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 1dib_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 0.000 177.544 177.584 -0.067 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 P HA 0.681 nan 4.420 nan 0.000 0.284 3 P C -0.159 177.069 177.300 -0.121 0.000 1.287 3 P CA 0.309 63.353 63.100 -0.093 0.000 0.824 3 P CB 1.149 32.803 31.700 -0.077 0.000 1.180 4 A N 0.582 123.316 122.820 -0.144 0.000 2.477 4 A HA 0.170 4.491 4.320 0.001 0.000 0.246 4 A C 0.499 177.984 177.584 -0.165 0.000 1.078 4 A CA -0.159 51.773 52.037 -0.176 0.000 0.770 4 A CB -0.461 18.452 19.000 -0.145 0.000 1.011 4 A HN 0.614 nan 8.150 nan 0.000 0.494 5 E N 1.817 121.841 120.200 -0.294 0.000 2.465 5 E HA 0.188 4.538 4.350 0.001 0.000 0.260 5 E C -0.572 176.026 176.600 -0.003 0.000 0.980 5 E CA 0.351 56.626 56.400 -0.209 0.000 0.927 5 E CB 0.068 29.496 29.700 -0.454 0.000 0.934 5 E HN 0.431 nan 8.360 nan 0.000 0.459 6 I N 5.449 126.059 120.570 0.067 0.000 2.416 6 I HA 0.070 4.241 4.170 0.001 0.000 0.288 6 I C -0.002 176.206 176.117 0.152 0.000 1.051 6 I CA -0.432 60.948 61.300 0.133 0.000 1.375 6 I CB 0.575 38.648 38.000 0.122 0.000 1.407 6 I HN 0.442 nan 8.210 nan 0.000 0.516 7 L N 6.843 128.166 121.223 0.167 0.000 2.302 7 L HA 0.187 4.527 4.340 0.001 0.000 0.285 7 L C 0.489 177.411 176.870 0.086 0.000 1.090 7 L CA -0.265 54.657 54.840 0.136 0.000 0.866 7 L CB -0.197 41.939 42.059 0.128 0.000 1.244 7 L HN 0.546 nan 8.230 nan 0.000 0.435 8 N N 2.407 121.148 118.700 0.070 0.000 2.434 8 N HA 0.025 4.766 4.740 0.001 0.000 0.273 8 N C 1.143 176.670 175.510 0.030 0.000 1.210 8 N CA 0.152 53.228 53.050 0.043 0.000 0.992 8 N CB 1.467 39.977 38.487 0.038 0.000 1.355 8 N HN 0.666 nan 8.380 nan 0.000 0.495 9 G N 3.122 111.935 108.800 0.022 0.000 2.443 9 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 9 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 9 G C 1.468 176.372 174.900 0.007 0.000 1.131 9 G CA 0.954 46.062 45.100 0.013 0.000 0.775 9 G HN 0.673 nan 8.290 nan 0.000 0.547 10 K N 0.530 120.934 120.400 0.006 0.000 2.057 10 K HA 0.033 4.353 4.320 0.001 0.000 0.206 10 K C 2.060 178.664 176.600 0.008 0.000 1.050 10 K CA 1.531 57.820 56.287 0.004 0.000 0.935 10 K CB -0.265 32.236 32.500 0.001 0.000 0.715 10 K HN 0.338 nan 8.250 nan 0.000 0.439 11 E N 0.855 121.062 120.200 0.012 0.000 2.046 11 E HA -0.076 4.274 4.350 0.001 0.000 0.190 11 E C 2.136 178.744 176.600 0.014 0.000 0.982 11 E CA 1.280 57.689 56.400 0.014 0.000 0.800 11 E CB -0.111 29.600 29.700 0.018 0.000 0.756 11 E HN 0.336 nan 8.360 nan 0.000 0.449 12 I N 1.481 122.061 120.570 0.016 0.000 2.226 12 I HA -0.278 3.893 4.170 0.001 0.000 0.245 12 I C 2.701 178.823 176.117 0.010 0.000 1.100 12 I CA 1.314 62.622 61.300 0.014 0.000 1.374 12 I CB -0.413 37.596 38.000 0.015 0.000 1.057 12 I HN 0.131 nan 8.210 nan 0.000 0.413 13 S N 1.323 117.028 115.700 0.008 0.000 2.383 13 S HA -0.094 4.377 4.470 0.001 0.000 0.227 13 S C 2.259 176.863 174.600 0.006 0.000 1.026 13 S CA 0.746 58.949 58.200 0.005 0.000 0.981 13 S CB -0.495 62.706 63.200 0.001 0.000 0.818 13 S HN 0.389 nan 8.310 nan 0.000 0.472 14 A N 1.652 124.476 122.820 0.007 0.000 1.908 14 A HA -0.151 4.169 4.320 0.001 0.000 0.218 14 A C 2.324 179.914 177.584 0.009 0.000 1.181 14 A CA 1.720 53.761 52.037 0.008 0.000 0.627 14 A CB -0.870 18.134 19.000 0.008 0.000 0.818 14 A HN 0.672 nan 8.150 nan 0.000 0.445 15 Q N -0.533 119.274 119.800 0.010 0.000 2.079 15 Q HA -0.042 4.298 4.340 0.001 0.000 0.200 15 Q C 2.007 178.014 176.000 0.011 0.000 0.974 15 Q CA 1.521 57.331 55.803 0.011 0.000 0.840 15 Q CB -0.295 28.449 28.738 0.011 0.000 0.898 15 Q HN 0.754 nan 8.270 nan 0.000 0.430 16 I N 0.367 120.943 120.570 0.011 0.000 2.226 16 I HA -0.274 3.896 4.170 0.001 0.000 0.245 16 I C 2.291 178.416 176.117 0.013 0.000 1.100 16 I CA 1.140 62.447 61.300 0.012 0.000 1.374 16 I CB -0.285 37.722 38.000 0.011 0.000 1.057 16 I HN 0.147 nan 8.210 nan 0.000 0.413 17 R N 0.881 121.388 120.500 0.011 0.000 2.096 17 R HA -0.127 4.214 4.340 0.001 0.000 0.235 17 R C 2.406 178.714 176.300 0.013 0.000 1.127 17 R CA 1.496 57.603 56.100 0.012 0.000 0.968 17 R CB -0.447 29.858 30.300 0.009 0.000 0.861 17 R HN 0.379 nan 8.270 nan 0.000 0.440 18 A N 1.084 123.911 122.820 0.012 0.000 1.968 18 A HA -0.131 4.190 4.320 0.001 0.000 0.217 18 A C 2.138 179.731 177.584 0.015 0.000 1.169 18 A CA 0.898 52.943 52.037 0.013 0.000 0.638 18 A CB -0.364 18.643 19.000 0.012 0.000 0.812 18 A HN 0.196 nan 8.150 nan 0.000 0.446 19 R N -0.190 120.319 120.500 0.015 0.000 2.066 19 R HA -0.040 4.300 4.340 0.001 0.000 0.232 19 R C 1.925 178.237 176.300 0.021 0.000 1.131 19 R CA 1.493 57.603 56.100 0.017 0.000 0.955 19 R CB -0.407 29.902 30.300 0.016 0.000 0.851 19 R HN 0.508 nan 8.270 nan 0.000 0.432 20 L N 0.976 122.212 121.223 0.022 0.000 2.083 20 L HA -0.193 4.148 4.340 0.001 0.000 0.209 20 L C 2.768 179.654 176.870 0.028 0.000 1.083 20 L CA 1.590 56.446 54.840 0.027 0.000 0.752 20 L CB -0.485 41.590 42.059 0.026 0.000 0.899 20 L HN 0.270 nan 8.230 nan 0.000 0.433 21 K N 0.855 121.269 120.400 0.023 0.000 2.009 21 K HA -0.209 4.112 4.320 0.001 0.000 0.210 21 K C 1.760 178.375 176.600 0.026 0.000 1.049 21 K CA 2.160 58.460 56.287 0.022 0.000 0.929 21 K CB -0.137 32.373 32.500 0.018 0.000 0.714 21 K HN 0.406 nan 8.250 nan 0.000 0.440 22 N N 0.124 118.838 118.700 0.023 0.000 2.166 22 N HA -0.171 4.570 4.740 0.001 0.000 0.186 22 N C 1.944 177.472 175.510 0.029 0.000 1.019 22 N CA 1.066 54.130 53.050 0.024 0.000 0.856 22 N CB 0.004 38.503 38.487 0.020 0.000 0.993 22 N HN 0.311 nan 8.380 nan 0.000 0.426 23 Q N 0.398 120.217 119.800 0.032 0.000 2.084 23 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 23 Q C 2.147 178.178 176.000 0.051 0.000 0.978 23 Q CA 1.067 56.893 55.803 0.038 0.000 0.844 23 Q CB 0.069 28.830 28.738 0.038 0.000 0.898 23 Q HN 0.251 nan 8.270 nan 0.000 0.426 24 V N 0.318 120.263 119.914 0.053 0.000 2.358 24 V HA -0.222 3.899 4.120 0.001 0.000 0.246 24 V C 2.151 178.285 176.094 0.067 0.000 1.047 24 V CA 2.033 64.372 62.300 0.066 0.000 1.035 24 V CB -0.682 31.171 31.823 0.049 0.000 0.658 24 V HN 0.417 nan 8.190 nan 0.000 0.452 25 T N -0.814 113.769 114.554 0.049 0.000 2.746 25 T HA -0.289 4.061 4.350 0.001 0.000 0.267 25 T C 1.938 176.668 174.700 0.050 0.000 1.039 25 T CA 1.783 63.910 62.100 0.045 0.000 1.142 25 T CB -0.220 68.667 68.868 0.033 0.000 0.866 25 T HN 0.453 nan 8.240 nan 0.000 0.444 26 Q N -0.181 119.646 119.800 0.046 0.000 2.124 26 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 26 Q C 2.192 178.223 176.000 0.051 0.000 0.977 26 Q CA 1.014 56.841 55.803 0.040 0.000 0.850 26 Q CB -0.220 28.537 28.738 0.032 0.000 0.901 26 Q HN 0.292 nan 8.270 nan 0.000 0.429 27 L N 0.654 121.921 121.223 0.073 0.000 2.109 27 L HA -0.134 4.207 4.340 0.001 0.000 0.207 27 L C 1.613 178.566 176.870 0.139 0.000 1.086 27 L CA 1.784 56.683 54.840 0.098 0.000 0.760 27 L CB -0.111 42.036 42.059 0.146 0.000 0.910 27 L HN 0.008 nan 8.230 nan 0.000 0.437 28 K N -0.717 119.770 120.400 0.145 0.000 2.217 28 K HA -0.111 4.210 4.320 0.001 0.000 0.202 28 K C 1.855 178.514 176.600 0.098 0.000 1.051 28 K CA 1.216 57.592 56.287 0.149 0.000 0.952 28 K CB -0.020 32.544 32.500 0.107 0.000 0.736 28 K HN 0.431 nan 8.250 nan 0.000 0.453 29 E N 0.697 120.939 120.200 0.069 0.000 2.208 29 E HA -0.154 4.197 4.350 0.001 0.000 0.193 29 E C 1.930 178.554 176.600 0.040 0.000 0.988 29 E CA 0.799 57.228 56.400 0.048 0.000 0.828 29 E CB 0.179 29.901 29.700 0.036 0.000 0.763 29 E HN 0.323 nan 8.360 nan 0.000 0.478 30 Q N -0.051 119.772 119.800 0.038 0.000 2.096 30 Q HA -0.010 4.331 4.340 0.001 0.000 0.197 30 Q C 0.287 176.297 176.000 0.016 0.000 0.964 30 Q CA 0.724 56.537 55.803 0.016 0.000 0.838 30 Q CB 0.683 29.421 28.738 -0.001 0.000 0.906 30 Q HN 0.020 nan 8.270 nan 0.000 0.444 31 V N 2.427 122.365 119.914 0.040 0.000 2.315 31 V HA 0.273 4.394 4.120 0.001 0.000 0.265 31 V C -2.505 173.666 176.094 0.128 0.000 1.019 31 V CA -1.758 60.574 62.300 0.054 0.000 0.824 31 V CB 0.748 32.565 31.823 -0.011 0.000 1.072 31 V HN 0.023 nan 8.190 nan 0.000 0.448 32 P HA 0.283 nan 4.420 nan 0.000 0.265 32 P C 1.171 178.542 177.300 0.118 0.000 1.193 32 P CA 1.506 64.663 63.100 0.096 0.000 0.765 32 P CB 0.889 32.627 31.700 0.062 0.000 0.823 33 G N 2.440 111.310 108.800 0.116 0.000 2.284 33 G HA2 -0.276 3.685 3.960 0.001 0.000 0.230 33 G HA3 -0.276 3.685 3.960 0.001 0.000 0.230 33 G C 0.040 175.032 174.900 0.153 0.000 1.021 33 G CA -0.356 44.811 45.100 0.111 0.000 0.619 33 G HN 0.552 nan 8.290 nan 0.000 0.510 34 F N 3.779 123.770 119.950 0.067 0.000 2.495 34 F HA 0.538 5.066 4.527 0.001 0.000 0.365 34 F C 0.704 176.556 175.800 0.087 0.000 1.090 34 F CA 0.672 