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 2r9q_1_C DATA FIRST_RESID 9 DATA SEQUENCE RTTGILADGA IRALFAGDKL KSEADLDVDQ VQPASLDLRL GSKAYRVRAS DATA SEQUENCE FMPGPGTRVI DKLNRXXLHE VDLSQGAVLE TGCVYIVPLM ESLALPADMS DATA SEQUENCE ASANPKSSTG RLDIFTRVMT DNAQEFDKIP AGYTGPLYLE ISPRTFPIVV DATA SEQUENCE RRGSRLSQIR FRIGHALLNE SEVLKLHETE TLVASXNPNV TXXGIALSID DATA SEQUENCE LKGFGENGLI GYRGKHHTAV VDVDKKAQHD VLDFWEPLFA RGRAELILDP DATA SEQUENCE DEFYILVSRE AVHVPPLYAA EMTPFDPLVG EFRVHYAGFF DPGFGHAQXX DATA SEQUENCE GTGSRAVLEV RSHEVPFILE HGQIVGRLVY EHMLEKPE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.276 176.300 -0.040 0.000 0.893 9 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 9 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 10 T N -3.537 110.997 114.554 -0.033 0.000 3.054 10 T HA 0.086 4.435 4.350 -0.002 0.000 0.255 10 T C 0.551 175.250 174.700 -0.001 0.000 1.035 10 T CA 0.388 62.480 62.100 -0.013 0.000 0.941 10 T CB 0.145 69.008 68.868 -0.008 0.000 1.026 10 T HN 0.674 nan 8.240 nan 0.000 0.533 11 T N -1.594 112.956 114.554 -0.007 0.000 2.900 11 T HA 0.779 5.127 4.350 -0.002 0.000 0.295 11 T C 0.046 174.756 174.700 0.017 0.000 1.044 11 T CA -0.275 61.835 62.100 0.017 0.000 0.995 11 T CB 1.941 70.827 68.868 0.030 0.000 1.072 11 T HN 0.947 nan 8.240 nan 0.000 0.473 12 G N 1.056 109.880 108.800 0.041 0.000 2.357 12 G HA2 0.309 4.268 3.960 -0.002 0.000 0.289 12 G HA3 0.309 4.268 3.960 -0.002 0.000 0.289 12 G C -1.545 173.378 174.900 0.039 0.000 1.302 12 G CA -0.934 44.193 45.100 0.045 0.000 0.936 12 G HN 0.954 nan 8.290 nan 0.000 0.513 13 I N 0.700 121.285 120.570 0.024 0.000 2.395 13 I HA 0.305 4.473 4.170 -0.002 0.000 0.289 13 I C 0.336 176.467 176.117 0.024 0.000 1.023 13 I CA -0.615 60.695 61.300 0.017 0.000 1.350 13 I CB 1.114 39.100 38.000 -0.023 0.000 1.409 13 I HN 0.329 nan 8.210 nan 0.000 0.507 14 L N 6.491 127.747 121.223 0.055 0.000 2.559 14 L HA 0.131 4.469 4.340 -0.002 0.000 0.274 14 L C 0.712 177.599 176.870 0.029 0.000 1.205 14 L CA 0.788 55.654 54.840 0.043 0.000 0.907 14 L CB -0.016 42.075 42.059 0.053 0.000 1.153 14 L HN 0.696 nan 8.230 nan 0.000 0.490 15 A N 2.435 125.260 122.820 0.008 0.000 2.271 15 A HA 0.393 4.711 4.320 -0.002 0.000 0.288 15 A C 1.084 178.670 177.584 0.004 0.000 1.094 15 A CA -0.105 51.935 52.037 0.004 0.000 0.828 15 A CB 0.215 19.214 19.000 -0.001 0.000 1.091 15 A HN 0.882 nan 8.150 nan 0.000 0.493 16 D N 0.723 121.127 120.400 0.006 0.000 2.200 16 D HA -0.217 4.421 4.640 -0.002 0.000 0.192 16 D C 1.532 177.829 176.300 -0.004 0.000 1.008 16 D CA 2.176 56.178 54.000 0.003 0.000 0.872 16 D CB -1.057 39.747 40.800 0.005 0.000 0.923 16 D HN 0.584 nan 8.370 nan 0.000 0.447 17 G N 0.444 109.242 108.800 -0.004 0.000 2.440 17 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.218 17 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.218 17 G C 1.798 176.690 174.900 -0.014 0.000 1.154 17 G CA 1.709 46.806 45.100 -0.005 0.000 0.767 17 G HN 0.589 nan 8.290 nan 0.000 0.552 18 A N 0.488 123.294 122.820 -0.025 0.000 1.969 18 A HA 0.126 4.445 4.320 -0.002 0.000 0.218 18 A C 2.374 179.906 177.584 -0.087 0.000 1.169 18 A CA 1.135 53.144 52.037 -0.046 0.000 0.635 18 A CB -0.271 18.704 19.000 -0.042 0.000 0.810 18 A HN 0.400 nan 8.150 nan 0.000 0.445 19 I N -1.042 119.476 120.570 -0.087 0.000 2.353 19 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 19 I C 2.668 178.743 176.117 -0.071 0.000 1.119 19 I CA 1.049 62.258 61.300 -0.151 0.000 1.417 19 I CB -0.302 37.649 38.000 -0.082 0.000 1.078 19 I HN 0.241 nan 8.210 nan 0.000 0.421 20 R N 0.949 121.444 120.500 -0.008 0.000 2.096 20 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 20 R C 2.469 178.816 176.300 0.078 0.000 1.127 20 R CA 1.422 57.565 56.100 0.072 0.000 0.968 20 R CB -0.471 29.863 30.300 0.057 0.000 0.861 20 R HN 0.346 nan 8.270 nan 0.000 0.440 21 A N 1.101 123.928 122.820 0.011 0.000 1.972 21 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 21 A C 2.117 179.686 177.584 -0.026 0.000 1.169 21 A CA 1.085 53.116 52.037 -0.011 0.000 0.635 21 A CB -0.447 18.537 19.000 -0.026 0.000 0.810 21 A HN 0.175 nan 8.150 nan 0.000 0.446 22 L N -2.184 119.009 121.223 -0.051 0.000 2.056 22 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 22 L C 2.456 179.340 176.870 0.024 0.000 1.078 22 L CA 1.463 56.260 54.840 -0.070 0.000 0.749 22 L CB -0.536 41.395 42.059 -0.215 0.000 0.901 22 L HN 0.486 nan 8.230 nan 0.000 0.433 23 F N 0.924 120.814 119.950 -0.100 0.000 2.163 23 F HA -0.108 4.418 4.527 -0.002 0.000 0.297 23 F C 2.434 178.208 175.800 -0.044 0.000 1.094 23 F CA 0.840 58.804 58.000 -0.061 0.000 1.290 23 F CB -0.436 38.535 39.000 -0.049 0.000 1.017 23 F HN -0.018 nan 8.300 nan 0.000 0.483 24 A N 0.351 123.100 122.820 -0.119 0.000 1.892 24 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 24 A C 2.385 179.873 177.584 -0.160 0.000 1.188 24 A CA 1.836 53.765 52.037 -0.180 0.000 0.631 24 A CB -1.810 17.145 19.000 -0.075 0.000 0.822 24 A HN 0.487 nan 8.150 nan 0.000 0.447 25 G N -1.784 106.958 108.800 -0.097 0.000 2.848 25 G HA2 0.228 4.187 3.960 -0.002 0.000 0.208 25 G HA3 0.228 4.187 3.960 -0.002 0.000 0.208 25 G C 0.134 174.991 174.900 -0.072 0.000 1.152 25 G CA 0.800 45.855 45.100 -0.076 0.000 0.789 25 G HN 0.467 nan 8.290 nan 0.000 0.531 26 D N -0.619 119.726 120.400 -0.092 0.000 2.945 26 D HA -0.143 4.496 4.640 -0.002 0.000 0.225 26 D C 1.560 177.851 176.300 -0.015 0.000 1.158 26 D CA 1.131 55.096 54.000 -0.058 0.000 0.805 26 D CB -0.715 40.047 40.800 -0.064 0.000 1.098 26 D HN 0.472 nan 8.370 nan 0.000 0.426 27 K N -0.551 119.843 120.400 -0.009 0.000 2.137 27 K HA 0.015 4.333 4.320 -0.002 0.000 0.202 27 K C 1.165 177.786 176.600 0.036 0.000 1.052 27 K CA 0.285 56.572 56.287 0.001 0.000 0.961 27 K CB 0.477 32.961 32.500 -0.028 0.000 0.741 27 K HN 0.115 nan 8.250 nan 0.000 0.452 28 L N 1.920 123.177 121.223 0.056 0.000 2.287 28 L HA 0.267 4.606 4.340 -0.002 0.000 0.287 28 L C -1.172 175.837 176.870 0.232 0.000 1.022 28 L CA -0.202 54.716 54.840 0.130 0.000 0.814 28 L CB 1.044 43.154 42.059 0.086 0.000 1.217 28 L HN -0.131 nan 8.230 nan 0.000 0.420 29 K N 3.137 123.651 120.400 0.190 0.000 2.281 29 K HA 0.780 5.098 4.320 -0.002 0.000 0.242 29 K C -1.050 175.664 176.600 0.189 0.000 0.971 29 K CA -0.829 55.574 56.287 0.194 0.000 0.834 29 K CB 2.063 34.622 32.500 0.098 0.000 1.181 29 K HN 0.583 nan 8.250 nan 0.000 0.435 30 S N -0.013 115.813 115.700 0.209 0.000 2.579 30 S HA 0.157 4.625 4.470 -0.002 0.000 0.272 30 S C 0.099 174.762 174.600 0.106 0.000 1.141 30 S CA -0.624 57.654 58.200 0.129 0.000 0.843 30 S CB 1.431 64.685 63.200 0.090 0.000 1.122 30 S HN 0.685 nan 8.310 nan 0.000 0.468 31 E N 0.715 120.951 120.200 0.061 0.000 2.150 31 E HA 0.101 4.449 4.350 -0.002 0.000 0.193 31 E C 0.612 177.244 176.600 0.053 0.000 0.985 31 E CA 0.944 57.372 56.400 0.047 0.000 0.814 31 E CB 0.101 29.817 29.700 0.027 0.000 0.752 31 E HN 0.548 nan 8.360 nan 0.000 0.466 32 A N 0.754 123.609 122.820 0.059 0.000 2.485 32 A HA 0.291 4.609 4.320 -0.002 0.000 0.292 32 A C -0.965 176.679 177.584 0.100 0.000 1.147 32 A CA -0.825 51.250 52.037 0.062 0.000 0.750 32 A CB 1.325 20.344 19.000 0.031 0.000 1.331 32 A HN -0.057 nan 8.150 nan 0.000 0.419 33 D N 0.180 120.651 120.400 0.117 0.000 2.419 33 D HA 0.214 4.853 4.640 -0.002 0.000 0.236 33 D C 0.120 176.424 176.300 0.007 0.000 1.165 33 D CA 0.410 54.507 54.000 0.161 0.000 0.882 33 D CB 0.251 41.132 40.800 0.134 0.000 1.201 33 D HN 0.380 nan 8.370 nan 0.000 0.443 34 L N 2.120 123.260 121.223 -0.138 0.000 2.464 34 L HA 0.148 4.486 4.340 -0.002 0.000 0.264 34 L C 0.845 177.654 176.870 -0.102 0.000 1.199 34 L CA -0.686 54.025 54.840 -0.215 0.000 0.818 34 L CB 0.295 42.098 42.059 -0.427 0.000 1.102 34 L HN 0.346 nan 8.230 nan 0.000 0.473 35 D N 0.363 120.712 120.400 -0.084 0.000 2.382 35 D HA -0.028 4.610 4.640 -0.002 0.000 0.240 35 D C 0.957 177.227 176.300 -0.050 0.000 1.146 35 D CA -0.163 53.806 54.000 -0.051 0.000 0.897 35 D CB 1.579 42.353 40.800 -0.044 0.000 1.197 35 D HN 0.296 nan 8.370 nan 0.000 0.432 36 V N 1.371 121.267 119.914 -0.030 0.000 2.392 36 V HA -0.239 3.879 4.120 -0.002 0.000 0.249 36 V C 1.192 177.271 176.094 -0.025 0.000 1.059 36 V CA 2.372 64.659 62.300 -0.022 0.000 1.051 36 V CB -0.253 31.562 31.823 -0.012 0.000 0.658 36 V HN 0.593 nan 8.190 nan 0.000 0.455 37 D N -1.739 118.645 120.400 -0.027 0.000 2.388 37 D HA -0.026 4.613 4.640 -0.002 0.000 0.221 37 D C 1.683 177.965 176.300 -0.029 0.000 1.133 37 D CA 0.059 54.045 54.000 -0.023 0.000 0.831 37 D CB 0.129 40.917 40.800 -0.019 0.000 0.962 37 D HN 0.540 nan 8.370 nan 0.000 0.502 38 Q N 0.218 119.992 119.800 -0.044 0.000 2.167 38 Q HA -0.005 4.333 4.340 -0.002 0.000 0.202 38 Q C 0.218 176.196 176.000 -0.037 0.000 0.970 38 Q CA 0.672 56.446 55.803 -0.048 0.000 0.855 38 Q CB 0.448 29.138 28.738 -0.080 0.000 0.911 38 Q HN 0.120 nan 8.270 nan 0.000 0.438 39 V N 2.541 122.430 119.914 -0.041 0.000 2.530 39 V HA 0.079 4.198 4.120 -0.002 0.000 0.282 39 V C 0.081 176.172 176.094 -0.005 0.000 1.048 39 V CA -0.170 62.118 62.300 -0.019 0.000 0.997 39 V CB 1.288 33.094 31.823 -0.029 0.000 0.987 39 V HN 0.252 nan 8.190 nan 0.000 0.477 40 Q N 5.314 125.119 119.800 0.007 0.000 2.333 40 Q HA 0.417 4.755 4.340 -0.002 0.000 0.266 40 Q C -1.900 174.107 176.000 0.011 0.000 1.053 40 Q CA -2.128 53.681 55.803 0.009 0.000 0.890 40 Q CB 0.651 29.396 28.738 0.011 0.000 1.337 40 Q HN 0.274 nan 8.270 nan 0.000 0.474 41 P HA -0.116 nan 4.420 nan 0.000 0.216 41 P C 0.203 177.507 177.300 0.007 0.000 1.150 41 P CA 1.960 65.070 63.100 0.017 0.000 0.843 41 P CB 0.303 32.022 31.700 0.031 0.000 0.787 42 A N -2.142 120.672 122.820 -0.010 0.000 2.592 42 A HA 0.504 4.822 4.320 -0.002 0.000 0.290 42 A C 0.235 177.760 177.584 -0.099 0.000 0.998 42 A CA 0.180 52.191 52.037 -0.044 0.000 0.983 42 A CB 0.047 19.009 19.000 -0.064 0.000 1.240 42 A HN 0.199 nan 8.150 nan 0.000 0.535 43 S N -1.147 114.525 115.700 -0.047 0.000 2.611 43 S HA 0.721 5.190 4.470 -0.002 0.000 0.268 43 S C -1.534 173.092 174.600 0.044 0.000 1.156 43 S CA -0.664 57.506 58.200 -0.049 0.000 0.817 43 S CB 1.184 64.299 63.200 -0.140 0.000 1.122 43 S HN 1.024 nan 8.310 nan 0.000 0.466 44 L N 1.527 122.796 121.223 0.078 0.000 2.333 44 L HA 0.692 5.031 4.340 -0.002 0.000 0.280 44 L C -1.323 175.572 176.870 0.041 0.000 1.004 44 L CA -0.096 54.795 54.840 0.084 0.000 0.820 44 L CB 1.308 43.483 42.059 0.194 0.000 1.247 44 L HN 0.750 nan 8.230 nan 0.000 0.416 45 D N 4.299 124.709 120.400 0.017 0.000 2.382 45 D HA 0.362 5.001 4.640 -0.002 0.000 0.245 45 D C -0.473 175.826 176.300 -0.001 0.000 1.120 45 D CA 0.524 54.527 54.000 0.005 0.000 0.890 45 D CB 0.902 41.696 40.800 -0.010 0.000 1.201 45 D HN 0.438 nan 8.370 nan 0.000 0.433 46 L N 2.288 123.509 121.223 -0.003 0.000 2.317 46 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 46 L C 0.603 177.462 176.870 -0.018 0.000 1.024 46 L CA -0.762 54.074 54.840 -0.007 0.000 0.810 46 L CB 1.338 43.395 42.059 -0.004 0.000 1.240 46 L HN 0.084 nan 8.230 nan 0.000 0.427 47 R N 2.821 123.309 120.500 -0.020 0.000 2.532 47 R HA 0.590 4.929 4.340 -0.002 0.000 0.295 47 R C -0.952 175.335 176.300 -0.022 0.000 0.968 47 R CA -0.927 55.159 56.100 -0.024 0.000 0.916 47 R CB 1.718 32.002 30.300 -0.027 0.000 1.124 47 R HN 0.472 nan 