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 1dia_1_A DATA FIRST_RESID 2 DATA SEQUENCE APAEILNGKE ISAQIRARLK NQVTQLKEQV PGFTPRLAIL QVGNRDDSNL DATA SEQUENCE YINVKLKAAE EIGIKATHIK LPRTTTESEV MKYITSLNED STVHGFLVQL DATA SEQUENCE PLDSENSINT EEVINAIAPE KDVDGLTSIN AGRLARGDLN DCFIPCTPKG DATA SEQUENCE CLELIKETGV PIAGRHAVVV GRSKIVGAPM HDLLLWNNAT VTTCHSKTAH DATA SEQUENCE LDEEVNKGDI LVVATGQPEM VKGEWIKPGA IVIDCGINYX XXXXXXXXXK DATA SEQUENCE VVGDVAYDEA KERASFITPV PGGVGPMTVA MLMQSTVESA KRFLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.539 177.584 -0.075 0.000 1.274 2 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 3 P HA 0.620 nan 4.420 nan 0.000 0.278 3 P C 0.021 177.241 177.300 -0.133 0.000 1.266 3 P CA 0.483 63.520 63.100 -0.106 0.000 0.807 3 P CB 0.904 32.549 31.700 -0.092 0.000 1.094 4 A N 0.624 123.346 122.820 -0.163 0.000 2.425 4 A HA 0.144 4.465 4.320 0.001 0.000 0.242 4 A C 0.499 177.966 177.584 -0.195 0.000 1.077 4 A CA -0.178 51.737 52.037 -0.203 0.000 0.781 4 A CB -0.419 18.475 19.000 -0.177 0.000 1.020 4 A HN 0.630 nan 8.150 nan 0.000 0.494 5 E N 0.950 120.953 120.200 -0.329 0.000 2.414 5 E HA 0.232 4.583 4.350 0.001 0.000 0.263 5 E C -0.631 175.952 176.600 -0.028 0.000 1.000 5 E CA 0.300 56.563 56.400 -0.228 0.000 0.914 5 E CB 0.116 29.553 29.700 -0.439 0.000 0.948 5 E HN 0.401 nan 8.360 nan 0.000 0.444 6 I N 5.530 126.129 120.570 0.048 0.000 2.371 6 I HA 0.079 4.250 4.170 0.001 0.000 0.290 6 I C -0.096 176.104 176.117 0.139 0.000 1.028 6 I CA -0.452 60.918 61.300 0.117 0.000 1.345 6 I CB 0.573 38.639 38.000 0.111 0.000 1.407 6 I HN 0.434 nan 8.210 nan 0.000 0.501 7 L N 6.868 128.186 121.223 0.158 0.000 2.328 7 L HA 0.196 4.537 4.340 0.001 0.000 0.280 7 L C 0.539 177.460 176.870 0.085 0.000 1.111 7 L CA -0.273 54.648 54.840 0.135 0.000 0.909 7 L CB -0.280 41.860 42.059 0.134 0.000 1.277 7 L HN 0.538 nan 8.230 nan 0.000 0.433 8 N N 2.328 121.070 118.700 0.069 0.000 2.498 8 N HA 0.016 4.757 4.740 0.001 0.000 0.277 8 N C 1.229 176.758 175.510 0.031 0.000 1.208 8 N CA 0.145 53.222 53.050 0.044 0.000 1.029 8 N CB 1.352 39.863 38.487 0.039 0.000 1.403 8 N HN 0.662 nan 8.380 nan 0.000 0.500 9 G N 2.843 111.657 108.800 0.024 0.000 2.462 9 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 9 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 9 G C 1.463 176.369 174.900 0.010 0.000 1.121 9 G CA 1.012 46.121 45.100 0.015 0.000 0.758 9 G HN 0.673 nan 8.290 nan 0.000 0.559 10 K N 0.352 120.758 120.400 0.009 0.000 2.167 10 K HA 0.114 4.435 4.320 0.001 0.000 0.203 10 K C 1.984 178.591 176.600 0.011 0.000 1.052 10 K CA 1.275 57.567 56.287 0.008 0.000 0.956 10 K CB -0.169 32.335 32.500 0.006 0.000 0.735 10 K HN 0.322 nan 8.250 nan 0.000 0.451 11 E N 0.910 121.119 120.200 0.015 0.000 2.076 11 E HA -0.043 4.308 4.350 0.001 0.000 0.190 11 E C 2.057 178.667 176.600 0.016 0.000 0.979 11 E CA 1.035 57.445 56.400 0.017 0.000 0.807 11 E CB -0.064 29.648 29.700 0.020 0.000 0.761 11 E HN 0.335 nan 8.360 nan 0.000 0.454 12 I N 1.399 121.980 120.570 0.018 0.000 2.252 12 I HA -0.242 3.928 4.170 0.001 0.000 0.245 12 I C 2.678 178.802 176.117 0.013 0.000 1.102 12 I CA 1.203 62.512 61.300 0.016 0.000 1.385 12 I CB -0.324 37.686 38.000 0.016 0.000 1.064 12 I HN 0.103 nan 8.210 nan 0.000 0.414 13 S N 1.327 117.034 115.700 0.011 0.000 2.402 13 S HA -0.065 4.406 4.470 0.001 0.000 0.229 13 S C 2.223 176.829 174.600 0.011 0.000 1.021 13 S CA 0.718 58.923 58.200 0.009 0.000 0.974 13 S CB -0.435 62.769 63.200 0.006 0.000 0.800 13 S HN 0.377 nan 8.310 nan 0.000 0.484 14 A N 1.689 124.516 122.820 0.011 0.000 1.933 14 A HA -0.104 4.217 4.320 0.001 0.000 0.218 14 A C 2.317 179.909 177.584 0.013 0.000 1.175 14 A CA 1.525 53.570 52.037 0.012 0.000 0.628 14 A CB -0.764 18.243 19.000 0.012 0.000 0.814 14 A HN 0.677 nan 8.150 nan 0.000 0.444 15 Q N -0.517 119.291 119.800 0.013 0.000 2.123 15 Q HA -0.019 4.322 4.340 0.001 0.000 0.199 15 Q C 1.981 177.990 176.000 0.014 0.000 0.966 15 Q CA 1.389 57.200 55.803 0.013 0.000 0.845 15 Q CB -0.280 28.466 28.738 0.013 0.000 0.907 15 Q HN 0.731 nan 8.270 nan 0.000 0.439 16 I N 0.463 121.042 120.570 0.014 0.000 2.202 16 I HA -0.273 3.898 4.170 0.001 0.000 0.242 16 I C 2.355 178.483 176.117 0.017 0.000 1.091 16 I CA 1.157 62.466 61.300 0.015 0.000 1.368 16 I CB -0.247 37.762 38.000 0.014 0.000 1.058 16 I HN 0.149 nan 8.210 nan 0.000 0.410 17 R N 0.820 121.330 120.500 0.016 0.000 2.091 17 R HA -0.153 4.188 4.340 0.001 0.000 0.238 17 R C 2.435 178.746 176.300 0.018 0.000 1.136 17 R CA 1.544 57.654 56.100 0.017 0.000 0.959 17 R CB -0.517 29.791 30.300 0.014 0.000 0.856 17 R HN 0.377 nan 8.270 nan 0.000 0.437 18 A N 1.216 124.046 122.820 0.016 0.000 1.933 18 A HA -0.177 4.144 4.320 0.001 0.000 0.218 18 A C 2.162 179.757 177.584 0.018 0.000 1.175 18 A CA 1.202 53.249 52.037 0.016 0.000 0.628 18 A CB -0.446 18.563 19.000 0.015 0.000 0.814 18 A HN 0.222 nan 8.150 nan 0.000 0.444 19 R N -0.311 120.200 120.500 0.018 0.000 2.062 19 R HA -0.040 4.301 4.340 0.001 0.000 0.231 19 R C 2.011 178.325 176.300 0.024 0.000 1.136 19 R CA 1.532 57.643 56.100 0.020 0.000 0.948 19 R CB -0.427 29.884 30.300 0.018 0.000 0.845 19 R HN 0.509 nan 8.270 nan 0.000 0.430 20 L N 1.056 122.294 121.223 0.026 0.000 2.079 20 L HA -0.196 4.145 4.340 0.001 0.000 0.210 20 L C 2.787 179.677 176.870 0.033 0.000 1.081 20 L CA 1.594 56.453 54.840 0.032 0.000 0.752 20 L CB -0.466 41.612 42.059 0.033 0.000 0.896 20 L HN 0.276 nan 8.230 nan 0.000 0.433 21 K N 0.730 121.147 120.400 0.028 0.000 2.032 21 K HA -0.215 4.106 4.320 0.001 0.000 0.209 21 K C 1.752 178.370 176.600 0.030 0.000 1.048 21 K CA 2.104 58.408 56.287 0.028 0.000 0.927 21 K CB -0.136 32.377 32.500 0.022 0.000 0.712 21 K HN 0.430 nan 8.250 nan 0.000 0.441 22 N N 0.043 118.759 118.700 0.027 0.000 2.166 22 N HA -0.166 4.575 4.740 0.001 0.000 0.186 22 N C 1.939 177.468 175.510 0.032 0.000 1.019 22 N CA 1.021 54.087 53.050 0.027 0.000 0.856 22 N CB 0.016 38.517 38.487 0.022 0.000 0.993 22 N HN 0.315 nan 8.380 nan 0.000 0.426 23 Q N 0.403 120.224 119.800 0.034 0.000 2.079 23 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 23 Q C 2.174 178.207 176.000 0.054 0.000 0.974 23 Q CA 1.003 56.830 55.803 0.040 0.000 0.840 23 Q CB 0.098 28.860 28.738 0.040 0.000 0.898 23 Q HN 0.232 nan 8.270 nan 0.000 0.430 24 V N 0.325 120.274 119.914 0.058 0.000 2.358 24 V HA -0.228 3.893 4.120 0.001 0.000 0.246 24 V C 2.151 178.288 176.094 0.072 0.000 1.047 24 V CA 2.024 64.368 62.300 0.074 0.000 1.035 24 V CB -0.664 31.195 31.823 0.060 0.000 0.658 24 V HN 0.409 nan 8.190 nan 0.000 0.452 25 T N -0.507 114.079 114.554 0.053 0.000 2.746 25 T HA -0.249 4.101 4.350 0.001 0.000 0.267 25 T C 1.929 176.659 174.700 0.051 0.000 1.039 25 T CA 1.628 63.756 62.100 0.047 0.000 1.142 25 T CB -0.213 68.676 68.868 0.035 0.000 0.866 25 T HN 0.553 nan 8.240 nan 0.000 0.444 26 Q N -0.067 119.762 119.800 0.047 0.000 2.123 26 Q HA 0.028 4.369 4.340 0.001 0.000 0.199 26 Q C 2.285 178.316 176.000 0.051 0.000 0.966 26 Q CA 0.776 56.604 55.803 0.041 0.000 0.845 26 Q CB -0.260 28.496 28.738 0.031 0.000 0.907 26 Q HN 0.295 nan 8.270 nan 0.000 0.439 27 L N 1.353 122.619 121.223 0.072 0.000 2.083 27 L HA -0.183 4.158 4.340 0.001 0.000 0.209 27 L C 1.779 178.728 176.870 0.133 0.000 1.083 27 L CA 1.823 56.719 54.840 0.093 0.000 0.752 27 L CB -0.155 41.991 42.059 0.145 0.000 0.899 27 L HN 0.013 nan 8.230 nan 0.000 0.433 28 K N -0.787 119.698 120.400 0.142 0.000 2.217 28 K HA -0.118 4.202 4.320 0.001 0.000 0.202 28 K C 1.832 178.489 176.600 0.096 0.000 1.051 28 K CA 1.291 57.664 56.287 0.144 0.000 0.952 28 K CB -0.044 32.519 32.500 0.106 0.000 0.736 28 K HN 0.454 nan 8.250 nan 0.000 0.453 29 E N 0.590 120.831 120.200 0.067 0.000 2.285 29 E HA -0.127 4.224 4.350 0.001 0.000 0.194 29 E C 1.864 178.486 176.600 0.037 0.000 0.997 29 E CA 0.643 57.071 56.400 0.046 0.000 0.845 29 E CB 0.218 29.939 29.700 0.035 0.000 0.782 29 E HN 0.315 nan 8.360 nan 0.000 0.491 30 Q N -0.049 119.772 119.800 0.035 0.000 2.123 30 Q HA 0.013 4.353 4.340 0.001 0.000 0.196 30 Q C 0.232 176.239 176.000 0.013 0.000 0.958 30 Q CA 0.688 56.498 55.803 0.013 0.000 0.841 30 Q CB 0.789 29.524 28.738 -0.005 0.000 0.915 30 Q HN 0.008 nan 8.270 nan 0.000 0.455 31 V N 2.510 122.446 119.914 0.037 0.000 2.320 31 V HA 0.285 4.405 4.120 0.001 0.000 0.268 31 V C -2.509 173.662 176.094 0.128 0.000 1.021 31 V CA -1.757 60.575 62.300 0.053 0.000 0.813 31 V CB 0.810 32.629 31.823 -0.007 0.000 1.054 31 V HN 0.024 nan 8.190 nan 0.000 0.444 32 P HA 0.313 nan 4.420 nan 0.000 0.268 32 P C 1.156 178.527 177.300 0.119 0.000 1.204 32 P CA 1.425 64.583 63.100 0.096 0.000 0.768 32 P CB 0.983 32.720 31.700 0.062 0.000 0.842 33 G N 2.360 111.229 108.800 0.115 0.000 2.284 33 G HA2 -0.275 3.686 3.960 0.001 0.000 0.230 33 G HA3 -0.275 3.686 3.960 0.001 0.000 0.230 33 G C 0.058 175.044 174.900 0.143 0.000 1.021 33 G CA -0.379 44.786 45.100 0.108 0.000 0.619 33 G HN 0.546 nan 8.290 nan 0.000 0.510 34 F N 3.827 123.819 119.950 0.069 0.000 2.495 34 F HA 0.525 5.052 4.527 0.001 0.000 0.365 34 F C 0.738 176.594 175.800 0.095 0.000 1.090 34 F CA 0.738 58.796 58.000 0.098 0.000 1.235 34 F CB 1.068 40.122 39.000 0.090 0.000 1.119 34 F HN 0.379 nan 8.300 nan 0.000 0.562 35 T N 4.881 118.955 114.554 -0.800 0.000 2.949 35 T HA 0.461 4.811 4.350 0.001 0.000 0.300 35 T C -2.977 171.344 174.700 -0.632 0.000 0.988 35 T CA -2.141 59.630 62.100 -0.550 0.000 0.993 35 T CB 1.419 70.152 68.868 -0.224 0.000 0.984 35 T HN 0.279 nan 8.240 nan 0.000 0.442 36 P HA 0.323 nan 4.420 nan 0.000 0.267 36 P C -0.465 176.862 177.300 0.044 0.000 1.209 36 P CA -0.315 62.743 63.100 -0.070 0.000 0.763 36 P CB 0.428 32.141 31.700 0.022 0.000 0.816 37 R N 3.416 124.016 120.500 0.167 0.000 2.561 37 R HA 0.650 4.991 4.340 0.001 0.000 0.297 37 R