58.730 58.000 0.096 0.000 1.235 34 F CB 1.118 40.179 39.000 0.101 0.000 1.119 34 F HN 0.369 nan 8.300 nan 0.000 0.562 35 T N 4.896 119.036 114.554 -0.689 0.000 2.949 35 T HA 0.477 4.827 4.350 0.001 0.000 0.300 35 T C -2.963 171.354 174.700 -0.639 0.000 0.988 35 T CA -2.152 59.639 62.100 -0.515 0.000 0.993 35 T CB 1.404 70.141 68.868 -0.218 0.000 0.984 35 T HN 0.292 nan 8.240 nan 0.000 0.442 36 P HA 0.329 nan 4.420 nan 0.000 0.267 36 P C -0.458 176.850 177.300 0.013 0.000 1.205 36 P CA -0.345 62.669 63.100 -0.144 0.000 0.765 36 P CB 0.456 32.127 31.700 -0.049 0.000 0.828 37 R N 3.102 123.699 120.500 0.163 0.000 2.621 37 R HA 0.660 5.001 4.340 0.001 0.000 0.292 37 R C -1.591 174.695 176.300 -0.022 0.000 0.969 37 R CA -0.938 55.130 56.100 -0.053 0.000 0.887 37 R CB 0.895 31.063 30.300 -0.220 0.000 1.180 37 R HN 0.334 nan 8.270 nan 0.000 0.450 38 L N 2.923 124.138 121.223 -0.012 0.000 2.362 38 L HA 0.845 5.186 4.340 0.001 0.000 0.271 38 L C -1.591 175.290 176.870 0.018 0.000 1.002 38 L CA -0.277 54.572 54.840 0.015 0.000 0.818 38 L CB 2.174 44.240 42.059 0.010 0.000 1.298 38 L HN 0.774 nan 8.230 nan 0.000 0.420 39 A N 5.578 128.439 122.820 0.068 0.000 2.359 39 A HA 0.765 5.086 4.320 0.001 0.000 0.303 39 A C -1.178 176.484 177.584 0.131 0.000 1.066 39 A CA -0.367 51.716 52.037 0.075 0.000 0.730 39 A CB 0.834 19.850 19.000 0.026 0.000 1.211 39 A HN 0.649 nan 8.150 nan 0.000 0.439 40 I N 3.033 123.667 120.570 0.106 0.000 2.354 40 I HA 0.256 4.427 4.170 0.001 0.000 0.286 40 I C -0.771 175.443 176.117 0.160 0.000 1.007 40 I CA -0.705 60.662 61.300 0.111 0.000 1.167 40 I CB 1.553 39.570 38.000 0.028 0.000 1.320 40 I HN 0.556 nan 8.210 nan 0.000 0.458 41 L N 7.473 128.779 121.223 0.139 0.000 2.276 41 L HA 0.402 4.743 4.340 0.001 0.000 0.286 41 L C -0.355 176.559 176.870 0.074 0.000 1.061 41 L CA 0.319 55.209 54.840 0.083 0.000 0.807 41 L CB 1.120 43.235 42.059 0.094 0.000 1.177 41 L HN 0.626 nan 8.230 nan 0.000 0.429 42 Q N 3.750 123.581 119.800 0.051 0.000 2.353 42 Q HA 0.633 4.974 4.340 0.001 0.000 0.268 42 Q C -1.920 174.066 176.000 -0.023 0.000 1.045 42 Q CA -0.805 55.032 55.803 0.057 0.000 0.811 42 Q CB 2.218 31.063 28.738 0.179 0.000 1.305 42 Q HN 0.534 nan 8.270 nan 0.000 0.447 43 V N 3.698 123.604 119.914 -0.013 0.000 2.378 43 V HA 0.794 4.915 4.120 0.001 0.000 0.288 43 V C 0.505 176.589 176.094 -0.016 0.000 1.016 43 V CA 0.532 62.812 62.300 -0.034 0.000 0.840 43 V CB 0.542 32.352 31.823 -0.021 0.000 0.994 43 V HN 1.083 nan 8.190 nan 0.000 0.431 44 G N 4.954 113.738 108.800 -0.027 0.000 2.428 44 G HA2 -0.100 3.861 3.960 0.001 0.000 0.202 44 G HA3 -0.100 3.861 3.960 0.001 0.000 0.202 44 G C -0.366 174.526 174.900 -0.014 0.000 1.247 44 G CA 0.111 45.201 45.100 -0.016 0.000 1.020 44 G HN 1.057 nan 8.290 nan 0.000 0.529 45 N N -0.338 118.357 118.700 -0.009 0.000 2.581 45 N HA 0.217 4.957 4.740 0.001 0.000 0.274 45 N C 0.053 175.556 175.510 -0.012 0.000 1.629 45 N CA -0.199 52.847 53.050 -0.007 0.000 0.884 45 N CB 0.337 38.816 38.487 -0.015 0.000 1.423 45 N HN 0.698 nan 8.380 nan 0.000 0.507 46 R N 0.166 120.659 120.500 -0.012 0.000 2.537 46 R HA 0.085 4.426 4.340 0.001 0.000 0.280 46 R C 0.299 176.567 176.300 -0.053 0.000 1.058 46 R CA -0.167 55.916 56.100 -0.028 0.000 1.057 46 R CB 0.610 30.895 30.300 -0.023 0.000 0.973 46 R HN 0.276 nan 8.270 nan 0.000 0.438 47 D N 1.906 122.265 120.400 -0.068 0.000 2.117 47 D HA -0.173 4.467 4.640 0.001 0.000 0.197 47 D C 1.383 177.580 176.300 -0.171 0.000 0.987 47 D CA 1.593 55.537 54.000 -0.093 0.000 0.829 47 D CB -0.101 40.652 40.800 -0.079 0.000 0.961 47 D HN 0.626 nan 8.370 nan 0.000 0.460 48 D N 0.154 120.420 120.400 -0.224 0.000 2.117 48 D HA -0.086 4.555 4.640 0.001 0.000 0.197 48 D C 1.799 177.748 176.300 -0.585 0.000 0.987 48 D CA 0.967 54.684 54.000 -0.473 0.000 0.829 48 D CB -0.705 39.852 40.800 -0.404 0.000 0.961 48 D HN -0.026 nan 8.370 nan 0.000 0.460 49 S N 0.346 115.908 115.700 -0.230 0.000 2.402 49 S HA -0.087 4.383 4.470 0.001 0.000 0.229 49 S C 1.666 176.229 174.600 -0.062 0.000 1.021 49 S CA 0.788 58.952 58.200 -0.061 0.000 0.974 49 S CB -0.253 62.956 63.200 0.016 0.000 0.800 49 S HN 0.273 nan 8.310 nan 0.000 0.484 50 N N 1.572 120.220 118.700 -0.086 0.000 2.142 50 N HA -0.031 4.710 4.740 0.001 0.000 0.186 50 N C 1.684 177.148 175.510 -0.078 0.000 1.023 50 N CA 0.718 53.740 53.050 -0.047 0.000 0.852 50 N CB -0.626 37.845 38.487 -0.027 0.000 0.998 50 N HN 0.333 nan 8.380 nan 0.000 0.424 51 L N 0.260 121.394 121.223 -0.149 0.000 2.017 51 L HA -0.100 4.240 4.340 0.001 0.000 0.208 51 L C 1.914 178.775 176.870 -0.016 0.000 1.073 51 L CA 1.561 56.323 54.840 -0.130 0.000 0.745 51 L CB -1.025 40.889 42.059 -0.243 0.000 0.894 51 L HN 0.201 nan 8.230 nan 0.000 0.432 52 Y N -0.538 119.736 120.300 -0.044 0.000 2.207 52 Y HA -0.248 4.302 4.550 0.001 0.000 0.287 52 Y C 2.492 178.344 175.900 -0.078 0.000 1.156 52 Y CA 1.053 59.122 58.100 -0.051 0.000 1.182 52 Y CB -0.226 38.209 38.460 -0.042 0.000 0.979 52 Y HN 0.238 nan 8.280 nan 0.000 0.521 53 I N 0.065 120.659 120.570 0.040 0.000 2.202 53 I HA -0.307 3.864 4.170 0.001 0.000 0.242 53 I C 1.842 177.891 176.117 -0.112 0.000 1.091 53 I CA 0.947 62.178 61.300 -0.116 0.000 1.368 53 I CB -0.442 37.355 38.000 -0.338 0.000 1.058 53 I HN 0.266 nan 8.210 nan 0.000 0.410 54 N N 0.781 119.435 118.700 -0.077 0.000 2.094 54 N HA -0.155 4.586 4.740 0.001 0.000 0.191 54 N C 1.909 177.408 175.510 -0.018 0.000 1.023 54 N CA 1.220 54.243 53.050 -0.044 0.000 0.857 54 N CB -0.660 37.814 38.487 -0.023 0.000 1.013 54 N HN 0.160 nan 8.380 nan 0.000 0.426 55 V N 1.448 121.368 119.914 0.010 0.000 2.343 55 V HA -0.220 3.901 4.120 0.001 0.000 0.247 55 V C 2.136 178.229 176.094 -0.001 0.000 1.051 55 V CA 1.565 63.876 62.300 0.019 0.000 1.036 55 V CB -0.365 31.491 31.823 0.055 0.000 0.654 55 V HN 0.339 nan 8.190 nan 0.000 0.451 56 K N -0.259 120.133 120.400 -0.012 0.000 2.057 56 K HA -0.068 4.253 4.320 0.001 0.000 0.206 56 K C 2.109 178.691 176.600 -0.029 0.000 1.050 56 K CA 1.222 57.493 56.287 -0.027 0.000 0.935 56 K CB -0.266 32.210 32.500 -0.040 0.000 0.715 56 K HN 0.352 nan 8.250 nan 0.000 0.439 57 L N 1.151 122.350 121.223 -0.040 0.000 2.046 57 L HA -0.187 4.154 4.340 0.001 0.000 0.208 57 L C 2.642 179.503 176.870 -0.015 0.000 1.077 57 L CA 1.296 56.117 54.840 -0.031 0.000 0.747 57 L CB -0.417 41.619 42.059 -0.039 0.000 0.896 57 L HN 0.207 nan 8.230 nan 0.000 0.432 58 K N 0.405 120.798 120.400 -0.012 0.000 2.057 58 K HA -0.190 4.131 4.320 0.001 0.000 0.207 58 K C 2.136 178.734 176.600 -0.003 0.000 1.049 58 K CA 1.416 57.700 56.287 -0.005 0.000 0.931 58 K CB -0.049 32.450 32.500 -0.002 0.000 0.714 58 K HN 0.261 nan 8.250 nan 0.000 0.440 59 A N 1.032 123.850 122.820 -0.005 0.000 1.898 59 A HA -0.074 4.247 4.320 0.001 0.000 0.216 59 A C 2.306 179.889 177.584 -0.002 0.000 1.181 59 A CA 1.742 53.778 52.037 -0.003 0.000 0.620 59 A CB -0.784 18.213 19.000 -0.005 0.000 0.819 59 A HN 0.480 nan 8.150 nan 0.000 0.442 60 A N -0.134 122.683 122.820 -0.005 0.000 1.849 60 A HA -0.261 4.059 4.320 0.001 0.000 0.217 60 A C 2.024 179.607 177.584 -0.002 0.000 1.202 60 A CA 2.057 54.092 52.037 -0.004 0.000 0.629 60 A CB -0.857 18.139 19.000 -0.008 0.000 0.834 60 A HN 0.655 nan 8.150 nan 0.000 0.447 61 E N -0.237 119.961 120.200 -0.003 0.000 2.086 61 E HA -0.282 4.069 4.350 0.001 0.000 0.200 61 E C 1.903 178.503 176.600 0.001 0.000 1.012 61 E CA 1.806 58.205 56.400 -0.002 0.000 0.812 61 E CB -0.208 29.491 29.700 -0.002 0.000 0.743 61 E HN 0.757 nan 8.360 nan 0.000 0.453 62 E N -0.233 119.968 120.200 0.002 0.000 2.204 62 E HA -0.156 4.195 4.350 0.001 0.000 0.195 62 E C 2.014 178.618 176.600 0.007 0.000 0.990 62 E CA 0.896 57.299 56.400 0.004 0.000 0.821 62 E CB -0.003 29.700 29.700 0.004 0.000 0.750 62 E HN 0.435 nan 8.360 nan 0.000 0.477 63 I N -0.800 119.774 120.570 0.007 0.000 3.030 63 I HA 0.037 4.208 4.170 0.001 0.000 0.270 63 I C 1.439 177.564 176.117 0.013 0.000 1.211 63 I CA 0.569 61.876 61.300 0.012 0.000 1.479 63 I CB 0.438 38.446 38.000 0.013 0.000 1.105 63 I HN 0.263 nan 8.210 nan 0.000 0.447 64 G N 1.395 110.200 108.800 0.007 0.000 2.168 64 G HA2 -0.192 3.769 3.960 0.001 0.000 0.197 64 G HA3 -0.192 3.769 3.960 0.001 0.000 0.197 64 G C 0.228 175.124 174.900 -0.006 0.000 0.997 64 G CA -0.546 44.556 45.100 0.004 0.000 0.658 64 G HN 0.229 nan 8.290 nan 0.000 0.513 65 I N 1.049 121.616 120.570 -0.005 0.000 2.428 65 I HA 0.291 4.462 4.170 0.001 0.000 0.289 65 I C 0.785 176.890 176.117 -0.020 0.000 1.019 65 I CA -0.447 60.846 61.300 -0.012 0.000 1.351 65 I CB 1.403 39.404 38.000 0.002 0.000 1.412 65 I HN 0.048 nan 8.210 nan 0.000 0.513 66 K N 6.085 126.464 120.400 -0.035 0.000 2.267 66 K HA 0.579 4.900 