.282 3.859 4.350 -0.349 0.000 0.194 237 E C 2.134 178.694 176.600 -0.066 0.000 0.994 237 E CA 1.487 57.855 56.400 -0.053 0.000 0.801 237 E CB -0.188 29.457 29.700 -0.092 0.000 0.743 237 E HN 0.449 nan 8.360 nan 0.000 0.453 238 M N -0.075 119.435 119.600 -0.151 0.000 2.080 238 M HA -0.211 4.060 4.480 -0.349 0.000 0.260 238 M C 2.412 178.465 176.300 -0.413 0.000 1.068 238 M CA 1.532 56.628 55.300 -0.340 0.000 1.109 238 M CB -0.195 32.266 32.600 -0.232 0.000 1.342 238 M HN 0.177 nan 8.290 nan 0.000 0.405 239 C N -0.526 118.647 119.300 -0.212 0.000 2.413 239 C HA -0.215 4.036 4.460 -0.349 0.000 0.276 239 C C 2.284 177.187 174.990 -0.145 0.000 1.236 239 C CA 0.988 59.900 59.018 -0.176 0.000 1.735 239 C CB -1.613 26.076 27.740 -0.085 0.000 2.031 239 C HN 0.890 nan 8.230 nan 0.000 0.474 240 W N 1.185 122.363 121.300 -0.204 0.000 2.355 240 W HA -0.178 4.485 4.660 0.004 0.000 0.309 240 W C 2.529 178.947 176.519 -0.169 0.000 1.206 240 W CA 1.535 58.792 57.345 -0.147 0.000 1.284 240 W CB -0.301 29.097 29.460 -0.103 0.000 1.145 240 W HN 0.286 nan 8.180 nan 0.000 0.502 241 Q N 0.373 120.221 119.800 0.081 0.000 2.030 241 Q HA -0.208 3.923 4.340 -0.349 0.000 0.204 241 Q C 2.395 178.209 176.000 -0.310 0.000 0.986 241 Q CA 2.101 57.861 55.803 -0.071 0.000 0.843 241 Q CB -1.539 27.097 28.738 -0.171 0.000 0.904 241 Q HN 0.436 nan 8.270 nan 0.000 0.420 242 A N 1.428 123.920 122.820 -0.547 0.000 1.859 242 A HA -0.200 3.911 4.320 -0.349 0.000 0.217 242 A C 2.117 179.598 177.584 -0.172 0.000 1.198 242 A CA 1.618 53.385 52.037 -0.451 0.000 0.629 242 A CB -0.705 17.988 19.000 -0.512 0.000 0.830 242 A HN 0.293 nan 8.150 nan 0.000 0.446 243 I N 0.348 120.766 120.570 -0.252 0.000 2.163 243 I HA -0.240 3.720 4.170 -0.349 0.000 0.243 243 I C 2.194 178.131 176.117 -0.300 0.000 1.085 243 I CA 2.284 63.440 61.300 -0.241 0.000 1.347 243 I CB -1.596 36.228 38.000 -0.294 0.000 1.044 243 I HN 0.457 nan 8.210 nan 0.000 0.408 244 D N 0.589 120.670 120.400 -0.532 0.000 2.182 244 D HA -0.222 4.208 4.640 -0.349 0.000 0.201 244 D C 1.963 178.122 176.300 -0.234 0.000 0.986 244 D CA 1.252 54.904 54.000 -0.579 0.000 0.847 244 D CB 0.066 40.187 40.800 -1.131 0.000 0.942 244 D HN 0.417 nan 8.370 nan 0.000 0.467 245 Q N -1.584 118.167 119.800 -0.081 0.000 2.360 245 Q HA 0.307 4.438 4.340 -0.349 0.000 0.202 245 Q C 0.973 177.043 176.000 0.116 0.000 0.915 245 Q CA 0.424 56.283 55.803 0.093 0.000 0.943 245 Q CB 1.107 30.026 28.738 0.302 0.000 1.064 245 