C -1.551 174.726 176.300 -0.039 0.000 0.969 37 R CA -0.939 55.123 56.100 -0.064 0.000 0.879 37 R CB 0.824 30.980 30.300 -0.241 0.000 1.178 37 R HN 0.337 nan 8.270 nan 0.000 0.445 38 L N 3.125 124.337 121.223 -0.018 0.000 2.346 38 L HA 0.849 5.190 4.340 0.001 0.000 0.274 38 L C -1.531 175.347 176.870 0.013 0.000 1.007 38 L CA -0.267 54.579 54.840 0.010 0.000 0.818 38 L CB 2.141 44.209 42.059 0.014 0.000 1.284 38 L HN 0.784 nan 8.230 nan 0.000 0.424 39 A N 5.484 128.340 122.820 0.060 0.000 2.371 39 A HA 0.801 5.122 4.320 0.001 0.000 0.311 39 A C -1.153 176.505 177.584 0.122 0.000 1.068 39 A CA -0.434 51.643 52.037 0.068 0.000 0.744 39 A CB 0.944 19.954 19.000 0.017 0.000 1.239 39 A HN 0.665 nan 8.150 nan 0.000 0.435 40 I N 2.642 123.276 120.570 0.106 0.000 2.382 40 I HA 0.291 4.462 4.170 0.001 0.000 0.286 40 I C -0.959 175.260 176.117 0.171 0.000 1.002 40 I CA -0.690 60.677 61.300 0.112 0.000 1.135 40 I CB 1.705 39.718 38.000 0.022 0.000 1.288 40 I HN 0.561 nan 8.210 nan 0.000 0.448 41 L N 7.473 128.783 121.223 0.144 0.000 2.272 41 L HA 0.451 4.792 4.340 0.001 0.000 0.289 41 L C -0.452 176.467 176.870 0.083 0.000 1.032 41 L CA 0.225 55.120 54.840 0.092 0.000 0.810 41 L CB 1.280 43.391 42.059 0.087 0.000 1.205 41 L HN 0.636 nan 8.230 nan 0.000 0.422 42 Q N 3.695 123.536 119.800 0.069 0.000 2.365 42 Q HA 0.673 5.014 4.340 0.001 0.000 0.269 42 Q C -1.910 174.080 176.000 -0.016 0.000 1.061 42 Q CA -0.832 55.015 55.803 0.072 0.000 0.816 42 Q CB 2.242 31.106 28.738 0.211 0.000 1.325 42 Q HN 0.555 nan 8.270 nan 0.000 0.446 43 V N 3.770 123.680 119.914 -0.007 0.000 2.378 43 V HA 0.776 4.897 4.120 0.001 0.000 0.288 43 V C 0.461 176.548 176.094 -0.011 0.000 1.016 43 V CA 0.565 62.847 62.300 -0.030 0.000 0.840 43 V CB 0.567 32.378 31.823 -0.019 0.000 0.994 43 V HN 1.087 nan 8.190 nan 0.000 0.431 44 G N 5.009 113.796 108.800 -0.022 0.000 2.472 44 G HA2 -0.108 3.852 3.960 0.001 0.000 0.205 44 G HA3 -0.108 3.852 3.960 0.001 0.000 0.205 44 G C -0.323 174.572 174.900 -0.008 0.000 1.270 44 G CA 0.131 45.223 45.100 -0.012 0.000 0.974 44 G HN 0.953 nan 8.290 nan 0.000 0.542 45 N N -0.168 118.529 118.700 -0.004 0.000 2.577 45 N HA 0.183 4.924 4.740 0.001 0.000 0.285 45 N C 0.058 175.561 175.510 -0.011 0.000 1.658 45 N CA -0.192 52.855 53.050 -0.004 0.000 0.865 45 N CB 0.310 38.790 38.487 -0.013 0.000 1.419 45 N HN 0.679 nan 8.380 nan 0.000 0.495 46 R N 0.324 120.819 120.500 -0.008 0.000 2.522 46 R HA 0.051 4.391 4.340 0.001 0.000 0.284 46 R C 0.394 176.662 176.300 -0.053 0.000 1.032 46 R CA -0.097 55.989 56.100 -0.024 0.000 1.049 46 R CB 0.623 30.916 30.300 -0.011 0.000 0.956 46 R HN 0.225 nan 8.270 nan 0.000 0.422 47 D N 2.225 122.582 120.400 -0.072 0.000 2.123 47 D HA -0.189 4.451 4.640 0.001 0.000 0.196 47 D C 1.377 177.568 176.300 -0.180 0.000 0.992 47 D CA 1.713 55.651 54.000 -0.104 0.000 0.833 47 D CB -0.065 40.674 40.800 -0.102 0.000 0.954 47 D HN 0.634 nan 8.370 nan 0.000 0.455 48 D N -0.003 120.262 120.400 -0.225 0.000 2.144 48 D HA -0.076 4.565 4.640 0.001 0.000 0.200 48 D C 1.788 177.706 176.300 -0.636 0.000 0.978 48 D CA 0.945 54.659 54.000 -0.476 0.000 0.833 48 D CB -0.691 39.898 40.800 -0.350 0.000 0.961 48 D HN -0.010 nan 8.370 nan 0.000 0.470 49 S N 0.410 115.972 115.700 -0.230 0.000 2.402 49 S HA -0.093 4.378 4.470 0.001 0.000 0.229 49 S C 1.673 176.238 174.600 -0.059 0.000 1.021 49 S CA 0.819 58.993 58.200 -0.043 0.000 0.974 49 S CB -0.279 62.941 63.200 0.033 0.000 0.800 49 S HN 0.274 nan 8.310 nan 0.000 0.484 50 N N 1.854 120.501 118.700 -0.089 0.000 2.084 50 N HA 0.012 4.753 4.740 0.001 0.000 0.190 50 N C 1.646 177.110 175.510 -0.077 0.000 1.030 50 N CA 0.952 53.970 53.050 -0.053 0.000 0.849 50 N CB -0.575 37.891 38.487 -0.035 0.000 1.012 50 N HN 0.349 nan 8.380 nan 0.000 0.423 51 L N -0.432 120.704 121.223 -0.145 0.000 2.093 51 L HA -0.117 4.224 4.340 0.001 0.000 0.208 51 L C 2.097 178.974 176.870 0.012 0.000 1.085 51 L CA 0.962 55.738 54.840 -0.106 0.000 0.755 51 L CB -0.559 41.396 42.059 -0.174 0.000 0.904 51 L HN 0.233 nan 8.230 nan 0.000 0.435 52 Y N -0.191 120.095 120.300 -0.022 0.000 2.242 52 Y HA -0.225 4.326 4.550 0.001 0.000 0.291 52 Y C 2.578 178.440 175.900 -0.062 0.000 1.137 52 Y CA 0.544 58.627 58.100 -0.029 0.000 1.181 52 Y CB -0.065 38.384 38.460 -0.019 0.000 0.989 52 Y HN 0.102 nan 8.280 nan 0.000 0.527 53 I N 0.099 120.703 120.570 0.056 0.000 2.252 53 I HA -0.306 3.865 4.170 0.001 0.000 0.245 53 I C 1.834 177.894 176.117 -0.095 0.000 1.102 53 I CA 0.940 62.178 61.300 -0.102 0.000 1.385 53 I CB -0.407 37.400 38.000 -0.323 0.000 1.064 53 I HN 0.265 nan 8.210 nan 0.000 0.414 54 N N 0.677 119.342 118.700 -0.058 0.000 2.104 54 N HA -0.151 4.590 4.740 0.001 0.000 0.190 54 N C 1.898 177.405 175.510 -0.005 0.000 1.024 54 N CA 1.218 54.251 53.050 -0.029 0.000 0.853 54 N CB -0.593 37.887 38.487 -0.012 0.000 1.008 54 N HN 0.152 nan 8.380 nan 0.000 0.424 55 V N 1.403 121.330 119.914 0.022 0.000 2.343 55 V HA -0.219 3.902 4.120 0.001 0.000 0.247 55 V C 2.101 178.202 176.094 0.010 0.000 1.051 55 V CA 1.571 63.889 62.300 0.030 0.000 1.036 55 V CB -0.375 31.486 31.823 0.064 0.000 0.654 55 V HN 0.336 nan 8.190 nan 0.000 0.451 56 K N -0.210 120.191 120.400 0.000 0.000 2.097 56 K HA -0.070 4.250 4.320 0.001 0.000 0.205 56 K C 2.097 178.687 176.600 -0.018 0.000 1.050 56 K CA 1.216 57.494 56.287 -0.014 0.000 0.938 56 K CB -0.268 32.215 32.500 -0.027 0.000 0.718 56 K HN 0.356 nan 8.250 nan 0.000 0.442 57 L N 1.101 122.308 121.223 -0.027 0.000 2.056 57 L HA -0.162 4.179 4.340 0.001 0.000 0.207 57 L C 2.625 179.492 176.870 -0.005 0.000 1.078 57 L CA 1.213 56.042 54.840 -0.019 0.000 0.749 57 L CB -0.363 41.681 42.059 -0.024 0.000 0.901 57 L HN 0.169 nan 8.230 nan 0.000 0.433 58 K N 0.401 120.799 120.400 -0.002 0.000 2.097 58 K HA -0.183 4.138 4.320 0.001 0.000 0.206 58 K C 2.088 178.691 176.600 0.005 0.000 1.049 58 K CA 1.362 57.651 56.287 0.003 0.000 0.933 58 K CB -0.024 32.480 32.500 0.006 0.000 0.717 58 K HN 0.278 nan 8.250 nan 0.000 0.442 59 A N 0.791 123.613 122.820 0.004 0.000 1.929 59 A HA -0.011 4.310 4.320 0.001 0.000 0.216 59 A C 2.240 179.828 177.584 0.007 0.000 1.176 59 A CA 1.522 53.563 52.037 0.006 0.000 0.628 59 A CB -0.524 18.478 19.000 0.004 0.000 0.816 59 A HN 0.445 nan 8.150 nan 0.000 0.444 60 A N -0.165 122.657 122.820 0.004 0.000 1.873 60 A HA -0.167 4.153 4.320 0.001 0.000 0.215 60 A C 2.022 179.610 177.584 0.006 0.000 1.186 60 A CA 1.749 53.789 52.037 0.006 0.000 0.616 60 A CB -0.581 18.420 19.000 0.002 0.000 0.823 60 A HN 0.638 nan 8.150 nan 0.000 0.442 61 E N -0.007 120.196 120.200 0.004 0.000 2.058 61 E HA -0.246 4.105 4.350 0.001 0.000 0.194 61 E C 1.831 178.435 176.600 0.007 0.000 0.997 61 E CA 1.554 57.957 56.400 0.005 0.000 0.801 61 E CB -0.166 29.537 29.700 0.004 0.000 0.746 61 E HN 0.746 nan 8.360 nan 0.000 0.450 62 E N -0.140 120.065 120.200 0.008 0.000 2.268 62 E HA -0.135 4.216 4.350 0.001 0.000 0.195 62 E C 1.944 178.552 176.600 0.013 0.000 0.995 62 E CA 0.753 57.159 56.400 0.010 0.000 0.836 62 E CB 0.055 29.761 29.700 0.010 0.000 0.763 62 E HN 0.424 nan 8.360 nan 0.000 0.491 63 I N -0.805 119.773 120.570 0.014 0.000 3.228 63 I HA 0.067 4.237 4.170 0.001 0.000 0.279 63 I C 1.403 177.533 176.117 0.020 0.000 1.221 63 I CA 0.523 61.834 61.300 0.019 0.000 1.458 63 I CB 0.502 38.515 38.000 0.021 0.000 1.105 63 I HN 0.248 nan 8.210 nan 0.000 0.445 64 G N 1.548 110.357 108.800 0.015 0.000 2.168 64 G HA2 -0.185 3.776 3.960 0.001 0.000 0.197 64 G HA3 -0.185 3.776 3.960 0.001 0.000 0.197 64 G C 0.177 175.081 174.900 0.006 0.000 0.997 64 G CA -0.557 44.551 45.100 0.013 0.000 0.658 64 G HN 0.226 nan 8.290 nan 0.000 0.513 65 I N 1.004 121.578 120.570 0.007 0.000 2.428 65 I HA 0.305 4.475 4.170 0.001 0.000 0.289 65 I C 0.785 176.896 176.117 -0.009 0.000 1.019 65 I CA -0.560 60.741 61.300 0.002 0.000 1.351 65 I CB 1.458 39.467 38.000 0.016 0.000 1.412 65 I HN 0.030 nan 8.210 nan 0.000 0.513 66 K N 5.957 126.342 120.400 -0.025 0.000 2.284 66 K HA 0.561 4.882 4.320 0.001 0.000 0.287 66 K C -0.769 175.816 176.600 -0.025 0.000 1.081 66 K CA -0.345 55.923 56.287 -0.032 0.000 0.910 66 K CB 0.710 33.176 32.500 -0.057 0.000 1.088 66 K HN 0.749 nan 8.250 nan 0.000 0.478 67 A N 3.752 126.565 122.820 -0.012 0.000 2.318 67 A HA 0.438 4.759 4.320 0.001 0.000 0.324 67 A C -0.729 176.861 177.584 0.011 0.000 1.170 67 A CA -0.615 51.421 52.037 -0.001 0.000 0.810 67 A CB 1.392 20.393 19.000 0.002 0.000 1.198 67 A HN 0.676 nan 8.150 nan 0.000 0.484 68 T N 2.197 116.762 114.554 0.018 0.000 2.797 68 T HA 0.403 4.754 4.350 0.001 0.000 0.279 68 T C -0.614 174.146 174.700 0.100 0.000 0.991 68 T CA -0.093 62.027 62.100 0.035 0.000 0.979 68 T CB 0.524 69.390 68.868 -0.003 0.000 0.943 68 T HN 0.681 nan 8.240 nan 0.000 0.444 69 H N 3.501 122.559 119.070 -0.020 0.000 2.551 69 H HA 0.548 5.104 4.556 0.001 0.000 0.321 69 H C -1.001 174.307 175.328 -0.034 0.000 1.028 69 H CA -0.903 55.133 56.048 -0.020 0.000 1.215 69 H CB 0.576 30.329 29.762 -0.015 0.000 1.414 69 H HN 0.479 nan 8.280 nan 0.000 0.480 70 I N 5.680 126.209 120.570 -0.069 0.000 2.362 70 I HA 0.211 4.381 4.170 0.001 0.000 0.289 70 I C -0.300 175.614 176.117 -0.338 0.000 0.994 70 I CA -0.506 60.659 61.300 -0.225 0.000 1.158 70 I CB 1.611 39.521 38.000 -0.149 0.000 1.315 70 I HN 0.381 nan 8.210 nan 0.000 0.451 71 K N 7.830 127.977 120.400 -0.421 0.000 2.425 71 K HA 0.565 4.886 4.320 0.001 0.000 0.259 71 K C -1.252 175.209 176.600 -0.232 0.000 0.978 71 K CA -0.536 55.564 56.287 -0.312 0.000 0.883 71 K CB 1.087 33.382 32.500 -0.341 0.000 1.110 71 K HN 0.600 nan 8.250 nan 0.000 0.436 72 L N 5.880 126.978 121.223 -0.209 0.000 2.357 72 L HA 0.488 4.828 4.340 0.001 0.000 0.273 72 L C -1.822 174.987 176.870 -0.102 0.000 1.080 72 L CA -2.219 52.506 54.840 -0.192 0.000 0.803 72 L CB 1.199 