8.270 nan 0.000 0.463 48 L N 1.710 122.919 121.223 -0.023 0.000 2.456 48 L HA 0.208 4.546 4.340 -0.002 0.000 0.272 48 L C 1.273 178.132 176.870 -0.019 0.000 1.189 48 L CA -0.097 54.731 54.840 -0.019 0.000 0.846 48 L CB 0.376 42.421 42.059 -0.023 0.000 1.111 48 L HN 0.777 nan 8.230 nan 0.000 0.475 49 G N 0.763 109.555 108.800 -0.014 0.000 2.531 49 G HA2 0.170 4.128 3.960 -0.002 0.000 0.253 49 G HA3 0.170 4.128 3.960 -0.002 0.000 0.253 49 G C 0.645 175.533 174.900 -0.019 0.000 1.439 49 G CA -0.339 44.754 45.100 -0.011 0.000 1.056 49 G HN 0.586 nan 8.290 nan 0.000 0.555 50 S N -1.104 114.585 115.700 -0.019 0.000 2.528 50 S HA 0.181 4.649 4.470 -0.002 0.000 0.219 50 S C 0.652 175.215 174.600 -0.063 0.000 0.985 50 S CA 0.266 58.447 58.200 -0.032 0.000 0.914 50 S CB 0.102 63.290 63.200 -0.020 0.000 0.776 50 S HN 0.313 nan 8.310 nan 0.000 0.526 51 K N 0.873 121.223 120.400 -0.084 0.000 2.371 51 K HA 0.813 5.132 4.320 -0.002 0.000 0.251 51 K C -0.737 175.726 176.600 -0.228 0.000 0.934 51 K CA -0.732 55.436 56.287 -0.198 0.000 0.798 51 K CB 1.831 34.160 32.500 -0.286 0.000 1.204 51 K HN 0.194 nan 8.250 nan 0.000 0.427 52 A N 1.466 124.127 122.820 -0.265 0.000 2.355 52 A HA 0.821 5.140 4.320 -0.002 0.000 0.324 52 A C -1.420 175.988 177.584 -0.295 0.000 1.117 52 A CA -0.665 51.280 52.037 -0.154 0.000 0.785 52 A CB 0.594 19.585 19.000 -0.016 0.000 1.254 52 A HN 0.777 nan 8.150 nan 0.000 0.453 53 Y N 1.242 121.658 120.300 0.195 0.000 2.342 53 Y HA 0.424 4.973 4.550 -0.002 0.000 0.338 53 Y C 0.805 176.833 175.900 0.213 0.000 0.965 53 Y CA -0.427 57.779 58.100 0.178 0.000 1.159 53 Y CB 1.133 39.683 38.460 0.151 0.000 1.157 53 Y HN 0.698 nan 8.280 nan 0.000 0.486 54 R N 4.000 124.698 120.500 0.329 0.000 2.316 54 R HA 0.420 4.758 4.340 -0.002 0.000 0.314 54 R C -0.852 175.513 176.300 0.109 0.000 1.069 54 R CA -0.165 56.028 56.100 0.155 0.000 0.959 54 R CB 0.190 30.607 30.300 0.195 0.000 0.987 54 R HN 0.649 nan 8.270 nan 0.000 0.446 55 V N 2.228 122.148 119.914 0.009 0.000 2.919 55 V HA 0.459 4.577 4.120 -0.002 0.000 0.316 55 V C 0.997 177.085 176.094 -0.009 0.000 1.077 55 V CA -1.044 61.291 62.300 0.058 0.000 0.977 55 V CB 1.918 33.839 31.823 0.163 0.000 1.039 55 V HN 0.776 nan 8.190 nan 0.000 0.441 56 R N 2.241 122.754 120.500 0.021 0.000 2.075 56 R HA 0.449 4.787 4.340 -0.002 0.000 0.232 56 R C 0.566 176.868 176.300 0.002 0.000 1.126 56 R CA 1.739 57.839 56.100 0.001 0.000 0.963 56 R CB -0.326 29.980 30.300 0.010 0.000 0.858 56 R HN 1.315 nan 8.270 nan 0.000 0.435 57 A N -1.405 121.446 122.820 0.052 0.000 2.606 57 A HA 0.511 4.830 4.320 -0.002 0.000 0.293 57 A C -0.925 176.748 177.584 0.149 0.000 1.082 57 A CA -0.408 51.667 52.037 0.064 0.000 0.685 57 A CB 1.222 20.258 19.000 0.060 0.000 1.284 57 A HN 0.179 nan 8.150 nan 0.000 0.408 58 S N -0.499 115.255 115.700 0.090 0.000 2.566 58 S HA 0.566 5.035 4.470 -0.002 0.000 0.280 58 S C -0.433 174.309 174.600 0.238 0.000 1.343 58 S CA 0.745 58.999 58.200 0.091 0.000 1.036 58 S CB -0.360 62.886 63.200 0.077 0.000 0.866 58 S HN 1.616 nan 8.310 nan 0.000 0.526 59 F N 1.369 121.428 119.950 0.182 0.000 2.678 59 F HA 0.685 5.211 4.527 -0.002 0.000 0.308 59 F C -1.074 174.834 175.800 0.179 0.000 1.118 59 F CA -1.481 56.600 58.000 0.134 0.000 0.959 59 F CB 1.125 40.158 39.000 0.055 0.000 1.305 59 F HN 0.447 nan 8.300 nan 0.000 0.443 60 M N 4.354 124.087 119.600 0.222 0.000 2.157 60 M HA 0.547 5.026 4.480 -0.002 0.000 0.354 60 M C -2.142 174.258 176.300 0.167 0.000 1.170 60 M CA -2.441 52.851 55.300 -0.014 0.000 1.060 60 M CB 1.456 33.955 32.600 -0.168 0.000 1.615 60 M HN 0.451 nan 8.290 nan 0.000 0.460 61 P HA 0.123 nan 4.420 nan 0.000 0.215 61 P C 0.050 177.382 177.300 0.054 0.000 1.157 61 P CA 1.379 64.571 63.100 0.153 0.000 0.863 61 P CB -0.128 31.637 31.700 0.109 0.000 0.787 62 G N -0.883 107.918 108.800 0.002 0.000 2.828 62 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.463 62 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.463 62 G C -2.720 172.180 174.900 -0.001 0.000 1.394 62 G CA -0.619 44.473 45.100 -0.013 0.000 0.862 62 G HN 0.086 nan 8.290 nan 0.000 0.540 63 P HA 0.263 nan 4.420 nan 0.000 0.264 63 P C 1.153 178.460 177.300 0.012 0.000 1.179 63 P CA 1.870 64.973 63.100 0.005 0.000 0.763 63 P CB 0.118 31.818 31.700 -0.001 0.000 0.806 64 G N 2.059 110.872 108.800 0.022 0.000 2.296 64 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.282 64 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.282 64 G C -0.062 174.852 174.900 0.023 0.000 1.014 64 G CA 0.480 45.594 45.100 0.023 0.000 0.812 64 G HN 0.679 nan 8.290 nan 0.000 0.508 65 T N 0.065 114.637 114.554 0.030 0.000 2.824 65 T HA 0.560 4.909 4.350 -0.002 0.000 0.282 65 T C 0.334 175.061 174.700 0.046 0.000 0.993 65 T CA -0.792 61.324 62.100 0.025 0.000 0.967 65 T CB 1.451 70.327 68.868 0.013 0.000 0.960 65 T HN 0.378 nan 8.240 nan 0.000 0.441 66 R N 1.985 122.507 120.500 0.037 0.000 2.340 66 R HA 0.310 4.648 4.340 -0.002 0.000 0.300 66 R C 1.253 177.557 176.300 0.006 0.000 1.069 66 R CA -0.457 55.673 56.100 0.051 0.000 0.984 66 R CB 0.819 31.150 30.300 0.053 0.000 1.003 66 R HN 0.406 nan 8.270 nan 0.000 0.459 67 V N 3.602 123.499 119.914 -0.029 0.000 2.324 67 V HA -0.284 3.834 4.120 -0.002 0.000 0.250 67 V C 2.051 178.027 176.094 -0.196 0.000 1.060 67 V CA 1.836 64.034 62.300 -0.171 0.000 1.042 67 V CB -0.496 30.926 31.823 -0.668 0.000 0.650 67 V HN 0.693 nan 8.190 nan 0.000 0.450 68 I N 0.421 120.907 120.570 -0.140 0.000 2.454 68 I HA -0.196 3.973 4.170 -0.002 0.000 0.254 68 I C 1.994 178.049 176.117 -0.104 0.000 1.156 68 I CA 1.498 62.741 61.300 -0.095 0.000 1.433 68 I CB -0.493 37.525 38.000 0.029 0.000 1.082 68 I HN 0.324 nan 8.210 nan 0.000 0.432 69 D N 0.545 120.898 120.400 -0.079 0.000 2.097 69 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 69 D C 2.091 178.300 176.300 -0.151 0.000 0.984 69 D CA 1.057 55.004 54.000 -0.088 0.000 0.826 69 D CB -0.208 40.557 40.800 -0.059 0.000 0.973 69 D HN 0.316 nan 8.370 nan 0.000 0.460 70 K N 0.359 120.637 120.400 -0.203 0.000 2.148 70 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 70 K C 2.080 178.404 176.600 -0.460 0.000 1.050 70 K CA 0.095 56.142 56.287 -0.400 0.000 0.942 70 K CB -0.185 31.941 32.500 -0.623 0.000 0.724 70 K HN 0.133 nan 8.250 nan 0.000 0.446 71 L N 1.639 122.683 121.223 -0.298 0.000 2.046 71 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 71 L C 0.877 177.605 176.870 -0.236 0.000 1.077 71 L CA 1.616 56.305 54.840 -0.252 0.000 0.747 71 L CB -1.128 40.722 42.059 -0.348 0.000 0.896 71 L HN 0.137 nan 8.230 nan 0.000 0.432 72 N N 0.073 118.653 118.700 -0.201 0.000 2.410 72 N HA 0.061 4.799 4.740 -0.002 0.000 0.231 72 N C 0.362 175.806 175.510 -0.109 0.000 1.172 72 N CA 0.143 53.113 53.050 -0.133 0.000 0.849 72 N CB 0.188 38.616 38.487 -0.098 0.000 1.116 72 N HN 0.358 nan 8.380 nan 0.000 0.485 77 H N -0.247 118.912 119.070 0.149 0.000 3.029 77 H HA 0.661 5.215 4.556 -0.002 0.000 0.358 77 H C -0.946 174.469 175.328 0.145 0.000 1.129 77 H CA 0.283 56.407 56.048 0.127 0.000 1.230 77 H CB 1.778 31.593 29.762 0.088 0.000 1.827 77 H HN 1.090 nan 8.280 nan 0.000 0.530 78 E N 4.293 124.225 120.200 -0.447 0.000 2.227 78 E HA 0.487 4.836 4.350 -0.002 0.000 0.282 78 E C -1.084 175.287 176.600 -0.382 0.000 1.015 78 E CA -0.866 55.340 56.400 -0.323 0.000 0.823 78 E CB 1.099 30.676 29.700 -0.205 0.000 1.081 78 E HN 0.396 nan 8.360 nan 0.000 0.396 79 V N 3.482 123.271 119.914 -0.209 0.000 2.628 79 V HA 0.212 4.330 4.120 -0.002 0.000 0.306 79 V C -0.448 175.571 176.094 -0.125 0.000 1.045 79 V CA -0.957 61.288 62.300 -0.091 0.000 0.905 79 V CB 1.823 33.654 31.823 0.013 0.000 0.997 79 V HN 0.741 nan 8.190 nan 0.000 0.436 80 D N 2.532 122.885 120.400 -0.079 0.000 2.232 80 D HA 0.424 5.062 4.640 -0.002 0.000 0.242 80 D C 0.433 176.697 176.300 -0.060 0.000 1.093 80 D CA -0.123 53.834 54.000 -0.072 0.000 0.845 80 D CB 1.356 42.127 40.800 -0.048 0.000 1.124 80 D HN 0.460 nan 8.370 nan 0.000 0.467 81 L N 2.636 123.821 121.223 -0.064 0.000 2.640 81 L HA 0.079 4.417 4.340 -0.002 0.000 0.230 81 L C 1.788 178.633 176.870 -0.042 0.000 1.123 81 L CA -0.052 54.754 54.840 -0.057 0.000 0.900 81 L CB 0.090 42.112 42.059 -0.062 0.000 1.146 81 L HN 0.360 nan 8.230 nan 0.000 0.484 82 S N 0.453 116.132 115.700 -0.035 0.000 2.402 82 S HA -0.274 4.195 4.470 -0.002 0.000 0.233 82 S C 2.167 176.753 174.600 -0.023 0.000 1.030 82 S CA 1.990 60.174 58.200 -0.026 0.000 1.003 82 S CB -0.235 62.952 63.200 -0.021 0.000 0.813 82 S HN 0.687 nan 8.310 nan 0.000 0.477 83 Q N 0.330 120.116 119.800 -0.024 0.000 2.511 83 Q HA 0.551 4.889 4.340 -0.002 0.000 0.236 83 Q C 0.875 176.861 176.000 -0.024 0.000 0.893 83 Q CA 0.700 56.491 55.803 -0.020 0.000 0.947 83 Q CB 0.148 28.878 28.738 -0.015 0.000 1.110 83 Q HN 0.825 nan 8.270 nan 0.000 0.591 84 G N -1.306 107.477 108.800 -0.030 0.000 2.226 84 G HA2 0.628 4.587 3.960 -0.002 0.000 0.257 84 G HA3 0.628 4.587 3.960 -0.002 0.000 0.257 84 G C -1.076 173.800 174.900 -0.040 0.000 1.732 84 G CA 0.098 45.177 45.100 -0.035 0.000 0.914 84 G HN 1.295 nan 8.290 nan 0.000 0.742 85 A N 0.875 123.659 122.820 -0.061 0.000 2.401 85 A HA 0.931 5.250 4.320 -0.002 0.000 0.310 85 A C -0.231 177.297 177.584 -0.094 0.000 1.075 85 A CA -0.394 51.600 52.037 -0.072 0.000 0.746 85 A CB 2.137 21.081 19.000 -0.094 0.000 1.277 85 A HN 2.241 nan 8.150 nan 0.000 0.425 86 V N 3.756 123.626 119.914 -0.074 0.000 2.432 86 V HA 0.568 4.687 4.120 -0.002 0.000 0.275 86 V C -0.723 175.288 176.094 -0.139 0.000 1.043 86 V CA -0.396 61.858 62.300 -0.077 0.000 0.925 86 V CB 0.517 32.327 31.823 -0.022 0.000 0.985 86 V HN 0.656 nan 8.190 nan 0.000 0.466 87 L N 6.974 128.078 121.223 -0.199 0.000 2.287 87 L HA 0.625 4.964 4.340 -0.002 0.000 0.287 87 L C 0.046 176.913 176.870 -0.005 0.000 1.022 87 L CA -0.634 54.007 54.840 -0.332 0.000 0.814 87 L CB 1.467 43.195 42.059 -0.551 0.000 1.217 87 L HN 0.565 nan 8.230 nan 0.000 0.420 88 E N 1.581 121.883 120.200 0.170 0.000 2.318 88 E HA 0.246 4.594 4.350 -0.002 0.000 0.265 88 E C 0.036 176.715 176.600 0.131 0.000 1.069 88 E CA -0.342 56.135 56.400 0.128 0.000 0.893 88 E CB 1.610 31.380 29.700 0.116 0.000 1.076 88 E HN 0.595 nan 8.360 nan 0.000 0.414 89 T N -2.116 112.466 114.554 0.047 0.000 2.919 89 T HA 0.381 4.730 4.350 -0.002 0.000 0.302 89 T C 1.153 175.854 174.700 0.000 0.000 1.031 89 T CA 0.143 62.250 62.100 0.012 0.000 1.127 89 T CB 0.889 69.727 68.868 -0.050 0.000 0.952 89 T HN 0.660 nan 8.240 nan 0.000 0.540 90 G N 1.083 109.873 108.800 -0.016 0.000 2.205 90 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.261 90 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.261 90 G C 0.362 175.228 174.900 -0.057 0.000 0.980 90 G CA 0.033 45.105 45.100 -0.046 0.000 0.632 90 G HN 1.073 nan 8.290 nan 0.000 0.533 91 C N 0.578 119.863 119.300 -0.025 0.000 2.405 91 C HA 0.716 5.174 4.460 -0.002 0.000 0.365 91 C C 0.809 175.660 174.990 -0.231 0.000 1.233 91 C CA -0.773 58.150 59.018 -0.158 0.000 2.230 91 C CB 1.430 29.061 27.740 -0.181 0.000 2.443 91 C HN 0.413 nan 8.230 nan 0.000 0.556 92 V N 2.592 122.269 119.914 -0.395 0.000 2.417 92 V HA 0.435 4.553 4.120 -0.002 0.000 0.291 92 V C -0.926 174.884 176.094 -0.473 0.000 1.024 92 V CA -0.449 61.701 62.300 -0.251 0.000 0.861 92 V CB 0.510 32.264 31.823 -0.116 