4.320 0.001 0.000 0.282 66 K C -0.807 175.775 176.600 -0.030 0.000 1.078 66 K CA -0.376 55.889 56.287 -0.038 0.000 0.903 66 K CB 0.784 33.248 32.500 -0.061 0.000 1.111 66 K HN 0.738 nan 8.250 nan 0.000 0.475 67 A N 3.718 126.528 122.820 -0.016 0.000 2.318 67 A HA 0.447 4.768 4.320 0.001 0.000 0.324 67 A C -0.678 176.911 177.584 0.008 0.000 1.170 67 A CA -0.635 51.399 52.037 -0.006 0.000 0.810 67 A CB 1.324 20.321 19.000 -0.005 0.000 1.198 67 A HN 0.693 nan 8.150 nan 0.000 0.484 68 T N 2.037 116.601 114.554 0.017 0.000 2.824 68 T HA 0.441 4.792 4.350 0.001 0.000 0.280 68 T C -0.564 174.198 174.700 0.103 0.000 0.995 68 T CA -0.092 62.029 62.100 0.036 0.000 1.009 68 T CB 0.635 69.504 68.868 0.001 0.000 0.955 68 T HN 0.681 nan 8.240 nan 0.000 0.452 69 H N 2.729 121.785 119.070 -0.022 0.000 2.589 69 H HA 0.549 5.106 4.556 0.001 0.000 0.335 69 H C -1.154 174.151 175.328 -0.038 0.000 1.019 69 H CA -0.916 55.118 56.048 -0.023 0.000 1.213 69 H CB 0.638 30.389 29.762 -0.019 0.000 1.472 69 H HN 0.473 nan 8.280 nan 0.000 0.508 70 I N 5.729 126.256 120.570 -0.071 0.000 2.382 70 I HA 0.212 4.383 4.170 0.001 0.000 0.286 70 I C -0.369 175.559 176.117 -0.314 0.000 1.002 70 I CA -0.519 60.652 61.300 -0.215 0.000 1.135 70 I CB 1.629 39.537 38.000 -0.153 0.000 1.288 70 I HN 0.355 nan 8.210 nan 0.000 0.448 71 K N 7.965 128.124 120.400 -0.400 0.000 2.367 71 K HA 0.555 4.876 4.320 0.001 0.000 0.263 71 K C -1.136 175.323 176.600 -0.234 0.000 1.000 71 K CA -0.547 55.556 56.287 -0.306 0.000 0.891 71 K CB 0.993 33.291 32.500 -0.337 0.000 1.117 71 K HN 0.596 nan 8.250 nan 0.000 0.443 72 L N 6.024 127.114 121.223 -0.221 0.000 2.357 72 L HA 0.458 4.799 4.340 0.001 0.000 0.273 72 L C -1.774 175.032 176.870 -0.106 0.000 1.080 72 L CA -2.193 52.527 54.840 -0.199 0.000 0.803 72 L CB 0.903 42.811 42.059 -0.252 0.000 1.174 72 L HN 0.527 nan 8.230 nan 0.000 0.443 73 P HA 0.074 nan 4.420 nan 0.000 0.271 73 P C -0.106 177.176 177.300 -0.030 0.000 1.244 73 P CA -0.291 62.783 63.100 -0.043 0.000 0.793 73 P CB 0.707 32.390 31.700 -0.028 0.000 0.984 74 R N -0.075 120.413 120.500 -0.020 0.000 2.189 74 R HA -0.050 4.291 4.340 0.001 0.000 0.223 74 R C 1.888 178.184 176.300 -0.006 0.000 1.092 74 R CA 1.821 57.914 56.100 -0.012 0.000 0.989 74 R CB -1.010 29.284 30.300 -0.010 0.000 0.876 74 R HN 0.639 nan 8.270 nan 0.000 0.457 75 T N -1.999 112.552 114.554 -0.005 0.000 3.160 75 T HA -0.003 4.347 4.350 0.001 0.000 0.257 75 T C 0.829 175.533 174.700 0.007 0.000 1.147 75 T CA 0.150 62.251 62.100 0.002 0.000 1.064 75 T CB -0.178 68.692 68.868 0.002 0.000 0.949 75 T HN -0.074 nan 8.240 nan 0.000 0.526 76 T N 3.843 118.400 114.554 0.005 0.000 2.940 76 T HA 0.340 4.691 4.350 0.001 0.000 0.309 76 T C 0.708 175.421 174.700 0.022 0.000 1.056 76 T CA 0.165 62.274 62.100 0.015 0.000 1.137 76 T CB 0.823 69.692 68.868 0.000 0.000 0.976 76 T HN 0.671 nan 8.240 nan 0.000 0.547 77 T N -0.368 114.207 114.554 0.034 0.000 2.952 77 T HA 0.390 4.741 4.350 0.001 0.000 0.286 77 T C 1.185 175.910 174.700 0.041 0.000 1.024 77 T CA -0.995 61.124 62.100 0.032 0.000 1.029 77 T CB 1.573 70.459 68.868 0.030 0.000 1.094 77 T HN 0.637 nan 8.240 nan 0.000 0.515 78 E N 0.295 120.516 120.200 0.035 0.000 2.110 78 E HA -0.167 4.184 4.350 0.001 0.000 0.193 78 E C 2.066 178.695 176.600 0.049 0.000 0.988 78 E CA 1.285 57.709 56.400 0.040 0.000 0.804 78 E CB -0.206 29.513 29.700 0.032 0.000 0.745 78 E HN 0.684 nan 8.360 nan 0.000 0.458 79 S N 0.103 115.828 115.700 0.042 0.000 2.368 79 S HA -0.188 4.282 4.470 0.001 0.000 0.225 79 S C 1.739 176.371 174.600 0.053 0.000 1.030 79 S CA 1.459 59.683 58.200 0.039 0.000 0.999 79 S CB -0.194 63.022 63.200 0.027 0.000 0.844 79 S HN 0.334 nan 8.310 nan 0.000 0.459 80 E N 0.055 120.299 120.200 0.072 0.000 2.106 80 E HA -0.069 4.282 4.350 0.001 0.000 0.192 80 E C 2.153 178.883 176.600 0.216 0.000 0.984 80 E CA 1.253 57.725 56.400 0.121 0.000 0.806 80 E CB -0.170 29.613 29.700 0.138 0.000 0.750 80 E HN 0.394 nan 8.360 nan 0.000 0.458 81 V N 1.470 121.483 119.914 0.164 0.000 2.407 81 V HA -0.254 3.867 4.120 0.001 0.000 0.248 81 V C 2.271 178.469 176.094 0.173 0.000 1.055 81 V CA 1.274 63.677 62.300 0.172 0.000 1.049 81 V CB -0.320 31.557 31.823 0.091 0.000 0.662 81 V HN 0.334 nan 8.190 nan 0.000 0.455 82 M N -0.527 119.141 119.600 0.114 0.000 2.279 82 M HA -0.154 4.327 4.480 0.001 0.000 0.264 82 M C 2.088 178.427 176.300 0.066 0.000 1.062 82 M CA 1.575 56.928 55.300 0.087 0.000 1.099 82 M CB -1.115 31.519 32.600 0.058 0.000 1.394 82 M HN 0.273 nan 8.290 nan 0.000 0.426 83 K N -0.730 119.699 120.400 0.049 0.000 2.057 83 K HA -0.128 4.193 4.320 0.001 0.000 0.206 83 K C 1.840 178.376 176.600 -0.108 0.000 1.050 83 K CA 1.338 57.590 56.287 -0.058 0.000 0.935 83 K CB -0.113 32.304 32.500 -0.139 0.000 0.715 83 K HN 0.199 nan 8.250 nan 0.000 0.439 84 Y N 0.469 120.750 120.300 -0.031 0.000 2.220 84 Y HA -0.104 4.447 4.550 0.001 0.000 0.291 84 Y C 1.931 177.768 175.900 -0.104 0.000 1.129 84 Y CA 1.020 59.081 58.100 -0.065 0.000 1.161 84 Y CB -0.094 38.337 38.460 -0.048 0.000 0.997 84 Y HN -0.012 nan 8.280 nan 0.000 0.522 85 I N -0.707 119.939 120.570 0.126 0.000 2.163 85 I HA -0.342 3.828 4.170 0.001 0.000 0.243 85 I C 2.140 178.263 176.117 0.011 0.000 1.085 85 I CA 1.780 63.143 61.300 0.106 0.000 1.347 85 I CB -0.624 37.513 38.000 0.228 0.000 1.044 85 I HN 0.205 nan 8.210 nan 0.000 0.408 86 T N -0.009 114.555 114.554 0.016 0.000 2.788 86 T HA -0.143 4.208 4.350 0.001 0.000 0.268 86 T C 2.101 176.760 174.700 -0.069 0.000 1.044 86 T CA 1.671 63.767 62.100 -0.007 0.000 1.139 86 T CB -0.139 68.723 68.868 -0.010 0.000 0.867 86 T HN 0.296 nan 8.240 nan 0.000 0.454 87 S N 1.342 116.974 115.700 -0.114 0.000 2.368 87 S HA 0.051 4.522 4.470 0.001 0.000 0.225 87 S C 2.007 176.491 174.600 -0.194 0.000 1.030 87 S CA 0.862 58.976 58.200 -0.144 0.000 0.999 87 S CB -0.411 62.689 63.200 -0.166 0.000 0.844 87 S HN 0.363 nan 8.310 nan 0.000 0.459 88 L N 1.566 122.591 121.223 -0.330 0.000 2.141 88 L HA -0.075 4.265 4.340 0.001 0.000 0.209 88 L C 2.147 178.750 176.870 -0.444 0.000 1.094 88 L CA 0.694 55.177 54.840 -0.595 0.000 0.763 88 L CB -0.528 40.731 42.059 -1.333 0.000 0.908 88 L HN 0.244 nan 8.230 nan 0.000 0.437 89 N N 0.227 118.798 118.700 -0.216 0.000 2.142 89 N HA -0.157 4.584 4.740 0.001 0.000 0.186 89 N C 1.616 177.133 175.510 0.013 0.000 1.023 89 N CA 1.198 54.274 53.050 0.044 0.000 0.852 89 N CB -0.025 38.535 38.487 0.121 0.000 0.998 89 N HN 0.419 nan 8.380 nan 0.000 0.424 90 E N 0.065 120.246 120.200 -0.031 0.000 2.435 90 E HA -0.044 4.307 4.350 0.001 0.000 0.195 90 E C -0.229 176.348 176.600 -0.038 0.000 1.029 90 E CA 0.025 56.415 56.400 -0.018 0.000 0.865 90 E CB 0.124 29.811 29.700 -0.022 0.000 0.833 90 E HN 0.181 nan 8.360 nan 0.000 0.510 91 D N 0.955 121.303 120.400 -0.087 0.000 2.416 91 D HA -0.004 4.637 4.640 0.001 0.000 0.240 91 D C 0.867 177.098 176.300 -0.115 0.000 1.250 91 D CA -0.020 53.917 54.000 -0.105 0.000 0.967 91 D CB 0.596 41.306 40.800 -0.151 0.000 1.059 91 D HN -0.024 nan 8.370 nan 0.000 0.512 92 S N 1.478 117.140 115.700 -0.063 0.000 2.440 92 S HA -0.262 4.209 4.470 0.001 0.000 0.240 92 S C 1.896 176.346 174.600 -0.250 0.000 1.014 92 S CA 1.649 59.815 58.200 -0.057 0.000 0.980 92 S CB -0.646 62.605 63.200 0.085 0.000 0.775 92 S HN 0.605 nan 8.310 nan 0.000 0.499 93 T N -0.560 113.844 114.554 -0.250 0.000 2.985 93 T HA 0.145 4.496 4.350 0.001 0.000 0.266 93 T C 0.648 174.945 174.700 -0.671 0.000 1.076 93 T CA 0.204 62.077 62.100 -0.380 0.000 1.135 93 T CB -0.615 68.125 68.868 -0.213 0.000 0.890 93 T HN 0.208 nan 8.240 nan 0.000 0.480 94 V N 3.142 122.767 119.914 -0.482 0.000 2.389 94 V HA 0.199 4.320 4.120 0.001 0.000 0.264 94 V C 1.147 176.993 176.094 -0.414 0.000 1.049 94 V CA -0.611 61.441 62.300 -0.413 0.000 0.932 94 V CB 0.502 32.190 31.823 -0.226 0.000 1.011 94 V HN 0.480 nan 8.190 nan 0.000 0.475 95 H N 3.598 122.603 119.070 -0.108 0.000 2.355 95 H HA 0.217 4.774 4.556 0.001 0.000 0.303 95 H C 1.148 176.500 175.328 0.040 0.000 1.061 95 H CA 1.048 57.058 56.048 -0.064 0.000 1.368 95 H CB 0.545 30.279 29.762 -0.047 0.000 1.412 95 H HN 0.652 nan 8.280 nan 0.000 0.523 96 G N 0.278 109.158 108.800 0.132 0.000 2.662 96 G HA2 0.477 4.438 3.960 0.001 0.000 0.302 96 G HA3 0.477 4.438 3.960 0.001 0.000 0.302 96 G C -1.312 173.664 174.900 0.126 0.000 1.389 96 G CA -0.623 44.511 45.100 0.057 0.000 0.998 96 G HN 0.203 nan 8.290 nan 0.000 0.502 97 F N 0.588 120.481 119.950 -0.094 0.000 2.643 97 F HA 0.876 5.404 4.527 0.001 0.000 0.314 97 F C -1.331 174.424 175.800 -0.074 0.000 1.096 97 F CA -1.542 56.415 58.000 -0.071 0.000 0.953 97 F CB 1.830 40.803 39.000 -0.045 0.000 1.345 97 F HN 0.620 nan 8.300 nan 