43.114 42.059 -0.240 0.000 1.174 72 L HN 0.553 nan 8.230 nan 0.000 0.443 73 P HA 0.099 nan 4.420 nan 0.000 0.272 73 P C -0.143 177.140 177.300 -0.029 0.000 1.240 73 P CA -0.355 62.720 63.100 -0.042 0.000 0.791 73 P CB 0.685 32.369 31.700 -0.028 0.000 0.978 74 R N -0.068 120.421 120.500 -0.020 0.000 2.237 74 R HA -0.047 4.294 4.340 0.001 0.000 0.219 74 R C 1.766 178.063 176.300 -0.006 0.000 1.080 74 R CA 1.734 57.827 56.100 -0.012 0.000 0.995 74 R CB -0.886 29.409 30.300 -0.009 0.000 0.875 74 R HN 0.640 nan 8.270 nan 0.000 0.462 75 T N -2.387 112.163 114.554 -0.005 0.000 3.148 75 T HA 0.014 4.364 4.350 0.001 0.000 0.253 75 T C 0.819 175.523 174.700 0.006 0.000 1.134 75 T CA 0.006 62.106 62.100 0.001 0.000 1.051 75 T CB -0.091 68.778 68.868 0.002 0.000 0.959 75 T HN -0.082 nan 8.240 nan 0.000 0.525 76 T N 4.022 118.577 114.554 0.003 0.000 2.946 76 T HA 0.318 4.668 4.350 0.001 0.000 0.311 76 T C 0.745 175.456 174.700 0.018 0.000 1.063 76 T CA 0.174 62.281 62.100 0.011 0.000 1.139 76 T CB 0.752 69.617 68.868 -0.006 0.000 0.994 76 T HN 0.664 nan 8.240 nan 0.000 0.547 77 T N -0.312 114.260 114.554 0.030 0.000 2.936 77 T HA 0.375 4.726 4.350 0.001 0.000 0.282 77 T C 1.209 175.932 174.700 0.037 0.000 1.003 77 T CA -1.003 61.115 62.100 0.030 0.000 1.005 77 T CB 1.508 70.393 68.868 0.029 0.000 1.097 77 T HN 0.644 nan 8.240 nan 0.000 0.532 78 E N 0.149 120.369 120.200 0.033 0.000 2.110 78 E HA -0.152 4.199 4.350 0.001 0.000 0.193 78 E C 2.112 178.741 176.600 0.048 0.000 0.988 78 E CA 1.173 57.596 56.400 0.038 0.000 0.804 78 E CB -0.219 29.499 29.700 0.031 0.000 0.745 78 E HN 0.664 nan 8.360 nan 0.000 0.458 79 S N 0.133 115.858 115.700 0.042 0.000 2.370 79 S HA -0.201 4.270 4.470 0.001 0.000 0.226 79 S C 1.741 176.375 174.600 0.057 0.000 1.033 79 S CA 1.546 59.770 58.200 0.041 0.000 1.011 79 S CB -0.203 63.014 63.200 0.029 0.000 0.852 79 S HN 0.341 nan 8.310 nan 0.000 0.457 80 E N 0.049 120.293 120.200 0.075 0.000 2.072 80 E HA -0.077 4.274 4.350 0.001 0.000 0.191 80 E C 2.155 178.885 176.600 0.216 0.000 0.985 80 E CA 1.317 57.793 56.400 0.127 0.000 0.801 80 E CB -0.188 29.594 29.700 0.137 0.000 0.750 80 E HN 0.400 nan 8.360 nan 0.000 0.452 81 V N 1.497 121.502 119.914 0.152 0.000 2.407 81 V HA -0.269 3.852 4.120 0.001 0.000 0.248 81 V C 2.292 178.485 176.094 0.165 0.000 1.055 81 V CA 1.322 63.712 62.300 0.149 0.000 1.049 81 V CB -0.369 31.500 31.823 0.078 0.000 0.662 81 V HN 0.336 nan 8.190 nan 0.000 0.455 82 M N -0.369 119.300 119.600 0.115 0.000 2.213 82 M HA -0.126 4.355 4.480 0.001 0.000 0.263 82 M C 2.084 178.428 176.300 0.073 0.000 1.062 82 M CA 1.552 56.905 55.300 0.089 0.000 1.105 82 M CB -1.042 31.594 32.600 0.060 0.000 1.385 82 M HN 0.374 nan 8.290 nan 0.000 0.417 83 K N -0.926 119.510 120.400 0.061 0.000 2.103 83 K HA -0.128 4.192 4.320 0.001 0.000 0.204 83 K C 1.946 178.497 176.600 -0.081 0.000 1.052 83 K CA 1.238 57.503 56.287 -0.037 0.000 0.945 83 K CB -0.200 32.238 32.500 -0.104 0.000 0.722 83 K HN 0.272 nan 8.250 nan 0.000 0.443 84 Y N 1.169 121.448 120.300 -0.034 0.000 2.263 84 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 84 Y C 2.122 177.957 175.900 -0.109 0.000 1.130 84 Y CA 0.828 58.886 58.100 -0.069 0.000 1.179 84 Y CB -0.165 38.263 38.460 -0.054 0.000 0.998 84 Y HN -0.042 nan 8.280 nan 0.000 0.532 85 I N -0.810 119.834 120.570 0.124 0.000 2.226 85 I HA -0.318 3.853 4.170 0.001 0.000 0.245 85 I C 2.105 178.233 176.117 0.019 0.000 1.100 85 I CA 1.682 63.042 61.300 0.101 0.000 1.374 85 I CB -0.593 37.538 38.000 0.218 0.000 1.057 85 I HN 0.195 nan 8.210 nan 0.000 0.413 86 T N 0.009 114.575 114.554 0.020 0.000 2.788 86 T HA -0.132 4.219 4.350 0.001 0.000 0.268 86 T C 2.111 176.773 174.700 -0.064 0.000 1.044 86 T CA 1.637 63.735 62.100 -0.002 0.000 1.139 86 T CB -0.122 68.743 68.868 -0.005 0.000 0.867 86 T HN 0.286 nan 8.240 nan 0.000 0.454 87 S N 1.425 117.060 115.700 -0.109 0.000 2.368 87 S HA 0.037 4.508 4.470 0.001 0.000 0.225 87 S C 2.003 176.489 174.600 -0.191 0.000 1.030 87 S CA 0.884 58.999 58.200 -0.142 0.000 0.999 87 S CB -0.424 62.672 63.200 -0.172 0.000 0.844 87 S HN 0.363 nan 8.310 nan 0.000 0.459 88 L N 1.578 122.608 121.223 -0.322 0.000 2.141 88 L HA -0.065 4.275 4.340 0.001 0.000 0.209 88 L C 2.060 178.673 176.870 -0.428 0.000 1.094 88 L CA 0.687 55.176 54.840 -0.584 0.000 0.763 88 L CB -0.532 40.742 42.059 -1.307 0.000 0.908 88 L HN 0.239 nan 8.230 nan 0.000 0.437 89 N N 0.111 118.696 118.700 -0.192 0.000 2.270 89 N HA -0.148 4.592 4.740 0.001 0.000 0.181 89 N C 1.604 177.123 175.510 0.014 0.000 1.016 89 N CA 1.105 54.190 53.050 0.057 0.000 0.870 89 N CB 0.023 38.584 38.487 0.123 0.000 0.979 89 N HN 0.441 nan 8.380 nan 0.000 0.431 90 E N -0.033 120.145 120.200 -0.036 0.000 2.385 90 E HA -0.031 4.320 4.350 0.001 0.000 0.194 90 E C -0.224 176.349 176.600 -0.044 0.000 1.013 90 E CA -0.023 56.363 56.400 -0.024 0.000 0.866 90 E CB 0.174 29.859 29.700 -0.026 0.000 0.832 90 E HN 0.159 nan 8.360 nan 0.000 0.500 91 D N 0.956 121.300 120.400 -0.094 0.000 2.383 91 D HA -0.015 4.626 4.640 0.001 0.000 0.245 91 D C 0.915 177.138 176.300 -0.129 0.000 1.263 91 D CA 0.007 53.939 54.000 -0.112 0.000 0.936 91 D CB 0.627 41.334 40.800 -0.155 0.000 1.053 91 D HN -0.018 nan 8.370 nan 0.000 0.507 92 S N 1.530 117.183 115.700 -0.079 0.000 2.440 92 S HA -0.258 4.213 4.470 0.001 0.000 0.240 92 S C 1.871 176.312 174.600 -0.265 0.000 1.014 92 S CA 1.602 59.748 58.200 -0.090 0.000 0.980 92 S CB -0.676 62.566 63.200 0.070 0.000 0.775 92 S HN 0.594 nan 8.310 nan 0.000 0.499 93 T N -0.656 113.750 114.554 -0.246 0.000 3.023 93 T HA 0.156 4.507 4.350 0.001 0.000 0.266 93 T C 0.599 174.892 174.700 -0.677 0.000 1.093 93 T CA 0.191 62.077 62.100 -0.358 0.000 1.129 93 T CB -0.564 68.184 68.868 -0.200 0.000 0.899 93 T HN 0.213 nan 8.240 nan 0.000 0.491 94 V N 3.146 122.752 119.914 -0.513 0.000 2.368 94 V HA 0.233 4.353 4.120 0.001 0.000 0.266 94 V C 0.984 176.809 176.094 -0.448 0.000 1.045 94 V CA -0.716 61.316 62.300 -0.446 0.000 0.899 94 V CB 0.543 32.221 31.823 -0.242 0.000 1.006 94 V HN 0.492 nan 8.190 nan 0.000 0.470 95 H N 3.430 122.428 119.070 -0.119 0.000 2.497 95 H HA 0.270 4.827 4.556 0.001 0.000 0.282 95 H C 1.089 176.425 175.328 0.014 0.000 1.003 95 H CA 0.913 56.908 56.048 -0.088 0.000 1.307 95 H CB 0.863 30.598 29.762 -0.045 0.000 1.437 95 H HN 0.661 nan 8.280 nan 0.000 0.544 96 G N 0.609 109.468 108.800 0.099 0.000 2.753 96 G HA2 0.446 4.406 3.960 0.001 0.000 0.295 96 G HA3 0.446 4.406 3.960 0.001 0.000 0.295 96 G C -1.316 173.651 174.900 0.112 0.000 1.437 96 G CA -0.715 44.409 45.100 0.040 0.000 1.094 96 G HN 0.180 nan 8.290 nan 0.000 0.540 97 F N 0.778 120.663 119.950 -0.108 0.000 2.629 97 F HA 0.906 5.434 4.527 0.001 0.000 0.316 97 F C -1.293 174.458 175.800 -0.082 0.000 1.081 97 F CA -1.615 56.337 58.000 -0.079 0.000 0.954 97 F CB 2.010 40.978 39.000 -0.053 0.000 1.337 97 F HN 0.607 nan 8.300 nan 0.000 0.474 98 L N 0.176 121.425 121.223 0.043 0.000 2.518 98 L HA 0.840 5.181 4.340 0.001 0.000 0.257 98 L C -1.865 175.041 176.870 0.060 0.000 0.980 98 L CA -1.127 53.669 54.840 -0.074 0.000 0.837 98 L CB 1.756 43.765 42.059 -0.083 0.000 1.410 98 L HN 0.578 nan 8.230 nan 0.000 0.410 99 V N 1.645 121.570 119.914 0.019 0.000 2.370 99 V HA 0.444 4.565 4.120 0.001 0.000 0.279 99 V C 0.171 176.282 176.094 0.029 0.000 1.029 99 V CA -0.268 62.065 62.300 0.056 0.000 0.870 99 V CB 1.088 32.944 31.823 0.054 0.000 0.984 99 V HN 0.924 nan 8.190 nan 0.000 0.451 100 Q N 4.532 124.358 119.800 0.042 0.000 2.311 100 Q HA 0.378 4.719 4.340 0.001 0.000 0.272 100 Q C -1.082 174.943 176.000 0.042 0.000 1.012 100 Q CA 0.637 56.464 55.803 0.040 0.000 0.891 100 Q CB 0.621 29.391 28.738 0.053 0.000 1.201 100 Q HN 0.676 nan 8.270 nan 0.000 0.391 101 L N 6.040 127.288 121.223 0.042 0.000 2.342 101 L HA 0.674 5.015 4.340 0.001 0.000 0.271 101 L C -1.929 174.980 176.870 0.065 0.000 1.008 101 L CA -2.237 52.628 54.840 0.042 0.000 0.818 101 L CB 1.857 43.931 42.059 0.025 0.000 1.296 101 L HN 0.736 nan 8.230 nan 0.000 0.427 102 P HA 0.288 nan 4.420 nan 0.000 0.281 102 P C -0.914 176.408 177.300 0.037 0.000 1.249 102 P CA -0.580 62.545 63.100 0.042 0.000 0.810 102 P CB 1.093 32.817 31.700 0.041 0.000 1.008 103 L N 1.687 122.927 121.223 0.029 0.000 2.455 103 L HA 0.104 4.445 4.340 0.001 0.000 0.272 103 L C 0.781 177.662 176.870 0.019 0.000 1.174 103 L CA 0.283 55.137 54.840 0.023 0.000 0.869 103 L CB -0.241 41.830 42.059 0.020 0.000 1.130 103 L HN 0.413 nan 8.230 nan 0.000 0.474 104 D N 2.524 122.932 120.400 0.014 0.000 2.479 104 D HA 0.292 4.933 4.640 0.001 0.000 0.247 104 D C -0.659 175.643 176.300 0.004 0.000 1.119 104 D CA 0.001 54.007 54.000 0.010 0.000 0.922 104 D CB 0.932 41.737 40.800 0.009 0.000 1.014 104 D HN 0.388 nan 8.370 nan 0.000 0.510 105 S N 1.974 117.677 115.700 0.005 0.000 2.599 105 S HA 0.288 4.759 4.470 0.001 0.000 0.287 105 S C 0.745 175.348 174.600 0.005 0.000 1.105 105 S CA -0.681 57.522 58.200 0.003 0.000 0.899 105 S CB 1.248 64.451 63.200 0.005 0.000 1.100 105 S HN 0.408 nan 8.310 nan 0.000 0.482 106 E N 1.750 121.952 120.200 0.004 0.000 2.478 106 E HA 0.124 4.475 4.350 0.001 0.000 0.194 106 E C 0.002 176.606 176.600 0.006 0.000 1.045 106 E CA 0.048 56.451 56.400 0.004 0.000 0.868 106 E CB -0.055 29.647 29.700 0.003 0.000 0.885 106 E HN 0.408 nan 8.360 nan 0.000 0.505 107 N N 0.843 119.547 118.700 0.008 0.000 2.459 107 N HA 0.189 4.930 4.740 0.001 0.000 0.288 107 N C -0.935 174.582 175.510 0.011 0.000 1.186 107 N CA -0.612 52.444 53.050 0.010 0.000 0.917 107 N CB 1.838 40.332 38.487 0.011 0.000 1.219 107 N HN -0.084 nan 8.380 nan 0.000 0.525 108 S N 0.839 116.546 115.700 0.011 0.000 2.505 108 S HA 0.403 4.874 4.470 0.001 0.000 0.276 108 S C 0.256 174.865 174.600 0.015 0.000 1.274 108 S CA -0.327 57.880 58.200 0.012 0.000 