0.000 0.985 92 V HN 0.815 nan 8.190 nan 0.000 0.436 93 Y N 4.088 124.440 120.300 0.087 0.000 2.446 93 Y HA 0.666 5.214 4.550 -0.002 0.000 0.345 93 Y C -0.052 175.919 175.900 0.118 0.000 0.984 93 Y CA -1.172 56.994 58.100 0.110 0.000 1.058 93 Y CB 1.888 40.399 38.460 0.084 0.000 1.220 93 Y HN 0.349 nan 8.280 nan 0.000 0.455 94 I N 4.009 124.768 120.570 0.316 0.000 2.378 94 I HA 0.387 4.556 4.170 -0.002 0.000 0.291 94 I C -0.867 175.477 176.117 0.379 0.000 0.992 94 I CA -0.884 60.591 61.300 0.292 0.000 1.154 94 I CB 1.346 39.506 38.000 0.268 0.000 1.315 94 I HN 0.317 nan 8.210 nan 0.000 0.448 95 V N 7.672 127.765 119.914 0.299 0.000 2.376 95 V HA 0.306 4.425 4.120 -0.002 0.000 0.287 95 V C -2.369 173.868 176.094 0.239 0.000 1.015 95 V CA -1.958 60.483 62.300 0.235 0.000 0.834 95 V CB 1.654 33.544 31.823 0.111 0.000 1.001 95 V HN 0.547 nan 8.190 nan 0.000 0.428 96 P HA 0.112 nan 4.420 nan 0.000 0.261 96 P C -0.184 177.076 177.300 -0.066 0.000 1.183 96 P CA 0.327 63.421 63.100 -0.011 0.000 0.761 96 P CB 0.438 32.191 31.700 0.090 0.000 0.785 97 L N 3.355 124.488 121.223 -0.150 0.000 2.453 97 L HA 0.253 4.592 4.340 -0.002 0.000 0.261 97 L C 2.064 178.896 176.870 -0.064 0.000 1.179 97 L CA -0.373 54.420 54.840 -0.077 0.000 0.813 97 L CB 0.229 42.251 42.059 -0.060 0.000 1.110 97 L HN 0.412 nan 8.230 nan 0.000 0.466 98 M N -0.005 119.577 119.600 -0.030 0.000 2.296 98 M HA -0.081 4.398 4.480 -0.002 0.000 0.265 98 M C 0.133 176.434 176.300 0.001 0.000 1.064 98 M CA 1.273 56.565 55.300 -0.013 0.000 1.109 98 M CB 0.007 32.602 32.600 -0.009 0.000 1.396 98 M HN 0.546 nan 8.290 nan 0.000 0.430 99 E N 0.499 120.701 120.200 0.004 0.000 2.277 99 E HA 0.302 4.650 4.350 -0.002 0.000 0.274 99 E C -0.381 176.247 176.600 0.048 0.000 1.022 99 E CA -0.346 56.076 56.400 0.037 0.000 0.853 99 E CB 1.221 30.950 29.700 0.049 0.000 1.086 99 E HN 0.145 nan 8.360 nan 0.000 0.397 100 S N 1.327 117.076 115.700 0.082 0.000 2.661 100 S HA 0.754 5.222 4.470 -0.002 0.000 0.285 100 S C -0.901 173.780 174.600 0.135 0.000 1.138 100 S CA -1.013 57.249 58.200 0.102 0.000 0.855 100 S CB 0.803 64.039 63.200 0.060 0.000 1.136 100 S HN 0.311 nan 8.310 nan 0.000 0.484 101 L N 0.240 121.548 121.223 0.142 0.000 2.341 101 L HA 0.881 5.220 4.340 -0.002 0.000 0.267 101 L C -0.441 176.445 176.870 0.027 0.000 1.009 101 L CA -1.100 53.830 54.840 0.149 0.000 0.819 101 L CB 2.266 44.509 42.059 0.307 0.000 1.323 101 L HN 1.006 nan 8.230 nan 0.000 0.425 102 A N 2.519 125.361 122.820 0.037 0.000 3.300 102 A HA 0.492 4.811 4.320 -0.002 0.000 0.300 102 A C -1.014 176.585 177.584 0.026 0.000 1.099 102 A CA -0.354 51.679 52.037 -0.007 0.000 0.846 102 A CB 0.210 19.199 19.000 -0.017 0.000 1.255 102 A HN 0.371 nan 8.150 nan 0.000 0.519 103 L N 1.487 122.750 121.223 0.067 0.000 2.439 103 L HA 0.402 4.740 4.340 -0.002 0.000 0.269 103 L C -1.962 174.942 176.870 0.057 0.000 1.179 103 L CA -1.348 53.546 54.840 0.091 0.000 0.828 103 L CB -0.205 41.959 42.059 0.174 0.000 1.106 103 L HN 0.309 nan 8.230 nan 0.000 0.467 104 P HA 0.053 nan 4.420 nan 0.000 0.269 104 P C 0.012 177.343 177.300 0.051 0.000 1.217 104 P CA -0.074 63.048 63.100 0.036 0.000 0.783 104 P CB 0.455 32.171 31.700 0.027 0.000 0.898 105 A N 2.261 125.105 122.820 0.040 0.000 1.978 105 A HA -0.209 4.109 4.320 -0.002 0.000 0.220 105 A C 1.489 179.103 177.584 0.050 0.000 1.170 105 A CA 2.149 54.213 52.037 0.044 0.000 0.636 105 A CB -1.146 17.873 19.000 0.031 0.000 0.810 105 A HN 0.678 nan 8.150 nan 0.000 0.448 106 D N -2.098 118.331 120.400 0.048 0.000 2.339 106 D HA 0.114 4.752 4.640 -0.002 0.000 0.217 106 D C 0.671 177.012 176.300 0.068 0.000 1.050 106 D CA 0.009 54.040 54.000 0.051 0.000 0.856 106 D CB -0.284 40.540 40.800 0.040 0.000 0.922 106 D HN 0.435 nan 8.370 nan 0.000 0.518 107 M N 1.587 121.237 119.600 0.083 0.000 2.180 107 M HA 0.311 4.789 4.480 -0.002 0.000 0.350 107 M C -0.687 175.697 176.300 0.141 0.000 1.125 107 M CA -0.368 55.002 55.300 0.116 0.000 1.031 107 M CB 1.337 34.009 32.600 0.120 0.000 1.623 107 M HN 0.016 nan 8.290 nan 0.000 0.451 108 S N 3.718 119.503 115.700 0.142 0.000 2.726 108 S HA 1.002 5.470 4.470 -0.002 0.000 0.308 108 S C -0.740 173.936 174.600 0.125 0.000 1.115 108 S CA -0.804 57.471 58.200 0.125 0.000 0.965 108 S CB 2.006 65.255 63.200 0.083 0.000 1.145 108 S HN 0.867 nan 8.310 nan 0.000 0.532 109 A N 0.547 123.394 122.820 0.046 0.000 2.527 109 A HA 0.929 5.247 4.320 -0.002 0.000 0.293 109 A C -0.396 177.150 177.584 -0.063 0.000 1.117 109 A CA -0.505 51.476 52.037 -0.094 0.000 0.723 109 A CB 1.426 20.243 19.000 -0.305 0.000 1.313 109 A HN 1.880 nan 8.150 nan 0.000 0.411 110 S N -0.587 115.078 115.700 -0.058 0.000 2.588 110 S HA 0.883 5.352 4.470 -0.002 0.000 0.275 110 S C -0.595 174.089 174.600 0.139 0.000 1.130 110 S CA -0.074 58.160 58.200 0.057 0.000 0.855 110 S CB 1.679 64.972 63.200 0.154 0.000 1.116 110 S HN 2.303 nan 8.310 nan 0.000 0.472 111 A N 1.818 124.699 122.820 0.102 0.000 2.365 111 A HA 0.867 5.186 4.320 -0.002 0.000 0.318 111 A C -0.848 176.681 177.584 -0.091 0.000 1.091 111 A CA -0.767 51.312 52.037 0.070 0.000 0.763 111 A CB 1.034 20.027 19.000 -0.011 0.000 1.248 111 A HN 0.757 nan 8.150 nan 0.000 0.442 112 N N 1.118 119.675 118.700 -0.239 0.000 2.321 112 N HA 0.645 5.384 4.740 -0.002 0.000 0.290 112 N C -3.086 172.289 175.510 -0.224 0.000 1.212 112 N CA -1.427 51.364 53.050 -0.432 0.000 0.767 112 N CB 2.525 40.393 38.487 -1.031 0.000 1.494 112 N HN 0.394 nan 8.380 nan 0.000 0.479 113 P HA 0.128 nan 4.420 nan 0.000 0.272 113 P C -0.539 176.703 177.300 -0.098 0.000 1.223 113 P CA -0.056 62.984 63.100 -0.100 0.000 0.784 113 P CB 1.082 32.761 31.700 -0.035 0.000 0.923 114 K N 0.786 121.142 120.400 -0.074 0.000 2.382 114 K HA 0.056 4.375 4.320 -0.002 0.000 0.275 114 K C 1.709 178.262 176.600 -0.079 0.000 1.009 114 K CA 0.119 56.367 56.287 -0.065 0.000 0.970 114 K CB 0.189 32.657 32.500 -0.053 0.000 0.934 114 K HN 0.433 nan 8.250 nan 0.000 0.479 115 S N 0.629 116.278 115.700 -0.085 0.000 2.400 115 S HA -0.232 4.237 4.470 -0.002 0.000 0.232 115 S C 1.917 176.482 174.600 -0.059 0.000 1.025 115 S CA 1.634 59.788 58.200 -0.076 0.000 0.993 115 S CB -0.448 62.685 63.200 -0.111 0.000 0.808 115 S HN 0.706 nan 8.310 nan 0.000 0.478 116 S N 1.654 117.315 115.700 -0.066 0.000 2.382 116 S HA -0.141 4.327 4.470 -0.002 0.000 0.228 116 S C 1.873 176.426 174.600 -0.079 0.000 1.027 116 S CA 1.526 59.689 58.200 -0.061 0.000 0.991 116 S CB -1.549 61.614 63.200 -0.062 0.000 0.823 116 S HN 0.570 nan 8.310 nan 0.000 0.469 117 T N 1.989 116.475 114.554 -0.113 0.000 2.708 117 T HA 0.054 4.403 4.350 -0.002 0.000 0.266 117 T C 2.072 176.574 174.700 -0.330 0.000 1.037 117 T CA 1.397 63.392 62.100 -0.175 0.000 1.146 117 T CB -1.192 67.580 68.868 -0.159 0.000 0.865 117 T HN 0.635 nan 8.240 nan 0.000 0.435 118 G N 2.264 110.859 108.800 -0.341 0.000 2.446 118 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.217 118 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.217 118 G C 1.705 176.518 174.900 -0.145 0.000 1.168 118 G CA 0.401 45.200 45.100 -0.503 0.000 0.771 118 G HN 0.330 nan 8.290 nan 0.000 0.551 119 R N -0.397 120.145 120.500 0.071 0.000 2.127 119 R HA -0.000 4.338 4.340 -0.002 0.000 0.238 119 R C 1.898 178.481 176.300 0.473 0.000 1.134 119 R CA 0.514 56.795 56.100 0.301 0.000 0.975 119 R CB -0.737 29.646 30.300 0.139 0.000 0.865 119 R HN 0.335 nan 8.270 nan 0.000 0.447 120 L N 0.908 122.220 121.223 0.148 0.000 2.611 120 L HA 0.063 4.402 4.340 -0.002 0.000 0.229 120 L C -0.148 176.694 176.870 -0.046 0.000 1.137 120 L CA 0.273 55.203 54.840 0.149 0.000 0.901 120 L CB -0.648 41.404 42.059 -0.012 0.000 1.098 120 L HN 0.123 nan 8.230 nan 0.000 0.456 121 D N 0.261 120.378 120.400 -0.471 0.000 2.723 121 D HA -0.255 4.383 4.640 -0.002 0.000 0.236 121 D C -0.043 176.084 176.300 -0.290 0.000 1.138 121 D CA 0.588 54.163 54.000 -0.708 0.000 0.676 121 D CB -1.047 39.018 40.800 -1.226 0.000 1.069 121 D HN 0.288 nan 8.370 nan 0.000 0.430 122 I N 1.114 121.491 120.570 -0.322 0.000 2.301 122 I HA 0.195 4.364 4.170 -0.002 0.000 0.292 122 I C 0.815 176.979 176.117 0.078 0.000 1.046 122 I CA -0.982 60.270 61.300 -0.081 0.000 1.282 122 I CB 0.512 38.460 38.000 -0.086 0.000 1.409 122 I HN 0.012 nan 8.210 nan 0.000 0.484 123 F N 7.492 127.505 119.950 0.105 0.000 2.543 123 F HA 0.270 4.796 4.527 -0.002 0.000 0.375 123 F C 0.633 176.462 175.800 0.049 0.000 1.075 123 F CA 0.128 58.225 58.000 0.162 0.000 1.225 123 F CB 0.512 39.570 39.000 0.096 0.000 1.099 123 F HN 0.543 nan 8.300 nan 0.000 0.561 124 T N 5.236 119.472 114.554 -0.531 0.000 2.912 124 T HA 0.685 5.033 4.350 -0.002 0.000 0.299 124 T C -0.987 173.327 174.700 -0.643 0.000 1.052 124 T CA -1.213 60.635 62.100 -0.420 0.000 0.996 124 T CB 1.923 70.673 68.868 -0.196 0.000 1.070 124 T HN 0.597 nan 8.240 nan 0.000 0.465 125 R N 1.911 122.099 120.500 -0.521 0.000 2.533 125 R HA 0.491 4.830 4.340 -0.002 0.000 0.288 125 R C -1.208 174.902 176.300 -0.318 0.000 1.039 125 R CA -0.728 55.035 56.100 -0.563 0.000 0.909 125 R CB 2.125 31.751 30.300 -1.124 0.000 1.195 125 R HN 0.657 nan 8.270 nan 0.000 0.438 126 V N 5.252 125.071 119.914 -0.159 0.000 2.455 126 V HA 0.343 4.462 4.120 -0.002 0.000 0.273 126 V C 0.815 176.965 176.094 0.093 0.000 1.045 126 V CA -0.113 62.168 62.300 -0.031 0.000 0.976 126 V CB 0.805 32.616 31.823 -0.021 0.000 0.993 126 V HN 0.652 nan 8.190 nan 0.000 0.475 127 M N 4.164 123.853 119.600 0.148 0.000 2.598 127 M HA 0.871 5.349 4.480 -0.002 0.000 0.317 127 M C -0.334 176.078 176.300 0.188 0.000 1.179 127 M CA -0.450 54.983 55.300 0.223 0.000 0.936 127 M CB 2.331 35.095 32.600 0.274 0.000 1.713 127 M HN 0.552 nan 8.290 nan 0.000 0.460 128 T N -2.581 112.030 114.554 0.094 0.000 2.916 128 T HA 0.443 4.792 4.350 -0.002 0.000 0.292 128 T C -0.638 174.152 174.700 0.151 0.000 1.064 128 T CA -0.937 61.199 62.100 0.060 0.000 1.011 128 T CB 1.432 70.021 68.868 -0.466 0.000 1.152 128 T HN 0.631 nan 8.240 nan 0.000 0.510 129 D N 2.234 122.822 120.400 0.313 0.000 2.488 129 D HA 0.146 4.785 4.640 -0.002 0.000 0.238 129 D C 0.704 177.118 176.300 0.190 0.000 1.138 129 D CA 0.838 54.994 54.000 0.259 0.000 0.873 129 D CB -0.019 40.965 40.800 0.307 0.000 1.183 129 D HN 0.670 nan 8.370 nan 0.000 0.458 130 N N -0.503 118.264 118.700 0.111 0.000 2.800 130 N HA -0.202 4.536 4.740 -0.002 0.000 0.250 130 N C -0.315 175.208 175.510 0.022 0.000 1.078 130 N CA 0.928 54.019 53.050 0.068 0.000 0.804 130 N CB -1.588 36.950 38.487 0.086 0.000 1.135 130 N HN 0.513 nan 8.380 nan 0.000 0.565 131 A N 0.564 123.381 122.820 -0.006 0.000 2.488 131 A HA 0.195 4.514 4.320 -0.002 0.000 0.249 131 A C 1.226 178.738 177.584 -0.119 0.000 1.083 131 A CA 0.292 52.283 52.037 -0.076 0.000 0.768 131 A CB 0.275 19.216 19.000 -0.100 0.000 1.017 131 A HN 0.338 nan 8.150 nan 0.000 0.496 132 Q N 0.511 120.234 119.800 -0.127 0.000 2.247 132 Q HA 0.166 4.504 4.340 -0.002 0.000 0.211 132 Q C -0.007 175.867 176.000 -0.209 0.000 0.861 132 Q CA 0.334 56.051 55.803 -0.144 0.000 0.949 132 Q CB 0.779 29.465 28.738 -0.087 0.000 1.115 132 Q HN 0.867 nan 8.270 nan 0.000 0.507 133 E N -0.235 119.823 120.200 -0.238 0.000 2.331 133 E HA 0.331 4.680 4.350 -0.002 0.000 0.275 133 E C -1.319 175.125 176.600 -0.259 0.000 0.895 133 E CA -0.607 55.647 56.400 -0.245 0.000 0.753 