Q HN 0.361 nan 8.270 nan 0.000 0.511 246 G N 0.098 108.930 108.800 0.053 0.000 2.205 246 G HA2 -0.169 3.581 3.960 -0.349 0.000 0.180 246 G HA3 -0.169 3.581 3.960 -0.349 0.000 0.180 246 G C 0.236 175.159 174.900 0.039 0.000 1.004 246 G CA -0.327 44.783 45.100 0.017 0.000 0.670 246 G HN 0.447 nan 8.290 nan 0.000 0.496 247 A N 0.470 123.374 122.820 0.141 0.000 2.520 247 A HA 0.605 4.716 4.320 -0.349 0.000 0.235 247 A C 1.358 178.958 177.584 0.027 0.000 1.065 247 A CA 1.266 53.384 52.037 0.134 0.000 0.764 247 A CB 0.366 19.479 19.000 0.189 0.000 1.002 247 A HN 0.987 nan 8.150 nan 0.000 0.502 248 S N 0.421 116.144 115.700 0.038 0.000 2.597 248 S HA 0.491 4.751 4.470 -0.349 0.000 0.224 248 S C 0.654 175.334 174.600 0.134 0.000 0.955 248 S CA 0.458 58.685 58.200 0.045 0.000 0.933 248 S CB -0.494 62.690 63.200 -0.026 0.000 0.788 248 S HN 1.835 nan 8.310 nan 0.000 0.488 249 G N 0.688 109.521 108.800 0.056 0.000 2.369 249 G HA2 0.279 4.029 3.960 -0.349 0.000 0.307 249 G HA3 0.279 4.029 3.960 -0.349 0.000 0.307 249 G C -1.371 173.523 174.900 -0.009 0.000 1.327 249 G CA -0.330 44.769 45.100 -0.002 0.000 0.963 249 G HN 0.734 nan 8.290 nan 0.000 0.590 250 V N -2.522 117.369 119.914 -0.039 0.000 2.864 250 V HA 0.888 4.798 4.120 -0.349 0.000 0.314 250 V C -1.075 175.008 176.094 -0.019 0.000 1.073 250 V CA -0.646 61.634 62.300 -0.033 0.000 0.956 250 V CB 2.291 34.084 31.823 -0.049 0.000 1.023 250 V HN 0.787 nan 8.190 nan 0.000 0.435 251 D N 4.196 124.588 120.400 -0.015 0.000 2.683 251 D HA 0.359 4.789 4.640 -0.349 0.000 0.309 251 D C 0.091 176.416 176.300 0.041 0.000 1.238 251 D CA -0.339 53.665 54.000 0.007 0.000 0.936 251 D CB 0.311 41.100 40.800 -0.018 0.000 1.001 251 D HN 0.575 nan 8.370 nan 0.000 0.505 252 M N 0.656 120.287 119.600 0.051 0.000 2.245 252 M HA 0.308 4.578 4.480 -0.349 0.000 0.344 252 M C 1.192 177.563 176.300 0.119 0.000 1.170 252 M CA 0.231 55.562 55.300 0.051 0.000 1.135 252 M CB 1.451 34.065 32.600 0.023 0.000 1.574 252 M HN 0.363 nan 8.290 nan 0.000 0.452 253 G N 2.591 111.426 108.800 0.057 0.000 2.465 253 G HA2 0.130 3.881 3.960 -0.349 0.000 0.178 253 G HA3 0.130 3.881 3.960 -0.349 0.000 0.178 253 G C 1.232 175.575 174.900 -0.928 0.000 1.591 253 G CA -0.247 44.882 45.100 0.048 0.000 0.689 253 G HN 0.638 nan 8.290 nan 0.000 0.708 254 R N 0.951 120.944 120.500 -0.845 0.000 2.096 254 R HA 0.018 4.148 4.340 -0.349 0.000 0.235 254 R C 1.872 177.815 176.300 -0.596 0.000 1.127 254 R CA 1.227 56.716 