1.053 108 S CB -0.048 63.159 63.200 0.011 0.000 0.919 108 S HN 0.303 nan 8.310 nan 0.000 0.490 109 I N 3.362 123.942 120.570 0.016 0.000 2.468 109 I HA 0.230 4.401 4.170 0.001 0.000 0.285 109 I C -0.162 175.966 176.117 0.019 0.000 1.039 109 I CA -0.693 60.619 61.300 0.020 0.000 1.074 109 I CB 1.561 39.573 38.000 0.021 0.000 1.228 109 I HN 0.473 nan 8.210 nan 0.000 0.436 110 N N 4.446 123.158 118.700 0.020 0.000 2.406 110 N HA 0.052 4.792 4.740 0.001 0.000 0.265 110 N C 0.872 176.394 175.510 0.021 0.000 1.203 110 N CA 0.420 53.482 53.050 0.019 0.000 0.945 110 N CB 1.104 39.602 38.487 0.018 0.000 1.165 110 N HN 0.577 nan 8.380 nan 0.000 0.485 111 T N 2.760 117.325 114.554 0.019 0.000 2.788 111 T HA -0.171 4.180 4.350 0.001 0.000 0.268 111 T C 1.478 176.188 174.700 0.018 0.000 1.044 111 T CA 1.169 63.281 62.100 0.019 0.000 1.139 111 T CB 0.028 68.906 68.868 0.017 0.000 0.867 111 T HN 0.641 nan 8.240 nan 0.000 0.454 112 E N 0.821 121.031 120.200 0.016 0.000 2.106 112 E HA -0.153 4.197 4.350 0.001 0.000 0.192 112 E C 2.123 178.734 176.600 0.018 0.000 0.984 112 E CA 0.965 57.374 56.400 0.014 0.000 0.806 112 E CB 0.042 29.749 29.700 0.013 0.000 0.750 112 E HN 0.566 nan 8.360 nan 0.000 0.458 113 E N -0.226 119.987 120.200 0.021 0.000 2.106 113 E HA -0.156 4.194 4.350 0.001 0.000 0.192 113 E C 2.160 178.780 176.600 0.034 0.000 0.984 113 E CA 1.141 57.557 56.400 0.026 0.000 0.806 113 E CB 0.170 29.885 29.700 0.025 0.000 0.750 113 E HN 0.141 nan 8.360 nan 0.000 0.458 114 V N 1.589 121.524 119.914 0.036 0.000 2.307 114 V HA -0.242 3.879 4.120 0.001 0.000 0.245 114 V C 2.212 178.334 176.094 0.047 0.000 1.045 114 V CA 1.209 63.538 62.300 0.049 0.000 1.024 114 V CB -0.286 31.566 31.823 0.048 0.000 0.651 114 V HN 0.294 nan 8.190 nan 0.000 0.449 115 I N 0.657 121.242 120.570 0.025 0.000 2.315 115 I HA -0.148 4.023 4.170 0.001 0.000 0.248 115 I C 2.020 178.135 176.117 -0.003 0.000 1.117 115 I CA 1.419 62.720 61.300 0.001 0.000 1.404 115 I CB -1.368 36.627 38.000 -0.008 0.000 1.071 115 I HN 0.393 nan 8.210 nan 0.000 0.419 116 N N 1.089 119.796 118.700 0.013 0.000 2.550 116 N HA 0.006 4.747 4.740 0.001 0.000 0.186 116 N C 1.676 177.205 175.510 0.031 0.000 1.110 116 N CA 0.820 53.880 53.050 0.017 0.000 0.912 116 N CB 0.181 38.679 38.487 0.019 0.000 0.968 116 N HN 0.311 nan 8.380 nan 0.000 0.448 117 A N 0.392 123.240 122.820 0.047 0.000 2.123 117 A HA 0.144 4.465 4.320 0.001 0.000 0.214 117 A C 1.045 178.690 177.584 0.102 0.000 1.152 117 A CA -0.104 51.976 52.037 0.072 0.000 0.728 117 A CB -0.056 18.996 19.000 0.086 0.000 0.814 117 A HN 0.134 nan 8.150 nan 0.000 0.464 118 I N 1.210 121.821 120.570 0.068 0.000 2.648 118 I HA 0.175 4.346 4.170 0.001 0.000 0.284 118 I C 0.901 177.031 176.117 0.023 0.000 1.153 118 I CA -0.372 60.945 61.300 0.030 0.000 1.426 118 I CB 1.005 38.845 38.000 -0.267 0.000 1.381 118 I HN 0.251 nan 8.210 nan 0.000 0.571 119 A N 9.772 132.650 122.820 0.096 0.000 2.491 119 A HA 0.242 4.563 4.320 0.001 0.000 0.261 119 A C -1.076 176.539 177.584 0.052 0.000 1.101 119 A CA -1.165 50.930 52.037 0.097 0.000 0.772 119 A CB -0.252 18.841 19.000 0.155 0.000 1.043 119 A HN 0.637 nan 8.150 nan 0.000 0.501 120 P HA -0.208 nan 4.420 nan 0.000 0.218 120 P C 0.510 177.951 177.300 0.234 0.000 1.146 120 P CA 1.460 64.628 63.100 0.113 0.000 0.820 120 P CB 0.271 32.029 31.700 0.096 0.000 0.778 121 E N 0.023 120.354 120.200 0.217 0.000 2.347 121 E HA -0.067 4.284 4.350 0.001 0.000 0.196 121 E C 1.572 178.366 176.600 0.323 0.000 1.008 121 E CA 0.939 57.533 56.400 0.322 0.000 0.852 121 E CB -0.341 29.497 29.700 0.230 0.000 0.783 121 E HN 0.408 nan 8.360 nan 0.000 0.505 122 K N 0.223 120.685 120.400 0.103 0.000 2.374 122 K HA 0.059 4.379 4.320 0.001 0.000 0.202 122 K C 0.001 176.357 176.600 -0.407 0.000 1.040 122 K CA -0.020 56.224 56.287 -0.071 0.000 1.085 122 K CB 0.595 33.163 32.500 0.113 0.000 0.873 122 K HN -0.058 nan 8.250 nan 0.000 0.539 123 D N 2.188 122.352 120.400 -0.393 0.000 2.671 123 D HA -0.035 4.606 4.640 0.001 0.000 0.228 123 D C 1.228 177.089 176.300 -0.731 0.000 1.102 123 D CA -0.181 53.548 54.000 -0.452 0.000 1.044 123 D CB 0.332 41.031 40.800 -0.168 0.000 1.113 123 D HN 0.002 nan 8.370 nan 0.000 0.480 124 V N -0.622 118.791 119.914 -0.835 0.000 3.026 124 V HA -0.105 4.015 4.120 0.001 0.000 0.265 124 V C 1.341 177.223 176.094 -0.353 0.000 1.121 124 V CA 1.301 63.117 62.300 -0.806 0.000 1.142 124 V CB -0.231 31.305 31.823 -0.478 0.000 0.730 124 V HN 0.128 nan 8.190 nan 0.000 0.503 125 D N 0.937 121.180 120.400 -0.262 0.000 2.354 125 D HA 0.221 4.862 4.640 0.001 0.000 0.209 125 D C 1.829 178.094 176.300 -0.059 0.000 1.015 125 D CA 1.011 54.934 54.000 -0.128 0.000 0.867 125 D CB 0.103 40.831 40.800 -0.120 0.000 0.933 125 D HN 0.696 nan 8.370 nan 0.000 0.520 126 G N 0.998 109.772 108.800 -0.044 0.000 2.283 126 G HA2 -0.292 3.669 3.960 0.001 0.000 0.280 126 G HA3 -0.292 3.669 3.960 0.001 0.000 0.280 126 G C 0.863 175.778 174.900 0.025 0.000 1.029 126 G CA 0.499 45.635 45.100 0.059 0.000 0.840 126 G HN 0.426 nan 8.290 nan 0.000 0.505 127 L N 0.533 121.745 121.223 -0.018 0.000 2.585 127 L HA 0.156 4.497 4.340 0.001 0.000 0.226 127 L C 1.964 178.829 176.870 -0.008 0.000 1.113 127 L CA 0.691 55.523 54.840 -0.013 0.000 0.876 127 L CB -0.282 41.759 42.059 -0.029 0.000 1.072 127 L HN 0.504 nan 8.230 nan 0.000 0.468 128 T N -3.804 110.744 114.554 -0.009 0.000 2.898 128 T HA 0.071 4.422 4.350 0.001 0.000 0.301 128 T C 1.302 176.012 174.700 0.016 0.000 1.049 128 T CA -0.373 61.727 62.100 0.000 0.000 1.095 128 T CB 1.571 70.439 68.868 0.001 0.000 0.976 128 T HN -0.032 nan 8.240 nan 0.000 0.539 129 S N 0.987 116.697 115.700 0.016 0.000 2.419 129 S HA -0.037 4.434 4.470 0.001 0.000 0.233 129 S C 1.857 176.471 174.600 0.022 0.000 1.016 129 S CA 0.631 58.843 58.200 0.020 0.000 0.974 129 S CB -0.601 62.610 63.200 0.018 0.000 0.786 129 S HN 0.671 nan 8.310 nan 0.000 0.492 130 I N 1.799 122.383 120.570 0.023 0.000 2.193 130 I HA -0.157 4.014 4.170 0.001 0.000 0.240 130 I C 2.081 178.212 176.117 0.023 0.000 1.084 130 I CA 0.912 62.225 61.300 0.022 0.000 1.365 130 I CB -0.471 37.545 38.000 0.027 0.000 1.064 130 I HN 0.241 nan 8.210 nan 0.000 0.410 131 N N 1.324 120.048 118.700 0.040 0.000 2.188 131 N HA -0.095 4.646 4.740 0.001 0.000 0.184 131 N C 1.911 177.444 175.510 0.039 0.000 1.018 131 N CA 1.540 54.620 53.050 0.049 0.000 0.858 131 N CB -0.312 38.236 38.487 0.100 0.000 0.989 131 N HN 0.325 nan 8.380 nan 0.000 0.426 132 A N 0.661 123.505 122.820 0.040 0.000 1.933 132 A HA 0.001 4.322 4.320 0.001 0.000 0.218 132 A C 2.355 179.965 177.584 0.043 0.000 1.175 132 A CA 1.859 53.923 52.037 0.045 0.000 0.628 132 A CB -1.084 17.941 19.000 0.041 0.000 0.814 132 A HN 0.355 nan 8.150 nan 0.000 0.444 133 G N -0.745 108.072 108.800 0.028 0.000 2.422 133 G HA2 -0.166 3.795 3.960 0.001 0.000 0.218 133 G HA3 -0.166 3.795 3.960 0.001 0.000 0.218 133 G C 1.771 176.670 174.900 -0.002 0.000 1.140 133 G CA 0.787 45.899 45.100 0.021 0.000 0.775 133 G HN 0.567 nan 8.290 nan 0.000 0.545 134 R N -0.711 119.777 120.500 -0.019 0.000 2.073 134 R HA 0.088 4.429 4.340 0.001 0.000 0.229 134 R C 2.417 178.662 176.300 -0.092 0.000 1.120 134 R CA 0.952 57.013 56.100 -0.065 0.000 0.967 134 R CB -0.489 29.773 30.300 -0.063 0.000 0.862 134 R HN 0.355 nan 8.270 nan 0.000 0.436 135 L N 0.840 122.045 121.223 -0.030 0.000 2.056 135 L HA -0.017 4.324 4.340 0.001 0.000 0.207 135 L C 2.166 179.084 176.870 0.081 0.000 1.078 135 L CA 1.861 56.705 54.840 0.006 0.000 0.749 135 L CB -0.594 41.505 42.059 0.066 0.000 0.901 135 L HN 0.119 nan 8.230 nan 0.000 0.433 136 A N -0.819 122.070 122.820 0.115 0.000 2.019 136 A HA -0.116 4.205 4.320 0.001 0.000 0.219 136 A C 1.986 179.730 177.584 0.268 0.000 1.164 136 A CA 1.247 53.418 52.037 0.223 0.000 0.644 136 A CB -0.400 18.690 19.000 0.150 0.000 0.805 136 A HN 0.446 nan 8.150 nan 0.000 0.449 137 R N -1.771 118.742 120.500 0.022 0.000 2.397 137 R HA 0.238 4.579 4.340 0.001 0.000 0.241 137 R C 1.152 177.053 176.300 -0.665 0.000 0.914 137 R CA 0.613 56.656 56.100 -0.094 0.000 1.071 137 R CB -0.262 29.993 30.300 -0.074 0.000 1.116 137 R HN 0.811 nan 8.270 nan 0.000 0.524 138 G N 1.127 109.241 108.800 -1.142 0.000 2.176 138 G HA2 -0.194 3.766 3.960 0.001 0.000 0.232 138 G HA3 -0.194 3.766 3.960 0.001 0.000 0.232 138 G C -0.412 174.019 174.900 -0.781 0.000 0.986 138 G CA -0.084 43.936 45.100 -1.801 0.000 0.643 138 G HN 0.236 nan 8.290 nan 0.000 0.522 139 D N 1.138 121.260 120.400 -0.463 0.000 2.558 139 D HA 0.366 5.006 4.640 0.001 0.000 0.221 139 D C 1.356 177.534 176.300 -0.204 0.000 1.143 139 D CA -0.343 53.492 54.000 -0.274 0.000 1.010 139 D CB 0.783 41.468 40.800 -0.193 0.000 1.068 139 D HN 0.097 nan 8.370 nan 0.000 0.511 140 L N 1.280 122.388 121.223 -0.193 0.000 2.599 140 L HA 0.028 4.369 4.340 0.001 0.000 0.230 140 L C 1.934 178.738 176.870 -0.111 0.000 1.141 140 L CA 0.480 55.245 54.840 -0.125 0.000 0.877 140 L CB -0.453 41.555 42.059 -0.084 0.000 1.009 140 L HN 0.178 nan 8.230 nan 0.000 0.447 141 N N 0.105 118.735 118.700 -0.116 0.000 2.300 141 N HA -0.077 4.663 4.740 0.001 0.000 0.179 141 N C 0.497 175.931 175.510 -0.126 0.000 1.016 141 N CA 1.223 54.210 53.050 -0.106 0.000 0.876 141 N CB 0.274 38.706 38.487 -0.092 0.000 0.979 141 N HN 0.474 nan 8.380 nan 0.000 0.432 142 D N -0.163 120.158 120.400 -0.133 0.000 2.402 142 D HA 0.082 4.723 4.640 0.001 0.000 0.216 142 D C 0.748 176.935 176.300 -0.188 0.000 1.128 142 D CA -0.164 53.748 54.000 -0.147 0.000 0.833 142 D CB -0.239 40.499 40.800 -0.104 0.000 0.971 142 D HN 0.205 nan 8.370 nan 0.000 0.503 143 C N -1.228 117.949 119.300 -0.206 0.000 2.971 143 C HA 0.772 5.233 4.460 0.001 0.000 0.310 143 C C -0.638 174.192 174.990 -0.266 0.000 1.285 143 C CA -1.239 57.658 59.018 -0.202 0.000 1.593 143 C CB 