133 E CB 1.345 30.971 29.700 -0.122 0.000 1.216 133 E HN -0.126 nan 8.360 nan 0.000 0.434 134 F N 1.565 121.480 119.950 -0.058 0.000 2.378 134 F HA 0.158 4.684 4.527 -0.002 0.000 0.319 134 F C 0.980 176.731 175.800 -0.081 0.000 1.155 134 F CA -0.213 57.741 58.000 -0.076 0.000 1.157 134 F CB 0.504 39.453 39.000 -0.084 0.000 1.252 134 F HN 0.525 nan 8.300 nan 0.000 0.550 135 D N -0.213 120.279 120.400 0.154 0.000 2.860 135 D HA -0.214 4.424 4.640 -0.002 0.000 0.229 135 D C -0.403 175.901 176.300 0.006 0.000 1.169 135 D CA 0.900 54.920 54.000 0.033 0.000 0.737 135 D CB -0.751 40.044 40.800 -0.009 0.000 1.080 135 D HN 0.272 nan 8.370 nan 0.000 0.424 136 K N 0.119 120.511 120.400 -0.013 0.000 2.507 136 K HA 0.506 4.825 4.320 -0.002 0.000 0.252 136 K C -0.131 176.414 176.600 -0.091 0.000 0.943 136 K CA -0.778 55.486 56.287 -0.039 0.000 0.808 136 K CB 1.788 34.265 32.500 -0.038 0.000 1.142 136 K HN -0.065 nan 8.250 nan 0.000 0.426 137 I N 4.994 125.509 120.570 -0.093 0.000 2.330 137 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 137 I C -2.189 173.903 176.117 -0.040 0.000 1.001 137 I CA -2.155 59.054 61.300 -0.151 0.000 1.193 137 I CB 1.252 39.176 38.000 -0.127 0.000 1.345 137 I HN 0.254 nan 8.210 nan 0.000 0.461 138 P HA 0.105 nan 4.420 nan 0.000 0.268 138 P C -0.550 176.824 177.300 0.122 0.000 1.208 138 P CA -0.414 62.721 63.100 0.057 0.000 0.777 138 P CB 0.490 32.243 31.700 0.088 0.000 0.875 139 A N 2.459 125.336 122.820 0.095 0.000 2.548 139 A HA 0.402 4.721 4.320 -0.002 0.000 0.247 139 A C 1.453 179.108 177.584 0.119 0.000 1.067 139 A CA 0.649 52.748 52.037 0.103 0.000 0.757 139 A CB -1.503 17.541 19.000 0.073 0.000 0.996 139 A HN 0.905 nan 8.150 nan 0.000 0.504 140 G N 0.875 109.752 108.800 0.129 0.000 2.160 140 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.251 140 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.251 140 G C 0.051 175.026 174.900 0.125 0.000 1.008 140 G CA 0.504 45.669 45.100 0.107 0.000 0.724 140 G HN 1.639 nan 8.290 nan 0.000 0.514 141 Y N 1.753 122.093 120.300 0.067 0.000 2.620 141 Y HA 0.447 4.996 4.550 -0.002 0.000 0.330 141 Y C 0.511 176.454 175.900 0.072 0.000 1.186 141 Y CA 0.916 59.057 58.100 0.068 0.000 1.467 141 Y CB 0.783 39.289 38.460 0.076 0.000 1.262 141 Y HN 0.119 nan 8.280 nan 0.000 0.550 142 T N 5.680 119.816 114.554 -0.697 0.000 2.815 142 T HA 0.712 5.060 4.350 -0.002 0.000 0.289 142 T C -0.145 174.048 174.700 -0.845 0.000 1.000 142 T CA -0.013 61.759 62.100 -0.547 0.000 0.958 142 T CB 0.784 69.509 68.868 -0.238 0.000 0.944 142 T HN 1.125 nan 8.240 nan 0.000 0.442 143 G N 4.287 112.711 108.800 -0.627 0.000 2.356 143 G HA2 0.395 4.354 3.960 -0.002 0.000 0.288 143 G HA3 0.395 4.354 3.960 -0.002 0.000 0.288 143 G C -3.384 171.565 174.900 0.083 0.000 1.302 143 G CA -0.933 44.009 45.100 -0.264 0.000 0.887 143 G HN 0.494 nan 8.290 nan 0.000 0.521 144 P HA 0.642 nan 4.420 nan 0.000 0.276 144 P C -0.648 176.769 177.300 0.196 0.000 1.261 144 P CA -0.363 62.814 63.100 0.128 0.000 0.800 144 P CB 1.330 33.059 31.700 0.049 0.000 1.066 145 L N 0.600 121.790 121.223 -0.056 0.000 2.354 145 L HA 0.545 4.884 4.340 -0.002 0.000 0.264 145 L C -0.638 176.056 176.870 -0.294 0.000 1.008 145 L CA -0.858 53.971 54.840 -0.018 0.000 0.819 145 L CB 1.606 43.684 42.059 0.032 0.000 1.339 145 L HN 0.355 nan 8.230 nan 0.000 0.420 146 Y N 1.705 122.048 120.300 0.073 0.000 2.457 146 Y HA 0.531 5.080 4.550 -0.002 0.000 0.343 146 Y C -0.804 175.107 175.900 0.019 0.000 0.994 146 Y CA -0.682 57.459 58.100 0.067 0.000 1.031 146 Y CB 2.294 40.805 38.460 0.085 0.000 1.246 146 Y HN 0.283 nan 8.280 nan 0.000 0.449 147 L N 3.316 124.623 121.223 0.140 0.000 2.287 147 L HA 0.436 4.775 4.340 -0.002 0.000 0.287 147 L C -0.204 176.694 176.870 0.046 0.000 1.022 147 L CA -0.475 54.391 54.840 0.044 0.000 0.814 147 L CB 1.216 43.282 42.059 0.012 0.000 1.217 147 L HN 0.696 nan 8.230 nan 0.000 0.420 148 E N 5.345 125.512 120.200 -0.055 0.000 2.259 148 E HA 0.432 4.781 4.350 -0.002 0.000 0.281 148 E C -1.218 175.385 176.600 0.004 0.000 1.037 148 E CA -0.226 56.144 56.400 -0.050 0.000 0.854 148 E CB 0.651 30.222 29.700 -0.215 0.000 1.051 148 E HN 0.618 nan 8.360 nan 0.000 0.409 149 I N 3.224 123.874 120.570 0.133 0.000 2.498 149 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 149 I C -0.590 175.710 176.117 0.305 0.000 1.032 149 I CA -0.782 60.631 61.300 0.187 0.000 1.073 149 I CB 2.176 40.266 38.000 0.151 0.000 1.251 149 I HN 0.333 nan 8.210 nan 0.000 0.426 150 S N 6.898 122.791 115.700 0.322 0.000 2.680 150 S HA 0.476 4.944 4.470 -0.002 0.000 0.262 150 S C -2.792 171.924 174.600 0.193 0.000 1.138 150 S CA -1.138 57.213 58.200 0.252 0.000 1.072 150 S CB 1.325 64.593 63.200 0.113 0.000 1.097 150 S HN 0.203 nan 8.310 nan 0.000 0.468 151 P HA 0.285 nan 4.420 nan 0.000 0.267 151 P C 0.182 177.492 177.300 0.016 0.000 1.205 151 P CA -0.126 63.014 63.100 0.066 0.000 0.765 151 P CB 0.456 32.191 31.700 0.059 0.000 0.828 152 R N 1.382 121.859 120.500 -0.039 0.000 2.279 152 R HA 0.134 4.473 4.340 -0.002 0.000 0.195 152 R C 0.806 176.998 176.300 -0.180 0.000 0.905 152 R CA 0.820 56.869 56.100 -0.086 0.000 1.044 152 R CB 0.224 30.493 30.300 -0.053 0.000 1.056 152 R HN 0.443 nan 8.270 nan 0.000 0.535 153 T N -0.613 113.751 114.554 -0.317 0.000 3.250 153 T HA 0.243 4.591 4.350 -0.002 0.000 0.265 153 T C -0.309 173.999 174.700 -0.652 0.000 0.973 153 T CA 0.159 61.909 62.100 -0.584 0.000 1.040 153 T CB 0.303 68.588 68.868 -0.971 0.000 1.167 153 T HN -0.141 nan 8.240 nan 0.000 0.471 154 F N 3.197 123.047 119.950 -0.167 0.000 2.443 154 F HA 0.530 5.056 4.527 -0.002 0.000 0.335 154 F C -2.417 173.332 175.800 -0.084 0.000 1.104 154 F CA -2.994 54.932 58.000 -0.123 0.000 1.013 154 F CB 0.700 39.618 39.000 -0.137 0.000 1.136 154 F HN -0.121 nan 8.300 nan 0.000 0.470 155 P HA 0.313 nan 4.420 nan 0.000 0.272 155 P C -0.740 176.599 177.300 0.065 0.000 1.223 155 P CA -0.110 63.028 63.100 0.063 0.000 0.784 155 P CB 1.215 32.941 31.700 0.043 0.000 0.923 156 I N -1.074 119.506 120.570 0.017 0.000 2.828 156 I HA 0.626 4.794 4.170 -0.002 0.000 0.302 156 I C -0.996 175.098 176.117 -0.038 0.000 1.101 156 I CA -1.513 59.781 61.300 -0.011 0.000 1.031 156 I CB 2.470 40.454 38.000 -0.028 0.000 1.231 156 I HN 0.091 nan 8.210 nan 0.000 0.427 157 V N 6.393 126.287 119.914 -0.033 0.000 2.398 157 V HA 0.753 4.871 4.120 -0.002 0.000 0.286 157 V C -0.324 175.736 176.094 -0.057 0.000 1.026 157 V CA -0.160 62.113 62.300 -0.044 0.000 0.868 157 V CB 1.467 33.278 31.823 -0.020 0.000 0.982 157 V HN 0.758 nan 8.190 nan 0.000 0.443 158 V N 5.203 125.072 119.914 -0.075 0.000 3.074 158 V HA 0.885 5.004 4.120 -0.002 0.000 0.314 158 V C -0.608 175.447 176.094 -0.064 0.000 1.117 158 V CA -0.897 61.361 62.300 -0.071 0.000 1.014 158 V CB 2.011 33.783 31.823 -0.084 0.000 1.057 158 V HN 1.199 nan 8.190 nan 0.000 0.438 159 R N 1.064 121.532 120.500 -0.054 0.000 2.795 159 R HA 0.573 4.912 4.340 -0.002 0.000 0.268 159 R C -0.525 175.750 176.300 -0.041 0.000 1.041 159 R CA -1.083 54.989 56.100 -0.047 0.000 0.927 159 R CB 1.546 31.823 30.300 -0.038 0.000 1.235 159 R HN 0.875 nan 8.270 nan 0.000 0.463 160 R N 0.191 120.669 120.500 -0.036 0.000 2.494 160 R HA 0.059 4.398 4.340 -0.002 0.000 0.291 160 R C 0.574 176.858 176.300 -0.027 0.000 0.953 160 R CA 2.301 58.383 56.100 -0.029 0.000 1.098 160 R CB -0.286 30.000 30.300 -0.024 0.000 0.911 160 R HN 0.966 nan 8.270 nan 0.000 0.407 161 G N 2.320 111.104 108.800 -0.026 0.000 2.195 161 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.246 161 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.246 161 G C -0.029 174.852 174.900 -0.031 0.000 0.984 161 G CA 0.201 45.285 45.100 -0.027 0.000 0.633 161 G HN 0.662 nan 8.290 nan 0.000 0.525 162 S N 0.427 116.106 115.700 -0.034 0.000 2.560 162 S HA 0.507 4.976 4.470 -0.002 0.000 0.284 162 S C 0.586 175.164 174.600 -0.036 0.000 1.327 162 S CA 0.133 58.310 58.200 -0.038 0.000 1.055 162 S CB 0.803 63.977 63.200 -0.044 0.000 0.868 162 S HN 0.501 nan 8.310 nan 0.000 0.506 163 R N 2.181 122.658 120.500 -0.038 0.000 2.337 163 R HA 0.380 4.719 4.340 -0.002 0.000 0.319 163 R C -0.473 175.802 176.300 -0.042 0.000 0.954 163 R CA -0.367 55.712 56.100 -0.036 0.000 0.840 163 R CB 0.697 30.977 30.300 -0.032 0.000 1.164 163 R HN 0.401 nan 8.270 nan 0.000 0.472 164 L N 0.189 121.386 121.223 -0.043 0.000 2.672 164 L HA 0.317 4.656 4.340 -0.002 0.000 0.236 164 L C 0.369 177.205 176.870 -0.056 0.000 1.092 164 L CA 0.589 55.396 54.840 -0.055 0.000 0.887 164 L CB 0.811 42.835 42.059 -0.057 0.000 1.168 164 L HN 0.414 nan 8.230 nan 0.000 0.502 165 S N -0.515 115.160 115.700 -0.040 0.000 2.595 165 S HA 0.746 5.215 4.470 -0.002 0.000 0.281 165 S C -1.446 173.153 174.600 -0.001 0.000 1.117 165 S CA -0.598 57.581 58.200 -0.035 0.000 0.873 165 S CB 1.413 64.585 63.200 -0.046 0.000 1.108 165 S HN 0.235 nan 8.310 nan 0.000 0.477 166 Q N 1.969 121.792 119.800 0.038 0.000 2.451 166 Q HA 0.707 5.045 4.340 -0.002 0.000 0.281 166 Q C -1.315 174.772 176.000 0.145 0.000 1.099 166 Q CA -0.948 54.911 55.803 0.093 0.000 0.806 166 Q CB 2.140 30.961 28.738 0.139 0.000 1.419 166 Q HN 0.664 nan 8.270 nan 0.000 0.427 167 I N 0.836 121.423 120.570 0.029 0.000 2.466 167 I HA 0.483 4.651 4.170 -0.002 0.000 0.289 167 I C -1.321 174.565 176.117 -0.385 0.000 1.026 167 I CA -0.941 60.264 61.300 -0.157 0.000 1.078 167 I CB 1.852 39.668 38.000 -0.306 0.000 1.249 167 I HN 0.724 nan 8.210 nan 0.000 0.429 168 R N 6.848 127.056 120.500 -0.486 0.000 2.338 168 R HA 0.513 4.852 4.340 -0.002 0.000 0.317 168 R C -1.795 174.226 176.300 -0.466 0.000 0.968 168 R CA -0.420 55.345 56.100 -0.559 0.000 0.849 168 R CB 0.976 30.712 30.300 -0.941 0.000 1.128 168 R HN 0.440 nan 8.270 nan 0.000 0.448 169 F N 3.988 123.886 119.950 -0.086 0.000 2.399 169 F HA 0.498 5.024 4.527 -0.003 0.000 0.334 169 F C 0.542 176.330 175.800 -0.020 0.000 1.097 169 F CA -0.514 57.473 58.000 -0.023 0.000 1.076 169 F CB 1.316 40.312 39.000 -0.006 0.000 1.162 169 F HN 0.422 nan 8.300 nan 0.000 0.495 170 R N 2.140 122.752 120.500 0.187 0.000 2.740 170 R HA 0.768 5.106 4.340 -0.002 0.000 0.273 170 R C -1.925 174.451 176.300 0.127 0.000 0.998 170 R CA -0.864 55.312 56.100 0.127 0.000 0.900 170 R CB 1.730 32.096 30.300 0.110 0.000 1.223 170 R HN 0.653 nan 8.270 nan 0.000 0.466 171 I N 2.747 123.374 120.570 0.096 0.000 2.330 171 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 171 I C 0.809 176.979 176.117 0.087 0.000 1.001 171 I CA 0.401 61.750 61.300 0.083 0.000 1.193 171 I CB 1.351 39.385 38.000 0.056 0.000 1.345 171 I HN 1.112 nan 8.210 nan 0.000 0.461 172 G N 5.185 114.045 108.800 0.100 0.000 2.512 172 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.254 172 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.254 172 G C -0.355 174.668 174.900 0.206 0.000 1.199 172 G CA -0.004 45.167 45.100 0.120 0.000 0.941 172 G HN 0.809 nan 8.290 nan 0.000 0.569 173 H N -0.177 118.926 119.070 0.055 0.000 2.803 173 H HA 0.593 5.148 4.556 -0.002 0.000 0.219 173 H C 0.533 175.911 175.328 0.083 0.000 1.379 173 H CA 0.755 56.840 56.048 0.063 0.000 1.415 173 H CB -0.038 29.756 29.762 0.053 0.000 1.943 173 H HN 1.168 nan 8.280 nan 0.000 0.569 174 A N 3.537 126.365 122.820 0.012 0.000 3.052 174 A HA 0.235 4.554 4.320 -0.002 0.000 0.266 174 A