56.100 -1.018 0.000 0.968 254 R CB -0.267 29.806 30.300 -0.378 0.000 0.861 254 R HN 0.217 nan 8.270 nan 0.000 0.440 255 N N 0.512 119.018 118.700 -0.324 0.000 2.609 255 N HA -0.059 4.472 4.740 -0.349 0.000 0.190 255 N C 1.374 176.780 175.510 -0.174 0.000 1.157 255 N CA 0.949 53.883 53.050 -0.192 0.000 0.918 255 N CB 0.235 38.652 38.487 -0.116 0.000 0.978 255 N HN 0.347 nan 8.380 nan 0.000 0.448 256 I N -0.672 119.751 120.570 -0.246 0.000 3.393 256 I HA -0.045 3.915 4.170 -0.349 0.000 0.250 256 I C 1.494 177.570 176.117 -0.069 0.000 1.122 256 I CA 0.156 61.392 61.300 -0.107 0.000 1.484 256 I CB -0.254 37.732 38.000 -0.023 0.000 1.468 256 I HN -0.092 nan 8.210 nan 0.000 0.461 257 F N 1.065 121.023 119.950 0.012 0.000 2.604 257 F HA 0.071 4.391 4.527 -0.344 0.000 0.298 257 F C 1.858 177.640 175.800 -0.030 0.000 1.131 257 F CA 0.562 58.550 58.000 -0.019 0.000 1.457 257 F CB -1.093 37.888 39.000 -0.032 0.000 1.095 257 F HN 0.056 nan 8.300 nan 0.000 0.574 258 Q N 0.395 120.182 119.800 -0.022 0.000 2.247 258 Q HA 0.155 4.286 4.340 -0.349 0.000 0.204 258 Q C 0.654 176.657 176.000 0.005 0.000 0.872 258 Q CA -0.170 55.654 55.803 0.035 0.000 0.951 258 Q CB 0.346 29.065 28.738 -0.031 0.000 1.099 258 Q HN 0.394 nan 8.270 nan 0.000 0.501 259 S N 0.053 115.756 115.700 0.006 0.000 2.617 259 S HA 0.045 4.306 4.470 -0.349 0.000 0.269 259 S C 0.546 175.158 174.600 0.021 0.000 1.292 259 S CA -0.609 57.615 58.200 0.040 0.000 1.010 259 S CB 0.846 64.093 63.200 0.079 0.000 0.944 259 S HN 0.118 nan 8.310 nan 0.000 0.536 260 D N 0.793 121.194 120.400 0.002 0.000 2.347 260 D HA 0.028 4.459 4.640 -0.349 0.000 0.215 260 D C -0.017 175.989 176.300 -0.490 0.000 0.976 260 D CA 1.002 54.869 54.000 -0.222 0.000 0.884 260 D CB -0.063 40.579 40.800 -0.263 0.000 0.915 260 D HN 0.576 nan 8.370 nan 0.000 0.526 261 H N -0.858 118.269 119.070 0.095 0.000 2.429 261 H HA 0.180 4.528 4.556 -0.348 0.000 0.231 261 H C -1.845 173.544 175.328 0.102 0.000 1.416 261 H CA -1.270 54.815 56.048 0.061 0.000 1.443 261 H CB 1.695 31.448 29.762 -0.016 0.000 1.591 261 H HN -0.054 nan 8.280 nan 0.000 0.507 262 P HA -0.176 nan 4.420 nan 0.000 0.213 262 P C 1.875 179.208 177.300 0.055 0.000 1.170 262 P CA 0.775 63.924 63.100 0.082 0.000 0.898 262 P CB 0.469 32.196 31.700 0.045 0.000 0.787 263 V N 0.269 120.175 119.914 -0.014 0.000 2.282 263 V HA -0.306 3.604 4.120 -0.349 0.000 0.249 263 V C 2.521 178.556 176.094 -0.098 0.000 1.057 263 V CA 2.385 64.590 62.300 -0.158 0.000 1.032 263 V CB -1.879 29.780 31.823 -0.273 0.000 0.645 263 V HN 0.117 nan 8.190 nan 0.000 0.447 264 A N -0.385 122.439 122.820 0.006 0.000 1.883 264 A HA -0.306 3.804 4.320 -0.349 0.000 0.217 264 A C 2.195 179.905 177.584 0.211 0.000 1.186 264 A CA 2.564 54.638 52.037 0.061 0.000 0.624 264 A CB -0.616 18.363 19.000 -0.034 0.000 0.822 264 A HN 0.486 nan 8.150 nan 0.000 0.444 265 M N -0.254 119.524 119.600 0.298 0.000 2.106 265 M HA -0.163 4.107 4.480 -0.349 0.000 0.259 265 M C 2.092 178.444 176.300 0.087 0.000 1.068 265 M CA 1.991 57.395 55.300 0.173 0.000 1.100 265 M CB -0.619 32.038 32.600 0.096 0.000 1.351 265 M HN 0.453 nan 8.290 nan 0.000 0.404 266 M N -0.621 119.022 119.600 0.071 0.000 2.117 266 M HA -0.256 4.014 4.480 -0.349 0.000 0.262 266 M C 2.061 178.412 176.300 0.085 0.000 1.065 266 M CA 1.847 57.190 55.300 0.072 0.000 1.114 266 M CB -0.631 32.014 32.600 0.074 0.000 1.361 266 M HN 0.236 nan 8.290 nan 0.000 0.408 267 K N 0.373 120.813 120.400 0.067 0.000 2.097 267 K HA -0.083 4.028 4.320 -0.349 0.000 0.206 267 K C 2.141 178.808 176.600 0.111 0.000 1.049 267 K CA 1.352 57.692 56.287 0.089 0.000 0.933 267 K CB -0.275 32.256 32.500 0.051 0.000 0.717 267 K HN 0.296 nan 8.250 nan 0.000 0.442 268 A N 1.175 124.060 122.820 0.109 0.000 1.858 268 A HA -0.140 3.970 4.320 -0.349 0.000 0.216 268 A C 2.399 180.040 177.584 0.094 0.000 1.190 268 A CA 1.571 53.674 52.037 0.110 0.000 0.617 268 A CB -0.838 18.229 19.000 0.111 0.000 0.827 268 A HN 0.062 nan 8.150 nan 0.000 0.443 269 V N 0.461 120.417 119.914 0.069 0.000 2.324 269 V HA -0.328 3.582 4.120 -0.349 0.000 0.250 269 V C 2.731 178.859 176.094 0.057 0.000 1.060 269 V CA 2.187 64.514 62.300 0.045 0.000 1.042 269 V CB -0.932 30.908 31.823 0.029 0.000 0.650 269 V HN 0.579 nan 8.190 nan 0.000 0.450 270 Q N -0.162 119.702 119.800 0.106 0.000 2.050 270 Q HA -0.202 3.929 4.340 -0.349 0.000 0.202 270 Q C 2.521 178.610 176.000 0.149 0.000 0.980 270 Q CA 1.953 57.852 55.803 0.161 0.000 0.840 270 Q CB -0.572 28.290 28.738 0.207 0.000 0.898 270 Q HN 0.669 nan 8.270 nan 0.000 0.424 271 A N 0.650 123.587 122.820 0.196 0.000 1.908 271 A HA -0.152 3.959 4.320 -0.349 0.000 0.218 271 A C 2.444 180.135 177.584 0.178 0.000 1.181 271 A CA 1.728 53.925 52.037 0.266 0.000 0.627 271 A CB -0.749 18.373 19.000 0.204 0.000 0.818 271 A HN 0.213 nan 8.150 nan 0.000 0.445 272 V N -0.724 119.259 119.914 0.117 0.000 2.358 272 V HA -0.197 3.713 4.120 -0.349 0.000 0.246 272 V