0.573 28.270 27.740 -0.072 0.000 2.076 143 C HN -0.010 nan 8.230 nan 0.000 0.472 144 F N 1.457 121.400 119.950 -0.011 0.000 2.410 144 F HA 0.643 5.170 4.527 0.001 0.000 0.349 144 F C 0.524 176.320 175.800 -0.007 0.000 1.117 144 F CA -0.388 57.606 58.000 -0.009 0.000 1.104 144 F CB 1.037 40.027 39.000 -0.016 0.000 1.122 144 F HN 0.402 nan 8.300 nan 0.000 0.483 145 I N 5.067 125.745 120.570 0.180 0.000 2.428 145 I HA 0.306 4.477 4.170 0.001 0.000 0.296 145 I C -2.213 173.961 176.117 0.095 0.000 0.985 145 I CA -2.270 59.095 61.300 0.108 0.000 1.260 145 I CB 1.342 39.387 38.000 0.074 0.000 1.389 145 I HN 0.313 nan 8.210 nan 0.000 0.484 146 P HA -0.079 nan 4.420 nan 0.000 0.264 146 P C 0.742 178.058 177.300 0.026 0.000 1.183 146 P CA -0.180 62.941 63.100 0.034 0.000 0.763 146 P CB 0.341 32.058 31.700 0.028 0.000 0.807 147 C N 0.802 120.106 119.300 0.006 0.000 2.411 147 C HA -0.143 4.318 4.460 0.001 0.000 0.279 147 C C 2.129 177.116 174.990 -0.006 0.000 1.288 147 C CA 1.667 60.684 59.018 -0.001 0.000 1.764 147 C CB -1.991 25.737 27.740 -0.020 0.000 1.974 147 C HN 0.488 nan 8.230 nan 0.000 0.498 148 T N 2.271 116.817 114.554 -0.013 0.000 2.732 148 T HA 0.000 4.351 4.350 0.001 0.000 0.261 148 T C -0.190 174.510 174.700 0.001 0.000 1.040 148 T CA 2.126 64.216 62.100 -0.016 0.000 1.145 148 T CB -1.250 67.602 68.868 -0.026 0.000 0.866 148 T HN 0.399 nan 8.240 nan 0.000 0.427 149 P HA -0.013 nan 4.420 nan 0.000 0.217 149 P C 1.413 178.726 177.300 0.021 0.000 1.150 149 P CA 1.099 64.213 63.100 0.023 0.000 0.832 149 P CB 0.016 31.738 31.700 0.037 0.000 0.787 150 K N -0.825 119.589 120.400 0.023 0.000 2.026 150 K HA -0.078 4.243 4.320 0.001 0.000 0.208 150 K C 2.298 178.907 176.600 0.014 0.000 1.048 150 K CA 1.672 57.973 56.287 0.024 0.000 0.929 150 K CB -1.013 31.506 32.500 0.031 0.000 0.713 150 K HN 0.147 nan 8.250 nan 0.000 0.439 151 G N 0.638 109.443 108.800 0.008 0.000 2.408 151 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 151 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 151 G C 1.603 176.504 174.900 0.003 0.000 1.150 151 G CA 0.867 45.969 45.100 0.003 0.000 0.776 151 G HN 0.316 nan 8.290 nan 0.000 0.542 152 C N -0.278 119.025 119.300 0.004 0.000 2.453 152 C HA 0.053 4.513 4.460 0.001 0.000 0.277 152 C C 2.703 177.694 174.990 0.001 0.000 1.262 152 C CA 0.658 59.679 59.018 0.005 0.000 1.718 152 C CB -0.933 26.812 27.740 0.010 0.000 2.031 152 C HN 0.448 nan 8.230 nan 0.000 0.480 153 L N 1.474 122.698 121.223 0.002 0.000 2.046 153 L HA -0.132 4.209 4.340 0.001 0.000 0.208 153 L C 2.488 179.351 176.870 -0.011 0.000 1.077 153 L CA 2.209 57.046 54.840 -0.004 0.000 0.747 153 L CB -0.752 41.310 42.059 0.005 0.000 0.896 153 L HN 0.281 nan 8.230 nan 0.000 0.432 154 E N -0.433 119.763 120.200 -0.005 0.000 2.077 154 E HA -0.221 4.130 4.350 0.001 0.000 0.193 154 E C 2.135 178.725 176.600 -0.017 0.000 0.989 154 E CA 1.671 58.065 56.400 -0.009 0.000 0.800 154 E CB -0.397 29.303 29.700 -0.000 0.000 0.746 154 E HN 0.568 nan 8.360 nan 0.000 0.452 155 L N -0.082 121.133 121.223 -0.012 0.000 2.093 155 L HA -0.121 4.220 4.340 0.001 0.000 0.208 155 L C 2.389 179.234 176.870 -0.042 0.000 1.085 155 L CA 0.890 55.722 54.840 -0.014 0.000 0.755 155 L CB -0.316 41.746 42.059 0.005 0.000 0.904 155 L HN 0.222 nan 8.230 nan 0.000 0.435 156 I N -0.327 120.216 120.570 -0.046 0.000 2.315 156 I HA -0.278 3.893 4.170 0.001 0.000 0.248 156 I C 2.343 178.389 176.117 -0.118 0.000 1.117 156 I CA 1.319 62.572 61.300 -0.078 0.000 1.404 156 I CB -0.239 37.731 38.000 -0.051 0.000 1.071 156 I HN 0.190 nan 8.210 nan 0.000 0.419 157 K N 0.389 120.739 120.400 -0.083 0.000 2.283 157 K HA -0.115 4.206 4.320 0.001 0.000 0.202 157 K C 1.765 178.302 176.600 -0.104 0.000 1.048 157 K CA 0.699 56.935 56.287 -0.084 0.000 0.948 157 K CB -0.016 32.455 32.500 -0.048 0.000 0.742 157 K HN 0.213 nan 8.250 nan 0.000 0.458 158 E N 0.312 120.451 120.200 -0.103 0.000 2.409 158 E HA -0.103 4.248 4.350 0.001 0.000 0.198 158 E C 1.844 178.333 176.600 -0.185 0.000 1.024 158 E CA 1.227 57.571 56.400 -0.093 0.000 0.861 158 E CB 0.005 29.679 29.700 -0.043 0.000 0.788 158 E HN 0.450 nan 8.360 nan 0.000 0.521 159 T N -3.462 110.873 114.554 -0.365 0.000 3.043 159 T HA 0.115 4.466 4.350 0.001 0.000 0.263 159 T C 1.660 176.084 174.700 -0.459 0.000 1.094 159 T CA 1.018 62.627 62.100 -0.818 0.000 1.127 159 T CB 0.179 68.306 68.868 -1.235 0.000 0.905 159 T HN 0.200 nan 8.240 nan 0.000 0.490 160 G N 0.665 109.318 108.800 -0.244 0.000 2.179 160 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 160 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 160 G C 0.103 174.938 174.900 -0.110 0.000 0.977 160 G CA 0.069 45.092 45.100 -0.129 0.000 0.641 160 G HN 0.775 nan 8.290 nan 0.000 0.533 161 V N 2.361 122.180 119.914 -0.158 0.000 2.432 161 V HA 0.421 4.542 4.120 0.001 0.000 0.271 161 V C -1.223 174.827 176.094 -0.073 0.000 1.046 161 V CA -1.340 60.902 62.300 -0.096 0.000 0.945 161 V CB 1.074 32.836 31.823 -0.100 0.000 0.992 161 V HN 0.175 nan 8.190 nan 0.000 0.471 162 P HA 0.230 nan 4.420 nan 0.000 0.268 162 P C 0.822 178.102 177.300 -0.033 0.000 1.204 162 P CA 0.003 63.083 63.100 -0.034 0.000 0.768 162 P CB 0.703 32.390 31.700 -0.021 0.000 0.842 163 I N 1.235 121.785 120.570 -0.034 0.000 2.406 163 I HA -0.064 4.107 4.170 0.001 0.000 0.249 163 I C 1.145 177.240 176.117 -0.036 0.000 1.122 163 I CA 0.318 61.596 61.300 -0.036 0.000 1.431 163 I CB -0.402 37.574 38.000 -0.040 0.000 1.087 163 I HN 0.349 nan 8.210 nan 0.000 0.424 164 A N 1.090 123.892 122.820 -0.030 0.000 2.566 164 A HA 0.315 4.636 4.320 0.001 0.000 0.245 164 A C 1.427 178.995 177.584 -0.027 0.000 1.056 164 A CA 0.876 52.894 52.037 -0.031 0.000 0.757 164 A CB -0.578 18.410 19.000 -0.020 0.000 0.979 164 A HN 0.741 nan 8.150 nan 0.000 0.508 165 G N 2.200 110.979 108.800 -0.035 0.000 2.253 165 G HA2 -0.228 3.732 3.960 0.001 0.000 0.251 165 G HA3 -0.228 3.732 3.960 0.001 0.000 0.251 165 G C 0.550 175.443 174.900 -0.011 0.000 0.998 165 G CA 0.292 45.378 45.100 -0.023 0.000 0.621 165 G HN 0.852 nan 8.290 nan 0.000 0.524 166 R N 0.587 121.080 120.500 -0.013 0.000 2.641 166 R HA 0.349 4.690 4.340 0.001 0.000 0.269 166 R C -0.046 176.265 176.300 0.019 0.000 1.074 166 R CA -0.344 55.764 56.100 0.014 0.000 1.133 166 R CB 0.312 30.616 30.300 0.007 0.000 1.029 166 R HN 0.559 nan 8.270 nan 0.000 0.488 167 H N 0.202 119.260 119.070 -0.021 0.000 2.705 167 H HA 0.404 4.961 4.556 0.001 0.000 0.291 167 H C -0.742 174.577 175.328 -0.015 0.000 1.085 167 H CA -0.231 55.805 56.048 -0.021 0.000 1.357 167 H CB 0.737 30.491 29.762 -0.014 0.000 1.419 167 H HN 0.681 nan 8.280 nan 0.000 0.462 168 A N 4.512 127.299 122.820 -0.055 0.000 2.312 168 A HA 0.595 4.916 4.320 0.001 0.000 0.328 168 A C -0.979 176.640 177.584 0.059 0.000 1.158 168 A CA -0.682 51.365 52.037 0.016 0.000 0.821 168 A CB 1.137 20.107 19.000 -0.050 0.000 1.170 168 A HN 0.541 nan 8.150 nan 0.000 0.490 169 V N 2.381 122.356 119.914 0.101 0.000 2.483 169 V HA 0.401 4.522 4.120 0.001 0.000 0.297 169 V C -0.658 175.482 176.094 0.078 0.000 1.027 169 V CA -0.485 61.880 62.300 0.107 0.000 0.855 169 V CB 1.624 33.527 31.823 0.133 0.000 0.995 169 V HN 0.635 nan 8.190 nan 0.000 0.424 170 V N 5.692 125.650 119.914 0.074 0.000 2.334 170 V HA 0.356 4.477 4.120 0.001 0.000 0.281 170 V C -0.076 176.058 176.094 0.066 0.000 1.016 170 V CA -0.586 61.757 62.300 0.072 0.000 0.832 170 V CB 1.865 33.741 31.823 0.088 0.000 0.999 170 V HN 0.631 nan 8.190 nan 0.000 0.439 171 V N 4.770 124.724 119.914 0.066 0.000 2.339 171 V HA 0.844 4.965 4.120 0.001 0.000 0.261 171 V C 0.727 176.858 176.094 0.063 0.000 1.058 171 V CA 0.412 62.751 62.300 0.065 0.000 0.897 171 V CB 0.179 32.052 31.823 0.084 0.000 1.052 171 V HN 1.215 nan 8.190 nan 0.000 0.480 172 G N 4.941 113.782 108.800 0.067 0.000 2.528 172 G HA2 0.092 4.052 3.960 0.001 0.000 0.681 172 G HA3 0.092 4.052 3.960 0.001 0.000 0.681 172 G C -0.379 174.564 174.900 0.071 0.000 1.340 172 G CA -0.369 44.774 45.100 0.071 0.000 0.855 172 G HN 0.928 nan 8.290 nan 0.000 0.649 173 R N -0.270 120.270 120.500 0.067 0.000 2.592 173 R HA 0.503 4.844 4.340 0.001 0.000 0.439 173 R C 0.921 177.238 176.300 0.028 0.000 0.995 173 R CA 0.332 56.460 56.100 0.047 0.000 1.141 173 R CB 0.094 30.422 30.300 0.047 0.000 1.495 173 R HN 1.127 nan 8.270 nan 0.000 0.579 174 S N 0.646 116.364 115.700 0.030 0.000 2.589 174 S HA 0.129 4.600 4.470 0.001 0.000 0.265 174 S C 0.831 175.444 174.600 0.022 0.000 1.342 174 S CA -0.571 57.642 58.200 0.021 0.000 1.005 174 S CB 1.359 64.570 63.200 0.019 0.000 0.909 174 S HN 0.357 nan 8.310 nan 0.000 0.555 175 K N 0.307 120.718 120.400 0.018 0.000 2.147 175 K HA -0.028 4.293 4.320 0.001 0.000 0.205 175 K C 1.639 178.251 176.600 0.020 0.000 1.049 175 K CA 1.083 57.383 56.287 0.020 0.000 0.936 175 K CB -0.362 32.147 32.500 0.014 0.000 0.722 175 K HN 0.560 nan 8.250 nan 0.000 0.446 176 I N 0.177 120.755 120.570 0.014 0.000 2.480 176 I HA -0.112 4.058 4.170 0.001 0.000 0.251 176 I C 1.939 178.062 176.117 0.011 0.000 1.124 176 I CA 1.139 62.444 61.300 0.007 0.000 1.444 176 I CB -0.473 37.525 38.000 -0.003 0.000 1.098 176 I HN -0.085 nan 8.210 nan 0.000 0.428 177 V N -0.101 119.823 119.914 0.017 0.000 3.668 177 V HA 0.339 4.459 4.120 0.001 0.000 0.199 177 V C 2.378 178.496 176.094 0.040 0.000 1.241 177 V CA 0.831 63.144 62.300 0.022 0.000 1.308 177 V CB -0.978 30.852 31.823 0.012 0.000 1.411 177 V HN 0.240 nan 8.190 nan 0.000 0.535 178 G N 0.583 109.408 108.800 0.042 0.000 2.529 178 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 178 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 178 G C 1.687 176.633 174.900 0.075 0.000 1.177 178 G CA 1.898 47.032 45.100 0.057 0.000 0.773 178 G HN 0.668 nan 8.290 nan 0.000 0.573 179 A N 1.600 124.457 122.820 0.061 0.000 1.858 179 