C -0.056 177.588 177.584 0.100 0.000 1.855 174 A CA -0.225 51.871 52.037 0.098 0.000 1.473 174 A CB -1.025 18.069 19.000 0.157 0.000 1.038 174 A HN 0.364 nan 8.150 nan 0.000 0.619 175 L N -0.053 121.183 121.223 0.023 0.000 2.476 175 L HA 0.357 4.696 4.340 -0.002 0.000 0.255 175 L C 0.458 177.382 176.870 0.091 0.000 1.218 175 L CA 0.287 55.137 54.840 0.017 0.000 0.819 175 L CB 0.168 42.237 42.059 0.017 0.000 1.119 175 L HN 0.449 nan 8.230 nan 0.000 0.485 176 L N 0.352 121.611 121.223 0.060 0.000 2.298 176 L HA 0.526 4.865 4.340 -0.002 0.000 0.268 176 L C -0.230 176.671 176.870 0.051 0.000 1.010 176 L CA -0.337 54.537 54.840 0.057 0.000 0.812 176 L CB 1.632 43.688 42.059 -0.004 0.000 1.331 176 L HN 0.894 nan 8.230 nan 0.000 0.450 177 N N -2.083 116.640 118.700 0.037 0.000 3.038 177 N HA 0.456 5.195 4.740 -0.002 0.000 0.307 177 N C 0.268 175.781 175.510 0.004 0.000 1.441 177 N CA -0.050 53.017 53.050 0.028 0.000 0.772 177 N CB 0.361 38.870 38.487 0.037 0.000 1.651 177 N HN 0.405 nan 8.380 nan 0.000 0.593 178 E N -0.595 119.607 120.200 0.004 0.000 2.268 178 E HA -0.077 4.272 4.350 -0.002 0.000 0.195 178 E C 1.373 177.962 176.600 -0.018 0.000 0.995 178 E CA 1.731 58.125 56.400 -0.010 0.000 0.836 178 E CB -1.061 28.637 29.700 -0.003 0.000 0.763 178 E HN 0.625 nan 8.360 nan 0.000 0.491 179 S N 0.615 116.311 115.700 -0.006 0.000 2.325 179 S HA -0.084 4.385 4.470 -0.002 0.000 0.214 179 S C 2.021 176.612 174.600 -0.014 0.000 1.031 179 S CA 0.861 59.058 58.200 -0.004 0.000 0.972 179 S CB -0.252 62.954 63.200 0.009 0.000 0.908 179 S HN 0.660 nan 8.310 nan 0.000 0.453 180 E N 0.989 121.186 120.200 -0.006 0.000 2.086 180 E HA -0.157 4.192 4.350 -0.002 0.000 0.200 180 E C 2.102 178.641 176.600 -0.102 0.000 1.012 180 E CA 1.503 57.891 56.400 -0.020 0.000 0.812 180 E CB -0.453 29.261 29.700 0.023 0.000 0.743 180 E HN 0.246 nan 8.360 nan 0.000 0.453 181 V N 0.913 120.754 119.914 -0.120 0.000 2.307 181 V HA -0.273 3.845 4.120 -0.002 0.000 0.245 181 V C 2.633 178.639 176.094 -0.147 0.000 1.045 181 V CA 1.924 64.102 62.300 -0.203 0.000 1.024 181 V CB -0.856 30.871 31.823 -0.159 0.000 0.651 181 V HN 0.419 nan 8.190 nan 0.000 0.449 182 L N 0.035 121.209 121.223 -0.082 0.000 2.093 182 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 182 L C 2.774 179.644 176.870 -0.001 0.000 1.085 182 L CA 2.880 57.697 54.840 -0.039 0.000 0.755 182 L CB -2.045 39.991 42.059 -0.038 0.000 0.904 182 L HN 0.529 nan 8.230 nan 0.000 0.435 183 K N -0.077 120.308 120.400 -0.024 0.000 2.009 183 K HA -0.114 4.205 4.320 -0.002 0.000 0.210 183 K C 2.341 178.919 176.600 -0.037 0.000 1.049 183 K CA 1.613 57.890 56.287 -0.016 0.000 0.929 183 K CB -1.205 31.289 32.500 -0.010 0.000 0.714 183 K HN 0.703 nan 8.250 nan 0.000 0.440 184 L N -0.141 121.022 121.223 -0.100 0.000 2.042 184 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 184 L C 2.841 179.637 176.870 -0.123 0.000 1.076 184 L CA 2.054 56.791 54.840 -0.172 0.000 0.749 184 L CB -0.287 41.531 42.059 -0.402 0.000 0.893 184 L HN 0.747 nan 8.230 nan 0.000 0.432 185 H N 0.109 119.075 119.070 -0.172 0.000 2.457 185 H HA -0.149 4.406 4.556 -0.001 0.000 0.294 185 H C 1.960 177.251 175.328 -0.062 0.000 1.064 185 H CA 1.580 57.562 56.048 -0.110 0.000 1.330 185 H CB 0.353 30.052 29.762 -0.105 0.000 1.395 185 H HN 0.608 nan 8.280 nan 0.000 0.541 186 E N 0.572 120.771 120.200 -0.002 0.000 2.007 186 E HA -0.173 4.175 4.350 -0.002 0.000 0.194 186 E C 2.354 178.905 176.600 -0.082 0.000 0.999 186 E CA 2.315 58.701 56.400 -0.023 0.000 0.811 186 E CB -1.332 28.372 29.700 0.007 0.000 0.762 186 E HN 0.746 nan 8.360 nan 0.000 0.450 187 T N -1.358 113.160 114.554 -0.061 0.000 2.643 187 T HA 0.309 4.658 4.350 -0.002 0.000 0.256 187 T C 1.457 176.118 174.700 -0.064 0.000 1.061 187 T CA 1.250 63.322 62.100 -0.046 0.000 1.163 187 T CB -0.748 68.113 68.868 -0.012 0.000 0.865 187 T HN 0.822 nan 8.240 nan 0.000 0.407 188 E N 1.365 121.536 120.200 -0.048 0.000 2.319 188 E HA 0.493 4.842 4.350 -0.002 0.000 0.268 188 E C -0.274 176.266 176.600 -0.100 0.000 1.050 188 E CA -0.647 55.745 56.400 -0.013 0.000 0.878 188 E CB 0.225 29.992 29.700 0.113 0.000 1.066 188 E HN 0.400 nan 8.360 nan 0.000 0.406 189 T N 2.759 117.240 114.554 -0.122 0.000 2.728 189 T HA 0.307 4.656 4.350 -0.002 0.000 0.296 189 T C 1.245 175.989 174.700 0.073 0.000 0.940 189 T CA -0.279 61.688 62.100 -0.222 0.000 1.013 189 T CB 0.079 68.801 68.868 -0.243 0.000 0.912 189 T HN 0.474 nan 8.240 nan 0.000 0.484 190 L N 3.322 124.606 121.223 0.101 0.000 2.209 190 L HA 0.216 4.554 4.340 -0.002 0.000 0.207 190 L C 0.278 177.319 176.870 0.285 0.000 1.094 190 L CA 0.509 55.495 54.840 0.243 0.000 0.790 190 L CB 0.201 42.331 42.059 0.118 0.000 0.932 190 L HN 0.360 nan 8.230 nan 0.000 0.447 191 V N -0.254 119.852 119.914 0.320 0.000 2.686 191 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 191 V C -0.036 176.166 176.094 0.180 0.000 1.065 191 V CA -0.966 61.465 62.300 0.218 0.000 0.894 191 V CB 1.690 33.607 31.823 0.156 0.000 1.004 191 V HN 0.068 nan 8.190 nan 0.000 0.424 192 A N 3.771 126.656 122.820 0.107 0.000 2.797 192 A HA 0.663 4.981 4.320 -0.002 0.000 0.296 192 A C 0.545 178.173 177.584 0.074 0.000 1.580 192 A CA 0.386 52.462 52.037 0.065 0.000 1.277 192 A CB -0.542 18.478 19.000 0.032 0.000 1.101 192 A HN 1.168 nan 8.150 nan 0.000 0.562 196 P HA 0.142 nan 4.420 nan 0.000 0.275 196 P C -0.870 176.351 177.300 -0.131 0.000 1.227 196 P CA -0.153 62.835 63.100 -0.187 0.000 0.781 196 P CB 0.565 32.097 31.700 -0.279 0.000 0.906 197 N N 2.594 121.242 118.700 -0.085 0.000 2.555 197 N HA 0.123 4.862 4.740 -0.002 0.000 0.244 197 N C -0.953 174.528 175.510 -0.048 0.000 1.114 197 N CA -0.104 52.909 53.050 -0.062 0.000 0.963 197 N CB 0.076 38.526 38.487 -0.060 0.000 1.276 197 N HN 0.074 nan 8.380 nan 0.000 0.510 198 V N 2.613 122.499 119.914 -0.046 0.000 2.383 198 V HA 0.355 4.474 4.120 -0.002 0.000 0.275 198 V C 0.815 176.907 176.094 -0.003 0.000 1.036 198 V CA -0.385 61.897 62.300 -0.029 0.000 0.889 198 V CB 1.128 32.922 31.823 -0.049 0.000 0.985 198 V HN 0.568 nan 8.190 nan 0.000 0.459 203 I N -0.477 120.148 120.570 0.092 0.000 2.496 203 I HA 0.670 4.838 4.170 -0.002 0.000 0.285 203 I C 0.700 176.810 176.117 -0.011 0.000 1.080 203 I CA -0.577 60.740 61.300 0.027 0.000 1.404 203 I CB 1.293 39.315 38.000 0.036 0.000 1.403 203 I HN 0.810 nan 8.210 nan 0.000 0.539 204 A N 7.221 130.015 122.820 -0.043 0.000 2.546 204 A HA 0.361 4.679 4.320 -0.002 0.000 0.243 204 A C -0.299 177.230 177.584 -0.092 0.000 1.063 204 A CA -0.081 51.896 52.037 -0.100 0.000 0.757 204 A CB -0.021 18.885 19.000 -0.158 0.000 0.991 204 A HN 0.650 nan 8.150 nan 0.000 0.503 205 L N 2.695 123.858 121.223 -0.100 0.000 2.309 205 L HA 0.613 4.952 4.340 -0.002 0.000 0.282 205 L C 0.701 177.511 176.870 -0.100 0.000 1.036 205 L CA 0.324 55.122 54.840 -0.071 0.000 0.806 205 L CB 1.528 43.564 42.059 -0.039 0.000 1.220 205 L HN 0.886 nan 8.230 nan 0.000 0.429 206 S N 2.729 118.377 115.700 -0.086 0.000 2.599 206 S HA 0.728 5.196 4.470 -0.002 0.000 0.287 206 S C -0.638 173.897 174.600 -0.108 0.000 1.105 206 S CA -0.781 57.350 58.200 -0.115 0.000 0.899 206 S CB 1.827 64.941 63.200 -0.144 0.000 1.100 206 S HN 0.351 nan 8.310 nan 0.000 0.482 207 I N 1.904 122.388 120.570 -0.143 0.000 2.472 207 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 207 I C -0.510 175.479 176.117 -0.214 0.000 1.016 207 I CA -0.128 61.092 61.300 -0.134 0.000 1.348 207 I CB 0.951 38.870 38.000 -0.135 0.000 1.417 207 I HN 0.768 nan 8.210 nan 0.000 0.521 208 D N 7.441 127.784 120.400 -0.096 0.000 2.373 208 D HA 0.258 4.896 4.640 -0.002 0.000 0.227 208 D C 0.000 176.295 176.300 -0.009 0.000 1.091 208 D CA -0.056 53.921 54.000 -0.039 0.000 0.840 208 D CB 0.926 41.774 40.800 0.080 0.000 1.060 208 D HN 0.532 nan 8.370 nan 0.000 0.502 209 L N 3.611 124.933 121.223 0.166 0.000 3.069 209 L HA 0.133 4.471 4.340 -0.002 0.000 0.271 209 L C 1.995 178.829 176.870 -0.060 0.000 1.201 209 L CA -0.324 54.529 54.840 0.021 0.000 1.015 209 L CB 0.460 42.528 42.059 0.013 0.000 1.371 209 L HN 0.084 nan 8.230 nan 0.000 0.574 210 K N 1.291 121.625 120.400 -0.110 0.000 2.103 210 K HA 0.205 4.524 4.320 -0.002 0.000 0.204 210 K C 1.068 177.510 176.600 -0.264 0.000 1.052 210 K CA 0.948 57.084 56.287 -0.252 0.000 0.945 210 K CB 0.131 32.447 32.500 -0.308 0.000 0.722 210 K HN 0.343 nan 8.250 nan 0.000 0.443 211 G N 0.093 108.621 108.800 -0.453 0.000 2.408 211 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.682 211 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.682 211 G C -1.381 173.080 174.900 -0.731 0.000 1.303 211 G CA -1.029 43.779 45.100 -0.487 0.000 0.966 211 G HN 0.068 nan 8.290 nan 0.000 0.560 212 F N 0.830 120.802 119.950 0.036 0.000 2.617 212 F HA 0.608 5.134 4.527 -0.002 0.000 0.325 212 F C 0.826 176.655 175.800 0.049 0.000 1.179 212 F CA 0.516 58.538 58.000 0.036 0.000 0.965 212 F CB 1.907 40.924 39.000 0.029 0.000 1.232 212 F HN 2.019 nan 8.300 nan 0.000 0.461 213 G N 1.206 110.131 108.800 0.209 0.000 2.627 213 G HA2 0.033 3.992 3.960 -0.002 0.000 0.214 213 G HA3 0.033 3.992 3.960 -0.002 0.000 0.214 213 G C 0.479 175.426 174.900 0.079 0.000 1.331 213 G CA 0.074 45.253 45.100 0.131 0.000 0.891 213 G HN 0.896 nan 8.290 nan 0.000 0.539 214 E N -0.456 119.777 120.200 0.054 0.000 2.058 214 E HA -0.199 4.149 4.350 -0.002 0.000 0.194 214 E C 2.240 178.842 176.600 0.003 0.000 0.997 214 E CA 2.201 58.613 56.400 0.019 0.000 0.801 214 E CB -0.592 29.111 29.700 0.006 0.000 0.746 214 E HN 0.617 nan 8.360 nan 0.000 0.450 215 N N -0.633 118.076 118.700 0.015 0.000 2.354 215 N HA 0.116 4.854 4.740 -0.002 0.000 0.179 215 N C 1.452 177.012 175.510 0.083 0.000 1.021 215 N CA 1.249 54.268 53.050 -0.050 0.000 0.887 215 N CB 0.558 38.962 38.487 -0.139 0.000 0.974 215 N HN 0.737 nan 8.380 nan 0.000 0.437 216 G N 0.651 109.543 108.800 0.154 0.000 2.171 216 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.238 216 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.238 216 G C -0.291 174.711 174.900 0.170 0.000 1.039 216 G CA -0.094 45.077 45.100 0.118 0.000 0.759 216 G HN 0.342 nan 8.290 nan 0.000 0.501 217 L N 1.149 122.519 121.223 0.245 0.000 2.562 217 L HA 0.509 4.847 4.340 -0.002 0.000 0.271 217 L C 1.630 178.440 176.870 -0.099 0.000 1.167 217 L CA 0.666 55.495 54.840 -0.018 0.000 0.917 217 L CB 0.256 42.312 42.059 -0.005 0.000 1.187 217 L HN 0.436 nan 8.230 nan 0.000 0.482 218 I N 2.138 122.575 120.570 -0.223 0.000 3.462 218 I HA 0.617 4.785 4.170 -0.002 0.000 0.290 218 I C 0.927 176.975 176.117 -0.115 0.000 1.236 218 I CA 0.533 61.720 61.300 -0.188 0.000 1.418 218 I CB -0.160 37.731 38.000 -0.182 0.000 1.102 218 I HN 0.672 nan 8.210 nan 0.000 0.441 219 G N -0.118 108.516 108.800 -0.277 0.000 2.367 219 G HA2 0.339 4.297 3.960 -0.002 0.000 0.272 219 G HA3 0.339 4.297 3.960 -0.002 0.000 0.272 219 G C -2.026 172.525 174.900 -0.580 0.000 1.271 219 G CA -0.737 44.204 45.100 -0.265 0.000 0.893 219 G HN 0.094 nan 8.290 nan 0.000 0.485 220 Y N -0.613 119.645 120.300 -0.070 0.000 2.553 220 Y HA 0.808 5.356 4.550 -0.003 0.000 0.347 220 Y C 0.279 176.235 175.900 0.094 0.000 1.019 220 Y CA -0.857 57.234 58.100 -0.014 0.000 1.032 220 Y CB 2.506 40.855 38.460 -0.185 0.000 1.284 220 Y HN 0.626 nan 8.280 nan 0.000 0.466 221 R N 0.507 121.207 