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 1a4i_1_B 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 IVIDCGINYV PDDKKPNGRK 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 0.000 177.535 177.584 -0.082 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 2 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 3 P HA 0.553 nan 4.420 nan 0.000 0.274 3 P C 0.451 177.669 177.300 -0.138 0.000 1.237 3 P CA 0.138 63.175 63.100 -0.106 0.000 0.793 3 P CB 0.868 32.512 31.700 -0.093 0.000 0.977 4 A N 1.385 124.111 122.820 -0.157 0.000 2.555 4 A HA 0.016 4.331 4.320 -0.009 0.000 0.233 4 A C 0.537 178.006 177.584 -0.192 0.000 1.060 4 A CA 0.079 51.998 52.037 -0.197 0.000 0.759 4 A CB -0.461 18.449 19.000 -0.150 0.000 0.995 4 A HN 0.603 nan 8.150 nan 0.000 0.506 5 E N 0.541 120.554 120.200 -0.311 0.000 2.338 5 E HA 0.380 4.725 4.350 -0.009 0.000 0.272 5 E C -0.475 176.124 176.600 -0.001 0.000 1.029 5 E CA 0.152 56.436 56.400 -0.192 0.000 0.872 5 E CB 0.384 29.902 29.700 -0.304 0.000 1.015 5 E HN 0.429 nan 8.360 nan 0.000 0.417 6 I N 4.720 125.330 120.570 0.067 0.000 2.395 6 I HA 0.094 4.258 4.170 -0.009 0.000 0.289 6 I C -0.135 176.073 176.117 0.152 0.000 1.023 6 I CA -0.399 60.977 61.300 0.128 0.000 1.350 6 I CB 0.596 38.669 38.000 0.121 0.000 1.409 6 I HN 0.315 nan 8.210 nan 0.000 0.507 7 L N 6.883 128.205 121.223 0.164 0.000 2.282 7 L HA 0.224 4.558 4.340 -0.009 0.000 0.287 7 L C 0.382 177.303 176.870 0.086 0.000 1.075 7 L CA -0.252 54.668 54.840 0.134 0.000 0.839 7 L CB -0.007 42.127 42.059 0.125 0.000 1.219 7 L HN 0.553 nan 8.230 nan 0.000 0.434 8 N N 2.492 121.234 118.700 0.070 0.000 2.448 8 N HA 0.069 4.804 4.740 -0.009 0.000 0.250 8 N C 1.046 176.576 175.510 0.033 0.000 1.136 8 N CA 0.110 53.188 53.050 0.046 0.000 0.953 8 N CB 1.741 40.254 38.487 0.042 0.000 1.251 8 N HN 0.692 nan 8.380 nan 0.000 0.502 9 G N 3.205 112.020 108.800 0.026 0.000 2.422 9 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.218 9 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.218 9 G C 1.420 176.329 174.900 0.015 0.000 1.140 9 G CA 0.487 45.598 45.100 0.018 0.000 0.775 9 G HN 0.566 nan 8.290 nan 0.000 0.545 10 K N 0.396 120.804 120.400 0.014 0.000 2.026 10 K HA -0.077 4.238 4.320 -0.009 0.000 0.208 10 K C 2.408 179.017 176.600 0.015 0.000 1.048 10 K CA 1.454 57.749 56.287 0.013 0.000 0.929 10 K CB -0.131 32.376 32.500 0.011 0.000 0.713 10 K HN 0.382 nan 8.250 nan 0.000 0.439 11 E N 0.275 120.486 120.200 0.018 0.000 2.072 11 E HA -0.155 4.189 4.350 -0.009 0.000 0.191 11 E C 2.087 178.698 176.600 0.018 0.000 0.985 11 E CA 1.161 57.573 56.400 0.019 0.000 0.801 11 E CB -0.038 29.675 29.700 0.023 0.000 0.750 11 E HN 0.341 nan 8.360 nan 0.000 0.452 12 I N 1.389 121.970 120.570 0.020 0.000 2.252 12 I HA -0.252 3.913 4.170 -0.009 0.000 0.245 12 I C 2.698 178.824 176.117 0.014 0.000 1.102 12 I CA 1.163 62.473 61.300 0.017 0.000 1.385 12 I CB -0.297 37.713 38.000 0.017 0.000 1.064 12 I HN 0.110 nan 8.210 nan 0.000 0.414 13 S N 1.449 117.157 115.700 0.014 0.000 2.368 13 S HA -0.188 4.277 4.470 -0.009 0.000 0.225 13 S C 2.253 176.862 174.600 0.014 0.000 1.030 13 S CA 0.965 59.173 58.200 0.013 0.000 0.999 13 S CB -0.700 62.508 63.200 0.012 0.000 0.844 13 S HN 0.402 nan 8.310 nan 0.000 0.459 14 A N 1.652 124.480 122.820 0.014 0.000 1.933 14 A HA -0.128 4.187 4.320 -0.009 0.000 0.218 14 A C 2.363 179.955 177.584 0.014 0.000 1.175 14 A CA 1.573 53.618 52.037 0.014 0.000 0.628 14 A CB -0.832 18.176 19.000 0.013 0.000 0.814 14 A HN 0.674 nan 8.150 nan 0.000 0.444 15 Q N -0.594 119.214 119.800 0.014 0.000 2.084 15 Q HA -0.097 4.238 4.340 -0.009 0.000 0.202 15 Q C 2.039 178.047 176.000 0.014 0.000 0.978 15 Q CA 1.490 57.302 55.803 0.014 0.000 0.844 15 Q CB -0.310 28.436 28.738 0.014 0.000 0.898 15 Q HN 0.745 nan 8.270 nan 0.000 0.426 16 I N 0.424 121.002 120.570 0.014 0.000 2.179 16 I HA -0.298 3.867 4.170 -0.009 0.000 0.242 16 I C 2.366 178.493 176.117 0.016 0.000 1.088 16 I CA 1.241 62.550 61.300 0.015 0.000 1.357 16 I CB -0.235 37.774 38.000 0.014 0.000 1.051 16 I HN 0.155 nan 8.210 nan 0.000 0.409 17 R N 0.729 121.239 120.500 0.016 0.000 2.096 17 R HA -0.130 4.205 4.340 -0.009 0.000 0.235 17 R C 2.438 178.748 176.300 0.016 0.000 1.127 17 R CA 1.437 57.547 56.100 0.016 0.000 0.968 17 R CB -0.501 29.808 30.300 0.015 0.000 0.861 17 R HN 0.373 nan 8.270 nan 0.000 0.440 18 A N 1.486 124.315 122.820 0.015 0.000 1.902 18 A HA -0.174 4.140 4.320 -0.009 0.000 0.217 18 A C 2.114 179.708 177.584 0.016 0.000 1.181 18 A CA 1.211 53.257 52.037 0.015 0.000 0.623 18 A CB -0.348 18.660 19.000 0.014 0.000 0.818 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 R N -0.527 119.983 120.500 0.016 0.000 2.096 19 R HA -0.028 4.306 4.340 -0.009 0.000 0.235 19 R C 2.024 178.337 176.300 0.021 0.000 1.127 19 R CA 1.383 57.493 56.100 0.017 0.000 0.968 19 R CB -0.521 29.789 30.300 0.016 0.000 0.861 19 R HN 0.494 nan 8.270 nan 0.000 0.440 20 L N 0.868 122.104 121.223 0.023 0.000 2.046 20 L HA -0.180 4.154 4.340 -0.009 0.000 0.208 20 L C 2.683 179.570 176.870 0.028 0.000 1.077 20 L CA 1.334 56.190 54.840 0.027 0.000 0.747 20 L CB -0.424 41.651 42.059 0.028 0.000 0.896 20 L HN 0.187 nan 8.230 nan 0.000 0.432 21 K N 0.753 121.167 120.400 0.023 0.000 2.032 21 K HA -0.221 4.094 4.320 -0.009 0.000 0.209 21 K C 1.733 178.348 176.600 0.025 0.000 1.048 21 K CA 2.121 58.422 56.287 0.022 0.000 0.927 21 K CB -0.126 32.385 32.500 0.018 0.000 0.712 21 K HN 0.416 nan 8.250 nan 0.000 0.441 22 N N 0.081 118.795 118.700 0.023 0.000 2.120 22 N HA -0.168 4.566 4.740 -0.009 0.000 0.188 22 N C 1.967 177.494 175.510 0.029 0.000 1.024 22 N CA 1.150 54.214 53.050 0.023 0.000 0.852 22 N CB -0.001 38.498 38.487 0.020 0.000 1.003 22 N HN 0.290 nan 8.380 nan 0.000 0.424 23 Q N 0.398 120.217 119.800 0.031 0.000 2.096 23 Q HA -0.116 4.218 4.340 -0.009 0.000 0.204 23 Q C 2.163 178.194 176.000 0.052 0.000 0.982 23 Q CA 1.181 57.007 55.803 0.037 0.000 0.850 23 Q CB 0.007 28.768 28.738 0.038 0.000 0.901 23 Q HN 0.233 nan 8.270 nan 0.000 0.422 24 V N 0.308 120.253 119.914 0.051 0.000 2.358 24 V HA -0.241 3.873 4.120 -0.009 0.000 0.246 24 V C 2.163 178.294 176.094 0.061 0.000 1.047 24 V CA 2.054 64.392 62.300 0.062 0.000 1.035 24 V CB -0.749 31.101 31.823 0.045 0.000 0.658 24 V HN 0.432 nan 8.190 nan 0.000 0.452 25 T N -0.750 113.831 114.554 0.045 0.000 2.684 25 T HA -0.231 4.113 4.350 -0.009 0.000 0.267 25 T C 1.987 176.717 174.700 0.050 0.000 1.036 25 T CA 1.391 63.516 62.100 0.042 0.000 1.148 25 T CB -0.255 68.632 68.868 0.031 0.000 0.863 25 T HN 0.372 nan 8.240 nan 0.000 0.436 26 Q N 0.453 120.281 119.800 0.046 0.000 2.167 26 Q HA 0.115 4.449 4.340 -0.009 0.000 0.202 26 Q C 2.461 178.495 176.000 0.057 0.000 0.970 26 Q CA 0.855 56.684 55.803 0.043 0.000 0.855 26 Q CB -0.525 28.232 28.738 0.032 0.000 0.911 26 Q HN 0.498 nan 8.270 nan 0.000 0.438 27 L N 0.457 121.729 121.223 0.081 0.000 2.056 27 L HA -0.177 4.157 4.340 -0.009 0.000 0.207 27 L C 2.353 179.318 176.870 0.158 0.000 1.078 27 L CA 1.148 56.056 54.840 0.114 0.000 0.749 27 L CB -0.248 41.923 42.059 0.187 0.000 0.901 27 L HN 0.156 nan 8.230 nan 0.000 0.433 28 K N -0.171 120.323 120.400 0.156 0.000 2.147 28 K HA -0.177 4.138 4.320 -0.009 0.000 0.205 28 K C 1.857 178.519 176.600 0.102 0.000 1.049 28 K CA 1.244 57.619 56.287 0.147 0.000 0.936 28 K CB 0.009 32.566 32.500 0.095 0.000 0.722 28 K HN 0.412 nan 8.250 nan 0.000 0.446 29 E N 0.046 120.290 120.200 0.073 0.000 2.190 29 E HA -0.082 4.262 4.350 -0.009 0.000 0.191 29 E C 2.044 178.671 176.600 0.045 0.000 0.978 29 E CA 0.339 56.770 56.400 0.052 0.000 0.839 29 E CB 0.287 30.010 29.700 0.039 0.000 0.787 29 E HN 0.130 nan 8.360 nan 0.000 0.473 30 Q N -0.025 119.800 119.800 0.042 0.000 2.172 30 Q HA -0.019 4.316 4.340 -0.009 0.000 0.200 30 Q C 0.407 176.420 176.000 0.022 0.000 0.964 30 Q CA 0.808 56.625 55.803 0.022 0.000 0.855 30 Q CB 0.590 29.332 28.738 0.006 0.000 0.918 30 Q HN 0.074 nan 8.270 nan 0.000 0.444 31 V N 2.451 122.393 119.914 0.047 0.000 2.313 31 V HA 0.238 4.352 4.120 -0.009 0.000 0.262 31 V C -2.418 173.749 176.094 0.121 0.000 1.011 31 V CA -1.660 60.673 62.300 0.056 0.000 0.858 31 V CB 1.046 32.864 31.823 -0.008 0.000 1.104 31 V HN -0.008 nan 8.190 nan 0.000 0.456 32 P HA 0.210 nan 4.420 nan 0.000 0.261 32 P C 1.192 178.561 177.300 0.116 0.000 1.183 32 P CA 1.787 64.943 63.100 0.092 0.000 0.761 32 P CB 0.644 32.380 31.700 0.061 0.000 0.785 33 G N 2.761 111.632 108.800 0.118 0.000 2.279 33 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.223 33 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.223 33 G C 0.074 175.078 174.900 0.174 0.000 1.015 33 G CA -0.475 44.697 45.100 0.120 0.000 0.621 33 G HN 0.528 nan 8.290 nan 0.000 0.506 34 F N 3.174 123.167 119.950 0.070 0.000 2.572 34 F HA 0.521 5.046 4.527 -0.003 0.000 0.370 34 F C 0.360 176.208 175.800 0.080 0.000 1.103 34 F CA 1.135 59.191 58.000 0.093 0.000 1.286 34 F CB 1.072 40.121 39.000 0.082 0.000 1.105 34 F HN 0.002 nan 8.300 nan 0.000 0.583 35 T N 7.507 121.641 114.554 -0.701 0.000 3.135 35 T HA 0.248 4.592 4.350 -0.009 0.000 0.357 35 T C -2.681 171.693 174.700 -0.543 0.000 1.112 35 T CA -1.099 60.735 62.100 -0.444 0.000 1.290 35 T CB 0.823 69.573 68.868 -0.196 0.000 1.018 35 T HN 0.275 nan 8.240 nan 0.000 0.527 36 P HA 0.132 nan 4.420 nan 0.000 0.261 36 P C -0.196 177.088 177.300 -0.026 0.000 1.173 36 P CA 0.032 62.976 63.100 -0.260 0.000 0.760 36 P CB 0.538 32.164 31.700 -0.123 0.000 0.783 37 R N 2.952 123.555 120.500 0.171 0.000 2.564 37 R HA 0.614 4.948 4.340 -0.009 0.000 0.284 37 R C -1.749 174.554 176.300 0.006 0.000 1.031 37 R CA -0.956 55.133 56.100 -0.018 0.000 0.904 37 R CB 0.969 31.157 30.300 -0.187 0.000 1.199 37 R HN 0.328 nan 8.270 nan 0.000 0.443 38 L N 3.145 124.368 121.223 0.000 0.000 2.334 38 L HA 0.864 5.199 4.340 -0.009 0.000 0.276 38 L C -1.336 175.545 176.870 0.019 0.000 1.014 38 L CA -0.259 54.594 54.840 0.022 0.000 0.815 38 L CB 1.997 44.067 42.059 0.017 0.000 1.268 38 L HN 0.797 nan 8.230 nan 0.000 0.428 39 A N 5.426 128.285 122.820 0.065 0.000 2.365 39 A HA 0.826 5.140 4.320 -0.009 0.000 0.318 39 A C -1.079 176.570 177.584 0.109 0.000 1.091 39 A CA -0.507 51.566 52.037 0.060 0.000 0.763 39 A CB 0.944 19.945 