A HA 0.028 4.348 4.320 0.001 0.000 0.216 179 A C 0.982 178.642 177.584 0.126 0.000 1.190 179 A CA 2.167 54.246 52.037 0.070 0.000 0.617 179 A CB -1.187 17.838 19.000 0.041 0.000 0.827 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 P HA -0.137 nan 4.420 nan 0.000 0.220 180 P C 1.518 178.882 177.300 0.107 0.000 1.148 180 P CA 1.464 64.629 63.100 0.109 0.000 0.803 180 P CB -0.161 31.585 31.700 0.077 0.000 0.782 181 M N -0.364 119.292 119.600 0.093 0.000 2.175 181 M HA -0.138 4.343 4.480 0.001 0.000 0.264 181 M C 2.400 178.742 176.300 0.070 0.000 1.063 181 M CA 1.534 56.876 55.300 0.070 0.000 1.119 181 M CB -1.337 31.299 32.600 0.059 0.000 1.377 181 M HN -0.050 nan 8.290 nan 0.000 0.415 182 H N -0.340 118.735 119.070 0.009 0.000 2.321 182 H HA -0.151 4.405 4.556 0.001 0.000 0.300 182 H C 1.163 176.466 175.328 -0.041 0.000 1.087 182 H CA 2.193 58.228 56.048 -0.021 0.000 1.319 182 H CB -0.343 29.412 29.762 -0.013 0.000 1.379 182 H HN 0.333 nan 8.280 nan 0.000 0.501 183 D N 1.189 121.597 120.400 0.015 0.000 2.104 183 D HA -0.148 4.492 4.640 0.001 0.000 0.194 183 D C 2.688 179.001 176.300 0.022 0.000 0.994 183 D CA 0.783 54.801 54.000 0.029 0.000 0.830 183 D CB -0.420 40.547 40.800 0.278 0.000 0.959 183 D HN 0.373 nan 8.370 nan 0.000 0.452 184 L N 0.211 121.465 121.223 0.051 0.000 2.083 184 L HA -0.150 4.191 4.340 0.001 0.000 0.209 184 L C 2.524 179.378 176.870 -0.027 0.000 1.083 184 L CA 0.695 55.569 54.840 0.057 0.000 0.752 184 L CB -0.227 41.859 42.059 0.045 0.000 0.899 184 L HN 0.067 nan 8.230 nan 0.000 0.433 185 L N -1.106 120.050 121.223 -0.113 0.000 2.072 185 L HA -0.228 4.113 4.340 0.001 0.000 0.205 185 L C 2.490 179.204 176.870 -0.260 0.000 1.079 185 L CA 0.614 55.362 54.840 -0.153 0.000 0.752 185 L CB -0.443 41.528 42.059 -0.147 0.000 0.906 185 L HN 0.228 nan 8.230 nan 0.000 0.436 186 L N -0.625 120.317 121.223 -0.470 0.000 2.012 186 L HA -0.183 4.158 4.340 0.001 0.000 0.210 186 L C 1.937 178.392 176.870 -0.691 0.000 1.073 186 L CA 1.929 56.349 54.840 -0.700 0.000 0.748 186 L CB -0.599 40.813 42.059 -1.078 0.000 0.891 186 L HN 0.196 nan 8.230 nan 0.000 0.431 187 W N -0.613 120.617 121.300 -0.116 0.000 3.077 187 W HA 0.042 4.703 4.660 0.001 0.000 0.245 187 W C 1.681 178.164 176.519 -0.060 0.000 1.316 187 W CA -0.006 57.295 57.345 -0.072 0.000 1.537 187 W CB -0.206 29.221 29.460 -0.056 0.000 1.131 187 W HN 0.177 nan 8.180 nan 0.000 0.695 188 N N 1.007 119.720 118.700 0.022 0.000 2.251 188 N HA -0.034 4.707 4.740 0.001 0.000 0.217 188 N C -0.170 175.318 175.510 -0.036 0.000 1.124 188 N CA 0.284 53.340 53.050 0.009 0.000 0.843 188 N CB -0.140 38.342 38.487 -0.008 0.000 1.024 188 N HN 0.064 nan 8.380 nan 0.000 0.501 189 N N -0.036 118.620 118.700 -0.074 0.000 2.776 189 N HA -0.162 4.579 4.740 0.001 0.000 0.250 189 N C -0.351 175.089 175.510 -0.116 0.000 1.112 189 N CA 0.740 53.733 53.050 -0.095 0.000 0.733 189 N CB -1.461 37.003 38.487 -0.038 0.000 1.097 189 N HN 0.330 nan 8.380 nan 0.000 0.558 190 A N -0.497 122.230 122.820 -0.154 0.000 2.264 190 A HA 0.681 5.002 4.320 0.001 0.000 0.304 190 A C 0.495 177.954 177.584 -0.207 0.000 1.100 190 A CA -0.084 51.864 52.037 -0.148 0.000 0.839 190 A CB 0.706 19.626 19.000 -0.134 0.000 1.121 190 A HN 0.106 nan 8.150 nan 0.000 0.496 191 T N 1.428 115.853 114.554 -0.215 0.000 2.728 191 T HA 0.482 4.833 4.350 0.001 0.000 0.296 191 T C -0.317 174.137 174.700 -0.410 0.000 0.940 191 T CA -0.112 61.815 62.100 -0.289 0.000 1.013 191 T CB 0.373 69.076 68.868 -0.274 0.000 0.912 191 T HN 0.426 nan 8.240 nan 0.000 0.484 192 V N 3.966 123.688 119.914 -0.320 0.000 2.459 192 V HA 0.507 4.628 4.120 0.001 0.000 0.295 192 V C 0.354 176.380 176.094 -0.113 0.000 1.029 192 V CA -0.840 61.323 62.300 -0.228 0.000 0.874 192 V CB 1.846 33.554 31.823 -0.191 0.000 0.985 192 V HN 0.872 nan 8.190 nan 0.000 0.438 193 T N 2.891 117.410 114.554 -0.059 0.000 2.779 193 T HA 0.457 4.808 4.350 0.001 0.000 0.280 193 T C -0.042 174.698 174.700 0.066 0.000 0.987 193 T CA -0.305 61.819 62.100 0.040 0.000 0.966 193 T CB 1.305 70.261 68.868 0.146 0.000 0.933 193 T HN 0.705 nan 8.240 nan 0.000 0.442 194 T N 2.977 117.559 114.554 0.047 0.000 2.770 194 T HA 0.440 4.791 4.350 0.001 0.000 0.283 194 T C -0.036 174.655 174.700 -0.014 0.000 0.988 194 T CA -0.449 61.671 62.100 0.035 0.000 0.957 194 T CB 0.203 69.067 68.868 -0.007 0.000 0.930 194 T HN 0.675 nan 8.240 nan 0.000 0.443 195 C N 3.561 122.839 119.300 -0.037 0.000 2.399 195 C HA 0.892 5.353 4.460 0.001 0.000 0.348 195 C C 0.306 175.226 174.990 -0.117 0.000 1.183 195 C CA -0.611 58.300 59.018 -0.179 0.000 2.023 195 C CB 0.250 27.933 27.740 -0.095 0.000 2.361 195 C HN 1.167 nan 8.230 nan 0.000 0.521 196 H N -1.816 117.263 119.070 0.015 0.000 3.161 196 H HA 0.435 4.992 4.556 0.002 0.000 0.285 196 H C 0.793 176.130 175.328 0.014 0.000 1.588 196 H CA 0.030 56.086 56.048 0.013 0.000 1.218 196 H CB -0.084 29.678 29.762 0.001 0.000 1.841 196 H HN 0.373 nan 8.280 nan 0.000 0.623 197 S N -0.877 114.967 115.700 0.241 0.000 2.474 197 S HA -0.061 4.410 4.470 0.001 0.000 0.235 197 S C 1.086 175.778 174.600 0.153 0.000 0.997 197 S CA 0.988 59.273 58.200 0.141 0.000 0.949 197 S CB -0.293 62.964 63.200 0.095 0.000 0.766 197 S HN 0.452 nan 8.310 nan 0.000 0.517 198 K N 1.569 122.178 120.400 0.350 0.000 2.387 198 K HA 0.306 4.627 4.320 0.001 0.000 0.198 198 K C -0.150 176.513 176.600 0.105 0.000 1.022 198 K CA 0.027 56.455 56.287 0.234 0.000 1.128 198 K CB 0.171 32.814 32.500 0.238 0.000 0.853 198 K HN 0.270 nan 8.250 nan 0.000 0.523 199 T N 1.475 115.984 114.554 -0.074 0.000 2.814 199 T HA 0.403 4.753 4.350 0.001 0.000 0.297 199 T C -0.059 174.564 174.700 -0.129 0.000 0.956 199 T CA -0.388 61.594 62.100 -0.197 0.000 1.123 199 T CB 0.990 69.674 68.868 -0.306 0.000 0.902 199 T HN 0.210 nan 8.240 nan 0.000 0.528 200 A N 3.444 126.184 122.820 -0.134 0.000 2.304 200 A HA 0.508 4.828 4.320 0.001 0.000 0.301 200 A C 0.395 177.855 177.584 -0.208 0.000 1.132 200 A CA -0.603 51.292 52.037 -0.237 0.000 0.819 200 A CB 0.030 18.877 19.000 -0.256 0.000 1.094 200 A HN 1.007 nan 8.150 nan 0.000 0.492 201 H N 0.130 119.124 119.070 -0.127 0.000 2.677 201 H HA -0.153 4.404 4.556 0.001 0.000 0.321 201 H C 0.750 175.929 175.328 -0.248 0.000 1.171 201 H CA 0.839 56.777 56.048 -0.184 0.000 1.139 201 H CB -1.318 28.356 29.762 -0.147 0.000 1.515 201 H HN 0.651 nan 8.280 nan 0.000 0.423 202 L N 1.683 122.775 121.223 -0.219 0.000 2.127 202 L HA -0.148 4.192 4.340 0.001 0.000 0.211 202 L C 2.322 178.910 176.870 -0.469 0.000 1.089 202 L CA 2.542 57.228 54.840 -0.257 0.000 0.757 202 L CB -0.232 41.724 42.059 -0.172 0.000 0.899 202 L HN 0.476 nan 8.230 nan 0.000 0.434 203 D N -1.138 118.728 120.400 -0.890 0.000 2.178 203 D HA -0.244 4.397 4.640 0.001 0.000 0.202 203 D C 1.682 177.669 176.300 -0.522 0.000 0.974 203 D CA 1.510 54.739 54.000 -1.285 0.000 0.841 203 D CB -0.392 39.382 40.800 -1.710 0.000 0.953 203 D HN 0.569 nan 8.370 nan 0.000 0.478 204 E N 0.020 120.026 120.200 -0.324 0.000 2.216 204 E HA -0.071 4.280 4.350 0.001 0.000 0.192 204 E C 1.965 178.487 176.600 -0.131 0.000 0.988 204 E CA 0.459 56.746 56.400 -0.188 0.000 0.834 204 E CB 0.204 29.808 29.700 -0.161 0.000 0.772 204 E HN 0.287 nan 8.360 nan 0.000 0.479 205 E N 0.497 120.628 120.200 -0.116 0.000 2.046 205 E HA -0.100 4.251 4.350 0.001 0.000 0.190 205 E C 2.313 178.899 176.600 -0.023 0.000 0.982 205 E CA 0.632 56.996 56.400 -0.059 0.000 0.800 205 E CB -0.206 29.466 29.700 -0.046 0.000 0.756 205 E HN 0.096 nan 8.360 nan 0.000 0.449 206 V N 2.766 122.680 119.914 0.000 0.000 2.490 206 V HA -0.214 3.907 4.120 0.001 0.000 0.250 206 V C 2.185 178.325 176.094 0.075 0.000 1.061 206 V CA 1.466 63.823 62.300 0.095 0.000 1.064 206 V CB -0.622 31.358 31.823 0.260 0.000 0.670 206 V HN 0.325 nan 8.190 nan 0.000 0.461 207 N N 0.218 118.931 118.700 0.021 0.000 2.512 207 N HA -0.121 4.620 4.740 0.001 0.000 0.183 207 N C 1.598 177.082 175.510 -0.042 0.000 1.073 207 N CA 0.751 53.806 53.050 0.008 0.000 0.911 207 N CB 0.099 38.573 38.487 -0.023 0.000 0.964 207 N HN 0.535 nan 8.380 nan 0.000 0.447 208 K N -0.211 120.132 120.400 -0.094 0.000 2.400 208 K HA 0.089 4.409 4.320 0.001 0.000 0.194 208 K C 0.837 177.335 176.600 -0.169 0.000 1.033 208 K CA -0.046 56.104 56.287 -0.228 0.000 1.021 208 K CB 0.412 32.639 32.500 -0.454 0.000 0.808 208 K HN 0.013 nan 8.250 nan 0.000 0.505 209 G N 1.358 110.157 108.800 -0.003 0.000 2.351 209 G HA2 -0.002 3.959 3.960 0.001 0.000 0.287 209 G HA3 -0.002 3.959 3.960 0.001 0.000 0.287 209 G C -0.125 174.819 174.900 0.073 0.000 1.159 209 G CA -0.453 44.704 45.100 0.094 0.000 0.929 209 G HN 0.034 nan 8.290 nan 0.000 0.435 210 D N 1.783 122.235 120.400 0.086 0.000 2.234 210 D HA -0.019 4.622 4.640 0.001 0.000 0.205 210 D C 0.832 177.171 176.300 0.064 0.000 0.962 210 D CA 1.048 55.088 54.000 0.066 0.000 0.855 210 D CB 0.680 41.517 40.800 0.062 0.000 0.951 210 D HN 0.341 nan 8.370 nan 0.000 0.500 211 I N 1.131 121.740 120.570 0.066 0.000 2.436 211 I HA 0.252 4.423 4.170 0.001 0.000 0.289 211 I C -1.079 175.075 176.117 0.063 0.000 1.010 211 I CA -0.877 60.453 61.300 0.050 0.000 1.098 211 I CB 2.650 40.664 38.000 0.023 0.000 1.266 211 I HN -0.233 nan 8.210 nan 0.000 0.434 212 L N 8.186 129.446 121.223 0.062 0.000 2.406 212 L HA 0.625 4.965 4.340 0.001 0.000 0.272 212 L C -1.299 175.606 176.870 0.059 0.000 0.980 212 L CA -0.389 54.492 54.840 0.069 0.000 0.831 212 L CB 1.768 43.874 42.059 0.078 0.000 1.253 212 L HN 0.295 nan 8.230 nan 0.000 0.406 213 V N 5.787 125.734 119.914 0.056 0.000 2.409 213 V HA 0.573 4.694 4.120 0.001 0.000 0.291 213 V C -0.499 175.626 176.094 0.052 0.000 1.020 213 V CA -0.656 61.672 62.300 0.047 0.000 0.848 213 V CB 1.808 33.655 31.823 0.039 0.000 0.990 213 V HN 0.500 nan 8.190 nan 0.000 0.430 214 V N 3.708 123.649 119.914 