0.000 0.468 98 L N 0.329 121.564 121.223 0.020 0.000 2.415 98 L HA 0.907 5.247 4.340 0.001 0.000 0.256 98 L C -1.852 175.047 176.870 0.048 0.000 1.010 98 L CA -1.240 53.545 54.840 -0.092 0.000 0.826 98 L CB 1.975 43.977 42.059 -0.095 0.000 1.405 98 L HN 0.567 nan 8.230 nan 0.000 0.410 99 V N 1.504 121.421 119.914 0.005 0.000 2.328 99 V HA 0.415 4.535 4.120 0.001 0.000 0.278 99 V C 0.048 176.155 176.094 0.021 0.000 1.021 99 V CA -0.289 62.038 62.300 0.045 0.000 0.838 99 V CB 1.014 32.864 31.823 0.045 0.000 0.999 99 V HN 0.898 nan 8.190 nan 0.000 0.447 100 Q N 4.391 124.212 119.800 0.035 0.000 2.300 100 Q HA 0.363 4.704 4.340 0.001 0.000 0.280 100 Q C -1.026 174.995 176.000 0.034 0.000 1.033 100 Q CA 0.702 56.525 55.803 0.032 0.000 0.903 100 Q CB 0.614 29.379 28.738 0.046 0.000 1.195 100 Q HN 0.680 nan 8.270 nan 0.000 0.386 101 L N 5.865 127.108 121.223 0.033 0.000 2.333 101 L HA 0.683 5.024 4.340 0.001 0.000 0.269 101 L C -1.893 175.008 176.870 0.052 0.000 1.010 101 L CA -2.247 52.613 54.840 0.034 0.000 0.818 101 L CB 1.752 43.823 42.059 0.021 0.000 1.306 101 L HN 0.740 nan 8.230 nan 0.000 0.430 102 P HA 0.282 nan 4.420 nan 0.000 0.281 102 P C -0.966 176.350 177.300 0.027 0.000 1.249 102 P CA -0.569 62.549 63.100 0.031 0.000 0.810 102 P CB 1.054 32.772 31.700 0.029 0.000 1.008 103 L N 1.594 122.830 121.223 0.021 0.000 2.453 103 L HA 0.123 4.464 4.340 0.001 0.000 0.272 103 L C 0.747 177.624 176.870 0.013 0.000 1.182 103 L CA 0.255 55.105 54.840 0.017 0.000 0.858 103 L CB -0.217 41.852 42.059 0.016 0.000 1.120 103 L HN 0.401 nan 8.230 nan 0.000 0.474 104 D N 2.379 122.784 120.400 0.008 0.000 2.477 104 D HA 0.315 4.956 4.640 0.001 0.000 0.239 104 D C -0.733 175.567 176.300 -0.000 0.000 1.102 104 D CA 0.066 54.068 54.000 0.004 0.000 0.901 104 D CB 0.951 41.752 40.800 0.002 0.000 1.026 104 D HN 0.394 nan 8.370 nan 0.000 0.515 105 S N 2.095 117.797 115.700 0.002 0.000 2.569 105 S HA 0.275 4.746 4.470 0.001 0.000 0.280 105 S C 0.701 175.302 174.600 0.003 0.000 1.111 105 S CA -0.686 57.515 58.200 0.001 0.000 0.887 105 S CB 1.170 64.373 63.200 0.004 0.000 1.095 105 S HN 0.356 nan 8.310 nan 0.000 0.476 106 E N 1.831 122.033 120.200 0.002 0.000 2.435 106 E HA 0.102 4.453 4.350 0.001 0.000 0.195 106 E C 0.108 176.711 176.600 0.005 0.000 1.029 106 E CA 0.166 56.568 56.400 0.003 0.000 0.865 106 E CB -0.104 29.597 29.700 0.002 0.000 0.833 106 E HN 0.379 nan 8.360 nan 0.000 0.510 107 N N 1.014 119.718 118.700 0.007 0.000 2.482 107 N HA 0.179 4.920 4.740 0.001 0.000 0.279 107 N C -0.759 174.757 175.510 0.010 0.000 1.182 107 N CA -0.446 52.609 53.050 0.009 0.000 0.969 107 N CB 1.631 40.125 38.487 0.011 0.000 1.201 107 N HN -0.112 nan 8.380 nan 0.000 0.523 108 S N 0.831 116.537 115.700 0.011 0.000 2.474 108 S HA 0.418 4.888 4.470 0.001 0.000 0.276 108 S C 0.271 174.879 174.600 0.014 0.000 1.227 108 S CA -0.376 57.831 58.200 0.011 0.000 1.050 108 S CB -0.070 63.136 63.200 0.010 0.000 0.939 108 S HN 0.293 nan 8.310 nan 0.000 0.490 109 I N 3.276 123.855 120.570 0.015 0.000 2.498 109 I HA 0.283 4.454 4.170 0.001 0.000 0.290 109 I C -0.148 175.980 176.117 0.018 0.000 1.032 109 I CA -0.744 60.568 61.300 0.019 0.000 1.073 109 I CB 1.698 39.710 38.000 0.021 0.000 1.251 109 I HN 0.454 nan 8.210 nan 0.000 0.426 110 N N 4.155 122.867 118.700 0.019 0.000 2.402 110 N HA 0.107 4.848 4.740 0.001 0.000 0.252 110 N C 0.769 176.291 175.510 0.020 0.000 1.118 110 N CA 0.238 53.299 53.050 0.018 0.000 0.945 110 N CB 1.253 39.751 38.487 0.017 0.000 1.147 110 N HN 0.588 nan 8.380 nan 0.000 0.495 111 T N 2.653 117.218 114.554 0.018 0.000 2.720 111 T HA -0.194 4.157 4.350 0.001 0.000 0.268 111 T C 1.471 176.181 174.700 0.017 0.000 1.037 111 T CA 1.334 63.444 62.100 0.018 0.000 1.144 111 T CB 0.014 68.891 68.868 0.015 0.000 0.864 111 T HN 0.681 nan 8.240 nan 0.000 0.444 112 E N 0.839 121.048 120.200 0.015 0.000 2.150 112 E HA -0.159 4.192 4.350 0.001 0.000 0.193 112 E C 2.025 178.636 176.600 0.018 0.000 0.985 112 E CA 1.054 57.462 56.400 0.014 0.000 0.814 112 E CB 0.024 29.731 29.700 0.012 0.000 0.752 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 E N -0.254 119.959 120.200 0.021 0.000 2.107 113 E HA -0.127 4.224 4.350 0.001 0.000 0.191 113 E C 2.148 178.769 176.600 0.034 0.000 0.982 113 E CA 1.078 57.493 56.400 0.026 0.000 0.809 113 E CB 0.233 29.948 29.700 0.025 0.000 0.756 113 E HN 0.140 nan 8.360 nan 0.000 0.459 114 V N 1.573 121.509 119.914 0.036 0.000 2.307 114 V HA -0.231 3.889 4.120 0.001 0.000 0.245 114 V C 2.206 178.329 176.094 0.048 0.000 1.045 114 V CA 1.152 63.483 62.300 0.050 0.000 1.024 114 V CB -0.268 31.585 31.823 0.049 0.000 0.651 114 V HN 0.297 nan 8.190 nan 0.000 0.449 115 I N 0.683 121.268 120.570 0.026 0.000 2.252 115 I HA -0.155 4.016 4.170 0.001 0.000 0.245 115 I C 2.019 178.136 176.117 -0.002 0.000 1.102 115 I CA 1.468 62.769 61.300 0.001 0.000 1.385 115 I CB -1.275 36.720 38.000 -0.008 0.000 1.064 115 I HN 0.392 nan 8.210 nan 0.000 0.414 116 N N 1.052 119.760 118.700 0.014 0.000 2.571 116 N HA 0.003 4.743 4.740 0.001 0.000 0.189 116 N C 1.631 177.160 175.510 0.032 0.000 1.154 116 N CA 0.779 53.840 53.050 0.017 0.000 0.907 116 N CB 0.204 38.703 38.487 0.019 0.000 0.977 116 N HN 0.310 nan 8.380 nan 0.000 0.449 117 A N 0.342 123.191 122.820 0.048 0.000 2.132 117 A HA 0.155 4.475 4.320 0.001 0.000 0.213 117 A C 1.036 178.682 177.584 0.103 0.000 1.154 117 A CA -0.151 51.930 52.037 0.073 0.000 0.753 117 A CB -0.022 19.030 19.000 0.086 0.000 0.826 117 A HN 0.138 nan 8.150 nan 0.000 0.469 118 I N 1.397 122.011 120.570 0.074 0.000 2.683 118 I HA 0.129 4.300 4.170 0.001 0.000 0.286 118 I C 0.947 177.086 176.117 0.037 0.000 1.175 118 I CA -0.344 60.980 61.300 0.040 0.000 1.429 118 I CB 0.837 38.691 38.000 -0.243 0.000 1.371 118 I HN 0.274 nan 8.210 nan 0.000 0.569 119 A N 10.004 132.892 122.820 0.114 0.000 2.492 119 A HA 0.212 4.533 4.320 0.001 0.000 0.254 119 A C -1.036 176.588 177.584 0.065 0.000 1.091 119 A CA -1.094 51.008 52.037 0.109 0.000 0.768 119 A CB -0.252 18.848 19.000 0.166 0.000 1.028 119 A HN 0.647 nan 8.150 nan 0.000 0.498 120 P HA -0.187 nan 4.420 nan 0.000 0.220 120 P C 0.546 177.974 177.300 0.213 0.000 1.144 120 P CA 1.341 64.506 63.100 0.108 0.000 0.800 120 P CB 0.297 32.050 31.700 0.088 0.000 0.772 121 E N 0.382 120.702 120.200 0.201 0.000 2.204 121 E HA -0.095 4.256 4.350 0.001 0.000 0.194 121 E C 1.602 178.409 176.600 0.346 0.000 0.989 121 E CA 1.108 57.681 56.400 0.288 0.000 0.824 121 E CB -0.404 29.428 29.700 0.221 0.000 0.756 121 E HN 0.408 nan 8.360 nan 0.000 0.477 122 K N 0.301 120.795 120.400 0.155 0.000 2.358 122 K HA 0.058 4.378 4.320 0.001 0.000 0.200 122 K C 0.011 176.413 176.600 -0.329 0.000 1.030 122 K CA 0.001 56.288 56.287 0.001 0.000 1.097 122 K CB 0.545 33.141 32.500 0.161 0.000 0.862 122 K HN -0.057 nan 8.250 nan 0.000 0.534 123 D N 2.092 122.314 120.400 -0.298 0.000 2.671 123 D HA -0.032 4.608 4.640 0.001 0.000 0.228 123 D C 1.169 177.048 176.300 -0.701 0.000 1.102 123 D CA -0.210 53.553 54.000 -0.396 0.000 1.044 123 D CB 0.297 41.014 40.800 -0.139 0.000 1.113 123 D HN -0.004 nan 8.370 nan 0.000 0.480 124 V N -0.752 118.632 119.914 -0.883 0.000 3.186 124 V HA -0.105 4.015 4.120 0.001 0.000 0.270 124 V C 1.364 177.176 176.094 -0.470 0.000 1.149 124 V CA 1.363 63.070 62.300 -0.988 0.000 1.160 124 V CB -0.422 31.067 31.823 -0.557 0.000 0.758 124 V HN 0.155 nan 8.190 nan 0.000 0.516 125 D N 0.512 120.714 120.400 -0.330 0.000 2.360 125 D HA 0.299 4.940 4.640 0.001 0.000 0.210 125 D C 1.721 177.971 176.300 -0.082 0.000 1.047 125 D CA 0.876 54.776 54.000 -0.167 0.000 0.854 125 D CB 0.107 40.815 40.800 -0.154 0.000 0.936 125 D HN 0.609 nan 8.370 nan 0.000 0.514 126 G N 0.998 109.764 108.800 -0.058 0.000 2.321 126 G HA2 -0.296 3.665 3.960 0.001 0.000 0.287 126 G HA3 -0.296 3.665 3.960 0.001 0.000 0.287 126 G C 0.790 175.702 174.900 0.020 0.000 1.018 126 G CA 0.545 45.676 45.100 0.051 0.000 0.855 126 G HN 0.427 nan 8.290 nan 0.000 0.507 127 L N 0.431 121.642 121.223 -0.020 0.000 2.585 127 L HA 0.154 4.494 4.340 0.001 0.000 0.226 127 L C 1.979 178.845 176.870 -0.007 0.000 1.113 127 L CA 0.665 55.497 54.840 -0.013 0.000 0.876 127 L CB -0.244 41.798 42.059 -0.029 0.000 1.072 127 L HN 0.495 nan 8.230 nan 0.000 0.468 128 T N -3.720 110.830 114.554 -0.007 0.000 2.856 128 T HA 0.068 4.418 4.350 0.001 0.000 0.306 128 T C 1.326 176.036 174.700 0.016 0.000 1.062 128 T CA -0.331 61.770 62.100 0.002 0.000 1.083 128 T CB 1.492 70.363 68.868 0.004 0.000 0.984 128 T HN -0.013 nan 8.240 nan 0.000 0.542 129 S N 0.897 116.607 115.700 0.016 0.000 2.399 129 S HA -0.045 4.426 4.470 0.001 0.000 0.231 129 S C 1.936 176.548 174.600 0.019 0.000 1.022 129 S CA 0.768 58.979 