19.000 0.001 0.000 1.248 39 A HN 0.663 nan 8.150 nan 0.000 0.442 40 I N 2.230 122.850 120.570 0.083 0.000 2.418 40 I HA 0.299 4.463 4.170 -0.009 0.000 0.287 40 I C -1.068 175.124 176.117 0.125 0.000 1.008 40 I CA -0.678 60.669 61.300 0.078 0.000 1.104 40 I CB 1.778 39.764 38.000 -0.022 0.000 1.264 40 I HN 0.555 nan 8.210 nan 0.000 0.438 41 L N 7.255 128.549 121.223 0.118 0.000 2.282 41 L HA 0.466 4.800 4.340 -0.009 0.000 0.288 41 L C -0.455 176.457 176.870 0.071 0.000 1.033 41 L CA 0.221 55.104 54.840 0.072 0.000 0.807 41 L CB 1.354 43.454 42.059 0.068 0.000 1.209 41 L HN 0.662 nan 8.230 nan 0.000 0.423 42 Q N 3.811 123.651 119.800 0.067 0.000 2.365 42 Q HA 0.673 5.007 4.340 -0.009 0.000 0.269 42 Q C -1.938 174.061 176.000 -0.002 0.000 1.061 42 Q CA -0.846 54.999 55.803 0.070 0.000 0.816 42 Q CB 2.222 31.077 28.738 0.195 0.000 1.325 42 Q HN 0.556 nan 8.270 nan 0.000 0.446 43 V N 3.728 123.645 119.914 0.006 0.000 2.417 43 V HA 0.768 4.882 4.120 -0.009 0.000 0.291 43 V C 0.599 176.693 176.094 -0.001 0.000 1.024 43 V CA 0.571 62.862 62.300 -0.015 0.000 0.861 43 V CB 0.532 32.350 31.823 -0.008 0.000 0.985 43 V HN 1.108 nan 8.190 nan 0.000 0.436 44 G N 4.946 113.739 108.800 -0.013 0.000 2.568 44 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.222 44 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.222 44 G C -0.187 174.713 174.900 0.001 0.000 1.321 44 G CA 0.266 45.363 45.100 -0.005 0.000 0.893 44 G HN 0.979 nan 8.290 nan 0.000 0.569 45 N N -0.126 118.577 118.700 0.004 0.000 2.595 45 N HA 0.205 4.939 4.740 -0.009 0.000 0.291 45 N C 0.152 175.663 175.510 0.002 0.000 1.706 45 N CA -0.182 52.872 53.050 0.006 0.000 0.867 45 N CB 0.311 38.795 38.487 -0.005 0.000 1.414 45 N HN 0.671 nan 8.380 nan 0.000 0.492 46 R N 0.253 120.758 120.500 0.008 0.000 2.570 46 R HA 0.054 4.388 4.340 -0.009 0.000 0.277 46 R C 0.394 176.679 176.300 -0.024 0.000 1.039 46 R CA -0.103 55.995 56.100 -0.002 0.000 1.065 46 R CB 0.640 30.947 30.300 0.012 0.000 0.964 46 R HN 0.236 nan 8.270 nan 0.000 0.428 47 D N 2.322 122.697 120.400 -0.042 0.000 2.097 47 D HA -0.187 4.448 4.640 -0.009 0.000 0.195 47 D C 1.393 177.613 176.300 -0.133 0.000 0.989 47 D CA 1.771 55.728 54.000 -0.072 0.000 0.827 47 D CB -0.139 40.620 40.800 -0.069 0.000 0.966 47 D HN 0.637 nan 8.370 nan 0.000 0.456 48 D N 0.379 120.689 120.400 -0.151 0.000 2.104 48 D HA -0.117 4.518 4.640 -0.009 0.000 0.194 48 D C 1.848 177.905 176.300 -0.405 0.000 0.994 48 D CA 1.299 55.103 54.000 -0.326 0.000 0.830 48 D CB -0.768 39.926 40.800 -0.177 0.000 0.959 48 D HN 0.001 nan 8.370 nan 0.000 0.452 49 S N 0.522 116.169 115.700 -0.087 0.000 2.370 49 S HA -0.140 4.324 4.470 -0.009 0.000 0.226 49 S C 1.718 176.303 174.600 -0.025 0.000 1.033 49 S CA 1.183 59.408 58.200 0.042 0.000 1.011 49 S CB -0.393 62.848 63.200 0.069 0.000 0.852 49 S HN 0.282 nan 8.310 nan 0.000 0.457 50 N N 1.573 120.241 118.700 -0.054 0.000 2.166 50 N HA 0.014 4.748 4.740 -0.009 0.000 0.186 50 N C 1.645 177.105 175.510 -0.083 0.000 1.019 50 N CA 0.811 53.840 53.050 -0.036 0.000 0.856 50 N CB -0.548 37.927 38.487 -0.020 0.000 0.993 50 N HN 0.342 nan 8.380 nan 0.000 0.426 51 L N -0.345 120.773 121.223 -0.175 0.000 2.027 51 L HA -0.167 4.168 4.340 -0.009 0.000 0.206 51 L C 2.023 178.819 176.870 -0.124 0.000 1.074 51 L CA 1.117 55.841 54.840 -0.193 0.000 0.745 51 L CB -0.508 41.367 42.059 -0.306 0.000 0.898 51 L HN 0.128 nan 8.230 nan 0.000 0.433 52 Y N -0.207 120.074 120.300 -0.030 0.000 2.181 52 Y HA -0.212 4.331 4.550 -0.010 0.000 0.288 52 Y C 2.423 178.284 175.900 -0.065 0.000 1.146 52 Y CA 0.940 59.018 58.100 -0.036 0.000 1.164 52 Y CB -0.700 37.743 38.460 -0.029 0.000 0.982 52 Y HN 0.081 nan 8.280 nan 0.000 0.515 53 I N 0.306 120.904 120.570 0.046 0.000 2.226 53 I HA -0.329 3.836 4.170 -0.009 0.000 0.245 53 I C 2.278 178.336 176.117 -0.098 0.000 1.100 53 I CA 1.831 63.072 61.300 -0.097 0.000 1.374 53 I CB -0.459 37.364 38.000 -0.294 0.000 1.057 53 I HN 0.297 nan 8.210 nan 0.000 0.413 54 N N 1.001 119.664 118.700 -0.062 0.000 2.149 54 N HA -0.170 4.565 4.740 -0.009 0.000 0.188 54 N C 1.638 177.140 175.510 -0.014 0.000 1.019 54 N CA 1.643 54.672 53.050 -0.035 0.000 0.857 54 N CB -0.371 38.102 38.487 -0.024 0.000 0.997 54 N HN 0.103 nan 8.380 nan 0.000 0.426 55 V N 0.513 120.431 119.914 0.008 0.000 2.295 55 V HA -0.202 3.913 4.120 -0.009 0.000 0.246 55 V C 2.304 178.404 176.094 0.011 0.000 1.049 55 V CA 1.896 64.209 62.300 0.022 0.000 1.024 55 V CB -0.586 31.270 31.823 0.056 0.000 0.648 55 V HN 0.396 nan 8.190 nan 0.000 0.447 56 K N -0.121 120.282 120.400 0.004 0.000 2.057 56 K HA -0.091 4.224 4.320 -0.009 0.000 0.207 56 K C 2.088 178.677 176.600 -0.018 0.000 1.049 56 K CA 1.298 57.579 56.287 -0.010 0.000 0.931 56 K CB -0.318 32.167 32.500 -0.024 0.000 0.714 56 K HN 0.353 nan 8.250 nan 0.000 0.440 57 L N 1.141 122.346 121.223 -0.031 0.000 2.046 57 L HA -0.174 4.160 4.340 -0.009 0.000 0.208 57 L C 2.627 179.492 176.870 -0.007 0.000 1.077 57 L CA 1.260 56.087 54.840 -0.022 0.000 0.747 57 L CB -0.380 41.665 42.059 -0.024 0.000 0.896 57 L HN 0.169 nan 8.230 nan 0.000 0.432 58 K N 0.411 120.809 120.400 -0.004 0.000 2.103 58 K HA -0.126 4.188 4.320 -0.009 0.000 0.204 58 K C 2.152 178.754 176.600 0.003 0.000 1.052 58 K CA 1.108 57.395 56.287 0.001 0.000 0.945 58 K CB -0.002 32.499 32.500 0.003 0.000 0.722 58 K HN 0.251 nan 8.250 nan 0.000 0.443 59 A N 1.091 123.913 122.820 0.003 0.000 1.898 59 A HA -0.053 4.261 4.320 -0.009 0.000 0.216 59 A C 2.304 179.891 177.584 0.005 0.000 1.181 59 A CA 1.647 53.688 52.037 0.006 0.000 0.620 59 A CB -0.701 18.303 19.000 0.007 0.000 0.819 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 A N -0.245 122.577 122.820 0.002 0.000 1.877 60 A HA -0.164 4.151 4.320 -0.009 0.000 0.216 60 A C 1.932 179.518 177.584 0.003 0.000 1.186 60 A CA 1.751 53.790 52.037 0.003 0.000 0.620 60 A CB -0.456 18.543 19.000 -0.001 0.000 0.822 60 A HN 0.431 nan 8.150 nan 0.000 0.443 61 E N -0.472 119.729 120.200 0.001 0.000 2.150 61 E HA -0.179 4.165 4.350 -0.009 0.000 0.193 61 E C 1.895 178.497 176.600 0.004 0.000 0.985 61 E CA 1.395 57.796 56.400 0.001 0.000 0.814 61 E CB -0.270 29.431 29.700 0.002 0.000 0.752 61 E HN 0.723 nan 8.360 nan 0.000 0.466 62 E N 0.864 121.068 120.200 0.005 0.000 2.204 62 E HA -0.073 4.271 4.350 -0.009 0.000 0.194 62 E C 1.876 178.481 176.600 0.009 0.000 0.989 62 E CA 0.572 56.976 56.400 0.007 0.000 0.824 62 E CB -0.230 29.475 29.700 0.008 0.000 0.756 62 E HN 0.251 nan 8.360 nan 0.000 0.477 63 I N -1.083 119.493 120.570 0.010 0.000 2.761 63 I HA 0.041 4.205 4.170 -0.009 0.000 0.261 63 I C 1.541 177.666 176.117 0.013 0.000 1.198 63 I CA 0.876 62.185 61.300 0.014 0.000 1.482 63 I CB 0.091 38.100 38.000 0.016 0.000 1.100 63 I HN 0.391 nan 8.210 nan 0.000 0.445 64 G N 1.071 109.875 108.800 0.007 0.000 2.163 64 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.213 64 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.213 64 G C 0.245 175.141 174.900 -0.007 0.000 0.991 64 G CA -0.543 44.559 45.100 0.003 0.000 0.653 64 G HN 0.238 nan 8.290 nan 0.000 0.518 65 I N 1.605 122.172 120.570 -0.005 0.000 2.416 65 I HA 0.213 4.377 4.170 -0.009 0.000 0.288 65 I C 0.990 177.097 176.117 -0.017 0.000 1.051 65 I CA -0.319 60.974 61.300 -0.012 0.000 1.375 65 I CB 1.147 39.148 38.000 0.003 0.000 1.407 65 I HN -0.012 nan 8.210 nan 0.000 0.516 66 K N 6.489 126.870 120.400 -0.033 0.000 2.378 66 K HA 0.466 4.780 4.320 -0.009 0.000 0.288 66 K C -0.743 175.843 176.600 -0.023 0.000 1.057 66 K CA -0.236 56.032 56.287 -0.033 0.000 0.971 66 K CB 0.627 33.095 32.500 -0.055 0.000 0.975 66 K HN 0.745 nan 8.250 nan 0.000 0.475 67 A N 3.927 126.740 122.820 -0.012 0.000 2.330 67 A HA 0.418 4.733 4.320 -0.009 0.000 0.313 67 A C -0.765 176.825 177.584 0.011 0.000 1.124 67 A CA -0.640 51.396 52.037 -0.002 0.000 0.774 67 A CB 1.408 20.407 19.000 -0.001 0.000 1.198 67 A HN 0.656 nan 8.150 nan 0.000 0.465 68 T N 2.252 116.815 114.554 0.016 0.000 2.794 68 T HA 0.395 4.739 4.350 -0.009 0.000 0.280 68 T C -0.512 174.244 174.700 0.092 0.000 0.987 68 T CA -0.027 62.091 62.100 0.031 0.000 0.993 68 T CB 0.418 69.283 68.868 -0.004 0.000 0.939 68 T HN 0.678 nan 8.240 nan 0.000 0.449 69 H N 3.483 122.537 119.070 -0.027 0.000 2.511 69 H HA 0.555 5.105 4.556 -0.010 0.000 0.328 69 H C -0.941 174.358 175.328 -0.049 0.000 1.044 69 H CA -0.941 55.089 56.048 -0.030 0.000 1.212 69 H CB 0.622 30.370 29.762 -0.023 0.000 1.428 69 H HN 0.477 nan 8.280 nan 0.000 0.483 70 I N 5.890 126.486 120.570 0.043 0.000 2.362 70 I HA 0.173 4.338 4.170 -0.009 0.000 0.289 70 I C -0.356 175.615 176.117 -0.242 0.000 0.994 70 I CA -0.428 60.773 61.300 -0.167 0.000 1.158 70 I CB 1.409 39.304 38.000 -0.177 0.000 1.315 70 I HN 0.428 nan 8.210 nan 0.000 0.451 71 K N 8.178 128.356 120.400 -0.369 0.000 2.449 71 K HA 0.538 4.852 4.320 -0.009 0.000 0.257 71 K C -1.266 175.204 176.600 -0.216 0.000 0.989 71 K CA -0.523 55.593 56.287 -0.285 0.000 0.916 71 K CB 0.933 33.213 32.500 -0.367 0.000 1.136 71 K HN 0.589 nan 8.250 nan 0.000 0.439 72 L N 5.822 126.929 121.223 -0.193 0.000 2.357 72 L HA 0.492 4.827 4.340 -0.009 0.000 0.273 72 L C -1.862 174.954 176.870 -0.090 0.000 1.080 72 L CA -2.218 52.521 54.840 -0.169 0.000 0.803 72 L CB 1.184 43.122 42.059 -0.201 0.000 1.174 72 L HN 0.547 nan 8.230 nan 0.000 0.443 73 P HA 0.126 nan 4.420 nan 0.000 0.274 73 P C 0.033 177.320 177.300 -0.023 0.000 1.246 73 P CA -0.476 62.602 63.100 -0.036 0.000 0.795 73 P CB 0.814 32.498 31.700 -0.026 0.000 1.006 74 R N 0.040 120.531 120.500 -0.015 0.000 2.200 74 R HA -0.084 4.250 4.340 -0.009 0.000 0.234 74 R C 1.622 177.921 176.300 -0.002 0.000 1.127 74 R CA 2.032 58.128 56.100 -0.007 0.000 0.989 74 R CB -0.844 29.453 30.300 -0.005 0.000 0.869 74 R HN 0.644 nan 8.270 nan 0.000 0.459 75 T N -2.371 112.181 114.554 -0.002 0.000 3.160 75 T HA 0.027 4.372 4.350 -0.009 0.000 0.257 75 T C 0.708 175.413 174.700 0.008 0.000 1.147 75 T CA 0.038 62.140 62.100 0.003 0.000 1.064 75 T CB -0.046 68.824 68.868 0.003 0.000 0.949 75 T HN -0.086 nan 8.240 nan 0.000 0.526 76 T N 3.941 118.500 114.554 0.007 0.000 2.930 76 T HA 0.354 4.699 4.350 -0.009 0.000 0.306 76 T C 0.775 175.489 174.700 0.022 0.000 1.045 76 T CA -0.067 62.044 62.100 0.018 