C 2.538 178.624 176.094 -0.014 0.000 1.047 272 V CA 1.938 64.296 62.300 0.097 0.000 1.035 272 V CB -0.658 31.225 31.823 0.101 0.000 0.658 272 V HN 0.369 nan 8.190 nan 0.000 0.452 273 V N -0.712 119.144 119.914 -0.097 0.000 2.346 273 V HA -0.167 3.743 4.120 -0.349 0.000 0.244 273 V C 2.316 178.199 176.094 -0.351 0.000 1.037 273 V CA 1.826 63.973 62.300 -0.256 0.000 1.029 273 V CB -0.697 30.915 31.823 -0.352 0.000 0.663 273 V HN 0.598 nan 8.190 nan 0.000 0.454 274 H N -1.234 117.699 119.070 -0.228 0.000 2.520 274 H HA 0.134 4.481 4.556 -0.348 0.000 0.279 274 H C 1.304 176.392 175.328 -0.400 0.000 0.990 274 H CA 1.052 56.865 56.048 -0.392 0.000 1.288 274 H CB 0.288 29.671 29.762 -0.632 0.000 1.446 274 H HN 0.517 nan 8.280 nan 0.000 0.538 275 H N 0.157 119.306 119.070 0.131 0.000 2.581 275 H HA 0.131 4.473 4.556 -0.357 0.000 0.275 275 H C 0.259 175.633 175.328 0.076 0.000 1.126 275 H CA -0.359 55.746 56.048 0.095 0.000 1.097 275 H CB 0.368 30.187 29.762 0.094 0.000 1.626 275 H HN 0.134 nan 8.280 nan 0.000 0.565 276 N N 1.625 120.397 118.700 0.119 0.000 2.693 276 N HA -0.178 4.353 4.740 -0.349 0.000 0.249 276 N C 0.087 175.713 175.510 0.192 0.000 1.119 276 N CA 0.735 53.851 53.050 0.109 0.000 0.717 276 N CB -0.588 37.951 38.487 0.087 0.000 1.071 276 N HN 0.481 nan 8.380 nan 0.000 0.555 277 E N 0.274 120.598 120.200 0.208 0.000 2.438 277 E HA 0.035 4.175 4.350 -0.349 0.000 0.261 277 E C 1.004 177.785 176.600 0.301 0.000 1.103 277 E CA 0.461 56.988 56.400 0.210 0.000 0.959 277 E CB 0.440 30.248 29.700 0.180 0.000 0.958 277 E HN 0.439 nan 8.360 nan 0.000 0.447 278 T N -2.017 112.643 114.554 0.178 0.000 2.874 278 T HA 0.474 4.614 4.350 -0.349 0.000 0.281 278 T C 1.199 175.869 174.700 -0.049 0.000 0.994 278 T CA -0.241 61.858 62.100 -0.001 0.000 1.015 278 T CB 1.455 70.248 68.868 -0.124 0.000 1.028 278 T HN 0.371 nan 8.240 nan 0.000 0.523 279 A N 1.158 123.818 122.820 -0.267 0.000 1.908 279 A HA -0.084 4.026 4.320 -0.349 0.000 0.218 279 A C 1.977 179.537 177.584 -0.041 0.000 1.181 279 A CA 1.797 53.760 52.037 -0.124 0.000 0.627 279 A CB -1.036 17.832 19.000 -0.220 0.000 0.818 279 A HN 0.902 nan 8.150 nan 0.000 0.445 280 D N -0.635 119.718 120.400 -0.078 0.000 2.077 280 D HA -0.111 4.319 4.640 -0.349 0.000 0.196 280 D C 2.165 178.509 176.300 0.073 0.000 0.986 280 D CA 0.885 54.892 54.000 0.011 0.000 0.829 280 D CB -0.402 40.378 40.800 -0.034 0.000 0.983 280 D HN 0.106 nan 8.370 nan 0.000 0.453 281 R N 0.806 121.326 