58.200 0.018 0.000 0.983 129 S CB -0.598 62.612 63.200 0.016 0.000 0.803 129 S HN 0.680 nan 8.310 nan 0.000 0.480 130 I N 1.969 122.551 120.570 0.021 0.000 2.202 130 I HA -0.174 3.997 4.170 0.001 0.000 0.242 130 I C 2.135 178.263 176.117 0.019 0.000 1.091 130 I CA 0.929 62.240 61.300 0.018 0.000 1.368 130 I CB -0.473 37.541 38.000 0.023 0.000 1.058 130 I HN 0.250 nan 8.210 nan 0.000 0.410 131 N N 1.240 119.961 118.700 0.035 0.000 2.171 131 N HA -0.076 4.665 4.740 0.001 0.000 0.184 131 N C 1.952 177.482 175.510 0.033 0.000 1.021 131 N CA 1.535 54.611 53.050 0.044 0.000 0.854 131 N CB -0.279 38.263 38.487 0.092 0.000 0.994 131 N HN 0.320 nan 8.380 nan 0.000 0.426 132 A N 0.735 123.576 122.820 0.035 0.000 1.902 132 A HA -0.015 4.306 4.320 0.001 0.000 0.217 132 A C 2.352 179.957 177.584 0.035 0.000 1.181 132 A CA 1.924 53.985 52.037 0.040 0.000 0.623 132 A CB -1.145 17.877 19.000 0.036 0.000 0.818 132 A HN 0.356 nan 8.150 nan 0.000 0.443 133 G N -0.773 108.039 108.800 0.021 0.000 2.422 133 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 133 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 133 G C 1.773 176.665 174.900 -0.013 0.000 1.140 133 G CA 0.842 45.949 45.100 0.012 0.000 0.775 133 G HN 0.568 nan 8.290 nan 0.000 0.545 134 R N -0.738 119.745 120.500 -0.028 0.000 2.066 134 R HA 0.069 4.410 4.340 0.001 0.000 0.232 134 R C 2.426 178.660 176.300 -0.110 0.000 1.131 134 R CA 1.018 57.073 56.100 -0.075 0.000 0.955 134 R CB -0.474 29.785 30.300 -0.069 0.000 0.851 134 R HN 0.361 nan 8.270 nan 0.000 0.432 135 L N 0.726 121.919 121.223 -0.049 0.000 2.056 135 L HA 0.006 4.346 4.340 0.001 0.000 0.207 135 L C 2.123 179.015 176.870 0.036 0.000 1.078 135 L CA 1.831 56.656 54.840 -0.024 0.000 0.749 135 L CB -0.596 41.493 42.059 0.051 0.000 0.901 135 L HN 0.114 nan 8.230 nan 0.000 0.433 136 A N -0.841 122.030 122.820 0.085 0.000 2.125 136 A HA -0.107 4.214 4.320 0.001 0.000 0.219 136 A C 1.888 179.597 177.584 0.208 0.000 1.156 136 A CA 1.193 53.344 52.037 0.189 0.000 0.671 136 A CB -0.409 18.669 19.000 0.130 0.000 0.794 136 A HN 0.459 nan 8.150 nan 0.000 0.459 137 R N -1.928 118.554 120.500 -0.031 0.000 2.472 137 R HA 0.252 4.593 4.340 0.001 0.000 0.279 137 R C 1.109 176.979 176.300 -0.717 0.000 0.953 137 R CA 0.577 56.588 56.100 -0.149 0.000 1.088 137 R CB -0.282 29.960 30.300 -0.096 0.000 1.197 137 R HN 0.799 nan 8.270 nan 0.000 0.536 138 G N 1.247 109.312 108.800 -1.226 0.000 2.157 138 G HA2 -0.201 3.760 3.960 0.001 0.000 0.239 138 G HA3 -0.201 3.760 3.960 0.001 0.000 0.239 138 G C -0.411 174.028 174.900 -0.767 0.000 0.982 138 G CA -0.025 44.005 45.100 -1.782 0.000 0.650 138 G HN 0.234 nan 8.290 nan 0.000 0.527 139 D N 1.029 121.147 120.400 -0.470 0.000 2.558 139 D HA 0.373 5.013 4.640 0.001 0.000 0.221 139 D C 1.367 177.544 176.300 -0.205 0.000 1.143 139 D CA -0.334 53.502 54.000 -0.272 0.000 1.010 139 D CB 0.771 41.456 40.800 -0.193 0.000 1.068 139 D HN 0.106 nan 8.370 nan 0.000 0.511 140 L N 1.128 122.236 121.223 -0.193 0.000 2.558 140 L HA 0.043 4.383 4.340 0.001 0.000 0.225 140 L C 1.976 178.780 176.870 -0.110 0.000 1.128 140 L CA 0.472 55.236 54.840 -0.127 0.000 0.868 140 L CB -0.421 41.584 42.059 -0.090 0.000 1.006 140 L HN 0.190 nan 8.230 nan 0.000 0.454 141 N N 0.147 118.779 118.700 -0.113 0.000 2.216 141 N HA -0.123 4.618 4.740 0.001 0.000 0.183 141 N C 0.665 176.101 175.510 -0.124 0.000 1.017 141 N CA 1.299 54.288 53.050 -0.102 0.000 0.861 141 N CB 0.202 38.636 38.487 -0.089 0.000 0.986 141 N HN 0.397 nan 8.380 nan 0.000 0.428 142 D N 0.093 120.417 120.400 -0.127 0.000 2.349 142 D HA 0.019 4.659 4.640 0.001 0.000 0.215 142 D C 1.151 177.347 176.300 -0.175 0.000 1.016 142 D CA 0.107 54.026 54.000 -0.135 0.000 0.870 142 D CB -0.146 40.593 40.800 -0.102 0.000 0.917 142 D HN 0.324 nan 8.370 nan 0.000 0.524 143 C N -1.449 117.743 119.300 -0.181 0.000 2.973 143 C HA 0.743 5.204 4.460 0.001 0.000 0.329 143 C C -0.407 174.443 174.990 -0.234 0.000 1.327 143 C CA -1.433 57.475 59.018 -0.184 0.000 1.632 143 C CB 0.482 28.184 27.740 -0.063 0.000 2.098 143 C HN -0.018 nan 8.230 nan 0.000 0.469 144 F N 1.339 121.281 119.950 -0.014 0.000 2.415 144 F HA 0.640 5.167 4.527 0.001 0.000 0.348 144 F C 0.443 176.237 175.800 -0.011 0.000 1.119 144 F CA -0.434 57.559 58.000 -0.012 0.000 1.069 144 F CB 1.056 40.045 39.000 -0.018 0.000 1.124 144 F HN 0.388 nan 8.300 nan 0.000 0.472 145 I N 5.242 125.923 120.570 0.186 0.000 2.488 145 I HA 0.307 4.478 4.170 0.001 0.000 0.299 145 I C -2.240 173.933 176.117 0.093 0.000 0.984 145 I CA -2.294 59.072 61.300 0.109 0.000 1.250 145 I CB 1.128 39.174 38.000 0.078 0.000 1.389 145 I HN 0.317 nan 8.210 nan 0.000 0.488 146 P HA 0.004 nan 4.420 nan 0.000 0.265 146 P C 0.387 177.701 177.300 0.023 0.000 1.193 146 P CA -0.088 63.031 63.100 0.031 0.000 0.765 146 P CB 0.405 32.121 31.700 0.027 0.000 0.823 147 C N 1.788 121.089 119.300 0.002 0.000 2.391 147 C HA -0.176 4.285 4.460 0.001 0.000 0.276 147 C C 2.526 177.512 174.990 -0.007 0.000 1.217 147 C CA 1.834 60.849 59.018 -0.005 0.000 1.766 147 C CB -1.823 25.899 27.740 -0.029 0.000 2.046 147 C HN 0.618 nan 8.230 nan 0.000 0.475 148 T N 1.376 115.921 114.554 -0.015 0.000 2.708 148 T HA -0.104 4.247 4.350 0.001 0.000 0.266 148 T C -0.269 174.433 174.700 0.002 0.000 1.037 148 T CA 1.879 63.969 62.100 -0.015 0.000 1.146 148 T CB -1.354 67.500 68.868 -0.023 0.000 0.865 148 T HN 0.425 nan 8.240 nan 0.000 0.435 149 P HA -0.010 nan 4.420 nan 0.000 0.216 149 P C 1.422 178.736 177.300 0.023 0.000 1.153 149 P CA 1.098 64.213 63.100 0.025 0.000 0.848 149 P CB -0.010 31.713 31.700 0.039 0.000 0.787 150 K N -0.791 119.623 120.400 0.025 0.000 2.063 150 K HA -0.086 4.235 4.320 0.001 0.000 0.208 150 K C 2.316 178.925 176.600 0.014 0.000 1.048 150 K CA 1.687 57.989 56.287 0.025 0.000 0.928 150 K CB -1.059 31.460 32.500 0.032 0.000 0.713 150 K HN 0.167 nan 8.250 nan 0.000 0.442 151 G N 0.770 109.575 108.800 0.008 0.000 2.408 151 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 151 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 151 G C 1.600 176.502 174.900 0.003 0.000 1.150 151 G CA 0.812 45.914 45.100 0.002 0.000 0.776 151 G HN 0.305 nan 8.290 nan 0.000 0.542 152 C N -0.272 119.031 119.300 0.006 0.000 2.453 152 C HA 0.062 4.523 4.460 0.001 0.000 0.277 152 C C 2.696 177.688 174.990 0.002 0.000 1.262 152 C CA 0.672 59.695 59.018 0.007 0.000 1.718 152 C CB -0.913 26.835 27.740 0.014 0.000 2.031 152 C HN 0.445 nan 8.230 nan 0.000 0.480 153 L N 1.297 122.522 121.223 0.003 0.000 2.131 153 L HA -0.105 4.236 4.340 0.001 0.000 0.210 153 L C 2.405 179.269 176.870 -0.011 0.000 1.092 153 L CA 2.005 56.843 54.840 -0.003 0.000 0.759 153 L CB -0.587 41.476 42.059 0.006 0.000 0.903 153 L HN 0.291 nan 8.230 nan 0.000 0.435 154 E N -0.542 119.654 120.200 -0.006 0.000 2.107 154 E HA -0.170 4.181 4.350 0.001 0.000 0.191 154 E C 2.092 178.680 176.600 -0.019 0.000 0.982 154 E CA 1.329 57.724 56.400 -0.010 0.000 0.809 154 E CB -0.279 29.421 29.700 -0.001 0.000 0.756 154 E HN 0.556 nan 8.360 nan 0.000 0.459 155 L N -0.004 121.210 121.223 -0.015 0.000 2.093 155 L HA -0.074 4.267 4.340 0.001 0.000 0.208 155 L C 2.305 179.145 176.870 -0.050 0.000 1.085 155 L CA 0.766 55.595 54.840 -0.018 0.000 0.755 155 L CB -0.266 41.795 42.059 0.003 0.000 0.904 155 L HN 0.215 nan 8.230 nan 0.000 0.435 156 I N -0.333 120.206 120.570 -0.051 0.000 2.252 156 I HA -0.272 3.898 4.170 0.001 0.000 0.245 156 I C 2.327 178.370 176.117 -0.123 0.000 1.102 156 I CA 1.302 62.552 61.300 -0.083 0.000 1.385 156 I CB -0.268 37.701 38.000 -0.052 0.000 1.064 156 I HN 0.176 nan 8.210 nan 0.000 0.414 157 K N 0.487 120.836 120.400 -0.085 0.000 2.283 157 K HA -0.131 4.190 4.320 0.001 0.000 0.202 157 K C 1.714 178.250 176.600 -0.107 0.000 1.048 157 K CA 0.750 56.986 56.287 -0.085 0.000 0.948 157 K CB -0.024 32.447 32.500 -0.048 0.000 0.742 157 K HN 0.237 nan 8.250 nan 0.000 0.458 158 E N 0.215 120.348 120.200 -0.112 0.000 2.478 158 E HA -0.084 4.267 4.350 0.001 0.000 0.198 158 E C 1.760 178.237 176.600 -0.206 0.000 1.046 158 E CA 1.080 57.417 56.400 -0.106 0.000 0.870 158 E CB 0.129 29.796 29.700 -0.054 0.000 0.818 158 E HN 0.444 nan 8.360 nan 0.000 0.527 159 T N -3.706 110.615 114.554 -0.389 0.000 3.043 159 T HA 0.140 4.490 4.350 0.001 0.000 0.263 159 T C 1.669 176.100 174.700 -0.449 0.000 1.094 159 T CA 1.038 62.629 62.100 -0.848 0.000 1.127 159 T CB 0.327 68.487 68.868 -1.179 0.000 0.905 159 T HN 0.198 nan 8.240 nan 0.000 0.490 160 G N 0.744 109.401 108.800 -0.237 0.000 2.284 160 G HA2 -0.262 3.698 3.960 0.001 0.000 0.247 160 G HA3 -0.262 3.698 3.960 0.001 0.000 0.247 160 G C 0.165 175.006 174.900 -0.099 0.000 1.012 160 G CA -0.023 45.007 45.100 -0.118 