0.000 1.134 76 T CB 0.927 69.799 68.868 0.008 0.000 0.961 76 T HN 0.643 nan 8.240 nan 0.000 0.545 77 T N -0.279 114.294 114.554 0.031 0.000 2.912 77 T HA 0.359 4.703 4.350 -0.009 0.000 0.280 77 T C 1.246 175.969 174.700 0.038 0.000 0.989 77 T CA -0.961 61.156 62.100 0.030 0.000 0.995 77 T CB 1.385 70.269 68.868 0.027 0.000 1.077 77 T HN 0.653 nan 8.240 nan 0.000 0.531 78 E N 0.424 120.643 120.200 0.033 0.000 2.118 78 E HA -0.200 4.145 4.350 -0.009 0.000 0.195 78 E C 2.108 178.735 176.600 0.045 0.000 0.992 78 E CA 1.660 58.083 56.400 0.038 0.000 0.804 78 E CB -0.265 29.453 29.700 0.030 0.000 0.741 78 E HN 0.795 nan 8.360 nan 0.000 0.458 79 S N 0.142 115.865 115.700 0.038 0.000 2.402 79 S HA -0.176 4.289 4.470 -0.009 0.000 0.229 79 S C 1.763 176.395 174.600 0.052 0.000 1.021 79 S CA 1.159 59.382 58.200 0.037 0.000 0.974 79 S CB -0.272 62.943 63.200 0.024 0.000 0.800 79 S HN 0.321 nan 8.310 nan 0.000 0.484 80 E N 0.957 121.199 120.200 0.069 0.000 2.051 80 E HA -0.075 4.270 4.350 -0.009 0.000 0.192 80 E C 2.188 178.905 176.600 0.194 0.000 0.991 80 E CA 1.361 57.832 56.400 0.119 0.000 0.799 80 E CB -0.413 29.363 29.700 0.128 0.000 0.748 80 E HN 0.399 nan 8.360 nan 0.000 0.449 81 V N 1.488 121.486 119.914 0.140 0.000 2.407 81 V HA -0.288 3.827 4.120 -0.009 0.000 0.248 81 V C 2.332 178.516 176.094 0.151 0.000 1.055 81 V CA 1.369 63.757 62.300 0.146 0.000 1.049 81 V CB -0.388 31.484 31.823 0.082 0.000 0.662 81 V HN 0.337 nan 8.190 nan 0.000 0.455 82 M N -0.035 119.627 119.600 0.103 0.000 2.108 82 M HA -0.190 4.284 4.480 -0.009 0.000 0.261 82 M C 2.230 178.570 176.300 0.067 0.000 1.066 82 M CA 1.930 57.279 55.300 0.082 0.000 1.107 82 M CB -1.180 31.453 32.600 0.055 0.000 1.356 82 M HN 0.330 nan 8.290 nan 0.000 0.406 83 K N -0.040 120.386 120.400 0.043 0.000 2.097 83 K HA -0.153 4.161 4.320 -0.009 0.000 0.206 83 K C 1.765 178.314 176.600 -0.084 0.000 1.049 83 K CA 1.549 57.811 56.287 -0.040 0.000 0.933 83 K CB -0.544 31.900 32.500 -0.093 0.000 0.717 83 K HN 0.220 nan 8.250 nan 0.000 0.442 84 Y N 0.435 120.716 120.300 -0.032 0.000 2.181 84 Y HA -0.079 4.462 4.550 -0.015 0.000 0.288 84 Y C 1.980 177.818 175.900 -0.103 0.000 1.146 84 Y CA 1.639 59.698 58.100 -0.068 0.000 1.164 84 Y CB -0.119 38.309 38.460 -0.053 0.000 0.982 84 Y HN -0.000 nan 8.280 nan 0.000 0.515 85 I N -1.045 119.598 120.570 0.121 0.000 2.226 85 I HA -0.334 3.830 4.170 -0.009 0.000 0.245 85 I C 2.207 178.350 176.117 0.043 0.000 1.100 85 I CA 1.690 63.056 61.300 0.110 0.000 1.374 85 I CB -0.631 37.503 38.000 0.224 0.000 1.057 85 I HN 0.173 nan 8.210 nan 0.000 0.413 86 T N 0.329 114.904 114.554 0.035 0.000 2.720 86 T HA -0.188 4.156 4.350 -0.009 0.000 0.268 86 T C 2.098 176.770 174.700 -0.046 0.000 1.037 86 T CA 1.916 64.023 62.100 0.012 0.000 1.144 86 T CB -0.319 68.549 68.868 0.001 0.000 0.864 86 T HN 0.567 nan 8.240 nan 0.000 0.444 87 S N 1.639 117.281 115.700 -0.097 0.000 2.368 87 S HA -0.018 4.447 4.470 -0.009 0.000 0.225 87 S C 2.089 176.588 174.600 -0.169 0.000 1.030 87 S CA 0.917 59.039 58.200 -0.130 0.000 0.999 87 S CB -0.793 62.302 63.200 -0.175 0.000 0.844 87 S HN 0.435 nan 8.310 nan 0.000 0.459 88 L N 1.531 122.577 121.223 -0.295 0.000 2.109 88 L HA -0.036 4.299 4.340 -0.009 0.000 0.207 88 L C 2.542 179.213 176.870 -0.332 0.000 1.086 88 L CA 0.978 55.498 54.840 -0.533 0.000 0.760 88 L CB -0.732 40.527 42.059 -1.334 0.000 0.910 88 L HN 0.285 nan 8.230 nan 0.000 0.437 89 N N 0.140 118.768 118.700 -0.120 0.000 2.104 89 N HA -0.212 4.523 4.740 -0.009 0.000 0.190 89 N C 1.759 177.304 175.510 0.058 0.000 1.024 89 N CA 1.259 54.383 53.050 0.124 0.000 0.853 89 N CB -0.118 38.465 38.487 0.160 0.000 1.008 89 N HN 0.238 nan 8.380 nan 0.000 0.424 90 E N 0.507 120.707 120.200 0.000 0.000 2.435 90 E HA 0.004 4.348 4.350 -0.009 0.000 0.195 90 E C -0.417 176.176 176.600 -0.011 0.000 1.029 90 E CA 0.054 56.458 56.400 0.007 0.000 0.865 90 E CB -0.085 29.608 29.700 -0.011 0.000 0.833 90 E HN 0.180 nan 8.360 nan 0.000 0.510 91 D N -0.165 120.202 120.400 -0.055 0.000 2.344 91 D HA -0.021 4.613 4.640 -0.009 0.000 0.253 91 D C 0.616 176.869 176.300 -0.079 0.000 1.255 91 D CA 0.099 54.052 54.000 -0.078 0.000 0.894 91 D CB 0.759 41.480 40.800 -0.132 0.000 1.067 91 D HN 0.034 nan 8.370 nan 0.000 0.492 92 S N 1.380 117.064 115.700 -0.027 0.000 2.547 92 S HA -0.156 4.309 4.470 -0.009 0.000 0.235 92 S C 1.701 176.180 174.600 -0.202 0.000 0.980 92 S CA 1.020 59.224 58.200 0.007 0.000 0.941 92 S CB -0.363 62.944 63.200 0.177 0.000 0.763 92 S HN 0.551 nan 8.310 nan 0.000 0.532 93 T N -1.026 113.380 114.554 -0.247 0.000 3.067 93 T HA 0.231 4.575 4.350 -0.009 0.000 0.257 93 T C 0.462 174.762 174.700 -0.668 0.000 1.105 93 T CA -0.068 61.802 62.100 -0.383 0.000 1.104 93 T CB -0.344 68.397 68.868 -0.211 0.000 0.925 93 T HN 0.186 nan 8.240 nan 0.000 0.498 94 V N 2.206 121.804 119.914 -0.527 0.000 2.350 94 V HA 0.325 4.439 4.120 -0.009 0.000 0.276 94 V C 0.578 176.390 176.094 -0.469 0.000 1.028 94 V CA -0.653 61.382 62.300 -0.442 0.000 0.860 94 V CB 0.898 32.591 31.823 -0.217 0.000 0.990 94 V HN 0.517 nan 8.190 nan 0.000 0.453 95 H N 2.603 121.603 119.070 -0.117 0.000 2.520 95 H HA 0.427 4.979 4.556 -0.007 0.000 0.279 95 H C 1.076 176.441 175.328 0.063 0.000 0.990 95 H CA 0.675 56.691 56.048 -0.054 0.000 1.288 95 H CB 0.696 30.435 29.762 -0.038 0.000 1.446 95 H HN 0.714 nan 8.280 nan 0.000 0.538 96 G N -0.049 108.835 108.800 0.140 0.000 2.696 96 G HA2 0.478 4.433 3.960 -0.009 0.000 0.295 96 G HA3 0.478 4.433 3.960 -0.009 0.000 0.295 96 G C -1.550 173.440 174.900 0.150 0.000 1.398 96 G CA -0.788 44.345 45.100 0.055 0.000 0.920 96 G HN 0.192 nan 8.290 nan 0.000 0.492 97 F N -0.294 119.586 119.950 -0.116 0.000 2.686 97 F HA 0.870 5.394 4.527 -0.004 0.000 0.311 97 F C -1.574 174.166 175.800 -0.100 0.000 1.128 97 F CA -1.664 56.284 58.000 -0.087 0.000 0.946 97 F CB 1.491 40.460 39.000 -0.053 0.000 1.336 97 F HN 0.704 nan 8.300 nan 0.000 0.457 98 L N -0.048 121.200 121.223 0.042 0.000 2.469 98 L HA 0.916 5.250 4.340 -0.009 0.000 0.256 98 L C -1.776 175.138 176.870 0.073 0.000 1.006 98 L CA -1.225 53.569 54.840 -0.077 0.000 0.832 98 L CB 1.897 43.896 42.059 -0.101 0.000 1.421 98 L HN 0.582 nan 8.230 nan 0.000 0.410 99 V N 1.578 121.505 119.914 0.021 0.000 2.364 99 V HA 0.409 4.523 4.120 -0.009 0.000 0.272 99 V C 0.149 176.255 176.094 0.021 0.000 1.036 99 V CA -0.237 62.096 62.300 0.055 0.000 0.880 99 V CB 0.950 32.807 31.823 0.058 0.000 0.991 99 V HN 0.909 nan 8.190 nan 0.000 0.460 100 Q N 4.631 124.449 119.800 0.030 0.000 2.289 100 Q HA 0.379 4.714 4.340 -0.009 0.000 0.273 100 Q C -0.995 175.022 176.000 0.029 0.000 1.029 100 Q CA 0.563 56.380 55.803 0.023 0.000 0.896 100 Q CB 0.610 29.368 28.738 0.034 0.000 1.182 100 Q HN 0.684 nan 8.270 nan 0.000 0.385 101 L N 5.878 127.113 121.223 0.020 0.000 2.322 101 L HA 0.685 5.020 4.340 -0.009 0.000 0.269 101 L C -1.894 175.001 176.870 0.043 0.000 1.012 101 L CA -2.318 52.536 54.840 0.024 0.000 0.815 101 L CB 1.611 43.675 42.059 0.008 0.000 1.295 101 L HN 0.719 nan 8.230 nan 0.000 0.438 102 P HA 0.300 nan 4.420 nan 0.000 0.281 102 P C -0.821 176.499 177.300 0.033 0.000 1.249 102 P CA -0.580 62.539 63.100 0.033 0.000 0.810 102 P CB 0.920 32.640 31.700 0.033 0.000 1.008 103 L N 1.289 122.528 121.223 0.026 0.000 2.483 103 L HA 0.124 4.459 4.340 -0.009 0.000 0.276 103 L C 0.770 177.653 176.870 0.021 0.000 1.213 103 L CA 0.339 55.194 54.840 0.024 0.000 0.843 103 L CB -0.185 41.887 42.059 0.021 0.000 1.107 103 L HN 0.435 nan 8.230 nan 0.000 0.487 104 D N 1.842 122.253 120.400 0.017 0.000 2.438 104 D HA 0.316 4.950 4.640 -0.009 0.000 0.257 104 D C -0.830 175.475 176.300 0.008 0.000 1.148 104 D CA -0.084 53.924 54.000 0.013 0.000 0.902 104 D CB 1.106 41.914 40.800 0.013 0.000 1.062 104 D HN 0.393 nan 8.370 nan 0.000 0.518 105 S N 2.000 117.705 115.700 0.009 0.000 2.570 105 S HA 0.275 4.739 4.470 -0.009 0.000 0.286 105 S C 0.898 175.503 174.600 0.007 0.000 1.099 105 S CA -0.635 57.570 58.200 0.007 0.000 0.913 105 S CB 1.302 64.508 63.200 0.010 0.000 1.085 105 S HN 0.419 nan 8.310 nan 0.000 0.480 106 E N 2.014 122.217 120.200 0.006 0.000 2.427 106 E HA 0.026 4.370 4.350 -0.009 0.000 0.196 106 E C -0.069 176.536 176.600 0.008 0.000 1.028 106 E CA 0.344 56.747 56.400 0.006 0.000 0.864 106 E CB -0.125 29.577 29.700 0.004 0.000 0.813 106 E HN 0.420 nan 8.360 nan 0.000 0.514 107 N N 1.095 119.801 118.700 0.009 0.000 2.466 107 N HA 0.149 4.884 4.740 -0.009 0.000 0.294 107 N C -0.928 174.590 175.510 0.012 0.000 1.129 107 N CA -0.454 52.602 53.050 0.011 0.000 0.931 107 N CB 1.790 40.285 38.487 0.013 0.000 1.193 107 N HN -0.067 nan 8.380 nan 0.000 0.500 108 S N 0.995 116.702 115.700 0.012 0.000 2.510 108 S HA 0.332 4.796 4.470 -0.009 0.000 0.279 108 S C 0.339 174.948 174.600 0.015 0.000 1.284 108 S CA -0.210 57.998 58.200 0.013 0.000 1.059 108 S CB -0.095 63.111 63.200 0.012 0.000 0.901 108 S HN 0.305 nan 8.310 nan 0.000 0.491 109 I N 3.302 123.882 120.570 0.017 0.000 2.499 109 I HA 0.246 4.410 4.170 -0.009 0.000 0.288 109 I C -0.188 175.941 176.117 0.020 0.000 1.048 109 I CA -0.794 60.518 61.300 0.020 0.000 1.062 109 I CB 1.745 39.759 38.000 0.023 0.000 1.238 109 I HN 0.436 nan 8.210 nan 0.000 0.426 110 N N 4.228 122.940 118.700 0.020 0.000 2.402 110 N HA 0.079 4.814 4.740 -0.009 0.000 0.259 110 N C 0.792 176.315 175.510 0.021 0.000 1.167 110 N CA 0.376 53.437 53.050 0.019 0.000 0.949 110 N CB 0.960 39.458 38.487 0.018 0.000 1.212 110 N HN 0.578 nan 8.380 nan 0.000 0.493 111 T N 2.890 117.455 114.554 0.019 0.000 2.746 111 T HA -0.115 4.230 4.350 -0.009 0.000 0.267 111 T C 1.333 176.043 174.700 0.017 0.000 1.039 111 T CA 1.134 63.245 62.100 0.019 0.000 1.142 111 T CB 0.079 68.957 68.868 0.015 0.000 0.866 111 T HN 0.575 nan 8.240 nan 0.000 0.444 112 E N 0.973 121.182 120.200 0.014 0.000 2.118 112 E HA -0.164 4.181 4.350 -0.009 0.000 0.195 112 E C 2.267 178.877 176.600 0.016 0.000 0.992 112 E CA 1.060 57.468 56.400 0.012 0.000 0.804 112 E CB -0.131 29.575 29.700 0.011 0.000 0.741 112 E HN 0.633 nan 8.360 nan 0.000 0.458 113 E N 0.325 120.537 120.200 0.020 0.000 2.152 113 E HA -0.102 4.242 4.350 -0.009 0.000 0.192 113 E C 2.212 178.831 176.600 0.032 0.000 0.983 113 E CA 0.528 56.943 56.400 0.024 0.000 