0.046 0.000 2.417 214 V HA 0.843 4.964 4.120 0.001 0.000 0.291 214 V C 0.298 176.411 176.094 0.030 0.000 1.024 214 V CA -0.355 61.972 62.300 0.045 0.000 0.861 214 V CB 1.586 33.435 31.823 0.043 0.000 0.985 214 V HN 0.988 nan 8.190 nan 0.000 0.436 215 A N 2.740 125.580 122.820 0.032 0.000 3.156 215 A HA 0.579 4.900 4.320 0.001 0.000 0.311 215 A C 0.533 178.132 177.584 0.026 0.000 1.129 215 A CA 0.319 52.369 52.037 0.021 0.000 0.809 215 A CB 0.784 19.796 19.000 0.020 0.000 1.257 215 A HN 0.884 nan 8.150 nan 0.000 0.491 216 T N -3.259 111.309 114.554 0.023 0.000 3.019 216 T HA 0.453 4.804 4.350 0.001 0.000 0.247 216 T C 1.473 176.184 174.700 0.018 0.000 0.992 216 T CA 0.912 63.031 62.100 0.030 0.000 1.036 216 T CB 0.143 69.035 68.868 0.041 0.000 1.063 216 T HN 2.093 nan 8.240 nan 0.000 0.476 217 G N 1.729 110.531 108.800 0.002 0.000 2.132 217 G HA2 -0.161 3.800 3.960 0.001 0.000 0.234 217 G HA3 -0.161 3.800 3.960 0.001 0.000 0.234 217 G C -0.291 174.606 174.900 -0.005 0.000 0.989 217 G CA -0.194 44.901 45.100 -0.009 0.000 0.676 217 G HN 0.635 nan 8.290 nan 0.000 0.522 218 Q N 0.668 120.468 119.800 -0.000 0.000 2.368 218 Q HA 0.362 4.703 4.340 0.001 0.000 0.263 218 Q C -2.458 173.535 176.000 -0.013 0.000 1.009 218 Q CA -2.157 53.648 55.803 0.003 0.000 0.818 218 Q CB 2.222 30.972 28.738 0.020 0.000 1.239 218 Q HN 0.343 nan 8.270 nan 0.000 0.464 219 P HA -0.132 nan 4.420 nan 0.000 0.256 219 P C -0.443 176.835 177.300 -0.036 0.000 1.173 219 P CA 0.585 63.668 63.100 -0.029 0.000 0.768 219 P CB 0.274 31.963 31.700 -0.019 0.000 0.758 220 E N 1.197 121.368 120.200 -0.047 0.000 2.450 220 E HA -0.280 4.070 4.350 0.001 0.000 0.244 220 E C 1.093 177.623 176.600 -0.117 0.000 1.226 220 E CA 0.277 56.634 56.400 -0.072 0.000 0.720 220 E CB -1.119 28.546 29.700 -0.058 0.000 1.254 220 E HN 0.574 nan 8.360 nan 0.000 0.399 221 M N -0.054 119.487 119.600 -0.098 0.000 2.175 221 M HA -0.082 4.399 4.480 0.001 0.000 0.264 221 M C 0.605 176.714 176.300 -0.318 0.000 1.063 221 M CA 1.378 56.610 55.300 -0.113 0.000 1.119 221 M CB 0.351 32.946 32.600 -0.010 0.000 1.377 221 M HN 0.014 nan 8.290 nan 0.000 0.415 222 V N 4.563 124.280 119.914 -0.328 0.000 2.397 222 V HA 0.075 4.195 4.120 0.001 0.000 0.262 222 V C 0.204 175.815 176.094 -0.805 0.000 1.047 222 V CA -0.238 61.703 62.300 -0.600 0.000 1.003 222 V CB 0.100 31.823 31.823 -0.166 0.000 1.037 222 V HN 0.233 nan 8.190 nan 0.000 0.480 223 K N 3.818 123.276 120.400 -1.570 0.000 2.202 223 K HA 0.243 4.564 4.320 0.001 0.000 0.264 223 K C 1.474 177.692 176.600 -0.637 0.000 1.010 223 K CA 0.293 55.961 56.287 -1.031 0.000 0.940 223 K CB 1.008 32.878 32.500 -1.049 0.000 0.983 223 K HN 0.684 nan 8.250 nan 0.000 0.475 224 G N 1.747 110.356 108.800 -0.319 0.000 2.470 224 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 224 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 224 G C 1.138 175.999 174.900 -0.066 0.000 1.121 224 G CA 0.526 45.531 45.100 -0.159 0.000 0.766 224 G HN 0.674 nan 8.290 nan 0.000 0.553 225 E N -0.267 119.908 120.200 -0.040 0.000 2.153 225 E HA -0.118 4.233 4.350 0.001 0.000 0.194 225 E C 2.087 178.853 176.600 0.277 0.000 0.988 225 E CA 1.024 57.497 56.400 0.122 0.000 0.811 225 E CB -0.097 29.721 29.700 0.196 0.000 0.746 225 E HN 0.629 nan 8.360 nan 0.000 0.466 226 W N 0.791 122.085 121.300 -0.010 0.000 2.519 226 W HA 0.038 4.699 4.660 0.001 0.000 0.266 226 W C 0.490 177.002 176.519 -0.012 0.000 1.253 226 W CA -0.255 57.085 57.345 -0.009 0.000 1.274 226 W CB -0.572 28.887 29.460 -0.003 0.000 1.114 226 W HN -0.062 nan 8.180 nan 0.000 0.596 227 I N 2.031 122.714 120.570 0.189 0.000 2.683 227 I HA -0.070 4.101 4.170 0.001 0.000 0.286 227 I C 0.821 176.980 176.117 0.070 0.000 1.175 227 I CA -0.868 60.492 61.300 0.100 0.000 1.429 227 I CB -0.447 37.574 38.000 0.035 0.000 1.371 227 I HN -0.139 nan 8.210 nan 0.000 0.569 228 K N 8.108 128.542 120.400 0.056 0.000 2.339 228 K HA 0.245 4.566 4.320 0.001 0.000 0.286 228 K C -2.362 174.252 176.600 0.024 0.000 1.050 228 K CA -1.361 54.945 56.287 0.032 0.000 0.956 228 K CB 0.548 33.062 32.500 0.023 0.000 0.990 228 K HN 0.237 nan 8.250 nan 0.000 0.475 229 P HA -0.047 nan 4.420 nan 0.000 0.260 229 P C 0.098 177.404 177.300 0.011 0.000 1.185 229 P CA 1.026 64.129 63.100 0.005 0.000 0.763 229 P CB 0.564 32.264 31.700 -0.000 0.000 0.776 230 G N 2.070 110.875 108.800 0.009 0.000 2.141 230 G HA2 -0.131 3.830 3.960 0.001 0.000 0.242 230 G HA3 -0.131 3.830 3.960 0.001 0.000 0.242 230 G C 0.435 175.376 174.900 0.068 0.000 0.982 230 G CA -0.105 45.012 45.100 0.028 0.000 0.662 230 G HN 0.823 nan 8.290 nan 0.000 0.527 231 A N -0.436 122.420 122.820 0.059 0.000 2.313 231 A HA 0.741 5.062 4.320 0.001 0.000 0.261 231 A C 0.462 178.117 177.584 0.118 0.000 1.090 231 A CA -0.051 52.033 52.037 0.079 0.000 0.807 231 A CB 0.433 19.470 19.000 0.061 0.000 1.055 231 A HN 0.788 nan 8.150 nan 0.000 0.492 232 I N 1.484 122.126 120.570 0.119 0.000 2.312 232 I HA 0.264 4.435 4.170 0.001 0.000 0.290 232 I C -0.792 175.383 176.117 0.096 0.000 1.008 232 I CA -0.345 61.039 61.300 0.139 0.000 1.226 232 I CB 1.425 39.470 38.000 0.076 0.000 1.371 232 I HN 0.228 nan 8.210 nan 0.000 0.468 233 V N 7.534 127.509 119.914 0.101 0.000 2.347 233 V HA 0.393 4.514 4.120 0.001 0.000 0.280 233 V C 0.084 176.227 176.094 0.081 0.000 1.021 233 V CA -0.552 61.794 62.300 0.077 0.000 0.847 233 V CB 1.552 33.409 31.823 0.058 0.000 0.990 233 V HN 0.406 nan 8.190 nan 0.000 0.444 234 I N 3.925 124.533 120.570 0.063 0.000 2.362 234 I HA 0.441 4.612 4.170 0.001 0.000 0.289 234 I C -0.383 175.763 176.117 0.047 0.000 0.994 234 I CA -0.342 60.990 61.300 0.054 0.000 1.158 234 I CB 1.587 39.609 38.000 0.038 0.000 1.315 234 I HN 0.562 nan 8.210 nan 0.000 0.451 235 D N 5.445 125.872 120.400 0.046 0.000 2.453 235 D HA 0.275 4.916 4.640 0.001 0.000 0.238 235 D C 0.432 176.737 176.300 0.008 0.000 1.088 235 D CA -0.326 53.693 54.000 0.032 0.000 0.854 235 D CB 1.301 42.129 40.800 0.046 0.000 1.076 235 D HN 0.494 nan 8.370 nan 0.000 0.533 236 C N 2.693 121.994 119.300 0.000 0.000 2.594 236 C HA 0.337 4.798 4.460 0.001 0.000 0.265 236 C C 1.513 176.482 174.990 -0.036 0.000 1.351 236 C CA -0.196 58.812 59.018 -0.017 0.000 1.744 236 C CB -0.861 26.872 27.740 -0.012 0.000 1.890 236 C HN 0.672 nan 8.230 nan 0.000 0.551 237 G N 1.190 109.970 108.800 -0.033 0.000 2.353 237 G HA2 0.395 4.356 3.960 0.001 0.000 0.239 237 G HA3 0.395 4.356 3.960 0.001 0.000 0.239 237 G C -0.361 174.486 174.900 -0.089 0.000 1.295 237 G CA 0.221 45.288 45.100 -0.055 0.000 0.884 237 G HN 0.307 nan 8.290 nan 0.000 0.537 238 I N 3.148 123.643 120.570 -0.125 0.000 2.563 238 I HA 0.244 4.415 4.170 0.001 0.000 0.276 238 I C -0.736 175.177 176.117 -0.340 0.000 1.074 238 I CA -0.799 60.379 61.300 -0.203 0.000 1.124 238 I CB 0.747 38.654 38.000 -0.154 0.000 1.225 238 I HN 0.389 nan 8.210 nan 0.000 0.482 239 N N 5.478 123.965 118.700 -0.354 0.000 2.272 239 N HA 0.548 5.289 4.740 0.001 0.000 0.305 239 N C -0.919 174.344 175.510 -0.412 0.000 1.103 239 N CA -0.427 52.408 53.050 -0.359 0.000 0.791 239 N CB 2.551 40.950 38.487 -0.147 0.000 1.356 239 N HN 0.250 nan 8.380 nan 0.000 0.486 252 V N 3.315 123.281 119.914 0.087 0.000 2.498 252 V HA 0.495 4.616 4.120 0.001 0.000 0.279 252 V C 0.046 176.116 176.094 -0.039 0.000 1.048 252 V CA -0.426 61.888 62.300 0.023 0.000 0.967 252 V CB 0.846 32.688 31.823 0.032 0.000 0.988 252 V HN 0.523 nan 8.190 nan 0.000 0.473 253 V N 1.885 121.752 119.914 -0.079 0.000 3.130 253 V HA 1.032 5.153 4.120 0.001 0.000 0.310 253 V C 0.267 176.309 176.094 -0.087 0.000 1.158 253 V CA -0.275 61.982 62.300 -0.072 0.000 1.029 253 V CB 1.525 33.321 31.823 -0.044 0.000 1.057 253 V HN 0.880 nan 8.190 nan 0.000 0.436 254 G N -0.210 108.552 108.800 -0.064 0.000 2.531 254 G HA2 0.458 4.419 3.960 0.001 0.000 0.281 254 G HA3 0.458 4.419 3.960 0.001 0.000 0.281 254 G C -0.190 174.686 174.900 -0.041 0.000 1.382 254 G CA -0.037 45.031 45.100 -0.052 0.000 1.045 254 G HN 0.772 nan 8.290 nan 0.000 0.533 255 D N -1.076 119.307 120.400 -0.028 0.000 2.340 255 D HA 0.110 4.751 4.640 0.001 0.000 0.220 255 D C 0.557 176.835 176.300 -0.037 0.000 1.039 255 D CA 0.385 54.369 54.000 -0.027 0.000 0.866 255 D CB 0.683 41.476 40.800 -0.011 0.000 0.913 255 D HN 0.003 nan 8.370 nan 0.000 0.523 256 V N 0.845 120.745 119.914 -0.025 0.000 2.555 256 V HA 0.540 4.661 4.120 0.001 0.000 0.302 256 V C 0.131 176.210 176.094 -0.025 0.000 1.038 256 V CA -1.448 60.827 62.300 -0.041 0.000 0.887 256 V CB 1.882 33.706 31.823 0.003 0.000 0.991 256 V HN 0.018 nan 8.190 nan 0.000 0.434 257 A N 3.177 125.945 122.820 -0.088 0.000 2.655 257 A HA 0.209 4.530 4.320 0.001 0.000 0.297 257 A C 0.737 178.318 177.584 -0.005 0.000 1.461 257 A CA -0.012 51.990 52.037 -0.060 0.000 1.146 257 A CB -0.762 18.158 19.000 -0.134 0.000 1.108 257 A HN 0.945 nan 8.150 nan 0.000 0.550 258 Y N 2.355 122.614 120.300 -0.068 0.000 2.081 258 Y HA -0.314 4.237 4.550 0.001 0.000 0.280 258 Y C 1.683 177.556 175.900 -0.044 0.000 1.163 258 Y CA 2.761 60.832 58.100 -0.049 0.000 1.135 258 Y CB -0.079 38.359 38.460 -0.036 0.000 0.970 258 Y HN 0.739 nan 8.280 nan 0.000 0.498 259 D N -0.431 120.013 120.400 0.074 0.000 2.149 259 D HA -0.187 4.454 4.640 0.001 0.000 0.198 259 D C 1.939 178.173 176.300 -0.110 0.000 0.990 259 D CA 2.005 55.993 54.000 -0.020 0.000 0.839 259 D CB -0.057 40.765 40.800 0.037 0.000 0.948 259 D HN 0.594 nan 8.370 nan 0.000 0.460 260 E N 0.161 120.302 120.200 -0.100 0.000 2.060 260 E HA 0.030 4.381 4.350 0.001 0.000 0.189 260 E C 2.135 178.654 176.600 -0.135 0.000 0.974 260 E CA 0.771 57.108 56.400 -0.104 0.000 0.808 260 E CB -0.093 29.550 29.700 -0.096 0.000 0.768 260 E HN 0.203 nan 8.360 nan 0.000 0.453 261 A N 2.554 125.278 122.820 -0.161 0.000 2.019 261 A HA -0.230 4.091 4.320 0.001 0.000 0.219 261 