0.000 0.618 160 G HN 0.762 nan 8.290 nan 0.000 0.521 161 V N 3.337 123.165 119.914 -0.144 0.000 2.529 161 V HA 0.363 4.484 4.120 0.001 0.000 0.292 161 V C -1.045 175.009 176.094 -0.067 0.000 1.028 161 V CA -0.684 61.565 62.300 -0.085 0.000 1.074 161 V CB 0.798 32.569 31.823 -0.087 0.000 0.958 161 V HN 0.254 nan 8.190 nan 0.000 0.481 162 P HA 0.271 nan 4.420 nan 0.000 0.271 162 P C 0.786 178.067 177.300 -0.031 0.000 1.218 162 P CA -0.152 62.929 63.100 -0.031 0.000 0.780 162 P CB 0.760 32.449 31.700 -0.019 0.000 0.901 163 I N 0.623 121.174 120.570 -0.033 0.000 2.585 163 I HA -0.004 4.167 4.170 0.001 0.000 0.254 163 I C 1.074 177.169 176.117 -0.037 0.000 1.129 163 I CA 0.193 61.472 61.300 -0.036 0.000 1.455 163 I CB -0.455 37.520 38.000 -0.041 0.000 1.111 163 I HN 0.336 nan 8.210 nan 0.000 0.433 164 A N 1.269 124.070 122.820 -0.032 0.000 2.580 164 A HA 0.243 4.564 4.320 0.001 0.000 0.244 164 A C 1.517 179.084 177.584 -0.029 0.000 1.045 164 A CA 0.972 52.989 52.037 -0.033 0.000 0.761 164 A CB -0.674 18.313 19.000 -0.021 0.000 0.962 164 A HN 0.786 nan 8.150 nan 0.000 0.512 165 G N 2.061 110.837 108.800 -0.039 0.000 2.245 165 G HA2 -0.259 3.702 3.960 0.001 0.000 0.264 165 G HA3 -0.259 3.702 3.960 0.001 0.000 0.264 165 G C 0.568 175.459 174.900 -0.015 0.000 0.985 165 G CA 0.511 45.594 45.100 -0.027 0.000 0.625 165 G HN 0.872 nan 8.290 nan 0.000 0.536 166 R N 0.411 120.900 120.500 -0.018 0.000 2.641 166 R HA 0.345 4.685 4.340 0.001 0.000 0.269 166 R C 0.018 176.323 176.300 0.008 0.000 1.074 166 R CA -0.370 55.735 56.100 0.009 0.000 1.133 166 R CB 0.291 30.593 30.300 0.002 0.000 1.029 166 R HN 0.553 nan 8.270 nan 0.000 0.488 167 H N 0.206 119.265 119.070 -0.019 0.000 2.640 167 H HA 0.426 4.983 4.556 0.001 0.000 0.297 167 H C -0.767 174.554 175.328 -0.012 0.000 1.073 167 H CA -0.217 55.820 56.048 -0.019 0.000 1.305 167 H CB 0.732 30.487 29.762 -0.012 0.000 1.404 167 H HN 0.674 nan 8.280 nan 0.000 0.459 168 A N 4.399 127.168 122.820 -0.085 0.000 2.312 168 A HA 0.620 4.940 4.320 0.001 0.000 0.328 168 A C -1.023 176.587 177.584 0.043 0.000 1.158 168 A CA -0.686 51.354 52.037 0.004 0.000 0.821 168 A CB 1.188 20.156 19.000 -0.053 0.000 1.170 168 A HN 0.536 nan 8.150 nan 0.000 0.490 169 V N 2.240 122.211 119.914 0.096 0.000 2.525 169 V HA 0.402 4.523 4.120 0.001 0.000 0.299 169 V C -0.683 175.461 176.094 0.084 0.000 1.034 169 V CA -0.487 61.878 62.300 0.109 0.000 0.863 169 V CB 1.569 33.474 31.823 0.137 0.000 0.999 169 V HN 0.644 nan 8.190 nan 0.000 0.423 170 V N 5.608 125.572 119.914 0.082 0.000 2.357 170 V HA 0.410 4.530 4.120 0.001 0.000 0.284 170 V C -0.117 176.024 176.094 0.080 0.000 1.018 170 V CA -0.598 61.751 62.300 0.082 0.000 0.841 170 V CB 1.917 33.799 31.823 0.099 0.000 0.991 170 V HN 0.616 nan 8.190 nan 0.000 0.437 171 V N 4.615 124.577 119.914 0.079 0.000 2.304 171 V HA 0.883 5.003 4.120 0.001 0.000 0.269 171 V C 0.625 176.766 176.094 0.078 0.000 1.036 171 V CA 0.327 62.674 62.300 0.078 0.000 0.840 171 V CB 0.393 32.274 31.823 0.097 0.000 1.036 171 V HN 1.235 nan 8.190 nan 0.000 0.466 172 G N 4.905 113.756 108.800 0.085 0.000 2.535 172 G HA2 0.092 4.053 3.960 0.001 0.000 0.662 172 G HA3 0.092 4.053 3.960 0.001 0.000 0.662 172 G C -0.427 174.524 174.900 0.086 0.000 1.417 172 G CA -0.407 44.746 45.100 0.087 0.000 0.866 172 G HN 0.917 nan 8.290 nan 0.000 0.647 173 R N -0.148 120.400 120.500 0.080 0.000 2.642 173 R HA 0.511 4.851 4.340 0.001 0.000 0.435 173 R C 0.891 177.212 176.300 0.035 0.000 1.046 173 R CA 0.268 56.402 56.100 0.057 0.000 1.103 173 R CB 0.137 30.469 30.300 0.053 0.000 1.425 173 R HN 1.026 nan 8.270 nan 0.000 0.586 174 S N 0.550 116.272 115.700 0.037 0.000 2.584 174 S HA 0.134 4.605 4.470 0.001 0.000 0.270 174 S C 0.821 175.438 174.600 0.027 0.000 1.346 174 S CA -0.648 57.568 58.200 0.027 0.000 1.018 174 S CB 1.431 64.647 63.200 0.027 0.000 0.899 174 S HN 0.357 nan 8.310 nan 0.000 0.542 175 K N 0.493 120.905 120.400 0.021 0.000 2.147 175 K HA -0.055 4.265 4.320 0.001 0.000 0.205 175 K C 1.684 178.298 176.600 0.023 0.000 1.049 175 K CA 1.139 57.440 56.287 0.022 0.000 0.936 175 K CB -0.401 32.108 32.500 0.016 0.000 0.722 175 K HN 0.567 nan 8.250 nan 0.000 0.446 176 I N 0.281 120.862 120.570 0.018 0.000 2.333 176 I HA -0.136 4.035 4.170 0.001 0.000 0.246 176 I C 2.043 178.170 176.117 0.016 0.000 1.106 176 I CA 1.279 62.586 61.300 0.011 0.000 1.411 176 I CB -0.610 37.391 38.000 0.002 0.000 1.082 176 I HN -0.074 nan 8.210 nan 0.000 0.420 177 V N -0.076 119.853 119.914 0.024 0.000 3.449 177 V HA 0.316 4.437 4.120 0.001 0.000 0.208 177 V C 2.405 178.528 176.094 0.048 0.000 1.269 177 V CA 0.882 63.200 62.300 0.030 0.000 1.301 177 V CB -0.903 30.933 31.823 0.022 0.000 1.306 177 V HN 0.272 nan 8.190 nan 0.000 0.531 178 G N 0.716 109.547 108.800 0.051 0.000 2.553 178 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 178 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 178 G C 1.709 176.659 174.900 0.083 0.000 1.195 178 G CA 1.914 47.054 45.100 0.066 0.000 0.779 178 G HN 0.652 nan 8.290 nan 0.000 0.577 179 A N 1.587 124.448 122.820 0.068 0.000 1.858 179 A HA 0.008 4.329 4.320 0.001 0.000 0.216 179 A C 1.011 178.671 177.584 0.126 0.000 1.190 179 A CA 2.275 54.357 52.037 0.076 0.000 0.617 179 A CB -1.201 17.827 19.000 0.047 0.000 0.827 179 A HN 0.456 nan 8.150 nan 0.000 0.443 180 P HA -0.116 nan 4.420 nan 0.000 0.221 180 P C 1.531 178.898 177.300 0.112 0.000 1.150 180 P CA 1.406 64.573 63.100 0.111 0.000 0.800 180 P CB -0.147 31.599 31.700 0.078 0.000 0.787 181 M N -0.315 119.344 119.600 0.099 0.000 2.132 181 M HA -0.150 4.331 4.480 0.001 0.000 0.263 181 M C 2.418 178.766 176.300 0.081 0.000 1.065 181 M CA 1.584 56.931 55.300 0.078 0.000 1.122 181 M CB -1.391 31.249 32.600 0.067 0.000 1.365 181 M HN -0.056 nan 8.290 nan 0.000 0.411 182 H N -0.160 118.925 119.070 0.024 0.000 2.290 182 H HA -0.168 4.388 4.556 0.001 0.000 0.298 182 H C 1.190 176.513 175.328 -0.008 0.000 1.087 182 H CA 2.302 58.349 56.048 -0.001 0.000 1.291 182 H CB -0.347 29.418 29.762 0.005 0.000 1.369 182 H HN 0.354 nan 8.280 nan 0.000 0.492 183 D N 1.091 121.538 120.400 0.079 0.000 2.123 183 D HA -0.151 4.490 4.640 0.001 0.000 0.196 183 D C 2.692 179.062 176.300 0.117 0.000 0.992 183 D CA 0.699 54.777 54.000 0.130 0.000 0.833 183 D CB -0.442 40.550 40.800 0.319 0.000 0.954 183 D HN 0.378 nan 8.370 nan 0.000 0.455 184 L N 0.187 121.460 121.223 0.084 0.000 2.017 184 L HA -0.157 4.183 4.340 0.001 0.000 0.208 184 L C 2.549 179.414 176.870 -0.009 0.000 1.073 184 L CA 0.792 55.676 54.840 0.073 0.000 0.745 184 L CB -0.244 41.845 42.059 0.051 0.000 0.894 184 L HN 0.057 nan 8.230 nan 0.000 0.432 185 L N -1.051 120.115 121.223 -0.096 0.000 2.056 185 L HA -0.239 4.101 4.340 0.001 0.000 0.207 185 L C 2.498 179.215 176.870 -0.255 0.000 1.078 185 L CA 0.693 55.444 54.840 -0.147 0.000 0.749 185 L CB -0.483 41.488 42.059 -0.146 0.000 0.901 185 L HN 0.243 nan 8.230 nan 0.000 0.433 186 L N -0.705 120.242 121.223 -0.460 0.000 2.046 186 L HA -0.176 4.164 4.340 0.001 0.000 0.208 186 L C 1.915 178.370 176.870 -0.692 0.000 1.077 186 L CA 1.885 56.313 54.840 -0.686 0.000 0.747 186 L CB -0.579 40.858 42.059 -1.037 0.000 0.896 186 L HN 0.194 nan 8.230 nan 0.000 0.432 187 W N -0.637 120.595 121.300 -0.114 0.000 3.077 187 W HA 0.064 4.725 4.660 0.001 0.000 0.245 187 W C 1.632 178.115 176.519 -0.059 0.000 1.316 187 W CA -0.038 57.265 57.345 -0.069 0.000 1.537 187 W CB -0.203 29.226 29.460 -0.052 0.000 1.131 187 W HN 0.163 nan 8.180 nan 0.000 0.695 188 N N 1.085 119.801 118.700 0.026 0.000 2.279 188 N HA -0.032 4.709 4.740 0.001 0.000 0.226 188 N C -0.141 175.342 175.510 -0.044 0.000 1.126 188 N CA 0.245 53.299 53.050 0.008 0.000 0.846 188 N CB -0.218 38.264 38.487 -0.008 0.000 1.050 188 N HN 0.061 nan 8.380 nan 0.000 0.502 189 N N -0.003 118.648 118.700 -0.083 0.000 2.714 189 N HA -0.181 4.560 4.740 0.001 0.000 0.250 189 N C -0.209 175.225 175.510 -0.127 0.000 1.117 189 N CA 0.783 53.767 53.050 -0.109 0.000 0.719 189 N CB -1.401 37.057 38.487 -0.048 0.000 1.081 189 N HN 0.350 nan 8.380 nan 0.000 0.557 190 A N -0.535 122.187 122.820 -0.163 0.000 2.252 190 A HA 0.670 4.991 4.320 0.001 0.000 0.305 190 A C 0.498 177.953 177.584 -0.215 0.000 1.097 190 A CA -0.051 51.892 52.037 -0.156 0.000 0.849 190 A CB 0.692 19.605 19.000 -0.145 0.000 1.142 190 A HN 0.106 nan 8.150 nan 0.000 0.499 191 T N 1.301 115.718 114.554 -0.228 0.000 2.753 191 T HA 0.489 4.839 4.350 0.001 0.000 0.297 191 T C -0.387 174.053 174.700 -0.433 0.000 0.981 191 T CA -0.140 61.782 62.100 -0.297 0.000 0.956 191 T CB 0.310 69.022 68.868 -0.260 0.000 0.936 191 T HN 0.427 nan 8.240 nan 0.000 0.463 192 V N 3.835 123.557 119.914 -0.319 0.000 2.483 