0.818 113 E CB 0.174 29.889 29.700 0.025 0.000 0.758 113 E HN 0.037 nan 8.360 nan 0.000 0.467 114 V N 1.662 121.596 119.914 0.035 0.000 2.307 114 V HA -0.239 3.875 4.120 -0.009 0.000 0.245 114 V C 2.199 178.320 176.094 0.046 0.000 1.045 114 V CA 1.196 63.525 62.300 0.049 0.000 1.024 114 V CB -0.262 31.590 31.823 0.048 0.000 0.651 114 V HN 0.295 nan 8.190 nan 0.000 0.449 115 I N 0.546 121.130 120.570 0.024 0.000 2.286 115 I HA -0.167 3.998 4.170 -0.009 0.000 0.248 115 I C 2.004 178.120 176.117 -0.002 0.000 1.115 115 I CA 1.493 62.793 61.300 0.001 0.000 1.392 115 I CB -1.281 36.713 38.000 -0.010 0.000 1.065 115 I HN 0.411 nan 8.210 nan 0.000 0.418 116 N N 0.925 119.633 118.700 0.012 0.000 2.521 116 N HA 0.038 4.773 4.740 -0.009 0.000 0.188 116 N C 1.604 177.131 175.510 0.028 0.000 1.146 116 N CA 0.654 53.713 53.050 0.014 0.000 0.893 116 N CB 0.424 38.920 38.487 0.016 0.000 0.975 116 N HN 0.280 nan 8.380 nan 0.000 0.451 117 A N 0.434 123.280 122.820 0.043 0.000 2.169 117 A HA 0.147 4.461 4.320 -0.009 0.000 0.212 117 A C 1.069 178.707 177.584 0.091 0.000 1.153 117 A CA -0.101 51.976 52.037 0.067 0.000 0.756 117 A CB 0.010 19.059 19.000 0.081 0.000 0.813 117 A HN 0.122 nan 8.150 nan 0.000 0.471 118 I N 1.263 121.865 120.570 0.054 0.000 2.588 118 I HA 0.183 4.348 4.170 -0.009 0.000 0.283 118 I C 0.940 177.064 176.117 0.011 0.000 1.119 118 I CA -0.427 60.880 61.300 0.011 0.000 1.419 118 I CB 1.082 38.938 38.000 -0.240 0.000 1.394 118 I HN 0.267 nan 8.210 nan 0.000 0.562 119 A N 8.637 131.507 122.820 0.085 0.000 2.488 119 A HA 0.238 4.553 4.320 -0.009 0.000 0.249 119 A C -1.609 176.008 177.584 0.055 0.000 1.083 119 A CA -1.021 51.072 52.037 0.093 0.000 0.768 119 A CB -0.141 18.955 19.000 0.160 0.000 1.017 119 A HN 0.554 nan 8.150 nan 0.000 0.496 120 P HA -0.192 nan 4.420 nan 0.000 0.219 120 P C 1.333 178.768 177.300 0.226 0.000 1.146 120 P CA 1.461 64.627 63.100 0.109 0.000 0.808 120 P CB 0.171 31.923 31.700 0.087 0.000 0.779 121 E N 0.806 121.134 120.200 0.213 0.000 2.409 121 E HA -0.161 4.183 4.350 -0.009 0.000 0.198 121 E C 0.865 177.712 176.600 0.410 0.000 1.024 121 E CA 1.096 57.677 56.400 0.302 0.000 0.861 121 E CB -0.333 29.494 29.700 0.211 0.000 0.788 121 E HN 0.273 nan 8.360 nan 0.000 0.521 122 K N 0.731 121.250 120.400 0.199 0.000 2.413 122 K HA 0.072 4.387 4.320 -0.009 0.000 0.204 122 K C -0.216 176.128 176.600 -0.426 0.000 1.041 122 K CA -0.019 56.270 56.287 0.005 0.000 1.082 122 K CB 0.498 33.079 32.500 0.134 0.000 0.871 122 K HN -0.076 nan 8.250 nan 0.000 0.535 123 D N 2.114 122.257 120.400 -0.428 0.000 2.551 123 D HA -0.015 4.619 4.640 -0.009 0.000 0.223 123 D C 1.224 176.973 176.300 -0.919 0.000 1.144 123 D CA -0.253 53.418 54.000 -0.548 0.000 1.025 123 D CB 0.640 41.315 40.800 -0.208 0.000 1.085 123 D HN -0.012 nan 8.370 nan 0.000 0.506 124 V N 0.289 119.634 119.914 -0.948 0.000 2.759 124 V HA -0.072 4.043 4.120 -0.009 0.000 0.256 124 V C 1.412 177.262 176.094 -0.406 0.000 1.080 124 V CA 1.160 62.920 62.300 -0.900 0.000 1.101 124 V CB -0.210 31.308 31.823 -0.508 0.000 0.698 124 V HN 0.198 nan 8.190 nan 0.000 0.477 125 D N 1.050 121.272 120.400 -0.298 0.000 2.347 125 D HA 0.172 4.807 4.640 -0.009 0.000 0.213 125 D C 1.930 178.180 176.300 -0.084 0.000 0.985 125 D CA 1.240 55.150 54.000 -0.150 0.000 0.879 125 D CB 0.214 40.935 40.800 -0.130 0.000 0.919 125 D HN 0.728 nan 8.370 nan 0.000 0.526 126 G N 0.677 109.430 108.800 -0.078 0.000 2.153 126 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.252 126 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.252 126 G C 0.861 175.772 174.900 0.019 0.000 0.994 126 G CA 0.446 45.569 45.100 0.038 0.000 0.698 126 G HN 0.422 nan 8.290 nan 0.000 0.521 127 L N 1.255 122.464 121.223 -0.024 0.000 2.640 127 L HA 0.214 4.548 4.340 -0.009 0.000 0.230 127 L C 1.861 178.725 176.870 -0.010 0.000 1.123 127 L CA 0.462 55.295 54.840 -0.011 0.000 0.900 127 L CB -0.161 41.883 42.059 -0.025 0.000 1.146 127 L HN 0.447 nan 8.230 nan 0.000 0.484 128 T N -3.602 110.942 114.554 -0.016 0.000 2.903 128 T HA 0.029 4.373 4.350 -0.009 0.000 0.314 128 T C 1.358 176.065 174.700 0.013 0.000 1.078 128 T CA -0.172 61.925 62.100 -0.006 0.000 1.114 128 T CB 1.386 70.250 68.868 -0.007 0.000 0.987 128 T HN 0.032 nan 8.240 nan 0.000 0.548 129 S N 1.159 116.867 115.700 0.013 0.000 2.382 129 S HA -0.051 4.413 4.470 -0.009 0.000 0.228 129 S C 1.958 176.571 174.600 0.022 0.000 1.027 129 S CA 0.899 59.110 58.200 0.018 0.000 0.991 129 S CB -0.584 62.626 63.200 0.016 0.000 0.823 129 S HN 0.686 nan 8.310 nan 0.000 0.469 130 I N 1.822 122.406 120.570 0.023 0.000 2.179 130 I HA -0.232 3.932 4.170 -0.009 0.000 0.242 130 I C 2.419 178.553 176.117 0.028 0.000 1.088 130 I CA 1.304 62.618 61.300 0.024 0.000 1.357 130 I CB -0.413 37.603 38.000 0.026 0.000 1.051 130 I HN 0.286 nan 8.210 nan 0.000 0.409 131 N N 0.894 119.620 118.700 0.044 0.000 2.142 131 N HA -0.144 4.591 4.740 -0.009 0.000 0.186 131 N C 1.804 177.341 175.510 0.045 0.000 1.023 131 N CA 1.489 54.575 53.050 0.059 0.000 0.852 131 N CB -0.075 38.477 38.487 0.108 0.000 0.998 131 N HN 0.321 nan 8.380 nan 0.000 0.424 132 A N -0.297 122.549 122.820 0.043 0.000 1.933 132 A HA 0.016 4.330 4.320 -0.009 0.000 0.218 132 A C 2.283 179.894 177.584 0.046 0.000 1.175 132 A CA 1.737 53.803 52.037 0.047 0.000 0.628 132 A CB -1.390 17.635 19.000 0.042 0.000 0.814 132 A HN 0.447 nan 8.150 nan 0.000 0.444 133 G N -0.665 108.154 108.800 0.032 0.000 2.408 133 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.217 133 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.217 133 G C 1.786 176.688 174.900 0.004 0.000 1.150 133 G CA 0.865 45.981 45.100 0.026 0.000 0.776 133 G HN 0.573 nan 8.290 nan 0.000 0.542 134 R N -0.678 119.813 120.500 -0.014 0.000 2.062 134 R HA 0.060 4.395 4.340 -0.009 0.000 0.229 134 R C 2.445 178.695 176.300 -0.083 0.000 1.128 134 R CA 1.032 57.096 56.100 -0.059 0.000 0.960 134 R CB -0.606 29.659 30.300 -0.058 0.000 0.855 134 R HN 0.346 nan 8.270 nan 0.000 0.432 135 L N 1.036 122.241 121.223 -0.030 0.000 2.042 135 L HA -0.093 4.241 4.340 -0.009 0.000 0.210 135 L C 2.130 179.033 176.870 0.055 0.000 1.076 135 L CA 2.010 56.846 54.840 -0.007 0.000 0.749 135 L CB -0.706 41.385 42.059 0.053 0.000 0.893 135 L HN 0.152 nan 8.230 nan 0.000 0.432 136 A N -1.006 121.882 122.820 0.113 0.000 2.121 136 A HA -0.082 4.232 4.320 -0.009 0.000 0.218 136 A C 1.861 179.617 177.584 0.286 0.000 1.154 136 A CA 1.018 53.201 52.037 0.242 0.000 0.679 136 A CB -0.392 18.715 19.000 0.178 0.000 0.795 136 A HN 0.466 nan 8.150 nan 0.000 0.458 137 R N -1.442 119.073 120.500 0.026 0.000 2.509 137 R HA 0.251 4.585 4.340 -0.009 0.000 0.300 137 R C 0.947 176.844 176.300 -0.671 0.000 0.985 137 R CA 0.575 56.620 56.100 -0.092 0.000 1.092 137 R CB -0.237 30.034 30.300 -0.049 0.000 1.237 137 R HN 0.769 nan 8.270 nan 0.000 0.546 138 G N 1.481 109.598 108.800 -1.139 0.000 2.131 138 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.223 138 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.223 138 G C -0.412 174.023 174.900 -0.774 0.000 0.990 138 G CA -0.136 43.901 45.100 -1.771 0.000 0.671 138 G HN 0.217 nan 8.290 nan 0.000 0.521 139 D N 1.203 121.331 120.400 -0.453 0.000 2.845 139 D HA 0.264 4.899 4.640 -0.009 0.000 0.235 139 D C 1.878 178.054 176.300 -0.205 0.000 1.158 139 D CA -0.481 53.355 54.000 -0.274 0.000 0.990 139 D CB 0.303 40.986 40.800 -0.194 0.000 1.094 139 D HN 0.169 nan 8.370 nan 0.000 0.486 140 L N 1.246 122.355 121.223 -0.191 0.000 2.395 140 L HA -0.093 4.241 4.340 -0.009 0.000 0.218 140 L C 2.031 178.839 176.870 -0.103 0.000 1.130 140 L CA 0.804 55.577 54.840 -0.112 0.000 0.826 140 L CB -0.536 41.488 42.059 -0.058 0.000 0.941 140 L HN 0.291 nan 8.230 nan 0.000 0.451 141 N N 0.544 119.177 118.700 -0.112 0.000 2.309 141 N HA -0.179 4.555 4.740 -0.009 0.000 0.182 141 N C 0.742 176.180 175.510 -0.120 0.000 1.018 141 N CA 1.586 54.578 53.050 -0.097 0.000 0.876 141 N CB -0.100 38.335 38.487 -0.087 0.000 0.972 141 N HN 0.462 nan 8.380 nan 0.000 0.434 142 D N -0.655 119.654 120.400 -0.153 0.000 2.516 142 D HA 0.049 4.683 4.640 -0.009 0.000 0.241 142 D C 0.807 176.918 176.300 -0.315 0.000 1.246 142 D CA -0.506 53.369 54.000 -0.208 0.000 0.808 142 D CB -1.049 39.654 40.800 -0.162 0.000 1.147 142 D HN 0.399 nan 8.370 nan 0.000 0.527 143 C N -0.267 118.875 119.300 -0.262 0.000 2.640 143 C HA 0.721 5.176 4.460 -0.009 0.000 0.330 143 C C 0.438 175.182 174.990 -0.409 0.000 1.416 143 C CA -0.991 57.867 59.018 -0.266 0.000 2.396 143 C CB -0.526 27.148 27.740 -0.111 0.000 2.330 143 C HN 0.022 nan 8.230 nan 0.000 0.704 144 F N 0.345 120.288 119.950 -0.013 0.000 2.425 144 F HA 0.684 5.206 4.527 -0.009 0.000 0.331 144 F C 0.534 176.330 175.800 -0.007 0.000 1.085 144 F CA -0.901 57.093 58.000 -0.010 0.000 1.028 144 F CB 0.905 39.894 39.000 -0.019 0.000 1.177 144 F HN 0.391 nan 8.300 nan 0.000 0.487 145 I N 4.073 124.762 120.570 0.198 0.000 2.354 145 I HA 0.329 4.494 4.170 -0.009 0.000 0.292 145 I C -2.347 173.827 176.117 0.095 0.000 0.989 145 I CA -2.296 59.070 61.300 0.111 0.000 1.188 145 I CB 1.581 39.627 38.000 0.077 0.000 1.342 145 I HN 0.282 nan 8.210 nan 0.000 0.457 146 P HA -0.076 nan 4.420 nan 0.000 0.264 146 P C 0.861 178.175 177.300 0.022 0.000 1.179 146 P CA -0.211 62.907 63.100 0.030 0.000 0.763 146 P CB 0.373 32.086 31.700 0.022 0.000 0.806 147 C N 0.635 119.937 119.300 0.002 0.000 2.425 147 C HA -0.138 4.317 4.460 -0.009 0.000 0.277 147 C C 2.228 177.217 174.990 -0.000 0.000 1.280 147 C CA 1.603 60.622 59.018 0.000 0.000 1.744 147 C CB -2.025 25.703 27.740 -0.019 0.000 1.989 147 C HN 0.491 nan 8.230 nan 0.000 0.491 148 T N 2.941 117.491 114.554 -0.007 0.000 2.701 148 T HA -0.033 4.311 4.350 -0.009 0.000 0.263 148 T C -0.057 174.648 174.700 0.008 0.000 1.040 148 T CA 2.465 64.562 62.100 -0.006 0.000 1.147 148 T CB -1.349 67.511 68.868 -0.014 0.000 0.865 148 T HN 0.515 nan 8.240 nan 0.000 0.426 149 P HA -0.070 nan 4.420 nan 0.000 0.218 149 P C 1.363 178.678 177.300 0.025 0.000 1.149 149 P CA 1.243 64.358 63.100 0.026 0.000 0.817 149 P CB 0.001 31.724 31.700 0.038 0.000 0.785 150 K N 0.048 120.464 120.400 0.027 0.000 2.097 150 K HA -0.082 4.233 4.320 -0.009 0.000 0.206 150 K C 2.298 178.909 176.600 