120.500 0.033 0.000 2.113 281 R HA -0.125 4.006 4.340 -0.349 0.000 0.244 281 R C 2.149 178.494 176.300 0.075 0.000 1.142 281 R CA 1.413 57.541 56.100 0.048 0.000 0.953 281 R CB -1.058 29.268 30.300 0.043 0.000 0.860 281 R HN 0.213 nan 8.270 nan 0.000 0.438 282 A N -0.308 122.569 122.820 0.095 0.000 1.902 282 A HA -0.212 3.899 4.320 -0.349 0.000 0.217 282 A C 2.109 179.783 177.584 0.149 0.000 1.181 282 A CA 1.386 53.492 52.037 0.116 0.000 0.623 282 A CB -0.836 18.237 19.000 0.120 0.000 0.818 282 A HN 0.440 nan 8.150 nan 0.000 0.443 283 Y N 1.045 121.365 120.300 0.033 0.000 2.256 283 Y HA -0.189 4.138 4.550 -0.371 0.000 0.288 283 Y C 2.108 178.078 175.900 0.117 0.000 1.155 283 Y CA 2.070 60.209 58.100 0.065 0.000 1.203 283 Y CB -0.250 38.218 38.460 0.014 0.000 0.980 283 Y HN 0.518 nan 8.280 nan 0.000 0.530 284 E N -0.611 119.600 120.200 0.017 0.000 2.158 284 E HA -0.152 3.989 4.350 -0.349 0.000 0.191 284 E C 2.144 178.699 176.600 -0.076 0.000 0.982 284 E CA 0.558 56.915 56.400 -0.073 0.000 0.823 284 E CB -0.224 29.469 29.700 -0.011 0.000 0.766 284 E HN 0.331 nan 8.360 nan 0.000 0.468 285 L N 0.644 121.859 121.223 -0.013 0.000 2.127 285 L HA -0.200 3.931 4.340 -0.349 0.000 0.211 285 L C 2.102 178.954 176.870 -0.030 0.000 1.089 285 L CA 1.815 56.651 54.840 -0.007 0.000 0.757 285 L CB -0.525 41.561 42.059 0.044 0.000 0.899 285 L HN 0.232 nan 8.230 nan 0.000 0.434 286 Y N 0.173 120.370 120.300 -0.170 0.000 2.286 286 Y HA -0.115 4.226 4.550 -0.349 0.000 0.293 286 Y C 2.360 178.065 175.900 -0.325 0.000 1.124 286 Y CA 1.317 59.286 58.100 -0.217 0.000 1.178 286 Y CB -0.146 38.199 38.460 -0.192 0.000 1.010 286 Y HN 0.102 nan 8.280 nan 0.000 0.536 287 L N 0.051 120.989 121.223 -0.475 0.000 2.291 287 L HA -0.105 4.026 4.340 -0.349 0.000 0.214 287 L C 2.455 179.101 176.870 -0.373 0.000 1.120 287 L CA 1.183 55.714 54.840 -0.515 0.000 0.799 287 L CB -0.647 41.171 42.059 -0.402 0.000 0.925 287 L HN 0.339 nan 8.230 nan 0.000 0.446 288 S N -1.601 113.934 115.700 -0.274 0.000 2.461 288 S HA 0.004 4.265 4.470 -0.349 0.000 0.228 288 S C 0.753 175.224 174.600 -0.216 0.000 1.005 288 S CA 0.095 58.177 58.200 -0.197 0.000 0.942 288 S CB 0.080 63.205 63.200 -0.125 0.000 0.776 288 S HN 0.362 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.026 120.200 -0.290 0.000 2.725 289 E HA 0.000 4.141 4.350 -0.349 0.000 0.291 289 E CA 0.000 56.226 56.400 -0.290 0.000 0.976 289 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440