A C 2.108 179.565 177.584 -0.212 0.000 1.164 261 A CA 1.710 53.651 52.037 -0.159 0.000 0.644 261 A CB -0.582 18.336 19.000 -0.136 0.000 0.805 261 A HN 0.252 nan 8.150 nan 0.000 0.449 262 K N -0.515 119.676 120.400 -0.348 0.000 2.283 262 K HA -0.073 4.248 4.320 0.001 0.000 0.202 262 K C 0.738 177.206 176.600 -0.220 0.000 1.048 262 K CA 1.345 57.401 56.287 -0.385 0.000 0.948 262 K CB -0.052 32.074 32.500 -0.624 0.000 0.742 262 K HN 0.334 nan 8.250 nan 0.000 0.458 263 E N 0.863 120.963 120.200 -0.166 0.000 2.478 263 E HA 0.022 4.372 4.350 0.001 0.000 0.194 263 E C 1.447 177.996 176.600 -0.086 0.000 1.045 263 E CA 0.323 56.657 56.400 -0.110 0.000 0.868 263 E CB 0.373 30.022 29.700 -0.085 0.000 0.885 263 E HN 0.409 nan 8.360 nan 0.000 0.505 264 R N 0.109 120.558 120.500 -0.086 0.000 2.225 264 R HA 0.273 4.614 4.340 0.001 0.000 0.194 264 R C 0.941 177.212 176.300 -0.049 0.000 0.949 264 R CA 0.360 56.427 56.100 -0.054 0.000 1.088 264 R CB 0.448 30.728 30.300 -0.034 0.000 1.106 264 R HN -0.041 nan 8.270 nan 0.000 0.566 265 A N 0.728 123.510 122.820 -0.064 0.000 2.346 265 A HA 0.148 4.469 4.320 0.001 0.000 0.252 265 A C 1.107 178.650 177.584 -0.068 0.000 1.089 265 A CA 0.196 52.210 52.037 -0.038 0.000 0.797 265 A CB 0.590 19.571 19.000 -0.031 0.000 1.047 265 A HN 0.332 nan 8.150 nan 0.000 0.494 266 S N -0.542 115.140 115.700 -0.030 0.000 2.468 266 S HA 0.346 4.817 4.470 0.001 0.000 0.226 266 S C -0.010 174.336 174.600 -0.424 0.000 1.051 266 S CA 0.210 58.313 58.200 -0.162 0.000 0.943 266 S CB -0.134 63.076 63.200 0.016 0.000 0.810 266 S HN 0.481 nan 8.310 nan 0.000 0.509 267 F N 0.578 120.523 119.950 -0.008 0.000 2.569 267 F HA 0.726 5.254 4.527 0.001 0.000 0.312 267 F C -0.579 175.226 175.800 0.007 0.000 1.109 267 F CA -1.048 56.954 58.000 0.003 0.000 0.919 267 F CB 2.095 41.102 39.000 0.011 0.000 1.211 267 F HN 0.080 nan 8.300 nan 0.000 0.446 268 I N 1.679 122.360 120.570 0.184 0.000 2.752 268 I HA 0.448 4.619 4.170 0.001 0.000 0.295 268 I C -0.955 175.283 176.117 0.203 0.000 1.219 268 I CA -0.496 60.894 61.300 0.150 0.000 1.030 268 I CB 2.429 40.458 38.000 0.048 0.000 1.259 268 I HN 0.670 nan 8.210 nan 0.000 0.423 269 T N 4.825 119.490 114.554 0.184 0.000 2.771 269 T HA 0.597 4.947 4.350 0.001 0.000 0.291 269 T C -2.529 172.265 174.700 0.157 0.000 0.954 269 T CA -1.481 60.706 62.100 0.145 0.000 1.045 269 T CB 1.079 69.996 68.868 0.082 0.000 0.917 269 T HN 0.332 nan 8.240 nan 0.000 0.484 270 P HA 0.514 nan 4.420 nan 0.000 0.278 270 P C -1.089 176.108 177.300 -0.171 0.000 1.266 270 P CA -0.730 62.243 63.100 -0.210 0.000 0.807 270 P CB 1.129 32.684 31.700 -0.242 0.000 1.094 271 V N 1.904 121.664 119.914 -0.257 0.000 2.524 271 V HA 0.295 4.416 4.120 0.001 0.000 0.297 271 V C -1.620 174.384 176.094 -0.150 0.000 1.035 271 V CA -1.264 60.945 62.300 -0.152 0.000 0.867 271 V CB 1.432 33.185 31.823 -0.117 0.000 1.004 271 V HN 0.676 nan 8.190 nan 0.000 0.426 272 P HA 0.438 nan 4.420 nan 0.000 0.302 272 P C 0.659 177.922 177.300 -0.061 0.000 1.307 272 P CA 0.488 63.552 63.100 -0.061 0.000 0.754 272 P CB 0.858 32.543 31.700 -0.024 0.000 1.298 273 G N -2.164 106.615 108.800 -0.034 0.000 2.137 273 G HA2 -0.097 3.863 3.960 0.001 0.000 0.237 273 G HA3 -0.097 3.863 3.960 0.001 0.000 0.237 273 G C 0.510 175.399 174.900 -0.019 0.000 1.002 273 G CA 0.405 45.490 45.100 -0.024 0.000 0.702 273 G HN 0.894 nan 8.290 nan 0.000 0.515 274 G N -1.054 107.732 108.800 -0.022 0.000 2.560 274 G HA2 0.420 4.381 3.960 0.001 0.000 0.212 274 G HA3 0.420 4.381 3.960 0.001 0.000 0.212 274 G C 1.327 176.224 174.900 -0.005 0.000 2.038 274 G CA 0.865 45.961 45.100 -0.006 0.000 0.728 274 G HN 0.697 nan 8.290 nan 0.000 0.784 275 V N 2.016 121.923 119.914 -0.011 0.000 2.548 275 V HA 0.027 4.147 4.120 0.001 0.000 0.249 275 V C 3.085 179.161 176.094 -0.030 0.000 1.055 275 V CA 2.030 64.320 62.300 -0.016 0.000 1.065 275 V CB -0.848 30.965 31.823 -0.017 0.000 0.681 275 V HN 0.542 nan 8.190 nan 0.000 0.462 276 G N 0.983 109.759 108.800 -0.040 0.000 2.514 276 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 276 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 276 G C -0.138 174.737 174.900 -0.041 0.000 1.198 276 G CA 1.309 46.377 45.100 -0.053 0.000 0.780 276 G HN 0.505 nan 8.290 nan 0.000 0.565 277 P HA -0.061 nan 4.420 nan 0.000 0.216 277 P C 2.219 179.512 177.300 -0.012 0.000 1.153 277 P CA 1.121 64.213 63.100 -0.012 0.000 0.848 277 P CB -0.027 31.671 31.700 -0.004 0.000 0.787 278 M N -1.366 118.227 119.600 -0.011 0.000 2.213 278 M HA -0.096 4.385 4.480 0.001 0.000 0.263 278 M C 1.828 178.121 176.300 -0.012 0.000 1.062 278 M CA 1.775 57.071 55.300 -0.007 0.000 1.105 278 M CB -2.028 30.570 32.600 -0.003 0.000 1.385 278 M HN -0.023 nan 8.290 nan 0.000 0.417 279 T N 0.739 115.278 114.554 -0.025 0.000 2.746 279 T HA -0.066 4.285 4.350 0.001 0.000 0.267 279 T C 2.049 176.729 174.700 -0.033 0.000 1.039 279 T CA 1.231 63.310 62.100 -0.035 0.000 1.142 279 T CB -0.164 68.666 68.868 -0.063 0.000 0.866 279 T HN 0.163 nan 8.240 nan 0.000 0.444 280 V N 1.446 121.341 119.914 -0.032 0.000 2.453 280 V HA -0.045 4.076 4.120 0.001 0.000 0.247 280 V C 2.815 178.903 176.094 -0.009 0.000 1.048 280 V CA 1.358 63.643 62.300 -0.024 0.000 1.049 280 V CB -1.064 30.747 31.823 -0.020 0.000 0.672 280 V HN 0.491 nan 8.190 nan 0.000 0.457 281 A N -0.197 122.621 122.820 -0.004 0.000 1.902 281 A HA -0.200 4.121 4.320 0.001 0.000 0.217 281 A C 2.210 179.801 177.584 0.011 0.000 1.181 281 A CA 1.871 53.911 52.037 0.006 0.000 0.623 281 A CB -0.421 18.583 19.000 0.007 0.000 0.818 281 A HN 0.396 nan 8.150 nan 0.000 0.443 282 M N -0.969 118.636 119.600 0.009 0.000 2.229 282 M HA -0.050 4.430 4.480 0.001 0.000 0.264 282 M C 2.134 178.447 176.300 0.021 0.000 1.063 282 M CA 1.055 56.366 55.300 0.019 0.000 1.114 282 M CB -1.295 31.316 32.600 0.017 0.000 1.387 282 M HN 0.494 nan 8.290 nan 0.000 0.420 283 L N 0.725 121.950 121.223 0.003 0.000 2.046 283 L HA -0.131 4.210 4.340 0.001 0.000 0.208 283 L C 2.157 179.029 176.870 0.002 0.000 1.077 283 L CA 1.708 56.543 54.840 -0.009 0.000 0.747 283 L CB -0.539 41.504 42.059 -0.026 0.000 0.896 283 L HN 0.131 nan 8.230 nan 0.000 0.432 284 M N -0.728 118.878 119.600 0.010 0.000 2.175 284 M HA -0.196 4.285 4.480 0.001 0.000 0.264 284 M C 2.312 178.635 176.300 0.039 0.000 1.063 284 M CA 1.662 56.974 55.300 0.021 0.000 1.119 284 M CB -1.356 31.255 32.600 0.018 0.000 1.377 284 M HN 0.535 nan 8.290 nan 0.000 0.415 285 Q N -0.218 119.608 119.800 0.044 0.000 2.124 285 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 285 Q C 1.975 178.031 176.000 0.095 0.000 0.977 285 Q CA 1.805 57.645 55.803 0.060 0.000 0.850 285 Q CB 0.179 28.948 28.738 0.052 0.000 0.901 285 Q HN 0.409 nan 8.270 nan 0.000 0.429 286 S N -0.280 115.482 115.700 0.104 0.000 2.406 286 S HA -0.086 4.385 4.470 0.001 0.000 0.228 286 S C 1.830 176.520 174.600 0.151 0.000 1.020 286 S CA 1.386 59.697 58.200 0.186 0.000 0.965 286 S CB -0.157 63.136 63.200 0.154 0.000 0.798 286 S HN 0.480 nan 8.310 nan 0.000 0.488 287 T N 1.857 116.450 114.554 0.064 0.000 2.770 287 T HA -0.018 4.332 4.350 0.001 0.000 0.263 287 T C 1.919 176.685 174.700 0.111 0.000 1.039 287 T CA 1.046 63.180 62.100 0.057 0.000 1.142 287 T CB -0.328 68.558 68.868 0.031 0.000 0.868 287 T HN 0.191 nan 8.240 nan 0.000 0.435 288 V N 1.498 121.474 119.914 0.103 0.000 2.490 288 V HA -0.138 3.983 4.120 0.001 0.000 0.250 288 V C 2.475 178.648 176.094 0.131 0.000 1.061 288 V CA 1.599 63.965 62.300 0.110 0.000 1.064 288 V CB -0.539 31.336 31.823 0.086 0.000 0.670 288 V HN 0.544 nan 8.190 nan 0.000 0.461 289 E N 0.759 121.051 120.200 0.153 0.000 2.072 289 E HA -0.196 4.155 4.350 0.001 0.000 0.190 289 E C 2.357 179.089 176.600 0.220 0.000 0.982 289 E CA 1.423 57.924 56.400 0.167 0.000 0.803 289 E CB -0.096 29.718 29.700 0.190 0.000 0.755 289 E HN 0.717 nan 8.360 nan 0.000 0.453 290 S N -0.021 115.861 115.700 0.304 0.000 2.447 290 S HA -0.012 4.459 4.470 0.001 0.000 0.233 290 S C 1.993 176.747 174.600 0.256 0.000 1.006 290 S CA 0.795 59.202 58.200 0.345 0.000 0.957 290 S CB 0.114 63.491 63.200 0.295 0.000 0.773 290 S HN 0.340 nan 8.310 nan 0.000 0.507 291 A N 1.599 124.529 122.820 0.183 0.000 1.975 291 A HA 0.217 4.538 4.320 0.001 0.000 0.215 291 A C 2.179 179.854 177.584 0.151 0.000 1.170 291 A CA 1.111 53.195 52.037 0.079 0.000 0.656 291 A CB -0.453 18.611 19.000 0.107 0.000 0.821 291 A HN 0.543 nan 8.150 nan 0.000 0.449 292 K N -0.440 120.036 120.400 0.126 0.000 2.228 292 K HA 0.021 4.341 4.320 0.001 0.000 0.202 292 K C 1.990 178.613 176.600 0.039 0.000 1.051 292 K CA 0.456 56.776 56.287 0.054 0.000 0.960 292 K CB -0.039 32.492 32.500 0.050 0.000 0.743 292 K HN 0.317 nan 8.250 nan 0.000 0.458 293 R N -0.585 119.975 120.500 0.100 0.000 2.193 293 R HA -0.066 4.275 4.340 0.001 0.000 0.213 293 R C 1.949 178.319 176.300 0.117 0.000 1.055 293 R CA 0.673 56.825 56.100 0.086 0.000 0.995 293 R CB -0.132 30.233 30.300 0.107 0.000 0.893 293 R HN 0.213 nan 8.270 nan 0.000 0.459 294 F N 1.316 121.271 119.950 0.008 0.000 2.187 294 F HA -0.007 4.520 4.527 0.001 0.000 0.295 294 F C 1.858 177.616 175.800 -0.070 0.000 1.091 294 F CA 1.009 59.021 58.000 0.019 0.000 1.308 294 F CB -0.098 38.952 39.000 0.083 0.000 1.030 294 F HN -0.151 nan 8.300 nan 0.000 0.487 295 L N -0.164 120.926 121.223 -0.222 0.000 2.217 295 L HA -0.062 4.279 4.340 0.001 0.000 0.211 295 L C 0.985 177.682 176.870 -0.289 0.000 1.107 295 L CA 0.679 55.273 54.840 -0.411 0.000 0.783 295 L CB -0.532 41.234 42.059 -0.489 0.000 0.919 295 L HN 0.136 nan 8.230 nan 0.000 0.442 296 E N 0.000 120.091 120.200 -0.182 0.000 2.725 296 E HA 0.000 4.351 4.350 0.001 0.000 0.291 296 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 296 E CB 0.000 29.654 29.700 -0.078 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440