0.019 0.000 1.049 150 K CA 1.732 58.036 56.287 0.028 0.000 0.933 150 K CB -0.847 31.674 32.500 0.036 0.000 0.717 150 K HN 0.097 nan 8.250 nan 0.000 0.442 151 G N 0.097 108.905 108.800 0.014 0.000 2.430 151 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.216 151 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.216 151 G C 1.553 176.458 174.900 0.008 0.000 1.146 151 G CA 0.622 45.728 45.100 0.009 0.000 0.793 151 G HN 0.366 nan 8.290 nan 0.000 0.537 152 C N -0.027 119.279 119.300 0.010 0.000 2.432 152 C HA -0.011 4.444 4.460 -0.009 0.000 0.277 152 C C 2.705 177.698 174.990 0.005 0.000 1.249 152 C CA 0.788 59.813 59.018 0.011 0.000 1.725 152 C CB -0.924 26.826 27.740 0.016 0.000 2.028 152 C HN 0.447 nan 8.230 nan 0.000 0.477 153 L N 1.427 122.654 121.223 0.006 0.000 2.046 153 L HA -0.124 4.211 4.340 -0.009 0.000 0.208 153 L C 2.485 179.349 176.870 -0.010 0.000 1.077 153 L CA 2.268 57.107 54.840 -0.002 0.000 0.747 153 L CB -0.792 41.271 42.059 0.006 0.000 0.896 153 L HN 0.317 nan 8.230 nan 0.000 0.432 154 E N -0.500 119.697 120.200 -0.005 0.000 2.118 154 E HA -0.222 4.122 4.350 -0.009 0.000 0.195 154 E C 2.113 178.701 176.600 -0.020 0.000 0.992 154 E CA 1.651 58.045 56.400 -0.010 0.000 0.804 154 E CB -0.355 29.345 29.700 -0.000 0.000 0.741 154 E HN 0.581 nan 8.360 nan 0.000 0.458 155 L N -0.095 121.119 121.223 -0.015 0.000 2.056 155 L HA -0.118 4.217 4.340 -0.009 0.000 0.207 155 L C 2.447 179.284 176.870 -0.054 0.000 1.078 155 L CA 0.930 55.758 54.840 -0.020 0.000 0.749 155 L CB -0.362 41.698 42.059 0.002 0.000 0.901 155 L HN 0.220 nan 8.230 nan 0.000 0.433 156 I N -0.085 120.454 120.570 -0.051 0.000 2.163 156 I HA -0.318 3.847 4.170 -0.009 0.000 0.243 156 I C 2.436 178.481 176.117 -0.120 0.000 1.085 156 I CA 1.501 62.752 61.300 -0.083 0.000 1.347 156 I CB -0.273 37.698 38.000 -0.049 0.000 1.044 156 I HN 0.208 nan 8.210 nan 0.000 0.408 157 K N 0.317 120.667 120.400 -0.083 0.000 2.283 157 K HA -0.129 4.186 4.320 -0.009 0.000 0.202 157 K C 1.792 178.328 176.600 -0.106 0.000 1.048 157 K CA 0.761 56.998 56.287 -0.083 0.000 0.948 157 K CB -0.054 32.417 32.500 -0.048 0.000 0.742 157 K HN 0.265 nan 8.250 nan 0.000 0.458 158 E N 0.322 120.458 120.200 -0.107 0.000 2.338 158 E HA -0.107 4.237 4.350 -0.009 0.000 0.197 158 E C 1.918 178.404 176.600 -0.191 0.000 1.007 158 E CA 1.280 57.619 56.400 -0.103 0.000 0.849 158 E CB -0.096 29.569 29.700 -0.059 0.000 0.774 158 E HN 0.457 nan 8.360 nan 0.000 0.506 159 T N -2.776 111.558 114.554 -0.366 0.000 2.995 159 T HA 0.018 4.362 4.350 -0.009 0.000 0.269 159 T C 1.699 176.135 174.700 -0.440 0.000 1.091 159 T CA 1.180 62.811 62.100 -0.782 0.000 1.128 159 T CB -0.071 68.054 68.868 -1.238 0.000 0.891 159 T HN 0.235 nan 8.240 nan 0.000 0.492 160 G N 0.467 109.127 108.800 -0.232 0.000 2.179 160 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.260 160 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.260 160 G C 0.092 174.935 174.900 -0.094 0.000 0.977 160 G CA 0.064 45.094 45.100 -0.116 0.000 0.641 160 G HN 0.805 nan 8.290 nan 0.000 0.533 161 V N 2.175 122.007 119.914 -0.138 0.000 2.406 161 V HA 0.422 4.536 4.120 -0.009 0.000 0.272 161 V C -1.310 174.750 176.094 -0.056 0.000 1.043 161 V CA -1.509 60.750 62.300 -0.070 0.000 0.915 161 V CB 1.154 32.942 31.823 -0.059 0.000 0.988 161 V HN 0.145 nan 8.190 nan 0.000 0.466 162 P HA 0.189 nan 4.420 nan 0.000 0.265 162 P C 0.804 178.088 177.300 -0.026 0.000 1.193 162 P CA 0.138 63.222 63.100 -0.026 0.000 0.765 162 P CB 0.704 32.395 31.700 -0.015 0.000 0.823 163 I N 1.235 121.787 120.570 -0.030 0.000 2.584 163 I HA -0.046 4.118 4.170 -0.009 0.000 0.255 163 I C 1.176 177.273 176.117 -0.035 0.000 1.145 163 I CA 0.316 61.596 61.300 -0.033 0.000 1.462 163 I CB -0.356 37.621 38.000 -0.038 0.000 1.102 163 I HN 0.341 nan 8.210 nan 0.000 0.433 164 A N 0.974 123.776 122.820 -0.030 0.000 2.546 164 A HA 0.339 4.654 4.320 -0.009 0.000 0.243 164 A C 1.463 179.030 177.584 -0.029 0.000 1.063 164 A CA 0.759 52.776 52.037 -0.033 0.000 0.757 164 A CB -0.493 18.494 19.000 -0.021 0.000 0.991 164 A HN 0.725 nan 8.150 nan 0.000 0.503 165 G N 1.977 110.753 108.800 -0.040 0.000 2.205 165 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.261 165 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.261 165 G C 0.520 175.409 174.900 -0.019 0.000 0.980 165 G CA 0.612 45.694 45.100 -0.029 0.000 0.632 165 G HN 0.920 nan 8.290 nan 0.000 0.533 166 R N -0.016 120.472 120.500 -0.021 0.000 2.531 166 R HA 0.429 4.764 4.340 -0.009 0.000 0.273 166 R C -0.130 176.164 176.300 -0.010 0.000 1.070 166 R CA -0.546 55.557 56.100 0.006 0.000 1.112 166 R CB 0.522 30.827 30.300 0.008 0.000 1.049 166 R HN 0.442 nan 8.270 nan 0.000 0.508 167 H N 0.330 119.391 119.070 -0.014 0.000 2.652 167 H HA 0.341 4.892 4.556 -0.009 0.000 0.298 167 H C -0.927 174.396 175.328 -0.008 0.000 1.076 167 H CA -0.156 55.883 56.048 -0.014 0.000 1.360 167 H CB 0.819 30.576 29.762 -0.009 0.000 1.421 167 H HN 0.652 nan 8.280 nan 0.000 0.464 168 A N 4.887 127.671 122.820 -0.060 0.000 2.330 168 A HA 0.567 4.881 4.320 -0.009 0.000 0.327 168 A C -1.023 176.622 177.584 0.102 0.000 1.155 168 A CA -0.692 51.366 52.037 0.034 0.000 0.803 168 A CB 1.079 20.051 19.000 -0.046 0.000 1.208 168 A HN 0.540 nan 8.150 nan 0.000 0.477 169 V N 2.913 122.908 119.914 0.136 0.000 2.495 169 V HA 0.463 4.578 4.120 -0.009 0.000 0.298 169 V C -0.443 175.707 176.094 0.092 0.000 1.031 169 V CA -0.471 61.908 62.300 0.132 0.000 0.871 169 V CB 1.638 33.541 31.823 0.133 0.000 0.988 169 V HN 0.654 nan 8.190 nan 0.000 0.432 170 V N 5.492 125.459 119.914 0.089 0.000 2.448 170 V HA 0.459 4.573 4.120 -0.009 0.000 0.295 170 V C -0.283 175.858 176.094 0.078 0.000 1.025 170 V CA -0.608 61.742 62.300 0.083 0.000 0.859 170 V CB 2.053 33.934 31.823 0.096 0.000 0.988 170 V HN 0.610 nan 8.190 nan 0.000 0.431 171 V N 4.168 124.127 119.914 0.076 0.000 2.328 171 V HA 0.926 5.040 4.120 -0.009 0.000 0.278 171 V C 0.544 176.681 176.094 0.072 0.000 1.021 171 V CA 0.290 62.634 62.300 0.073 0.000 0.838 171 V CB 0.565 32.442 31.823 0.090 0.000 0.999 171 V HN 1.298 nan 8.190 nan 0.000 0.447 172 G N 4.849 113.698 108.800 0.082 0.000 2.592 172 G HA2 0.073 4.028 3.960 -0.009 0.000 0.685 172 G HA3 0.073 4.028 3.960 -0.009 0.000 0.685 172 G C -0.420 174.529 174.900 0.081 0.000 1.278 172 G CA -0.322 44.826 45.100 0.081 0.000 0.822 172 G HN 1.083 nan 8.290 nan 0.000 0.652 173 R N -0.359 120.183 120.500 0.070 0.000 2.599 173 R HA 0.514 4.848 4.340 -0.009 0.000 0.451 173 R C 0.777 177.095 176.300 0.029 0.000 0.988 173 R CA 0.300 56.430 56.100 0.050 0.000 1.085 173 R CB -0.047 30.281 30.300 0.048 0.000 1.452 173 R HN 1.247 nan 8.270 nan 0.000 0.596 174 S N 0.434 116.153 115.700 0.031 0.000 2.600 174 S HA 0.171 4.635 4.470 -0.009 0.000 0.265 174 S C 0.835 175.447 174.600 0.020 0.000 1.325 174 S CA -0.598 57.614 58.200 0.019 0.000 1.002 174 S CB 1.534 64.744 63.200 0.017 0.000 0.921 174 S HN 0.377 nan 8.310 nan 0.000 0.554 175 K N 0.183 120.592 120.400 0.014 0.000 2.147 175 K HA -0.017 4.297 4.320 -0.009 0.000 0.205 175 K C 1.626 178.236 176.600 0.017 0.000 1.049 175 K CA 1.075 57.371 56.287 0.016 0.000 0.936 175 K CB -0.307 32.199 32.500 0.009 0.000 0.722 175 K HN 0.531 nan 8.250 nan 0.000 0.446 176 I N 0.106 120.682 120.570 0.010 0.000 2.500 176 I HA -0.120 4.044 4.170 -0.009 0.000 0.252 176 I C 1.879 178.002 176.117 0.011 0.000 1.142 176 I CA 1.203 62.505 61.300 0.003 0.000 1.451 176 I CB -0.316 37.678 38.000 -0.011 0.000 1.093 176 I HN -0.080 nan 8.210 nan 0.000 0.430 177 V N -0.531 119.394 119.914 0.019 0.000 3.658 177 V HA 0.308 4.422 4.120 -0.009 0.000 0.197 177 V C 2.268 178.387 176.094 0.042 0.000 1.295 177 V CA 0.876 63.191 62.300 0.025 0.000 1.298 177 V CB -0.800 31.033 31.823 0.017 0.000 1.347 177 V HN 0.236 nan 8.190 nan 0.000 0.548 178 G N 0.330 109.158 108.800 0.046 0.000 2.418 178 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.217 178 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.217 178 G C 1.669 176.619 174.900 0.083 0.000 1.158 178 G CA 1.506 46.643 45.100 0.063 0.000 0.771 178 G HN 0.609 nan 8.290 nan 0.000 0.545 179 A N 1.659 124.519 122.820 0.068 0.000 1.855 179 A HA 0.055 4.370 4.320 -0.009 0.000 0.215 179 A C 0.914 178.576 177.584 0.131 0.000 1.191 179 A CA 1.991 54.076 52.037 0.080 0.000 0.613 179 A CB -1.129 17.897 19.000 0.043 0.000 0.829 179 A HN 0.402 nan 8.150 nan 0.000 0.442 180 P HA -0.152 nan 4.420 nan 0.000 0.218 180 P C 1.583 178.948 177.300 0.108 0.000 1.149 180 P CA 1.491 64.658 63.100 0.110 0.000 0.817 180 P CB -0.185 31.561 31.700 0.078 0.000 0.785 181 M N -0.433 119.223 119.600 0.094 0.000 2.132 181 M HA -0.165 4.310 4.480 -0.009 0.000 0.263 181 M C 2.410 178.756 176.300 0.076 0.000 1.065 181 M CA 1.630 56.974 55.300 0.073 0.000 1.122 181 M CB -1.460 31.179 32.600 0.065 0.000 1.365 181 M HN -0.044 nan 8.290 nan 0.000 0.411 182 H N -0.289 118.794 119.070 0.021 0.000 2.353 182 H HA -0.185 4.365 4.556 -0.009 0.000 0.298 182 H C 1.076 176.397 175.328 -0.012 0.000 1.103 182 H CA 2.298 58.344 56.048 -0.003 0.000 1.293 182 H CB -0.279 29.485 29.762 0.004 0.000 1.372 182 H HN 0.385 nan 8.280 nan 0.000 0.501 183 D N 0.793 121.205 120.400 0.021 0.000 2.144 183 D HA -0.084 4.550 4.640 -0.009 0.000 0.200 183 D C 2.713 179.056 176.300 0.072 0.000 0.978 183 D CA 0.634 54.666 54.000 0.053 0.000 0.833 183 D CB -0.276 40.693 40.800 0.282 0.000 0.961 183 D HN 0.395 nan 8.370 nan 0.000 0.470 184 L N 0.194 121.453 121.223 0.060 0.000 2.046 184 L HA -0.130 4.204 4.340 -0.009 0.000 0.208 184 L C 2.498 179.355 176.870 -0.022 0.000 1.077 184 L CA 0.731 55.604 54.840 0.056 0.000 0.747 184 L CB -0.335 41.748 42.059 0.040 0.000 0.896 184 L HN 0.026 nan 8.230 nan 0.000 0.432 185 L N -0.931 120.230 121.223 -0.102 0.000 2.156 185 L HA -0.196 4.138 4.340 -0.009 0.000 0.208 185 L C 2.477 179.200 176.870 -0.245 0.000 1.095 185 L CA 0.487 55.242 54.840 -0.142 0.000 0.770 185 L CB -0.340 41.638 42.059 -0.134 0.000 0.914 185 L HN 0.229 nan 8.230 nan 0.000 0.439 186 L N -0.721 120.235 121.223 -0.444 0.000 2.017 186 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 186 L C 1.822 178.316 176.870 -0.627 0.000 1.073 186 L CA 1.909 56.343 54.840 -0.677 0.000 0.745 186 L CB -0.557 40.850 42.059 -1.087 0.000 0.894 186 L HN 0.194 nan 8.230 nan 0.000 0.432 187 W N -0.555 120.669 121.300 -0.126 0.000 3.180 187 W HA 0.092 4.747 4.660 -0.009 0.000 0.254 187 W C 1.685 178.165 176.519 -0.065 0.000 1.318 187 W CA -0.148 57.149 57.345 -0.080 0.000 1.608 187 W CB -0.194 29.227 29.460 -0.064 0.000 1.124 187 W HN 0.173 nan 8.180 nan 0.000 0.694 188 N N 1.066 119.796 118.700 0.050 0.000 2.268 188 N HA -0.045 4.690 4.740 -0.009 0.000 0.204 188 N C -0.032 175.458 175.510 -0.034 0.000 1.124 188 N CA 0.377 53.435 53.050 0.015 0.000 0.838 188 N CB -0.043 38.440 38.487 -0.006 0.000 0.994 188 N HN 0.098 nan 8.380 nan 0.000 0.489 189 N N -0.294 118.357 118.700 -0.080 0.000 2.882 189 N HA -0.141 4.593 4.740 -0.009 0.000 0.249 189 N C -0.223 175.214 175.510 -0.123 0.000 1.079 189 N CA 0.703 53.691 53.050 -0.102 0.000 0.800 189 N CB -1.533 36.928 38.487 -0.044 0.000 1.124 189 N HN 0.304 nan 8.380 nan 0.000 0.557 190 A N -0.079 122.651 122.820 -0.149 0.000 2.366 190 A HA 0.519 4.833 4.320 -0.009 0.000 0.249 190 A C 0.643 178.090 177.584 -0.229 0.000 1.084 190 A CA 0.386 52.326 52.037 -0.162 0.000 0.794 190 A CB 0.398 19.304 19.000 -0.156 0.000 1.034 190 A HN 0.144 nan 8.150 nan 0.000 0.491 191 T N 1.628 116.026 114.554 -0.260 0.000 2.729 191 T HA 0.466 4.810 4.350 -0.009 0.000 0.296 191 T C -0.278 174.118 174.700 -0.507 0.000 0.928 191 T CA -0.044 61.853 62.100 -0.339 0.000 1.045 191 T CB 0.219 68.899 68.868 -0.313 0.000 0.902 191 T HN 0.415 nan 8.240 nan 0.000 0.500 192 V N 3.981 123.688 119.914 -0.345 0.000 2.555 192 V HA 0.513 4.627 4.120 -0.009 0.000 0.302 192 V C 0.281 176.330 176.094 -0.076 0.000 1.038 192 V CA -0.828 61.335 62.300 -0.228 0.000 0.887 192 V CB 2.182 33.920 31.823 -0.141 0.000 0.991 192 V HN 0.859 nan 8.190 nan 0.000 0.434 193 T N 2.760 117.330 114.554 0.027 0.000 2.779 193 T HA 0.441 4.786 4.350 -0.009 0.000 0.280 193 T C -0.078 174.685 174.700 0.105 0.000 0.987 193 T CA -0.281 61.895 62.100 0.127 0.000 0.966 193 T CB 1.325 70.345 68.868 0.253 0.000 0.933 193 T HN 0.688 nan 8.240 nan 0.000 0.442 194 T N 2.993 117.595 114.554 0.079 0.000 2.794 194 T HA 0.511 4.855 4.350 -0.009 0.000 0.280 194 T C -0.155 174.559 174.700 0.023 0.000 0.987 194 T CA -0.412 61.727 62.100 0.066 0.000 0.993 194 T CB 0.278 69.165 68.868 0.031 0.000 0.939 194 T HN 0.687 nan 8.240 nan 0.000 0.449 195 C N 3.053 122.352 119.300 -0.002 0.000 2.719 195 C HA 0.956 5.410 4.460 -0.009 0.000 0.327 195 C C -0.090 174.834 174.990 -0.111 0.000 1.238 195 C CA -0.673 58.247 59.018 -0.163 0.000 1.727 195 C CB 0.946 28.628 27.740 -0.097 0.000 2.256 195 C HN 1.209 nan 8.230 nan 0.000 0.489 196 H N -2.204 116.880 119.070 0.023 0.000 3.001 196 H HA 0.374 4.924 4.556 -0.009 0.000 0.266 196 H C 0.661 176.000 175.328 0.019 0.000 1.532 196 H CA 0.090 56.150 56.048 0.020 0.000 1.187 196 H CB -0.134 29.632 29.762 0.007 0.000 1.881 196 H HN 0.382 nan 8.280 nan 0.000 0.643 197 S N -0.805 115.054 115.700 0.266 0.000 2.507 197 S HA -0.068 4.396 4.470 -0.009 0.000 0.235 197 S C 0.709 175.405 174.600 0.160 0.000 0.988 197 S CA 0.735 59.027 58.200 0.154 0.000 0.944 197 S CB -0.286 62.980 63.200 0.109 0.000 0.762 197 S HN 0.496 nan 8.310 nan 0.000 0.526 198 K N 1.414 122.023 120.400 0.348 0.000 2.373 198 K HA 0.223 4.538 4.320 -0.009 0.000 0.202 198 K C -0.111 176.511 176.600 0.037 0.000 1.025 198 K CA 0.032 56.440 56.287 0.201 0.000 1.115 198 K CB 0.198 32.847 32.500 0.248 0.000 0.858 198 K HN 0.292 nan 8.250 nan 0.000 0.525 199 T N 2.176 116.627 114.554 -0.172 0.000 2.888 199 T HA 0.264 4.609 4.350 -0.009 0.000 0.301 199 T C 0.220 174.829 174.700 -0.151 0.000 1.001 199 T CA -0.121 61.836 62.100 -0.238 0.000 1.147 199 T CB 0.960 69.635 68.868 -0.323 0.000 0.931 199 T HN 0.203 nan 8.240 nan 0.000 0.541 200 A N 2.846 125.575 122.820 -0.152 0.000 2.293 200 A HA 0.536 4.851 4.320 -0.009 0.000 0.302 200 A C 0.191 177.636 177.584 -0.232 0.000 1.119 200 A CA -0.678 51.203 52.037 -0.259 0.000 0.823 200 A CB -0.265 18.565 19.000 -0.283 0.000 1.097 200 A HN 1.098 nan 8.150 nan 0.000 0.491 201 H N -0.791 118.202 119.070 -0.128 0.000 2.626 201 H HA -0.176 4.374 4.556 -0.009 0.000 0.317 201 H C 0.682 175.857 175.328 -0.255 0.000 1.140 201 H CA 0.429 56.366 56.048 -0.185 0.000 1.134 201 H CB -1.390 28.281 29.762 -0.152 0.000 1.486 201 H HN 0.585 nan 8.280 nan 0.000 0.417 202 L N 1.472 122.561 121.223 -0.222 0.000 2.042 202 L HA -0.199 4.135 4.340 -0.009 0.000 0.210 202 L C 2.311 178.876 176.870 -0.509 0.000 1.076 202 L CA 2.502 57.182 54.840 -0.267 0.000 0.749 202 L CB -0.360 41.601 42.059 -0.162 0.000 0.893 202 L HN 0.629 nan 8.230 nan 0.000 0.432 203 D N -0.883 118.911 120.400 -1.010 0.000 2.123 203 D HA -0.271 4.363 4.640 -0.009 0.000 0.196 203 D C 1.695 177.651 176.300 -0.573 0.000 0.992 203 D CA 1.895 55.063 54.000 -1.386 0.000 0.833 203 D CB -0.629 39.118 40.800 -1.754 0.000 0.954 203 D HN 0.595 nan 8.370 nan 0.000 0.455 204 E N 0.378 120.365 120.200 -0.356 0.000 2.150 204 E HA -0.124 4.220 4.350 -0.009 0.000 0.193 204 E C 2.071 178.578 176.600 -0.156 0.000 0.985 204 E CA 0.783 57.057 56.400 -0.211 0.000 0.814 204 E CB 0.019 29.614 29.700 -0.176 0.000 0.752 204 E HN 0.375 nan 8.360 nan 0.000 0.466 205 E N 0.623 120.736 120.200 -0.144 0.000 2.072 205 E HA -0.109 4.235 4.350 -0.009 0.000 0.190 205 E C 2.339 178.904 176.600 -0.059 0.000 0.982 205 E CA 0.654 56.998 56.400 -0.094 0.000 0.803 205 E CB -0.142 29.515 29.700 -0.072 0.000 0.755 205 E HN 0.128 nan 8.360 nan 0.000 0.453 206 V N 2.540 122.431 119.914 -0.038 0.000 2.515 206 V HA -0.189 3.925 4.120 -0.009 0.000 0.250 206 V C 2.155 178.283 176.094 0.056 0.000 1.058 206 V CA 1.386 63.728 62.300 0.069 0.000 1.064 206 V CB -0.596 31.368 31.823 0.235 0.000 0.675 206 V HN 0.325 nan 8.190 nan 0.000 0.461 207 N N 0.214 118.915 118.700 0.002 0.000 2.573 207 N HA -0.126 4.609 4.740 -0.009 0.000 0.187 207 N C 1.354 176.843 175.510 -0.035 0.000 1.107 207 N CA 0.536 53.587 53.050 0.003 0.000 0.918 207 N CB 0.136 38.605 38.487 -0.029 0.000 0.966 207 N HN 0.344 nan 8.380 nan 0.000 0.448 208 K N 0.186 120.538 120.400 -0.080 0.000 2.426 208 K HA 0.097 4.411 4.320 -0.009 0.000 0.193 208 K C 0.698 177.233 176.600 -0.108 0.000 1.028 208 K CA -0.022 56.170 56.287 -0.158 0.000 1.047 208 K CB -0.045 32.262 32.500 -0.321 0.000 0.821 208 K HN 0.061 nan 8.250 nan 0.000 0.513 209 G N 2.224 111.027 108.800 0.004 0.000 2.396 209 G HA2 0.040 3.994 3.960 -0.009 0.000 0.292 209 G HA3 0.040 3.994 3.960 -0.009 0.000 0.292 209 G C 0.177 175.126 174.900 0.081 0.000 1.106 209 G CA -0.395 44.758 45.100 0.090 0.000 1.055 209 G HN 0.001 nan 8.290 nan 0.000 0.424 210 D N 1.909 122.369 120.400 0.100 0.000 2.224 210 D HA -0.043 4.592 4.640 -0.009 0.000 0.205 210 D C 0.949 177.296 176.300 0.077 0.000 0.965 210 D CA 1.091 55.139 54.000 0.080 0.000 0.852 210 D CB 0.648 41.494 40.800 0.078 0.000 0.947 210 D HN 0.375 nan 8.370 nan 0.000 0.494 211 I N 0.844 121.460 120.570 0.077 0.000 2.498 211 I HA 0.273 4.437 4.170 -0.009 0.000 0.290 211 I C -1.082 175.079 176.117 0.073 0.000 1.032 211 I CA -0.961 60.376 61.300 0.062 0.000 1.073 211 I CB 2.734 40.753 38.000 0.032 0.000 1.251 211 I HN -0.236 nan 8.210 nan 0.000 0.426 212 L N 7.849 129.115 121.223 0.072 0.000 2.409 212 L HA 0.662 4.996 4.340 -0.009 0.000 0.272 212 L C -1.351 175.559 176.870 0.066 0.000 0.980 212 L CA -0.410 54.476 54.840 0.078 0.000 0.826 212 L CB 1.896 44.007 42.059 0.087 0.000 1.268 212 L HN 0.301 nan 8.230 nan 0.000 0.407 213 V N 5.626 125.578 119.914 0.063 0.000 2.444 213 V HA 0.589 4.703 4.120 -0.009 0.000 0.294 213 V C -0.593 175.535 176.094 0.058 0.000 1.022 213 V CA -0.680 61.652 62.300 0.054 0.000 0.850 213 V CB 1.858 33.709 31.823 0.045 0.000 0.992 213 V HN 0.501 nan 8.190 nan 0.000 0.426 214 V N 3.747 123.691 119.914 0.050 0.000 2.448 214 V HA 0.846 4.960 4.120 -0.009 0.000 0.295 214 V C 0.264 176.377 176.094 0.032 0.000 1.025 214 V CA -0.289 62.039 62.300 0.047 0.000 0.859 214 V CB 1.642 33.490 31.823 0.042 0.000 0.988 214 V HN 1.011 nan 8.190 nan 0.000 0.431 215 A N 2.833 125.673 122.820 0.034 0.000 3.007 215 A HA 0.587 4.901 4.320 -0.009 0.000 0.314 215 A C 0.456 178.056 177.584 0.026 0.000 1.153 215 A CA 0.326 52.376 52.037 0.022 0.000 0.780 215 A CB 0.868 19.883 19.000 0.024 0.000 1.258 215 A HN 0.889 nan 8.150 nan 0.000 0.460 216 T N -3.188 111.378 114.554 0.019 0.000 2.964 216 T HA 0.430 4.774 4.350 -0.009 0.000 0.250 216 T C 1.486 176.192 174.700 0.010 0.000 0.982 216 T CA 0.934 63.049 62.100 0.025 0.000 0.959 216 T CB 0.124 69.013 68.868 0.035 0.000 1.141 216 T HN 2.126 nan 8.240 nan 0.000 0.494 217 G N 2.053 110.849 108.800 -0.007 0.000 2.153 217 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.252 217 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.252 217 G C -0.182 174.710 174.900 -0.013 0.000 0.994 217 G CA 0.045 45.134 45.100 -0.017 0.000 0.698 217 G HN 0.633 nan 8.290 nan 0.000 0.521 218 Q N 0.475 120.269 119.800 -0.010 0.000 2.425 218 Q HA 0.337 4.671 4.340 -0.009 0.000 0.254 218 Q C -2.542 173.440 176.000 -0.029 0.000 1.032 218 Q CA -1.995 53.803 55.803 -0.008 0.000 0.798 218 Q CB 2.016 30.759 28.738 0.009 0.000 1.210 218 Q HN 0.306 nan 8.270 nan 0.000 0.491 219 P HA -0.033 nan 4.420 nan 0.000 0.267 219 P C -0.295 176.970 177.300 -0.058 0.000 1.209 219 P CA 0.319 63.390 63.100 -0.048 0.000 0.763 219 P CB 0.460 32.136 31.700 -0.042 0.000 0.816 220 E N 0.801 120.958 120.200 -0.071 0.000 2.403 220 E HA -0.273 4.072 4.350 -0.009 0.000 0.241 220 E C 0.821 177.329 176.600 -0.154 0.000 1.201 220 E CA 0.227 56.569 56.400 -0.097 0.000 0.721 220 E CB -1.231 28.425 29.700 -0.073 0.000 1.245 220 E HN 0.553 nan 8.360 nan 0.000 0.392 221 M N -0.193 119.315 119.600 -0.154 0.000 2.200 221 M HA -0.064 4.410 4.480 -0.009 0.000 0.265 221 M C 0.552 176.537 176.300 -0.525 0.000 1.066 221 M CA 1.182 56.359 55.300 -0.206 0.000 1.127 221 M CB 0.552 33.106 32.600 -0.076 0.000 1.379 221 M HN 0.001 nan 8.290 nan 0.000 0.420 222 V N 4.038 123.653 119.914 -0.498 0.000 2.387 222 V HA 0.093 4.207 4.120 -0.009 0.000 0.260 222 V C 0.038 175.657 176.094 -0.791 0.000 1.054 222 V CA -0.300 61.516 62.300 -0.807 0.000 0.967 222 V CB 0.050 31.725 31.823 -0.247 0.000 1.036 222 V HN 0.192 nan 8.190 nan 0.000 