120.500 0.333 0.000 2.494 221 R HA 0.644 4.983 4.340 -0.002 0.000 0.305 221 R C -0.124 176.351 176.300 0.290 0.000 0.959 221 R CA -0.751 55.420 56.100 0.118 0.000 0.864 221 R CB 1.334 31.603 30.300 -0.052 0.000 1.159 221 R HN 0.949 nan 8.270 nan 0.000 0.446 222 G N 3.119 112.010 108.800 0.150 0.000 2.380 222 G HA2 0.048 4.006 3.960 -0.002 0.000 0.242 222 G HA3 0.048 4.006 3.960 -0.002 0.000 0.242 222 G C -0.606 174.111 174.900 -0.306 0.000 1.298 222 G CA -0.263 44.792 45.100 -0.074 0.000 0.878 222 G HN 0.504 nan 8.290 nan 0.000 0.542 223 K N 0.698 120.937 120.400 -0.268 0.000 2.205 223 K HA 0.170 4.488 4.320 -0.002 0.000 0.279 223 K C 0.241 176.676 176.600 -0.275 0.000 1.027 223 K CA -0.740 55.436 56.287 -0.184 0.000 0.932 223 K CB 0.880 33.353 32.500 -0.044 0.000 1.032 223 K HN 0.541 nan 8.250 nan 0.000 0.466 224 H N 1.247 120.248 119.070 -0.115 0.000 2.526 224 H HA 0.113 4.668 4.556 -0.002 0.000 0.274 224 H C -0.532 174.721 175.328 -0.126 0.000 0.999 224 H CA 0.450 56.409 56.048 -0.149 0.000 1.157 224 H CB 0.216 29.929 29.762 -0.083 0.000 1.407 224 H HN 0.490 nan 8.280 nan 0.000 0.568 225 H N -0.875 118.186 119.070 -0.016 0.000 3.087 225 H HA 0.347 4.901 4.556 -0.002 0.000 0.348 225 H C -0.678 174.596 175.328 -0.089 0.000 1.092 225 H CA -0.389 55.637 56.048 -0.037 0.000 1.285 225 H CB 1.701 31.446 29.762 -0.029 0.000 1.875 225 H HN 0.188 nan 8.280 nan 0.000 0.512 226 T N 0.311 114.869 114.554 0.006 0.000 2.786 226 T HA 0.712 5.061 4.350 -0.002 0.000 0.316 226 T C -0.437 174.199 174.700 -0.106 0.000 1.503 226 T CA -0.641 61.368 62.100 -0.151 0.000 1.019 226 T CB 1.018 69.791 68.868 -0.158 0.000 1.415 226 T HN 0.684 nan 8.240 nan 0.000 0.496 227 A N 1.102 123.786 122.820 -0.227 0.000 2.429 227 A HA 0.607 4.926 4.320 -0.002 0.000 0.242 227 A C 1.016 178.662 177.584 0.104 0.000 1.088 227 A CA -0.081 51.927 52.037 -0.048 0.000 0.784 227 A CB -0.407 18.571 19.000 -0.036 0.000 1.038 227 A HN 2.014 nan 8.150 nan 0.000 0.501 228 V N 0.163 120.139 119.914 0.103 0.000 2.637 228 V HA 0.455 4.574 4.120 -0.002 0.000 0.296 228 V C 0.145 176.306 176.094 0.112 0.000 1.046 228 V CA -0.523 61.839 62.300 0.102 0.000 1.066 228 V CB 0.445 32.305 31.823 0.062 0.000 0.968 228 V HN 0.577 nan 8.190 nan 0.000 0.483 229 V N 4.784 124.719 119.914 0.035 0.000 2.406 229 V HA 0.284 4.403 4.120 -0.002 0.000 0.272 229 V C 0.265 176.355 176.094 -0.007 0.000 1.043 229 V CA -0.219 62.041 62.300 -0.067 0.000 0.915 229 V CB 1.098 32.727 31.823 -0.322 0.000 0.988 229 V HN 1.045 nan 8.190 nan 0.000 0.466 230 D N 3.898 124.325 120.400 0.044 0.000 2.339 230 D HA 0.126 4.765 4.640 -0.002 0.000 0.241 230 D C 1.033 177.307 176.300 -0.043 0.000 1.183 230 D CA -0.229 53.768 54.000 -0.005 0.000 0.859 230 D CB 1.949 42.746 40.800 -0.006 0.000 1.067 230 D HN 0.405 nan 8.370 nan 0.000 0.484 231 V N 1.650 121.531 119.914 -0.054 0.000 2.759 231 V HA -0.095 4.023 4.120 -0.002 0.000 0.256 231 V C 1.091 177.147 176.094 -0.062 0.000 1.080 231 V CA 1.206 63.466 62.300 -0.066 0.000 1.101 231 V CB -0.148 31.636 31.823 -0.065 0.000 0.698 231 V HN 0.299 nan 8.190 nan 0.000 0.477 232 D N 1.576 121.942 120.400 -0.056 0.000 2.249 232 D HA 0.142 4.780 4.640 -0.002 0.000 0.205 232 D C 1.652 177.916 176.300 -0.060 0.000 0.962 232 D CA 1.776 55.744 54.000 -0.053 0.000 0.860 232 D CB 0.045 40.817 40.800 -0.046 0.000 0.955 232 D HN 0.704 nan 8.370 nan 0.000 0.505 233 K N 1.396 121.754 120.400 -0.071 0.000 3.205 233 K HA 0.182 4.500 4.320 -0.002 0.000 0.202 233 K C 0.693 177.221 176.600 -0.120 0.000 1.160 233 K CA -0.528 55.705 56.287 -0.091 0.000 0.995 233 K CB -0.660 31.783 32.500 -0.095 0.000 1.041 233 K HN 0.251 nan 8.250 nan 0.000 0.507 234 K N -0.803 119.537 120.400 -0.100 0.000 2.387 234 K HA 0.369 4.687 4.320 -0.002 0.000 0.198 234 K C 0.714 177.256 176.600 -0.098 0.000 1.022 234 K CA 0.463 56.690 56.287 -0.100 0.000 1.128 234 K CB 0.848 33.289 32.500 -0.099 0.000 0.853 234 K HN 0.196 nan 8.250 nan 0.000 0.523 235 A N 1.322 124.081 122.820 -0.101 0.000 3.173 235 A HA 0.403 4.721 4.320 -0.002 0.000 0.304 235 A C 0.842 178.356 177.584 -0.117 0.000 1.318 235 A CA -0.259 51.723 52.037 -0.091 0.000 1.069 235 A CB 0.194 19.150 19.000 -0.073 0.000 1.147 235 A HN 0.450 nan 8.150 nan 0.000 0.547 236 Q N -0.075 119.612 119.800 -0.189 0.000 2.171 236 Q HA 0.215 4.554 4.340 -0.002 0.000 0.250 236 Q C 0.561 176.415 176.000 -0.243 0.000 0.791 236 Q CA 0.211 55.861 55.803 -0.256 0.000 0.950 236 Q CB -0.054 28.464 28.738 -0.367 0.000 1.151 236 Q HN 0.801 nan 8.270 nan 0.000 0.480 237 H N 0.012 119.067 119.070 -0.025 0.000 2.508 237 H HA 0.491 5.046 4.556 -0.002 0.000 0.344 237 H C -1.162 174.230 175.328 0.106 0.000 1.192 237 H CA -0.747 55.338 56.048 0.062 0.000 1.290 237 H CB 1.465 31.249 29.762 0.037 0.000 1.571 237 H HN 0.347 nan 8.280 nan 0.000 0.555 238 D N 0.163 120.763 120.400 0.333 0.000 2.312 238 D HA 0.059 4.698 4.640 -0.002 0.000 0.252 238 D C 1.075 177.553 176.300 0.296 0.000 1.150 238 D CA -0.088 54.054 54.000 0.237 0.000 0.870 238 D CB 1.353 42.265 40.800 0.187 0.000 1.153 238 D HN 0.137 nan 8.370 nan 0.000 0.457 239 V N 3.697 123.756 119.914 0.241 0.000 2.490 239 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 239 V C 2.435 178.735 176.094 0.343 0.000 1.061 239 V CA 2.188 64.665 62.300 0.295 0.000 1.064 239 V CB -0.713 31.204 31.823 0.157 0.000 0.670 239 V HN 0.670 nan 8.190 nan 0.000 0.461 240 L N -1.388 119.985 121.223 0.250 0.000 2.376 240 L HA -0.088 4.250 4.340 -0.002 0.000 0.219 240 L C 2.035 178.984 176.870 0.132 0.000 1.133 240 L CA 2.311 57.277 54.840 0.209 0.000 0.816 240 L CB -1.295 40.860 42.059 0.160 0.000 0.933 240 L HN 0.373 nan 8.230 nan 0.000 0.449 241 D N -1.072 119.386 120.400 0.097 0.000 2.264 241 D HA -0.052 4.587 4.640 -0.002 0.000 0.208 241 D C 1.499 177.507 176.300 -0.486 0.000 0.966 241 D CA 1.339 55.239 54.000 -0.166 0.000 0.864 241 D CB 0.024 40.699 40.800 -0.209 0.000 0.933 241 D HN 0.734 nan 8.370 nan 0.000 0.499 242 F N -2.244 117.684 119.950 -0.036 0.000 2.789 242 F HA 0.227 4.753 4.527 -0.002 0.000 0.320 242 F C 0.592 176.250 175.800 -0.237 0.000 1.079 242 F CA -0.408 57.464 58.000 -0.214 0.000 1.205 242 F CB 0.988 39.583 39.000 -0.675 0.000 1.046 242 F HN -0.164 nan 8.300 nan 0.000 0.586 243 W N 1.587 123.051 121.300 0.274 0.000 2.936 243 W HA 0.413 5.072 4.660 -0.001 0.000 0.338 243 W C -0.651 176.001 176.519 0.221 0.000 1.121 243 W CA -0.888 56.607 57.345 0.251 0.000 1.209 243 W CB 1.401 30.965 29.460 0.174 0.000 1.420 243 W HN -0.275 nan 8.180 nan 0.000 0.516 244 E N 3.789 124.256 120.200 0.445 0.000 2.081 244 E HA 0.219 4.568 4.350 -0.002 0.000 0.276 244 E C -2.047 174.698 176.600 0.241 0.000 0.950 244 E CA -1.707 54.862 56.400 0.282 0.000 0.776 244 E CB 1.727 31.529 29.700 0.170 0.000 1.094 244 E HN -0.136 nan 8.360 nan 0.000 0.402 245 P HA 0.030 nan 4.420 nan 0.000 0.268 245 P C -0.687 176.325 177.300 -0.480 0.000 1.205 245 P CA 0.127 63.017 63.100 -0.349 0.000 0.771 245 P CB 0.856 32.344 31.700 -0.355 0.000 0.858 246 L N 3.356 124.183 121.223 -0.659 0.000 2.313 246 L HA 0.488 4.827 4.340 -0.002 0.000 0.283 246 L C -0.073 176.402 176.870 -0.659 0.000 1.013 246 L CA -0.669 53.906 54.840 -0.441 0.000 0.816 246 L CB 0.690 42.639 42.059 -0.184 0.000 1.236 246 L HN 0.255 nan 8.230 nan 0.000 0.419 247 F N 1.619 121.536 119.950 -0.055 0.000 2.449 247 F HA 0.596 5.121 4.527 -0.003 0.000 0.342 247 F C 0.733 176.498 175.800 -0.058 0.000 1.127 247 F CA -0.779 57.184 58.000 -0.060 0.000 0.975 247 F CB 1.701 40.678 39.000 -0.039 0.000 1.146 247 F HN 0.511 nan 8.300 nan 0.000 0.444 248 A N 4.273 127.138 122.820 0.074 0.000 2.498 248 A HA 0.587 4.906 4.320 -0.002 0.000 0.239 248 A C 0.005 177.607 177.584 0.030 0.000 1.068 248 A CA 0.002 52.046 52.037 0.012 0.000 0.766 248 A CB 0.279 19.247 19.000 -0.053 0.000 1.003 248 A HN 0.906 nan 8.150 nan 0.000 0.497 249 R N 1.218 121.721 120.500 0.006 0.000 2.725 249 R HA 0.486 4.825 4.340 -0.002 0.000 0.276 249 R C 0.372 176.665 176.300 -0.013 0.000 1.189 249 R CA 0.695 56.795 56.100 0.002 0.000 1.083 249 R CB 0.861 31.174 30.300 0.021 0.000 1.262 249 R HN 2.299 nan 8.270 nan 0.000 0.415 250 G N 1.159 109.946 108.800 -0.022 0.000 2.509 250 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.256 250 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.256 250 G C -0.258 174.620 174.900 -0.037 0.000 1.152 250 G CA -0.013 45.071 45.100 -0.026 0.000 0.951 250 G HN 0.829 nan 8.290 nan 0.000 0.559 251 R N -0.054 120.424 120.500 -0.037 0.000 2.738 251 R HA 0.790 5.129 4.340 -0.002 0.000 0.268 251 R C 0.958 177.226 176.300 -0.053 0.000 1.062 251 R CA 1.151 57.224 56.100 -0.045 0.000 1.158 251 R CB -0.244 30.032 30.300 -0.040 0.000 1.046 251 R HN 2.453 nan 8.270 nan 0.000 0.493 252 A N 2.067 124.849 122.820 -0.063 0.000 3.056 252 A HA 0.441 4.760 4.320 -0.002 0.000 0.274 252 A C 0.118 177.687 177.584 -0.025 0.000 1.661 252 A CA 0.176 52.175 52.037 -0.065 0.000 1.363 252 A CB -0.853 18.068 19.000 -0.131 0.000 1.139 252 A HN 0.863 nan 8.150 nan 0.000 0.598 253 E N 0.153 120.326 120.200 -0.046 0.000 2.430 253 E HA 0.716 5.065 4.350 -0.002 0.000 0.279 253 E C -1.799 174.753 176.600 -0.081 0.000 1.003 253 E CA -1.021 55.343 56.400 -0.059 0.000 0.801 253 E CB 1.335 30.998 29.700 -0.061 0.000 1.313 253 E HN 0.287 nan 8.360 nan 0.000 0.459 254 L N 1.518 122.674 121.223 -0.112 0.000 2.505 254 L HA 0.495 4.834 4.340 -0.002 0.000 0.266 254 L C -1.749 175.029 176.870 -0.154 0.000 0.954 254 L CA -0.503 54.249 54.840 -0.145 0.000 0.852 254 L CB 1.840 43.767 42.059 -0.221 0.000 1.282 254 L HN 0.734 nan 8.230 nan 0.000 0.403 255 I N 5.987 126.492 120.570 -0.107 0.000 2.379 255 I HA 0.203 4.371 4.170 -0.002 0.000 0.290 255 I C -0.330 175.745 176.117 -0.069 0.000 1.063 255 I CA -0.175 61.088 61.300 -0.062 0.000 1.351 255 I CB 0.622 38.617 38.000 -0.008 0.000 1.410 255 I HN 0.465 nan 8.210 nan 0.000 0.505 256 L N 6.245 127.434 121.223 -0.057 0.000 2.334 256 L HA 0.189 4.527 4.340 -0.002 0.000 0.286 256 L C 0.310 177.305 176.870 0.209 0.000 1.108 256 L CA -0.412 54.424 54.840 -0.007 0.000 0.875 256 L CB -0.066 41.990 42.059 -0.005 0.000 1.246 256 L HN 0.545 nan 8.230 nan 0.000 0.439 257 D N 5.830 126.416 120.400 0.309 0.000 2.417 257 D HA 0.075 4.713 4.640 -0.002 0.000 0.250 257 D C -1.610 174.832 176.300 0.237 0.000 1.166 257 D CA -1.891 52.250 54.000 0.235 0.000 0.881 257 D CB 1.741 42.668 40.800 0.211 0.000 1.164 257 D HN 0.170 nan 8.370 nan 0.000 0.467 258 P HA -0.067 nan 4.420 nan 0.000 0.220 258 P C 0.414 177.787 177.300 0.121 0.000 1.148 258 P CA 0.700 63.888 63.100 0.147 0.000 0.803 258 P CB 0.280 32.047 31.700 0.112 0.000 0.782 259 D N -0.712 119.753 120.400 0.108 0.000 2.378 259 D HA -0.026 4.612 4.640 -0.002 0.000 0.227 259 D C 0.527 176.927 176.300 0.167 0.000 1.012 259 D CA 0.981 55.039 54.000 0.097 0.000 0.905 259 D CB 0.018 40.846 40.800 0.047 0.000 0.895 259 D HN 0.262 nan 8.370 nan 0.000 0.532 260 E N -0.135 120.139 120.200 0.124 0.000 2.244 260 E HA 0.295 4.643 4.350 -0.002 0.000 0.266 260 E C -0.873 175.687 176.600 -0.066 0.000 0.914 260 E CA -0.879 55.507 56.400 -0.024 0.000 0.794 260 E CB 1.947 31.526 29.700 -0.200 0.000 1.210 260 E HN -0.096 nan 8.360 nan 0.000 0.414 261 F N 2.366 122.085 119.950 -0.385 0.000 2.444 261 F HA 0.397 4.922 4.527 -0.002 0.000 0.342 