192 V HA 0.550 4.671 4.120 0.001 0.000 0.295 192 V C 0.406 176.442 176.094 -0.095 0.000 1.035 192 V CA -0.782 61.384 62.300 -0.223 0.000 0.896 192 V CB 1.809 33.518 31.823 -0.191 0.000 0.986 192 V HN 0.834 nan 8.190 nan 0.000 0.447 193 T N 2.763 117.297 114.554 -0.033 0.000 2.809 193 T HA 0.422 4.772 4.350 0.001 0.000 0.284 193 T C -0.084 174.665 174.700 0.083 0.000 0.992 193 T CA -0.315 61.821 62.100 0.060 0.000 0.957 193 T CB 1.225 70.188 68.868 0.158 0.000 0.942 193 T HN 0.728 nan 8.240 nan 0.000 0.439 194 T N 3.078 117.674 114.554 0.069 0.000 2.767 194 T HA 0.459 4.809 4.350 0.001 0.000 0.284 194 T C 0.070 174.782 174.700 0.020 0.000 0.973 194 T CA -0.465 61.671 62.100 0.060 0.000 0.996 194 T CB 0.244 69.125 68.868 0.021 0.000 0.927 194 T HN 0.658 nan 8.240 nan 0.000 0.456 195 C N 3.218 122.515 119.300 -0.005 0.000 2.401 195 C HA 0.913 5.374 4.460 0.001 0.000 0.356 195 C C 0.279 175.221 174.990 -0.080 0.000 1.192 195 C CA -0.614 58.314 59.018 -0.150 0.000 2.028 195 C CB 0.519 28.207 27.740 -0.087 0.000 2.344 195 C HN 1.193 nan 8.230 nan 0.000 0.525 196 H N -2.033 117.051 119.070 0.023 0.000 3.318 196 H HA 0.408 4.965 4.556 0.001 0.000 0.291 196 H C 0.765 176.106 175.328 0.021 0.000 1.628 196 H CA 0.067 56.127 56.048 0.021 0.000 1.202 196 H CB -0.158 29.609 29.762 0.009 0.000 1.802 196 H HN 0.367 nan 8.280 nan 0.000 0.671 197 S N -0.796 115.053 115.700 0.249 0.000 2.453 197 S HA -0.055 4.416 4.470 0.001 0.000 0.231 197 S C 1.192 175.882 174.600 0.150 0.000 1.005 197 S CA 1.030 59.317 58.200 0.146 0.000 0.949 197 S CB -0.276 62.986 63.200 0.104 0.000 0.774 197 S HN 0.437 nan 8.310 nan 0.000 0.510 198 K N 1.577 122.182 120.400 0.342 0.000 2.404 198 K HA 0.296 4.616 4.320 0.001 0.000 0.194 198 K C -0.043 176.603 176.600 0.075 0.000 1.023 198 K CA 0.063 56.482 56.287 0.220 0.000 1.094 198 K CB 0.000 32.655 32.500 0.257 0.000 0.841 198 K HN 0.272 nan 8.250 nan 0.000 0.523 199 T N 1.450 115.934 114.554 -0.117 0.000 2.814 199 T HA 0.404 4.755 4.350 0.001 0.000 0.297 199 T C -0.099 174.518 174.700 -0.139 0.000 0.956 199 T CA -0.398 61.572 62.100 -0.217 0.000 1.123 199 T CB 0.999 69.663 68.868 -0.340 0.000 0.902 199 T HN 0.204 nan 8.240 nan 0.000 0.528 200 A N 3.506 126.244 122.820 -0.137 0.000 2.304 200 A HA 0.505 4.826 4.320 0.001 0.000 0.301 200 A C 0.394 177.853 177.584 -0.208 0.000 1.132 200 A CA -0.592 51.298 52.037 -0.244 0.000 0.819 200 A CB 0.029 18.878 19.000 -0.252 0.000 1.094 200 A HN 1.029 nan 8.150 nan 0.000 0.492 201 H N 0.280 119.271 119.070 -0.132 0.000 2.677 201 H HA -0.154 4.403 4.556 0.001 0.000 0.321 201 H C 0.727 175.900 175.328 -0.259 0.000 1.171 201 H CA 0.821 56.755 56.048 -0.191 0.000 1.139 201 H CB -1.355 28.315 29.762 -0.152 0.000 1.515 201 H HN 0.656 nan 8.280 nan 0.000 0.423 202 L N 1.710 122.792 121.223 -0.234 0.000 2.127 202 L HA -0.156 4.185 4.340 0.001 0.000 0.211 202 L C 2.294 178.868 176.870 -0.493 0.000 1.089 202 L CA 2.543 57.222 54.840 -0.269 0.000 0.757 202 L CB -0.246 41.706 42.059 -0.179 0.000 0.899 202 L HN 0.462 nan 8.230 nan 0.000 0.434 203 D N -0.921 118.915 120.400 -0.940 0.000 2.144 203 D HA -0.265 4.376 4.640 0.001 0.000 0.199 203 D C 1.711 177.684 176.300 -0.545 0.000 0.984 203 D CA 1.755 54.944 54.000 -1.352 0.000 0.834 203 D CB -0.553 39.254 40.800 -1.655 0.000 0.955 203 D HN 0.573 nan 8.370 nan 0.000 0.465 204 E N 0.022 120.019 120.200 -0.339 0.000 2.274 204 E HA -0.080 4.271 4.350 0.001 0.000 0.194 204 E C 1.944 178.461 176.600 -0.138 0.000 0.996 204 E CA 0.503 56.786 56.400 -0.195 0.000 0.840 204 E CB 0.174 29.776 29.700 -0.164 0.000 0.772 204 E HN 0.339 nan 8.360 nan 0.000 0.491 205 E N 0.376 120.500 120.200 -0.127 0.000 2.051 205 E HA -0.083 4.268 4.350 0.001 0.000 0.189 205 E C 2.302 178.887 176.600 -0.024 0.000 0.979 205 E CA 0.588 56.949 56.400 -0.065 0.000 0.803 205 E CB -0.109 29.561 29.700 -0.050 0.000 0.761 205 E HN 0.103 nan 8.360 nan 0.000 0.451 206 V N 2.714 122.625 119.914 -0.005 0.000 2.490 206 V HA -0.197 3.924 4.120 0.001 0.000 0.250 206 V C 2.173 178.313 176.094 0.077 0.000 1.061 206 V CA 1.417 63.774 62.300 0.094 0.000 1.064 206 V CB -0.628 31.347 31.823 0.253 0.000 0.670 206 V HN 0.323 nan 8.190 nan 0.000 0.461 207 N N 0.246 118.958 118.700 0.021 0.000 2.520 207 N HA -0.125 4.616 4.740 0.001 0.000 0.185 207 N C 1.594 177.083 175.510 -0.035 0.000 1.068 207 N CA 0.731 53.788 53.050 0.011 0.000 0.911 207 N CB 0.100 38.574 38.487 -0.022 0.000 0.961 207 N HN 0.523 nan 8.380 nan 0.000 0.446 208 K N -0.248 120.104 120.400 -0.081 0.000 2.400 208 K HA 0.090 4.410 4.320 0.001 0.000 0.194 208 K C 0.804 177.336 176.600 -0.113 0.000 1.033 208 K CA -0.061 56.105 56.287 -0.202 0.000 1.021 208 K CB 0.431 32.676 32.500 -0.426 0.000 0.808 208 K HN 0.015 nan 8.250 nan 0.000 0.505 209 G N 1.372 110.191 108.800 0.031 0.000 2.372 209 G HA2 -0.022 3.939 3.960 0.001 0.000 0.286 209 G HA3 -0.022 3.939 3.960 0.001 0.000 0.286 209 G C -0.128 174.824 174.900 0.086 0.000 1.153 209 G CA -0.401 44.767 45.100 0.114 0.000 0.985 209 G HN 0.036 nan 8.290 nan 0.000 0.429 210 D N 1.776 122.235 120.400 0.098 0.000 2.234 210 D HA -0.012 4.628 4.640 0.001 0.000 0.205 210 D C 0.888 177.229 176.300 0.067 0.000 0.962 210 D CA 1.052 55.096 54.000 0.073 0.000 0.855 210 D CB 0.587 41.429 40.800 0.069 0.000 0.951 210 D HN 0.363 nan 8.370 nan 0.000 0.500 211 I N 0.943 121.554 120.570 0.068 0.000 2.498 211 I HA 0.255 4.425 4.170 0.001 0.000 0.290 211 I C -1.115 175.041 176.117 0.065 0.000 1.032 211 I CA -0.901 60.430 61.300 0.052 0.000 1.073 211 I CB 2.754 40.768 38.000 0.023 0.000 1.251 211 I HN -0.255 nan 8.210 nan 0.000 0.426 212 L N 8.025 129.287 121.223 0.065 0.000 2.406 212 L HA 0.642 4.983 4.340 0.001 0.000 0.272 212 L C -1.314 175.595 176.870 0.065 0.000 0.980 212 L CA -0.407 54.477 54.840 0.074 0.000 0.831 212 L CB 1.833 43.943 42.059 0.085 0.000 1.253 212 L HN 0.305 nan 8.230 nan 0.000 0.406 213 V N 5.887 125.839 119.914 0.063 0.000 2.376 213 V HA 0.518 4.639 4.120 0.001 0.000 0.287 213 V C -0.463 175.669 176.094 0.064 0.000 1.015 213 V CA -0.668 61.666 62.300 0.057 0.000 0.834 213 V CB 1.680 33.531 31.823 0.048 0.000 1.001 213 V HN 0.501 nan 8.190 nan 0.000 0.428 214 V N 3.594 123.545 119.914 0.061 0.000 2.398 214 V HA 0.840 4.961 4.120 0.001 0.000 0.286 214 V C 0.431 176.556 176.094 0.051 0.000 1.026 214 V CA -0.296 62.042 62.300 0.063 0.000 0.868 214 V CB 1.540 33.400 31.823 0.062 0.000 0.982 214 V HN 0.978 nan 8.190 nan 0.000 0.443 215 A N 2.677 125.529 122.820 0.053 0.000 3.300 215 A HA 0.548 4.869 4.320 0.001 0.000 0.300 215 A C 0.594 178.207 177.584 0.048 0.000 1.099 215 A CA 0.310 52.373 52.037 0.043 0.000 0.846 215 A CB 0.661 19.684 19.000 0.040 0.000 1.255 215 A HN 0.882 nan 8.150 nan 0.000 0.519 216 T N -3.375 111.209 114.554 0.049 0.000 2.999 216 T HA 0.437 4.788 4.350 0.001 0.000 0.247 216 T C 1.487 176.213 174.700 0.043 0.000 1.012 216 T CA 0.940 63.072 62.100 0.052 0.000 1.048 216 T CB 0.150 69.055 68.868 0.062 0.000 1.020 216 T HN 2.068 nan 8.240 nan 0.000 0.478 217 G N 1.774 110.596 108.800 0.036 0.000 2.137 217 G HA2 -0.167 3.794 3.960 0.001 0.000 0.237 217 G HA3 -0.167 3.794 3.960 0.001 0.000 0.237 217 G C -0.306 174.611 174.900 0.030 0.000 1.002 217 G CA -0.159 44.960 45.100 0.032 0.000 0.702 217 G HN 0.640 nan 8.290 nan 0.000 0.515 218 Q N 0.469 120.287 119.800 0.029 0.000 2.357 218 Q HA 0.359 4.699 4.340 0.001 0.000 0.266 218 Q C -2.522 173.485 176.000 0.013 0.000 1.021 218 Q CA -2.128 53.690 55.803 0.025 0.000 0.784 218 Q CB 2.415 31.174 28.738 0.034 0.000 1.243 218 Q HN 0.337 nan 8.270 nan 0.000 0.465 219 P HA -0.133 nan 4.420 nan 0.000 0.258 219 P C -0.377 176.913 177.300 -0.017 0.000 1.172 219 P CA 0.617 63.717 63.100 -0.001 0.000 0.762 219 P CB 0.323 32.024 31.700 0.001 0.000 0.764 220 E N 1.081 121.266 120.200 -0.024 0.000 2.450 220 E HA -0.282 4.069 4.350 0.001 0.000 0.244 220 E C 1.006 177.542 176.600 -0.107 0.000 1.226 220 E CA 0.300 56.667 56.400 -0.055 0.000 0.720 220 E CB -1.206 28.468 29.700 -0.044 0.000 1.254 220 E HN 0.584 nan 8.360 nan 0.000 0.399 221 M N -0.059 119.487 119.600 -0.090 0.000 2.200 221 M HA -0.072 4.409 4.480 0.001 0.000 0.265 221 M C 0.651 176.767 176.300 -0.307 0.000 1.066 221 M CA 1.304 56.539 55.300 -0.109 0.000 1.127 221 M CB 0.433 33.029 32.600 -0.007 0.000 1.379 221 M HN 0.012 nan 8.290 nan 0.000 0.420 222 V N 4.387 124.120 119.914 -0.302 0.000 2.415 222 V HA 0.073 4.194 4.120 0.001 0.000 0.267 222 V C 0.183 175.827 176.094 -0.749 0.000 1.042 222 V CA -0.216 61.759 62.300 -0.543 0.000 1.000 222 V CB 0.149 31.894 31.823 -0.130 0.000 1.015 222 V HN 0.233 nan 8.190 nan 0.000 0.478 223 K N 3.773 123.281 120.400 -1.486 0.000 2.202 223 K HA 0.267 4.588 4.320 0.001 