0.481 223 K N 3.533 123.120 120.400 -1.355 0.000 2.126 223 K HA 0.338 4.652 4.320 -0.009 0.000 0.257 223 K C 1.530 177.868 176.600 -0.437 0.000 1.007 223 K CA 0.192 56.027 56.287 -0.753 0.000 0.928 223 K CB 0.905 33.012 32.500 -0.656 0.000 1.013 223 K HN 0.585 nan 8.250 nan 0.000 0.473 224 G N 0.824 109.498 108.800 -0.210 0.000 2.440 224 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.218 224 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.218 224 G C 1.327 176.224 174.900 -0.004 0.000 1.154 224 G CA 0.877 45.921 45.100 -0.093 0.000 0.767 224 G HN 0.664 nan 8.290 nan 0.000 0.552 225 E N -0.067 120.160 120.200 0.046 0.000 2.265 225 E HA -0.118 4.226 4.350 -0.009 0.000 0.196 225 E C 1.955 178.723 176.600 0.280 0.000 0.996 225 E CA 0.918 57.408 56.400 0.149 0.000 0.832 225 E CB -0.316 29.492 29.700 0.179 0.000 0.756 225 E HN 0.606 nan 8.360 nan 0.000 0.491 226 W N 0.512 121.807 121.300 -0.009 0.000 2.518 226 W HA 0.123 4.778 4.660 -0.009 0.000 0.273 226 W C 0.255 176.768 176.519 -0.009 0.000 1.247 226 W CA -0.329 57.011 57.345 -0.008 0.000 1.288 226 W CB -0.441 29.018 29.460 -0.002 0.000 1.107 226 W HN -0.044 nan 8.180 nan 0.000 0.586 227 I N 2.161 122.858 120.570 0.212 0.000 2.618 227 I HA -0.077 4.087 4.170 -0.009 0.000 0.284 227 I C 0.876 177.041 176.117 0.079 0.000 1.146 227 I CA -0.782 60.588 61.300 0.118 0.000 1.425 227 I CB -0.472 37.563 38.000 0.058 0.000 1.383 227 I HN -0.126 nan 8.210 nan 0.000 0.562 228 K N 8.393 128.831 120.400 0.063 0.000 2.416 228 K HA 0.185 4.499 4.320 -0.009 0.000 0.283 228 K C -2.330 174.288 176.600 0.030 0.000 1.037 228 K CA -1.256 55.053 56.287 0.037 0.000 0.995 228 K CB 0.474 32.992 32.500 0.029 0.000 0.938 228 K HN 0.242 nan 8.250 nan 0.000 0.475 229 P HA -0.033 nan 4.420 nan 0.000 0.261 229 P C 0.187 177.495 177.300 0.013 0.000 1.183 229 P CA 0.888 63.993 63.100 0.008 0.000 0.761 229 P CB 0.609 32.310 31.700 0.002 0.000 0.785 230 G N 1.952 110.758 108.800 0.010 0.000 2.175 230 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.244 230 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.244 230 G C 0.484 175.420 174.900 0.059 0.000 0.982 230 G CA -0.066 45.047 45.100 0.023 0.000 0.641 230 G HN 0.832 nan 8.290 nan 0.000 0.527 231 A N -0.326 122.528 122.820 0.056 0.000 2.429 231 A HA 0.641 4.955 4.320 -0.009 0.000 0.242 231 A C 0.560 178.216 177.584 0.120 0.000 1.088 231 A CA 0.343 52.429 52.037 0.081 0.000 0.784 231 A CB 0.278 19.319 19.000 0.069 0.000 1.038 231 A HN 0.841 nan 8.150 nan 0.000 0.501 232 I N 1.216 121.866 120.570 0.132 0.000 2.304 232 I HA 0.278 4.443 4.170 -0.009 0.000 0.291 232 I C -0.722 175.460 176.117 0.109 0.000 1.018 232 I CA -0.168 61.227 61.300 0.157 0.000 1.260 232 I CB 1.379 39.441 38.000 0.104 0.000 1.390 232 I HN 0.226 nan 8.210 nan 0.000 0.475 233 V N 7.829 127.811 119.914 0.114 0.000 2.378 233 V HA 0.402 4.517 4.120 -0.009 0.000 0.288 233 V C -0.109 176.039 176.094 0.090 0.000 1.016 233 V CA -0.553 61.800 62.300 0.088 0.000 0.840 233 V CB 1.662 33.529 31.823 0.074 0.000 0.994 233 V HN 0.394 nan 8.190 nan 0.000 0.431 234 I N 4.011 124.624 120.570 0.071 0.000 2.355 234 I HA 0.441 4.605 4.170 -0.009 0.000 0.288 234 I C -0.391 175.755 176.117 0.049 0.000 0.999 234 I CA -0.433 60.902 61.300 0.059 0.000 1.163 234 I CB 1.534 39.561 38.000 0.044 0.000 1.316 234 I HN 0.555 nan 8.210 nan 0.000 0.454 235 D N 5.420 125.848 120.400 0.046 0.000 2.414 235 D HA 0.261 4.896 4.640 -0.009 0.000 0.232 235 D C 0.421 176.726 176.300 0.008 0.000 1.070 235 D CA -0.319 53.699 54.000 0.029 0.000 0.839 235 D CB 1.459 42.283 40.800 0.040 0.000 1.079 235 D HN 0.495 nan 8.370 nan 0.000 0.521 236 C N 2.886 122.187 119.300 0.002 0.000 2.618 236 C HA 0.352 4.807 4.460 -0.009 0.000 0.264 236 C C 1.469 176.440 174.990 -0.032 0.000 1.334 236 C CA -0.126 58.886 59.018 -0.011 0.000 1.731 236 C CB -0.836 26.901 27.740 -0.004 0.000 1.852 236 C HN 0.675 nan 8.230 nan 0.000 0.566 237 G N 0.696 109.473 108.800 -0.038 0.000 2.432 237 G HA2 0.438 4.393 3.960 -0.009 0.000 0.239 237 G HA3 0.438 4.393 3.960 -0.009 0.000 0.239 237 G C -0.552 174.284 174.900 -0.106 0.000 1.291 237 G CA 0.051 45.112 45.100 -0.065 0.000 0.863 237 G HN 0.474 nan 8.290 nan 0.000 0.560 238 I N 2.685 123.165 120.570 -0.150 0.000 2.495 238 I HA 0.211 4.375 4.170 -0.009 0.000 0.277 238 I C -0.783 175.091 176.117 -0.405 0.000 1.045 238 I CA -0.652 60.485 61.300 -0.272 0.000 1.135 238 I CB 1.155 39.018 38.000 -0.228 0.000 1.241 238 I HN 0.341 nan 8.210 nan 0.000 0.469 239 N N 5.866 124.316 118.700 -0.416 0.000 2.399 239 N HA 0.368 5.103 4.740 -0.009 0.000 0.280 239 N C -1.322 173.962 175.510 -0.376 0.000 1.008 239 N CA -0.598 52.253 53.050 -0.332 0.000 0.894 239 N CB 2.165 40.562 38.487 -0.150 0.000 1.273 239 N HN 0.257 nan 8.380 nan 0.000 0.486 240 Y N 0.480 120.781 120.300 0.000 0.000 2.308 240 Y HA 0.405 4.949 4.550 -0.010 0.000 0.329 240 Y C 0.523 176.422 175.900 -0.003 0.000 1.111 240 Y CA -0.606 57.493 58.100 -0.001 0.000 1.179 240 Y CB 1.173 39.635 38.460 0.003 0.000 1.201 240 Y HN 0.112 nan 8.280 nan 0.000 0.483 241 V N 5.229 125.236 119.914 0.155 0.000 2.569 241 V HA 0.358 4.472 4.120 -0.009 0.000 0.301 241 V C -2.460 173.676 176.094 0.069 0.000 1.044 241 V CA -2.511 59.838 62.300 0.081 0.000 0.874 241 V CB 2.021 33.869 31.823 0.041 0.000 1.002 241 V HN 0.565 nan 8.190 nan 0.000 0.424 242 P HA 0.179 nan 4.420 nan 0.000 0.262 242 P C -0.906 176.409 177.300 0.024 0.000 1.182 242 P CA 0.392 63.511 63.100 0.031 0.000 0.761 242 P CB 0.345 32.057 31.700 0.021 0.000 0.795 243 D N 2.352 122.764 120.400 0.020 0.000 2.365 243 D HA 0.044 4.678 4.640 -0.009 0.000 0.235 243 D C 0.126 176.432 176.300 0.009 0.000 1.368 243 D CA -0.431 53.578 54.000 0.015 0.000 1.001 243 D CB 0.448 41.259 40.800 0.018 0.000 1.364 243 D HN 0.225 nan 8.370 nan 0.000 0.577 244 D N 2.427 122.831 120.400 0.006 0.000 2.350 244 D HA -0.134 4.501 4.640 -0.009 0.000 0.216 244 D C 0.915 177.217 176.300 0.003 0.000 0.968 244 D CA 0.840 54.842 54.000 0.003 0.000 0.894 244 D CB 0.096 40.897 40.800 0.002 0.000 0.909 244 D HN 0.335 nan 8.370 nan 0.000 0.520 245 K N -0.405 119.997 120.400 0.004 0.000 2.487 245 K HA 0.054 4.368 4.320 -0.009 0.000 0.192 245 K C 0.338 176.940 176.600 0.003 0.000 1.027 245 K CA 0.180 56.469 56.287 0.004 0.000 1.054 245 K CB 0.302 32.804 32.500 0.004 0.000 0.824 245 K HN 0.022 nan 8.250 nan 0.000 0.510 246 K N 0.296 120.698 120.400 0.004 0.000 2.095 246 K HA 0.179 4.493 4.320 -0.009 0.000 0.252 246 K C -1.954 174.646 176.600 0.000 0.000 0.977 246 K CA -2.249 54.041 56.287 0.004 0.000 0.900 246 K CB 0.899 33.404 32.500 0.009 0.000 1.060 246 K HN -0.324 nan 8.250 nan 0.000 0.449 247 P HA -0.181 nan 4.420 nan 0.000 0.215 247 P C 0.593 177.888 177.300 -0.009 0.000 1.157 247 P CA 1.555 64.652 63.100 -0.005 0.000 0.874 247 P CB 0.242 31.939 31.700 -0.004 0.000 0.790 248 N N -1.887 116.806 118.700 -0.011 0.000 2.270 248 N HA 0.108 4.843 4.740 -0.009 0.000 0.198 248 N C 1.015 176.512 175.510 -0.021 0.000 1.117 248 N CA 0.598 53.636 53.050 -0.021 0.000 0.845 248 N CB -0.702 37.767 38.487 -0.030 0.000 0.980 248 N HN 0.153 nan 8.380 nan 0.000 0.486 249 G N 0.634 109.427 108.800 -0.010 0.000 2.148 249 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.254 249 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.254 249 G C -0.153 174.747 174.900 -0.001 0.000 0.981 249 G CA 0.458 45.554 45.100 -0.007 0.000 0.670 249 G HN 0.888 nan 8.290 nan 0.000 0.528 250 R N -1.004 119.501 120.500 0.007 0.000 2.707 250 R HA 0.710 5.045 4.340 -0.009 0.000 0.272 250 R C -0.526 175.809 176.300 0.059 0.000 1.011 250 R CA -0.742 55.379 56.100 0.035 0.000 0.893 250 R CB 1.179 31.495 30.300 0.027 0.000 1.233 250 R HN 0.371 nan 8.270 nan 0.000 0.464 251 K N 0.795 121.244 120.400 0.080 0.000 2.295 251 K HA 0.630 4.945 4.320 -0.009 0.000 0.239 251 K C -1.066 175.604 176.600 0.116 0.000 0.991 251 K CA -1.031 55.299 56.287 0.071 0.000 0.845 251 K CB 2.334 34.852 32.500 0.031 0.000 1.197 251 K HN 0.279 nan 8.250 nan 0.000 0.441 252 V N 1.573 121.525 119.914 0.065 0.000 2.459 252 V HA 0.455 4.570 4.120 -0.009 0.000 0.295 252 V C -0.216 175.836 176.094 -0.070 0.000 1.029 252 V CA -0.838 61.455 62.300 -0.012 0.000 0.874 252 V CB 1.084 32.897 31.823 -0.015 0.000 0.985 252 V HN 0.703 nan 8.190 nan 0.000 0.438 253 V N 1.614 121.466 119.914 -0.103 0.000 2.864 253 V HA 1.043 5.157 4.120 -0.009 0.000 0.314 253 V C 0.454 176.483 176.094 -0.107 0.000 1.073 253 V CA -0.152 62.093 62.300 -0.090 0.000 0.956 253 V CB 1.567 33.356 31.823 -0.057 0.000 1.023 253 V HN 0.898 nan 8.190 nan 0.000 0.435 254 G N 0.616 109.367 108.800 -0.081 0.000 2.510 254 G HA2 0.377 4.332 3.960 -0.009 0.000 0.280 254 G HA3 0.377 4.332 3.960 -0.009 0.000 0.280 254 G C -0.078 174.788 174.900 -0.057 0.000 1.386 254 G CA -0.012 45.048 45.100 -0.067 0.000 1.047 254 G HN 0.784 nan 8.290 nan 0.000 0.527 255 D N -1.090 119.284 120.400 -0.043 0.000 2.339 255 D HA 0.140 4.774 4.640 -0.009 0.000 0.217 255 D C 0.435 176.700 176.300 -0.059 0.000 1.050 255 D CA 0.302 54.276 54.000 -0.044 0.000 0.856 255 D CB 0.779 41.564 40.800 -0.025 0.000 0.922 255 D HN -0.010 nan 8.370 nan 0.000 0.518 256 V N 0.875 120.764 119.914 -0.042 0.000 2.628 256 V HA 0.550 4.664 4.120 -0.009 0.000 0.306 256 V C 0.049 176.121 176.094 -0.036 0.000 1.045 256 V CA -1.381 60.886 62.300 -0.055 0.000 0.905 256 V CB 1.922 33.746 31.823 0.001 0.000 0.997 256 V HN 0.030 nan 8.190 nan 0.000 0.436 257 A N 3.160 125.922 122.820 -0.096 0.000 2.666 257 A HA 0.240 4.555 4.320 -0.009 0.000 0.301 257 A C 0.614 178.198 177.584 0.001 0.000 1.470 257 A CA -0.057 51.946 52.037 -0.057 0.000 1.159 257 A CB -0.628 18.296 19.000 -0.126 0.000 1.116 257 A HN 0.948 nan 8.150 nan 0.000 0.548 258 Y N 2.191 122.452 120.300 -0.065 0.000 2.181 258 Y HA -0.234 4.311 4.550 -0.009 0.000 0.288 258 Y C 1.588 177.464 175.900 -0.039 0.000 1.146 258 Y CA 2.480 60.553 58.100 -0.045 0.000 1.164 258 Y CB 0.142 38.581 38.460 -0.034 0.000 0.982 258 Y HN 0.699 nan 8.280 nan 0.000 0.515 259 D N -0.024 120.399 120.400 0.038 0.000 2.182 259 D HA -0.156 4.479 4.640 -0.009 0.000 0.201 259 D C 1.765 177.987 176.300 -0.130 0.000 0.986 259 D CA 1.734 55.704 54.000 -0.050 0.000 0.847 259 D CB -0.026 40.795 40.800 