261 F C -1.411 174.207 175.800 -0.303 0.000 1.121 261 F CA -0.905 56.957 58.000 -0.231 0.000 0.997 261 F CB 0.491 39.401 39.000 -0.149 0.000 1.130 261 F HN 0.262 nan 8.300 nan 0.000 0.454 262 Y N 6.372 126.372 120.300 -0.499 0.000 2.364 262 Y HA 0.559 5.108 4.550 -0.003 0.000 0.340 262 Y C -0.306 175.285 175.900 -0.515 0.000 0.975 262 Y CA -1.008 56.858 58.100 -0.389 0.000 1.089 262 Y CB 1.576 39.947 38.460 -0.149 0.000 1.192 262 Y HN 0.352 nan 8.280 nan 0.000 0.454 263 I N 5.465 125.927 120.570 -0.179 0.000 2.328 263 I HA 0.397 4.565 4.170 -0.002 0.000 0.287 263 I C -0.545 175.596 176.117 0.039 0.000 1.012 263 I CA -0.124 61.134 61.300 -0.070 0.000 1.195 263 I CB 0.527 38.484 38.000 -0.072 0.000 1.350 263 I HN 0.468 nan 8.210 nan 0.000 0.464 264 L N 6.289 127.539 121.223 0.044 0.000 2.183 264 L HA 0.744 5.082 4.340 -0.002 0.000 0.253 264 L C -0.820 176.101 176.870 0.084 0.000 1.048 264 L CA -1.161 53.709 54.840 0.051 0.000 0.890 264 L CB 2.373 44.436 42.059 0.008 0.000 1.476 264 L HN 0.240 nan 8.230 nan 0.000 0.455 265 V N -0.197 119.781 119.914 0.106 0.000 2.888 265 V HA 0.450 4.568 4.120 -0.002 0.000 0.309 265 V C -0.290 175.878 176.094 0.124 0.000 1.114 265 V CA -0.424 61.959 62.300 0.139 0.000 0.940 265 V CB 2.523 34.463 31.823 0.196 0.000 1.021 265 V HN 0.898 nan 8.190 nan 0.000 0.426 266 S N 6.134 121.903 115.700 0.115 0.000 2.584 266 S HA 0.326 4.795 4.470 -0.002 0.000 0.270 266 S C 0.923 175.585 174.600 0.105 0.000 1.346 266 S CA -0.166 58.084 58.200 0.084 0.000 1.018 266 S CB 0.870 64.120 63.200 0.083 0.000 0.899 266 S HN 0.792 nan 8.310 nan 0.000 0.542 267 R N 0.522 121.052 120.500 0.050 0.000 2.093 267 R HA 0.049 4.388 4.340 -0.002 0.000 0.224 267 R C -0.130 176.220 176.300 0.084 0.000 1.101 267 R CA 0.877 57.016 56.100 0.064 0.000 0.979 267 R CB -0.229 30.058 30.300 -0.023 0.000 0.877 267 R HN 0.695 nan 8.270 nan 0.000 0.441 268 E N 0.723 120.963 120.200 0.067 0.000 2.259 268 E HA 0.220 4.569 4.350 -0.002 0.000 0.281 268 E C -0.865 175.805 176.600 0.116 0.000 1.037 268 E CA -0.124 56.324 56.400 0.080 0.000 0.854 268 E CB 1.300 31.037 29.700 0.063 0.000 1.051 268 E HN 0.178 nan 8.360 nan 0.000 0.409 269 A N 3.408 126.295 122.820 0.112 0.000 2.347 269 A HA 0.349 4.667 4.320 -0.002 0.000 0.287 269 A C -0.220 177.464 177.584 0.167 0.000 1.199 269 A CA -0.473 51.638 52.037 0.124 0.000 0.851 269 A CB 0.387 19.433 19.000 0.075 0.000 1.118 269 A HN 0.452 nan 8.150 nan 0.000 0.525 270 V N 4.048 124.117 119.914 0.258 0.000 2.732 270 V HA 0.474 4.593 4.120 -0.002 0.000 0.310 270 V C -0.132 176.219 176.094 0.428 0.000 1.053 270 V CA -0.461 62.043 62.300 0.339 0.000 0.957 270 V CB 1.744 33.760 31.823 0.320 0.000 1.018 270 V HN 0.981 nan 8.190 nan 0.000 0.452 271 H N 3.158 122.406 119.070 0.298 0.000 2.877 271 H HA 0.522 5.078 4.556 -0.002 0.000 0.347 271 H C -2.066 173.463 175.328 0.335 0.000 1.042 271 H CA -0.466 55.735 56.048 0.256 0.000 1.276 271 H CB 2.098 31.919 29.762 0.099 0.000 1.681 271 H HN 0.377 nan 8.280 nan 0.000 0.521 272 V N 7.173 127.029 119.914 -0.097 0.000 2.311 272 V HA 0.256 4.375 4.120 -0.002 0.000 0.275 272 V C -2.234 173.692 176.094 -0.280 0.000 1.022 272 V CA -1.676 60.625 62.300 0.002 0.000 0.830 272 V CB 0.763 32.715 31.823 0.215 0.000 1.012 272 V HN 0.646 nan 8.190 nan 0.000 0.452 273 P HA 0.181 nan 4.420 nan 0.000 0.272 273 P C -1.926 175.464 177.300 0.149 0.000 1.223 273 P CA -1.546 61.536 63.100 -0.030 0.000 0.784 273 P CB 0.193 31.978 31.700 0.142 0.000 0.923 274 P HA -0.063 nan 4.420 nan 0.000 0.226 274 P C 0.704 178.045 177.300 0.068 0.000 1.146 274 P CA 1.324 64.485 63.100 0.101 0.000 0.773 274 P CB 0.050 31.803 31.700 0.089 0.000 0.772 275 L N -2.962 118.303 121.223 0.069 0.000 2.728 275 L HA 0.220 4.558 4.340 -0.002 0.000 0.238 275 L C 0.202 176.808 176.870 -0.441 0.000 1.143 275 L CA -0.146 54.615 54.840 -0.132 0.000 0.937 275 L CB -0.046 41.930 42.059 -0.139 0.000 1.225 275 L HN -0.133 nan 8.230 nan 0.000 0.507 276 Y N -0.405 119.927 120.300 0.054 0.000 2.499 276 Y HA 0.697 5.245 4.550 -0.003 0.000 0.347 276 Y C 0.231 176.163 175.900 0.053 0.000 0.987 276 Y CA -1.017 57.113 58.100 0.051 0.000 1.044 276 Y CB 1.616 40.124 38.460 0.080 0.000 1.245 276 Y HN -0.148 nan 8.280 nan 0.000 0.461 277 A N 1.421 124.334 122.820 0.155 0.000 2.330 277 A HA 0.961 5.280 4.320 -0.002 0.000 0.329 277 A C -1.020 176.580 177.584 0.027 0.000 1.135 277 A CA -0.349 51.738 52.037 0.084 0.000 0.817 277 A CB 0.909 19.915 19.000 0.011 0.000 1.269 277 A HN 0.871 nan 8.150 nan 0.000 0.469 278 A N 0.417 123.208 122.820 -0.048 0.000 2.469 278 A HA 0.791 5.110 4.320 -0.002 0.000 0.299 278 A C -0.735 176.821 177.584 -0.048 0.000 1.098 278 A CA -0.467 51.405 52.037 -0.276 0.000 0.737 278 A CB 1.383 19.922 19.000 -0.769 0.000 1.312 278 A HN 0.857 nan 8.150 nan 0.000 0.414 279 E N 1.534 121.667 120.200 -0.112 0.000 2.246 279 E HA 0.401 4.750 4.350 -0.002 0.000 0.266 279 E C -1.023 175.519 176.600 -0.097 0.000 0.880 279 E CA -0.686 55.742 56.400 0.047 0.000 0.762 279 E CB 1.156 30.934 29.700 0.131 0.000 1.180 279 E HN 0.683 nan 8.360 nan 0.000 0.416 280 M N 3.146 122.732 119.600 -0.023 0.000 2.219 280 M HA 0.132 4.611 4.480 -0.002 0.000 0.353 280 M C -0.157 176.135 176.300 -0.013 0.000 1.304 280 M CA 0.499 55.775 55.300 -0.039 0.000 1.115 280 M CB 0.493 33.159 32.600 0.109 0.000 1.664 280 M HN 0.653 nan 8.290 nan 0.000 0.459 281 T N 2.877 117.422 114.554 -0.015 0.000 2.907 281 T HA 0.749 5.097 4.350 -0.002 0.000 0.292 281 T C -2.796 171.922 174.700 0.030 0.000 1.043 281 T CA -1.975 60.125 62.100 0.001 0.000 1.003 281 T CB 1.637 70.508 68.868 0.005 0.000 1.084 281 T HN 0.307 nan 8.240 nan 0.000 0.483 282 P HA 0.253 nan 4.420 nan 0.000 0.271 282 P C -0.891 176.465 177.300 0.093 0.000 1.218 282 P CA -0.602 62.524 63.100 0.042 0.000 0.780 282 P CB 0.160 31.843 31.700 -0.030 0.000 0.901 283 F N 3.091 123.006 119.950 -0.058 0.000 2.468 283 F HA 0.061 4.587 4.527 -0.002 0.000 0.356 283 F C 1.330 177.055 175.800 -0.125 0.000 1.167 283 F CA -0.100 57.856 58.000 -0.072 0.000 1.135 283 F CB -0.431 38.541 39.000 -0.047 0.000 1.197 283 F HN 0.367 nan 8.300 nan 0.000 0.569 284 D N 6.096 126.246 120.400 -0.417 0.000 2.144 284 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 284 D C -0.544 175.450 176.300 -0.509 0.000 0.978 284 D CA 1.140 54.912 54.000 -0.380 0.000 0.833 284 D CB -0.360 40.298 40.800 -0.236 0.000 0.961 284 D HN 0.420 nan 8.370 nan 0.000 0.470 285 P HA -0.119 nan 4.420 nan 0.000 0.216 285 P C 1.292 178.323 177.300 -0.449 0.000 1.154 285 P CA 0.937 63.672 63.100 -0.609 0.000 0.865 285 P CB 0.045 31.277 31.700 -0.780 0.000 0.789 286 L N -2.054 118.854 121.223 -0.525 0.000 2.667 286 L HA 0.107 4.446 4.340 -0.002 0.000 0.232 286 L C 1.886 178.398 176.870 -0.598 0.000 1.138 286 L CA 0.045 54.603 54.840 -0.470 0.000 0.921 286 L CB 0.100 41.896 42.059 -0.439 0.000 1.180 286 L HN -0.194 nan 8.230 nan 0.000 0.487 287 V N 0.018 119.671 119.914 -0.436 0.000 2.809 287 V HA -0.095 4.023 4.120 -0.002 0.000 0.256 287 V C 2.169 178.116 176.094 -0.244 0.000 1.080 287 V CA 1.839 63.937 62.300 -0.336 0.000 1.102 287 V CB -0.113 31.571 31.823 -0.231 0.000 0.705 287 V HN 0.551 nan 8.190 nan 0.000 0.475 288 G N -1.043 107.625 108.800 -0.219 0.000 2.776 288 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.209 288 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.209 288 G C 1.180 175.999 174.900 -0.135 0.000 1.145 288 G CA 0.718 45.735 45.100 -0.140 0.000 0.791 288 G HN 0.593 nan 8.290 nan 0.000 0.530 289 E N -1.274 118.775 120.200 -0.252 0.000 2.444 289 E HA 0.292 4.641 4.350 -0.002 0.000 0.203 289 E C 0.083 176.519 176.600 -0.274 0.000 0.847 289 E CA -0.041 56.190 56.400 -0.282 0.000 1.142 289 E CB 0.476 29.954 29.700 -0.370 0.000 1.125 289 E HN 0.448 nan 8.360 nan 0.000 0.521 290 F N -1.842 117.919 119.950 -0.315 0.000 2.668 290 F HA 0.891 5.417 4.527 -0.002 0.000 0.309 290 F C -0.675 175.094 175.800 -0.052 0.000 1.117 290 F CA -1.365 56.535 58.000 -0.165 0.000 0.951 290 F CB 0.904 39.769 39.000 -0.225 0.000 1.323 290 F HN -0.178 nan 8.300 nan 0.000 0.451 291 R N 0.780 121.453 120.500 0.289 0.000 2.673 291 R HA 0.762 5.100 4.340 -0.002 0.000 0.281 291 R C -1.841 174.697 176.300 0.397 0.000 0.991 291 R CA -0.682 55.551 56.100 0.222 0.000 0.896 291 R CB 1.210 31.560 30.300 0.082 0.000 1.201 291 R HN 0.905 nan 8.270 nan 0.000 0.457 292 V N 4.369 124.459 119.914 0.293 0.000 2.450 292 V HA 0.156 4.275 4.120 -0.002 0.000 0.281 292 V C -0.162 176.026 176.094 0.158 0.000 1.019 292 V CA 0.021 62.470 62.300 0.249 0.000 1.062 292 V CB -0.097 31.836 31.823 0.184 0.000 0.979 292 V HN 0.866 nan 8.190 nan 0.000 0.477 293 H N 4.442 123.533 119.070 0.035 0.000 2.481 293 H HA 0.459 5.013 4.556 -0.002 0.000 0.339 293 H C -0.117 175.147 175.328 -0.107 0.000 1.131 293 H CA -0.521 55.405 56.048 -0.203 0.000 1.301 293 H CB 0.433 29.962 29.762 -0.387 0.000 1.476 293 H HN 0.629 nan 8.280 nan 0.000 0.529 294 Y N -1.999 118.374 120.300 0.121 0.000 4.272 294 Y HA -0.230 4.319 4.550 -0.002 0.000 0.232 294 Y C 0.769 176.666 175.900 -0.004 0.000 1.149 294 Y CA -0.126 58.001 58.100 0.044 0.000 1.961 294 Y CB -2.338 36.183 38.460 0.101 0.000 1.611 294 Y HN 0.748 nan 8.280 nan 0.000 0.682 295 A N 0.668 123.520 122.820 0.053 0.000 2.566 295 A HA 0.478 4.797 4.320 -0.002 0.000 0.245 295 A C 1.130 178.672 177.584 -0.069 0.000 1.056 295 A CA 1.037 53.087 52.037 0.023 0.000 0.757 295 A CB -0.143 18.854 19.000 -0.005 0.000 0.979 295 A HN 0.980 nan 8.150 nan 0.000 0.508 296 G N 0.694 109.459 108.800 -0.060 0.000 3.105 296 G HA2 0.627 4.586 3.960 -0.002 0.000 0.277 296 G HA3 0.627 4.586 3.960 -0.002 0.000 0.277 296 G C -0.894 173.950 174.900 -0.094 0.000 1.375 296 G CA -0.841 44.119 45.100 -0.233 0.000 0.962 296 G HN 0.414 nan 8.290 nan 0.000 0.541 297 F N -0.017 119.931 119.950 -0.002 0.000 2.399 297 F HA 0.540 5.065 4.527 -0.003 0.000 0.342 297 F C 0.008 175.780 175.800 -0.046 0.000 1.106 297 F CA -0.516 57.502 58.000 0.030 0.000 1.196 297 F CB 0.798 39.786 39.000 -0.021 0.000 1.163 297 F HN 0.068 nan 8.300 nan 0.000 0.547 298 F N 1.947 121.903 119.950 0.010 0.000 2.444 298 F HA 0.273 4.798 4.527 -0.003 0.000 0.342 298 F C 0.381 176.162 175.800 -0.031 0.000 1.121 298 F CA -1.110 56.804 58.000 -0.144 0.000 0.997 298 F CB 0.919 39.705 39.000 -0.356 0.000 1.130 298 F HN 0.355 nan 8.300 nan 0.000 0.454 299 D N 4.973 125.454 120.400 0.134 0.000 2.382 299 D HA 0.126 4.765 4.640 -0.002 0.000 0.245 299 D C -2.279 174.125 176.300 0.173 0.000 1.120 299 D CA -1.026 53.048 54.000 0.124 0.000 0.890 299 D CB 0.879 41.736 40.800 0.096 0.000 1.201 299 D HN 0.096 nan 8.370 nan 0.000 0.433 300 P HA 0.005 nan 4.420 nan 0.000 0.261 300 P C 0.875 178.252 177.300 0.128 0.000 1.173 300 P CA 0.610 63.785 63.100 0.125 0.000 0.760 300 P CB 0.428 32.179 31.700 0.084 0.000 0.783 301 G N 2.347 111.219 108.800 0.120 0.000 2.195 301 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.246 301 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.246 301 G C 0.045 175.038 174.900 0.156 0.000 0.984 301 G CA -0.299 44.873 45.100 0.120 0.000 0.633 301 G HN 0.565 nan 8.290 nan 0.000 0.525 302 F N 2.137 122.134 119.950 0.078 0.000 2.602 302 F HA 0.397 4.924 4.527 -0.000 0.000 0.385 302 F C 1.418 177.318 175.800 0.166 0.000 1.063 302 F CA 1.384 