0.035 0.000 0.942 259 D HN 0.521 nan 8.370 nan 0.000 0.467 260 E N 0.266 120.401 120.200 -0.108 0.000 2.216 260 E HA 0.150 4.495 4.350 -0.009 0.000 0.192 260 E C 1.965 178.489 176.600 -0.127 0.000 0.973 260 E CA 0.589 56.928 56.400 -0.102 0.000 0.851 260 E CB -0.120 29.535 29.700 -0.075 0.000 0.804 260 E HN 0.147 nan 8.360 nan 0.000 0.477 261 A N 1.925 124.655 122.820 -0.150 0.000 2.015 261 A HA -0.210 4.104 4.320 -0.009 0.000 0.219 261 A C 1.942 179.409 177.584 -0.195 0.000 1.163 261 A CA 1.579 53.533 52.037 -0.138 0.000 0.646 261 A CB -0.513 18.424 19.000 -0.106 0.000 0.806 261 A HN 0.260 nan 8.150 nan 0.000 0.448 262 K N -0.595 119.597 120.400 -0.347 0.000 2.362 262 K HA -0.063 4.252 4.320 -0.009 0.000 0.200 262 K C 0.801 177.274 176.600 -0.212 0.000 1.046 262 K CA 1.263 57.334 56.287 -0.360 0.000 0.952 262 K CB -0.021 32.115 32.500 -0.606 0.000 0.753 262 K HN 0.278 nan 8.250 nan 0.000 0.466 263 E N 0.817 120.918 120.200 -0.165 0.000 2.371 263 E HA 0.001 4.345 4.350 -0.009 0.000 0.194 263 E C 1.724 178.273 176.600 -0.084 0.000 1.012 263 E CA 0.468 56.802 56.400 -0.109 0.000 0.860 263 E CB 0.237 29.885 29.700 -0.086 0.000 0.811 263 E HN 0.349 nan 8.360 nan 0.000 0.502 264 R N 0.264 120.717 120.500 -0.079 0.000 2.142 264 R HA 0.276 4.611 4.340 -0.009 0.000 0.204 264 R C 1.092 177.365 176.300 -0.044 0.000 1.059 264 R CA 0.412 56.483 56.100 -0.048 0.000 1.055 264 R CB -0.221 30.064 30.300 -0.024 0.000 0.976 264 R HN -0.013 nan 8.270 nan 0.000 0.483 265 A N 1.097 123.885 122.820 -0.054 0.000 2.386 265 A HA 0.156 4.470 4.320 -0.009 0.000 0.246 265 A C 1.297 178.841 177.584 -0.067 0.000 1.089 265 A CA 0.351 52.371 52.037 -0.028 0.000 0.790 265 A CB 0.406 19.398 19.000 -0.013 0.000 1.042 265 A HN 0.364 nan 8.150 nan 0.000 0.497 266 S N -0.506 115.170 115.700 -0.041 0.000 2.421 266 S HA 0.281 4.745 4.470 -0.009 0.000 0.224 266 S C 0.037 174.358 174.600 -0.466 0.000 1.035 266 S CA 0.387 58.473 58.200 -0.190 0.000 0.953 266 S CB -0.210 62.967 63.200 -0.038 0.000 0.810 266 S HN 0.487 nan 8.310 nan 0.000 0.497 267 F N 0.345 120.297 119.950 0.003 0.000 2.591 267 F HA 0.733 5.254 4.527 -0.009 0.000 0.309 267 F C -0.562 175.251 175.800 0.021 0.000 1.098 267 F CA -1.139 56.869 58.000 0.014 0.000 0.937 267 F CB 2.051 41.062 39.000 0.019 0.000 1.250 267 F HN 0.054 nan 8.300 nan 0.000 0.447 268 I N 1.350 122.041 120.570 0.201 0.000 2.827 268 I HA 0.455 4.620 4.170 -0.009 0.000 0.298 268 I C -0.957 175.282 176.117 0.203 0.000 1.235 268 I CA -0.494 60.906 61.300 0.167 0.000 1.021 268 I CB 2.427 40.483 38.000 0.092 0.000 1.259 268 I HN 0.681 nan 8.210 nan 0.000 0.427 269 T N 4.763 119.422 114.554 0.176 0.000 2.771 269 T HA 0.567 4.911 4.350 -0.009 0.000 0.291 269 T C -2.515 172.268 174.700 0.138 0.000 0.954 269 T CA -1.526 60.655 62.100 0.136 0.000 1.045 269 T CB 0.913 69.827 68.868 0.078 0.000 0.917 269 T HN 0.316 nan 8.240 nan 0.000 0.484 270 P HA 0.417 nan 4.420 nan 0.000 0.276 270 P C -0.959 176.222 177.300 -0.198 0.000 1.252 270 P CA -0.628 62.318 63.100 -0.256 0.000 0.802 270 P CB 0.909 32.453 31.700 -0.260 0.000 1.035 271 V N 2.530 122.269 119.914 -0.291 0.000 2.525 271 V HA 0.327 4.442 4.120 -0.009 0.000 0.299 271 V C -1.832 174.154 176.094 -0.181 0.000 1.034 271 V CA -1.609 60.588 62.300 -0.172 0.000 0.863 271 V CB 1.462 33.207 31.823 -0.131 0.000 0.999 271 V HN 0.637 nan 8.190 nan 0.000 0.423 272 P HA 0.407 nan 4.420 nan 0.000 0.275 272 P C 0.678 177.936 177.300 -0.070 0.000 1.266 272 P CA 0.562 63.620 63.100 -0.071 0.000 0.793 272 P CB 1.010 32.694 31.700 -0.026 0.000 1.074 273 G N -1.861 106.917 108.800 -0.037 0.000 2.141 273 G HA2 -0.114 3.841 3.960 -0.009 0.000 0.231 273 G HA3 -0.114 3.841 3.960 -0.009 0.000 0.231 273 G C 0.553 175.444 174.900 -0.015 0.000 0.984 273 G CA 0.265 45.350 45.100 -0.024 0.000 0.660 273 G HN 0.890 nan 8.290 nan 0.000 0.525 274 G N -0.565 108.224 108.800 -0.017 0.000 2.583 274 G HA2 0.410 4.364 3.960 -0.009 0.000 0.214 274 G HA3 0.410 4.364 3.960 -0.009 0.000 0.214 274 G C 1.424 176.327 174.900 0.005 0.000 2.072 274 G CA 1.012 46.114 45.100 0.003 0.000 0.745 274 G HN 0.702 nan 8.290 nan 0.000 0.762 275 V N 1.972 121.887 119.914 0.001 0.000 2.427 275 V HA -0.006 4.108 4.120 -0.009 0.000 0.248 275 V C 3.146 179.237 176.094 -0.005 0.000 1.051 275 V CA 2.145 64.445 62.300 0.000 0.000 1.048 275 V CB -1.011 30.811 31.823 -0.002 0.000 0.666 275 V HN 0.521 nan 8.190 nan 0.000 0.456 276 G N 1.192 109.986 108.800 -0.010 0.000 2.529 276 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.219 276 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.219 276 G C -0.198 174.702 174.900 -0.000 0.000 1.177 276 G CA 1.254 46.349 45.100 -0.008 0.000 0.773 276 G HN 0.551 nan 8.290 nan 0.000 0.573 277 P HA 0.037 nan 4.420 nan 0.000 0.230 277 P C 1.904 179.208 177.300 0.007 0.000 1.158 277 P CA 0.688 63.793 63.100 0.009 0.000 0.769 277 P CB 0.070 31.776 31.700 0.010 0.000 0.807 278 M N -1.137 118.465 119.600 0.004 0.000 2.419 278 M HA -0.024 4.450 4.480 -0.009 0.000 0.264 278 M C 1.907 178.208 176.300 0.001 0.000 1.082 278 M CA 1.633 56.936 55.300 0.005 0.000 1.119 278 M CB -1.796 30.807 32.600 0.005 0.000 1.398 278 M HN 0.092 nan 8.290 nan 0.000 0.453 279 T N -1.320 113.230 114.554 -0.006 0.000 2.708 279 T HA -0.066 4.279 4.350 -0.009 0.000 0.266 279 T C 1.877 176.568 174.700 -0.015 0.000 1.037 279 T CA 1.394 63.484 62.100 -0.016 0.000 1.146 279 T CB -0.952 67.895 68.868 -0.035 0.000 0.865 279 T HN 0.151 nan 8.240 nan 0.000 0.435 280 V N 2.266 122.174 119.914 -0.010 0.000 2.427 280 V HA -0.015 4.100 4.120 -0.009 0.000 0.248 280 V C 3.272 179.367 176.094 0.002 0.000 1.051 280 V CA 1.453 63.750 62.300 -0.006 0.000 1.048 280 V CB -1.433 30.391 31.823 0.003 0.000 0.666 280 V HN 0.701 nan 8.190 nan 0.000 0.456 281 A N -0.484 122.340 122.820 0.006 0.000 1.972 281 A HA -0.202 4.113 4.320 -0.009 0.000 0.219 281 A C 2.215 179.809 177.584 0.015 0.000 1.169 281 A CA 1.820 53.864 52.037 0.012 0.000 0.635 281 A CB -0.407 18.600 19.000 0.013 0.000 0.810 281 A HN 0.404 nan 8.150 nan 0.000 0.446 282 M N -1.060 118.547 119.600 0.013 0.000 2.132 282 M HA -0.063 4.412 4.480 -0.009 0.000 0.263 282 M C 2.159 178.473 176.300 0.023 0.000 1.065 282 M CA 1.186 56.498 55.300 0.020 0.000 1.122 282 M CB -1.343 31.266 32.600 0.016 0.000 1.365 282 M HN 0.492 nan 8.290 nan 0.000 0.411 283 L N 0.672 121.899 121.223 0.006 0.000 2.083 283 L HA -0.131 4.204 4.340 -0.009 0.000 0.209 283 L C 2.151 179.026 176.870 0.009 0.000 1.083 283 L CA 1.646 56.483 54.840 -0.005 0.000 0.752 283 L CB -0.493 41.551 42.059 -0.025 0.000 0.899 283 L HN 0.153 nan 8.230 nan 0.000 0.433 284 M N -0.941 118.668 119.600 0.015 0.000 2.175 284 M HA -0.170 4.305 4.480 -0.009 0.000 0.264 284 M C 2.289 178.615 176.300 0.043 0.000 1.063 284 M CA 1.567 56.882 55.300 0.024 0.000 1.119 284 M CB -1.265 31.347 32.600 0.020 0.000 1.377 284 M HN 0.505 nan 8.290 nan 0.000 0.415 285 Q N 0.249 120.076 119.800 0.045 0.000 2.084 285 Q HA -0.123 4.212 4.340 -0.009 0.000 0.202 285 Q C 1.991 178.047 176.000 0.093 0.000 0.978 285 Q CA 2.050 57.889 55.803 0.059 0.000 0.844 285 Q CB 0.153 28.920 28.738 0.048 0.000 0.898 285 Q HN 0.418 nan 8.270 nan 0.000 0.426 286 S N -0.305 115.463 115.700 0.113 0.000 2.402 286 S HA -0.106 4.358 4.470 -0.009 0.000 0.229 286 S C 1.851 176.583 174.600 0.219 0.000 1.021 286 S CA 1.435 59.763 58.200 0.213 0.000 0.974 286 S CB -0.244 63.066 63.200 0.183 0.000 0.800 286 S HN 0.481 nan 8.310 nan 0.000 0.484 287 T N 1.803 116.422 114.554 0.108 0.000 2.821 287 T HA -0.007 4.338 4.350 -0.009 0.000 0.267 287 T C 1.897 176.675 174.700 0.131 0.000 1.046 287 T CA 0.908 63.068 62.100 0.101 0.000 1.139 287 T CB -0.248 68.650 68.868 0.051 0.000 0.871 287 T HN 0.191 nan 8.240 nan 0.000 0.454 288 V N 1.532 121.511 119.914 0.108 0.000 2.427 288 V HA -0.129 3.985 4.120 -0.009 0.000 0.248 288 V C 2.391 178.555 176.094 0.117 0.000 1.051 288 V CA 1.517 63.878 62.300 0.101 0.000 1.048 288 V CB -0.567 31.303 31.823 0.077 0.000 0.666 288 V HN 0.544 nan 8.190 nan 0.000 0.456 289 E N -0.102 120.177 120.200 0.132 0.000 2.077 289 E HA -0.213 4.131 4.350 -0.009 0.000 0.193 289 E C 2.402 179.095 176.600 0.155 0.000 0.989 289 E CA 1.568 58.036 56.400 0.113 0.000 0.800 289 E CB -0.259 29.498 29.700 0.096 0.000 0.746 289 E HN 0.490 nan 8.360 nan 0.000 0.452 290 S N -0.029 115.844 115.700 0.287 0.000 2.387 290 S HA -0.091 4.374 4.470 -0.009 0.000 0.226 290 S C 2.044 176.793 174.600 0.248 0.000 1.026 290 S CA 0.935 59.345 58.200 0.349 0.000 0.972 290 S CB -0.121 63.374 63.200 0.492 0.000 0.814 290 S HN 0.341 nan 8.310 nan 0.000 0.477 291 A N 1.282 124.198 122.820 0.159 0.000 1.933 291 A HA -0.083 4.231 4.320 -0.009 0.000 0.218 291 A C 2.098 179.777 177.584 0.157 0.000 1.175 291 A CA 1.571 53.618 52.037 0.016 0.000 0.628 291 A CB -0.496 18.477 19.000 -0.045 0.000 0.814 291 A HN 0.586 nan 8.150 nan 0.000 0.444 292 K N -0.754 119.714 120.400 0.114 0.000 2.097 292 K HA -0.075 4.240 4.320 -0.009 0.000 0.205 292 K C 2.293 178.908 176.600 0.025 0.000 1.050 292 K CA 1.213 57.522 56.287 0.038 0.000 0.938 292 K CB -0.156 32.361 32.500 0.028 0.000 0.718 292 K HN 0.357 nan 8.250 nan 0.000 0.442 293 R N -0.217 120.325 120.500 0.071 0.000 2.115 293 R HA -0.104 4.231 4.340 -0.009 0.000 0.230 293 R C 2.178 178.534 176.300 0.094 0.000 1.111 293 R CA 1.216 57.349 56.100 0.055 0.000 0.976 293 R CB -0.235 30.098 30.300 0.055 0.000 0.870 293 R HN 0.202 nan 8.270 nan 0.000 0.445 294 F N 1.170 121.146 119.950 0.044 0.000 2.146 294 F HA -0.188 4.335 4.527 -0.006 0.000 0.298 294 F C 1.993 177.790 175.800 -0.006 0.000 1.096 294 F CA 1.000 59.053 58.000 0.090 0.000 1.275 294 F CB -0.226 38.923 39.000 0.249 0.000 1.008 294 F HN -0.072 nan 8.300 nan 0.000 0.480 295 L N 1.187 122.397 121.223 -0.021 0.000 2.042 295 L HA -0.106 4.229 4.340 -0.009 0.000 0.210 295 L C 1.294 178.002 176.870 -0.271 0.000 1.076 295 L CA 1.534 56.191 54.840 -0.305 0.000 0.749 295 L CB -1.104 40.636 42.059 -0.532 0.000 0.893 295 L HN 0.228 nan 8.230 nan 0.000 0.432 296 E N 0.000 120.090 120.200 -0.183 0.000 2.725 296 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 296 E CA 0.000 56.312 56.400 -0.146 0.000 0.976 296 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440