59.459 58.000 0.124 0.000 1.233 302 F CB 0.467 39.590 39.000 0.206 0.000 1.067 302 F HN 1.296 nan 8.300 nan 0.000 0.564 303 G N 3.111 111.526 108.800 -0.641 0.000 2.225 303 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.264 303 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.264 303 G C -0.051 174.893 174.900 0.073 0.000 1.060 303 G CA 0.191 45.074 45.100 -0.362 0.000 0.833 303 G HN 1.734 nan 8.290 nan 0.000 0.498 304 H N -0.581 118.545 119.070 0.094 0.000 2.803 304 H HA 0.887 5.442 4.556 -0.002 0.000 0.330 304 H C 1.075 176.396 175.328 -0.011 0.000 1.057 304 H CA 0.347 56.475 56.048 0.132 0.000 1.458 304 H CB 0.785 30.615 29.762 0.114 0.000 1.470 304 H HN 1.973 nan 8.280 nan 0.000 0.560 305 A N 2.301 125.076 122.820 -0.075 0.000 2.600 305 A HA 0.510 4.828 4.320 -0.002 0.000 0.244 305 A C 0.819 178.372 177.584 -0.052 0.000 1.016 305 A CA 1.209 53.194 52.037 -0.088 0.000 0.778 305 A CB -1.156 17.782 19.000 -0.103 0.000 0.920 305 A HN 1.919 nan 8.150 nan 0.000 0.513 310 T N 0.991 115.498 114.554 -0.079 0.000 2.913 310 T HA 0.738 5.086 4.350 -0.002 0.000 0.287 310 T C 0.852 175.507 174.700 -0.075 0.000 1.008 310 T CA 1.014 63.044 62.100 -0.118 0.000 1.067 310 T CB 1.316 70.065 68.868 -0.197 0.000 0.996 310 T HN 2.132 nan 8.240 nan 0.000 0.513 311 G N 1.185 109.947 108.800 -0.063 0.000 2.722 311 G HA2 0.033 3.992 3.960 -0.002 0.000 0.686 311 G HA3 0.033 3.992 3.960 -0.002 0.000 0.686 311 G C -0.360 174.518 174.900 -0.037 0.000 1.282 311 G CA -0.369 44.740 45.100 0.015 0.000 0.817 311 G HN 0.833 nan 8.290 nan 0.000 0.605 312 S N 0.339 116.002 115.700 -0.062 0.000 2.542 312 S HA 0.751 5.220 4.470 -0.002 0.000 0.293 312 S C 0.494 175.197 174.600 0.172 0.000 1.089 312 S CA -0.727 57.425 58.200 -0.080 0.000 0.961 312 S CB 1.089 64.034 63.200 -0.424 0.000 1.062 312 S HN 0.767 nan 8.310 nan 0.000 0.483 313 R N 1.743 122.338 120.500 0.158 0.000 2.438 313 R HA 0.470 4.808 4.340 -0.002 0.000 0.287 313 R C 0.126 176.619 176.300 0.322 0.000 1.077 313 R CA -0.200 56.028 56.100 0.213 0.000 1.034 313 R CB 0.618 30.989 30.300 0.117 0.000 0.993 313 R HN 0.650 nan 8.270 nan 0.000 0.459 314 A N 3.248 126.259 122.820 0.318 0.000 2.454 314 A HA 0.213 4.531 4.320 -0.002 0.000 0.260 314 A C 0.087 177.783 177.584 0.187 0.000 1.106 314 A CA -0.430 51.785 52.037 0.298 0.000 0.780 314 A CB 0.485 19.651 19.000 0.277 0.000 1.044 314 A HN 0.473 nan 8.150 nan 0.000 0.498 315 V N 4.253 124.255 119.914 0.146 0.000 2.498 315 V HA 0.369 4.488 4.120 -0.002 0.000 0.279 315 V C 0.104 176.266 176.094 0.113 0.000 1.048 315 V CA 0.001 62.362 62.300 0.102 0.000 0.967 315 V CB 0.848 32.705 31.823 0.057 0.000 0.988 315 V HN 0.709 nan 8.190 nan 0.000 0.473 316 L N 4.211 125.501 121.223 0.112 0.000 2.386 316 L HA 0.592 4.930 4.340 -0.002 0.000 0.271 316 L C -0.601 176.354 176.870 0.142 0.000 0.993 316 L CA -0.738 54.183 54.840 0.134 0.000 0.819 316 L CB 2.346 44.475 42.059 0.116 0.000 1.294 316 L HN 0.511 nan 8.230 nan 0.000 0.414 317 E N 2.204 122.540 120.200 0.227 0.000 2.146 317 E HA 0.471 4.820 4.350 -0.002 0.000 0.282 317 E C -0.789 175.981 176.600 0.283 0.000 0.989 317 E CA -0.272 56.300 56.400 0.288 0.000 0.799 317 E CB 1.965 32.054 29.700 0.648 0.000 1.088 317 E HN 0.351 nan 8.360 nan 0.000 0.397 318 V N 1.071 121.106 119.914 0.202 0.000 2.789 318 V HA 0.740 4.859 4.120 -0.002 0.000 0.311 318 V C -0.766 175.466 176.094 0.231 0.000 1.073 318 V CA -0.807 61.622 62.300 0.215 0.000 0.921 318 V CB 1.926 33.811 31.823 0.103 0.000 1.009 318 V HN 0.601 nan 8.190 nan 0.000 0.426 319 R N 2.595 123.221 120.500 0.210 0.000 2.698 319 R HA 0.690 5.028 4.340 -0.002 0.000 0.275 319 R C -0.531 175.904 176.300 0.225 0.000 1.001 319 R CA -0.342 55.864 56.100 0.176 0.000 0.896 319 R CB 2.478 32.715 30.300 -0.106 0.000 1.218 319 R HN 1.030 nan 8.270 nan 0.000 0.462 320 S N -0.681 115.153 115.700 0.222 0.000 2.586 320 S HA 0.297 4.766 4.470 -0.002 0.000 0.274 320 S C 0.245 174.943 174.600 0.163 0.000 1.281 320 S CA -0.697 57.630 58.200 0.213 0.000 1.035 320 S CB 0.869 64.206 63.200 0.228 0.000 0.962 320 S HN 0.779 nan 8.310 nan 0.000 0.512 321 H N -0.248 118.897 119.070 0.126 0.000 2.846 321 H HA 0.577 5.132 4.556 -0.002 0.000 0.278 321 H C 0.916 176.294 175.328 0.083 0.000 1.117 321 H CA 0.050 56.151 56.048 0.089 0.000 1.406 321 H CB -0.524 29.262 29.762 0.039 0.000 1.445 321 H HN 1.171 nan 8.280 nan 0.000 0.469 322 E N 0.779 121.028 120.200 0.082 0.000 4.724 322 E HA -0.211 4.138 4.350 -0.002 0.000 0.169 322 E C -0.243 176.407 176.600 0.084 0.000 1.223 322 E CA 1.892 58.334 56.400 0.070 0.000 2.386 322 E CB -1.291 28.440 29.700 0.052 0.000 1.790 322 E HN 0.671 nan 8.360 nan 0.000 0.449 323 V N 1.966 121.945 119.914 0.108 0.000 2.581 323 V HA 0.491 4.609 4.120 -0.002 0.000 0.303 323 V C -2.255 173.942 176.094 0.171 0.000 1.041 323 V CA -1.228 61.146 62.300 0.124 0.000 0.907 323 V CB 1.584 33.482 31.823 0.124 0.000 0.994 323 V HN 0.177 nan 8.190 nan 0.000 0.442 324 P HA 0.112 nan 4.420 nan 0.000 0.266 324 P C -1.113 176.322 177.300 0.226 0.000 1.195 324 P CA 0.257 63.457 63.100 0.166 0.000 0.768 324 P CB 0.309 32.073 31.700 0.107 0.000 0.838 325 F N 2.614 122.598 119.950 0.057 0.000 2.556 325 F HA 0.450 4.976 4.527 -0.003 0.000 0.314 325 F C -0.222 175.575 175.800 -0.005 0.000 1.106 325 F CA -1.177 56.856 58.000 0.055 0.000 0.911 325 F CB 1.295 40.369 39.000 0.123 0.000 1.190 325 F HN 0.105 nan 8.300 nan 0.000 0.448 326 I N 7.139 127.401 120.570 -0.513 0.000 2.294 326 I HA 0.149 4.317 4.170 -0.002 0.000 0.295 326 I C -0.659 175.266 176.117 -0.319 0.000 1.098 326 I CA -0.505 60.586 61.300 -0.348 0.000 1.277 326 I CB 0.581 38.396 38.000 -0.309 0.000 1.434 326 I HN 0.339 nan 8.210 nan 0.000 0.498 327 L N 7.954 129.138 121.223 -0.066 0.000 2.290 327 L HA 0.325 4.663 4.340 -0.002 0.000 0.284 327 L C -0.085 176.736 176.870 -0.082 0.000 1.078 327 L CA 0.369 55.186 54.840 -0.039 0.000 0.815 327 L CB 0.544 42.478 42.059 -0.208 0.000 1.162 327 L HN 0.508 nan 8.230 nan 0.000 0.435 328 E N 2.593 122.771 120.200 -0.037 0.000 2.212 328 E HA 0.204 4.553 4.350 -0.002 0.000 0.268 328 E C -1.094 175.506 176.600 -0.001 0.000 0.902 328 E CA -1.044 55.347 56.400 -0.016 0.000 0.779 328 E CB 1.217 30.916 29.700 -0.001 0.000 1.172 328 E HN 0.597 nan 8.360 nan 0.000 0.409 329 H N 0.900 119.931 119.070 -0.064 0.000 3.195 329 H HA -0.033 4.522 4.556 -0.003 0.000 0.302 329 H C 1.247 176.552 175.328 -0.038 0.000 0.950 329 H CA 2.264 58.276 56.048 -0.060 0.000 1.398 329 H CB 0.130 29.855 29.762 -0.062 0.000 1.377 329 H HN 0.776 nan 8.280 nan 0.000 0.572 330 G N 3.199 111.695 108.800 -0.507 0.000 2.179 330 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 330 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 330 G C 0.343 175.154 174.900 -0.147 0.000 0.977 330 G CA 0.358 45.263 45.100 -0.326 0.000 0.641 330 G HN 0.896 nan 8.290 nan 0.000 0.533 331 Q N 0.720 120.460 119.800 -0.099 0.000 2.286 331 Q HA 0.429 4.768 4.340 -0.002 0.000 0.290 331 Q C 0.756 176.711 176.000 -0.075 0.000 1.049 331 Q CA 0.056 55.843 55.803 -0.027 0.000 0.923 331 Q CB 0.102 28.855 28.738 0.025 0.000 1.183 331 Q HN 0.476 nan 8.270 nan 0.000 0.383 332 I N 5.313 125.806 120.570 -0.129 0.000 2.505 332 I HA -0.048 4.121 4.170 -0.002 0.000 0.287 332 I C 0.932 176.929 176.117 -0.200 0.000 1.104 332 I CA -0.073 61.036 61.300 -0.319 0.000 1.387 332 I CB 0.435 38.014 38.000 -0.702 0.000 1.404 332 I HN 0.694 nan 8.210 nan 0.000 0.528 333 V N 2.766 122.640 119.914 -0.067 0.000 3.605 333 V HA 0.642 4.761 4.120 -0.002 0.000 0.284 333 V C 0.644 176.841 176.094 0.172 0.000 1.386 333 V CA 0.417 62.837 62.300 0.201 0.000 1.053 333 V CB -0.176 31.741 31.823 0.156 0.000 0.857 333 V HN 0.864 nan 8.190 nan 0.000 0.436 334 G N -0.145 108.666 108.800 0.017 0.000 2.349 334 G HA2 0.567 4.525 3.960 -0.002 0.000 0.294 334 G HA3 0.567 4.525 3.960 -0.002 0.000 0.294 334 G C -1.760 173.142 174.900 0.003 0.000 1.380 334 G CA -1.043 44.102 45.100 0.076 0.000 0.811 334 G HN 0.213 nan 8.290 nan 0.000 0.519 335 R N -0.690 119.832 120.500 0.037 0.000 2.561 335 R HA 0.585 4.924 4.340 -0.002 0.000 0.297 335 R C -1.390 174.873 176.300 -0.062 0.000 0.969 335 R CA -0.787 55.315 56.100 0.004 0.000 0.879 335 R CB 1.923 32.263 30.300 0.067 0.000 1.178 335 R HN 0.448 nan 8.270 nan 0.000 0.445 336 L N 4.970 126.123 121.223 -0.117 0.000 2.255 336 L HA 0.397 4.736 4.340 -0.002 0.000 0.289 336 L C -1.181 175.543 176.870 -0.244 0.000 1.046 336 L CA -0.296 54.373 54.840 -0.284 0.000 0.816 336 L CB 1.571 43.377 42.059 -0.421 0.000 1.197 336 L HN 0.325 nan 8.230 nan 0.000 0.427 337 V N 6.175 125.934 119.914 -0.258 0.000 2.394 337 V HA 0.361 4.479 4.120 -0.002 0.000 0.282 337 V C -0.410 175.545 176.094 -0.232 0.000 1.031 337 V CA -0.527 61.700 62.300 -0.121 0.000 0.881 337 V CB 0.999 32.798 31.823 -0.039 0.000 0.982 337 V HN 0.534 nan 8.190 nan 0.000 0.451 338 Y N 2.731 122.987 120.300 -0.073 0.000 2.403 338 Y HA 0.649 5.197 4.550 -0.003 0.000 0.323 338 Y C 0.462 176.331 175.900 -0.053 0.000 1.226 338 Y CA -0.295 57.765 58.100 -0.067 0.000 1.235 338 Y CB 1.398 39.783 38.460 -0.124 0.000 1.248 338 Y HN 0.611 nan 8.280 nan 0.000 0.489 339 E N 0.072 120.353 120.200 0.135 0.000 2.390 339 E HA 0.219 4.568 4.350 -0.002 0.000 0.280 339 E C -1.715 174.903 176.600 0.030 0.000 0.992 339 E CA -0.839 55.578 56.400 0.028 0.000 0.790 339 E CB 1.197 30.875 29.700 -0.036 0.000 1.248 339 E HN 0.641 nan 8.360 nan 0.000 0.447 340 H N 2.749 121.851 119.070 0.054 0.000 2.646 340 H HA 0.185 4.740 4.556 -0.003 0.000 0.325 340 H C 0.228 175.492 175.328 -0.106 0.000 1.075 340 H CA -0.046 55.946 56.048 -0.093 0.000 1.421 340 H CB 0.649 30.362 29.762 -0.082 0.000 1.461 340 H HN 0.346 nan 8.280 nan 0.000 0.525 341 M N 3.738 123.306 119.600 -0.054 0.000 2.238 341 M HA -0.055 4.424 4.480 -0.002 0.000 0.347 341 M C 1.724 178.007 176.300 -0.028 0.000 1.173 341 M CA 0.030 55.306 55.300 -0.040 0.000 1.147 341 M CB 0.452 33.013 32.600 -0.065 0.000 1.547 341 M HN 0.599 nan 8.290 nan 0.000 0.455 342 L N 1.655 122.870 121.223 -0.013 0.000 2.012 342 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 342 L C 1.307 178.160 176.870 -0.029 0.000 1.073 342 L CA 1.763 56.593 54.840 -0.018 0.000 0.748 342 L CB -0.138 41.918 42.059 -0.005 0.000 0.891 342 L HN 0.895 nan 8.230 nan 0.000 0.431 343 E N -0.579 119.605 120.200 -0.026 0.000 2.433 343 E HA 0.343 4.692 4.350 -0.002 0.000 0.278 343 E C -0.935 175.652 176.600 -0.022 0.000 0.976 343 E CA -0.812 55.572 56.400 -0.025 0.000 0.793 343 E CB 0.919 30.609 29.700 -0.017 0.000 1.311 343 E HN 0.030 nan 8.360 nan 0.000 0.460 344 K N 1.466 121.856 120.400 -0.017 0.000 2.412 344 K HA 0.292 4.611 4.320 -0.002 0.000 0.281 344 K C -2.160 174.441 176.600 0.001 0.000 1.027 344 K CA -1.360 54.923 56.287 -0.007 0.000 0.989 344 K CB 0.214 32.714 32.500 0.001 0.000 0.935 344 K HN 0.266 nan 8.250 nan 0.000 0.475 345 P HA -0.082 nan 4.420 nan 0.000 0.257 345 P C -0.415 176.892 177.300 0.012 0.000 1.162 345 P CA 0.523 63.630 63.100 0.012 0.000 0.762 345 P CB 0.418 32.131 31.700 0.021 0.000 0.753 346 E N 0.000 120.205 120.200 0.008 0.000 2.725 346 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 346 E CA 0.000 56.405 56.400 0.008 0.000 0.976 346 E CB 0.000 29.703 29.700 0.005 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440