0.000 0.264 223 K C 1.458 177.692 176.600 -0.609 0.000 1.010 223 K CA 0.286 55.981 56.287 -0.987 0.000 0.940 223 K CB 0.980 32.856 32.500 -1.041 0.000 0.983 223 K HN 0.671 nan 8.250 nan 0.000 0.475 224 G N 1.365 109.978 108.800 -0.311 0.000 2.443 224 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 224 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 224 G C 1.150 176.013 174.900 -0.062 0.000 1.131 224 G CA 0.477 45.484 45.100 -0.155 0.000 0.775 224 G HN 0.665 nan 8.290 nan 0.000 0.547 225 E N -0.277 119.898 120.200 -0.042 0.000 2.153 225 E HA -0.117 4.234 4.350 0.001 0.000 0.194 225 E C 2.070 178.842 176.600 0.287 0.000 0.988 225 E CA 1.018 57.490 56.400 0.120 0.000 0.811 225 E CB -0.081 29.729 29.700 0.183 0.000 0.746 225 E HN 0.633 nan 8.360 nan 0.000 0.466 226 W N 0.648 121.945 121.300 -0.007 0.000 2.467 226 W HA 0.048 4.709 4.660 0.001 0.000 0.275 226 W C 0.450 176.965 176.519 -0.007 0.000 1.239 226 W CA -0.280 57.062 57.345 -0.005 0.000 1.266 226 W CB -0.549 28.912 29.460 0.001 0.000 1.112 226 W HN -0.068 nan 8.180 nan 0.000 0.576 227 I N 2.288 122.979 120.570 0.202 0.000 2.668 227 I HA -0.096 4.074 4.170 0.001 0.000 0.285 227 I C 0.889 177.052 176.117 0.077 0.000 1.168 227 I CA -0.709 60.656 61.300 0.109 0.000 1.424 227 I CB -0.641 37.385 38.000 0.044 0.000 1.377 227 I HN -0.129 nan 8.210 nan 0.000 0.560 228 K N 8.456 128.895 120.400 0.064 0.000 2.416 228 K HA 0.183 4.504 4.320 0.001 0.000 0.283 228 K C -2.321 174.298 176.600 0.031 0.000 1.037 228 K CA -1.273 55.037 56.287 0.039 0.000 0.995 228 K CB 0.463 32.981 32.500 0.031 0.000 0.938 228 K HN 0.245 nan 8.250 nan 0.000 0.475 229 P HA -0.046 nan 4.420 nan 0.000 0.261 229 P C 0.101 177.412 177.300 0.017 0.000 1.183 229 P CA 1.002 64.108 63.100 0.011 0.000 0.761 229 P CB 0.604 32.307 31.700 0.005 0.000 0.785 230 G N 1.964 110.773 108.800 0.016 0.000 2.157 230 G HA2 -0.141 3.820 3.960 0.001 0.000 0.248 230 G HA3 -0.141 3.820 3.960 0.001 0.000 0.248 230 G C 0.445 175.388 174.900 0.072 0.000 0.979 230 G CA -0.083 45.038 45.100 0.034 0.000 0.650 230 G HN 0.826 nan 8.290 nan 0.000 0.529 231 A N -0.410 122.449 122.820 0.065 0.000 2.313 231 A HA 0.734 5.055 4.320 0.001 0.000 0.261 231 A C 0.488 178.144 177.584 0.121 0.000 1.090 231 A CA -0.054 52.034 52.037 0.084 0.000 0.807 231 A CB 0.416 19.457 19.000 0.068 0.000 1.055 231 A HN 0.787 nan 8.150 nan 0.000 0.492 232 I N 1.586 122.228 120.570 0.120 0.000 2.307 232 I HA 0.237 4.408 4.170 0.001 0.000 0.289 232 I C -0.776 175.399 176.117 0.096 0.000 1.021 232 I CA -0.336 61.046 61.300 0.136 0.000 1.224 232 I CB 1.302 39.343 38.000 0.068 0.000 1.376 232 I HN 0.219 nan 8.210 nan 0.000 0.470 233 V N 7.551 127.527 119.914 0.103 0.000 2.350 233 V HA 0.363 4.484 4.120 0.001 0.000 0.276 233 V C 0.149 176.294 176.094 0.086 0.000 1.028 233 V CA -0.519 61.830 62.300 0.082 0.000 0.860 233 V CB 1.524 33.385 31.823 0.063 0.000 0.990 233 V HN 0.407 nan 8.190 nan 0.000 0.453 234 I N 4.015 124.627 120.570 0.070 0.000 2.330 234 I HA 0.403 4.574 4.170 0.001 0.000 0.289 234 I C -0.282 175.871 176.117 0.060 0.000 1.001 234 I CA -0.356 60.981 61.300 0.061 0.000 1.193 234 I CB 1.456 39.482 38.000 0.044 0.000 1.345 234 I HN 0.557 nan 8.210 nan 0.000 0.461 235 D N 5.548 125.986 120.400 0.063 0.000 2.427 235 D HA 0.256 4.896 4.640 0.001 0.000 0.226 235 D C 0.400 176.721 176.300 0.035 0.000 1.076 235 D CA -0.293 53.740 54.000 0.055 0.000 0.849 235 D CB 1.254 42.098 40.800 0.074 0.000 1.052 235 D HN 0.490 nan 8.370 nan 0.000 0.515 236 C N 2.926 122.242 119.300 0.028 0.000 2.697 236 C HA 0.369 4.830 4.460 0.001 0.000 0.267 236 C C 1.425 176.419 174.990 0.007 0.000 1.278 236 C CA -0.328 58.697 59.018 0.012 0.000 1.708 236 C CB -0.801 26.947 27.740 0.013 0.000 1.860 236 C HN 0.649 nan 8.230 nan 0.000 0.589 237 G N 0.979 109.788 108.800 0.016 0.000 2.441 237 G HA2 0.446 4.407 3.960 0.001 0.000 0.243 237 G HA3 0.446 4.407 3.960 0.001 0.000 0.243 237 G C -0.400 174.507 174.900 0.011 0.000 1.281 237 G CA 0.184 45.293 45.100 0.016 0.000 0.854 237 G HN 0.274 nan 8.290 nan 0.000 0.560 238 I N 2.943 123.524 120.570 0.019 0.000 2.583 238 I HA 0.241 4.411 4.170 0.001 0.000 0.276 238 I C -0.753 175.387 176.117 0.038 0.000 1.089 238 I CA -0.787 60.531 61.300 0.031 0.000 1.103 238 I CB 0.727 38.758 38.000 0.052 0.000 1.209 238 I HN 0.401 nan 8.210 nan 0.000 0.484 239 N N 4.399 123.114 118.700 0.025 0.000 2.272 239 N HA 0.682 5.422 4.740 0.001 0.000 0.305 239 N C -0.384 175.136 175.510 0.015 0.000 1.103 239 N CA -0.242 52.821 53.050 0.021 0.000 0.791 239 N CB 2.453 40.949 38.487 0.015 0.000 1.356 239 N HN 0.458 nan 8.380 nan 0.000 0.486 252 V N 3.163 123.071 119.914 -0.010 0.000 2.461 252 V HA 0.453 4.573 4.120 0.001 0.000 0.275 252 V C 0.242 176.326 176.094 -0.017 0.000 1.047 252 V CA -0.404 61.892 62.300 -0.006 0.000 0.955 252 V CB 0.770 32.592 31.823 -0.001 0.000 0.988 252 V HN 0.559 nan 8.190 nan 0.000 0.471 253 V N 2.072 121.980 119.914 -0.010 0.000 3.102 253 V HA 1.036 5.157 4.120 0.001 0.000 0.312 253 V C 0.346 176.438 176.094 -0.004 0.000 1.135 253 V CA -0.293 61.998 62.300 -0.013 0.000 1.022 253 V CB 1.560 33.380 31.823 -0.006 0.000 1.056 253 V HN 0.859 nan 8.190 nan 0.000 0.436 254 G N -0.157 108.644 108.800 0.001 0.000 2.532 254 G HA2 0.429 4.389 3.960 0.001 0.000 0.291 254 G HA3 0.429 4.389 3.960 0.001 0.000 0.291 254 G C -0.129 174.780 174.900 0.014 0.000 1.349 254 G CA -0.044 45.064 45.100 0.013 0.000 1.038 254 G HN 0.778 nan 8.290 nan 0.000 0.518 255 D N -1.113 119.298 120.400 0.019 0.000 2.340 255 D HA 0.082 4.723 4.640 0.001 0.000 0.220 255 D C 0.570 176.865 176.300 -0.008 0.000 1.039 255 D CA 0.412 54.418 54.000 0.011 0.000 0.866 255 D CB 0.672 41.486 40.800 0.025 0.000 0.913 255 D HN -0.012 nan 8.370 nan 0.000 0.523 256 V N 0.992 120.908 119.914 0.004 0.000 2.555 256 V HA 0.500 4.621 4.120 0.001 0.000 0.302 256 V C 0.157 176.247 176.094 -0.007 0.000 1.038 256 V CA -1.374 60.914 62.300 -0.019 0.000 0.887 256 V CB 1.822 33.657 31.823 0.020 0.000 0.991 256 V HN 0.027 nan 8.190 nan 0.000 0.434 257 A N 3.627 126.401 122.820 -0.076 0.000 2.655 257 A HA 0.173 4.493 4.320 0.001 0.000 0.297 257 A C 0.784 178.363 177.584 -0.008 0.000 1.461 257 A CA 0.040 52.045 52.037 -0.054 0.000 1.146 257 A CB -0.780 18.141 19.000 -0.131 0.000 1.108 257 A HN 0.933 nan 8.150 nan 0.000 0.550 258 Y N 2.438 122.704 120.300 -0.055 0.000 2.040 258 Y HA -0.334 4.217 4.550 0.001 0.000 0.275 258 Y C 1.743 177.622 175.900 -0.036 0.000 1.171 258 Y CA 2.849 60.926 58.100 -0.038 0.000 1.123 258 Y CB -0.164 38.281 38.460 -0.025 0.000 0.963 258 Y HN 0.735 nan 8.280 nan 0.000 0.493 259 D N -0.401 120.031 120.400 0.052 0.000 2.133 259 D HA -0.197 4.444 4.640 0.001 0.000 0.195 259 D C 2.020 178.248 176.300 -0.121 0.000 0.997 259 D CA 2.072 56.051 54.000 -0.034 0.000 0.840 259 D CB -0.119 40.703 40.800 0.038 0.000 0.947 259 D HN 0.600 nan 8.370 nan 0.000 0.452 260 E N 0.157 120.294 120.200 -0.105 0.000 2.046 260 E HA -0.034 4.317 4.350 0.001 0.000 0.190 260 E C 2.172 178.688 176.600 -0.139 0.000 0.982 260 E CA 0.875 57.210 56.400 -0.108 0.000 0.800 260 E CB -0.136 29.503 29.700 -0.101 0.000 0.756 260 E HN 0.223 nan 8.360 nan 0.000 0.449 261 A N 2.573 125.291 122.820 -0.170 0.000 1.972 261 A HA -0.241 4.080 4.320 0.001 0.000 0.219 261 A C 2.124 179.576 177.584 -0.219 0.000 1.169 261 A CA 1.833 53.769 52.037 -0.168 0.000 0.635 261 A CB -0.605 18.308 19.000 -0.145 0.000 0.810 261 A HN 0.263 nan 8.150 nan 0.000 0.446 262 K N -0.544 119.636 120.400 -0.367 0.000 2.283 262 K HA -0.087 4.234 4.320 0.001 0.000 0.202 262 K C 0.846 177.319 176.600 -0.212 0.000 1.048 262 K CA 1.393 57.449 56.287 -0.385 0.000 0.948 262 K CB -0.076 32.048 32.500 -0.625 0.000 0.742 262 K HN 0.362 nan 8.250 nan 0.000 0.458 263 E N 0.814 120.917 120.200 -0.161 0.000 2.478 263 E HA 0.010 4.361 4.350 0.001 0.000 0.194 263 E C 1.551 178.103 176.600 -0.080 0.000 1.045 263 E CA 0.370 56.707 56.400 -0.104 0.000 0.868 263 E CB 0.336 29.987 29.700 -0.081 0.000 0.885 263 E HN 0.413 nan 8.360 nan 0.000 0.505 264 R N 0.124 120.576 120.500 -0.080 0.000 2.225 264 R HA 0.263 4.604 4.340 0.001 0.000 0.194 264 R C 1.022 177.297 176.300 -0.042 0.000 0.949 264 R CA 0.348 56.419 56.100 -0.048 0.000 1.088 264 R CB 0.392 30.675 30.300 -0.029 0.000 1.106 264 R HN -0.046 nan 8.270 nan 0.000 0.566 265 A N 0.748 123.534 122.820 -0.056 0.000 2.366 265 A HA 0.129 4.449 4.320 0.001 0.000 0.250 265 A C 1.110 178.662 177.584 -0.053 0.000 1.099 265 A CA 0.311 52.331 52.037 -0.029 0.000 0.794 265 A CB 0.481 19.465 19.000 -0.026 0.000 1.056 265 A HN 0.339 nan 8.150 nan 0.000 0.499 266 S N -1.063 114.626 115.700 -0.017 0.000 2.502 266 S HA 0.389 4.860 4.470 0.001 0.000 0.228 266 S C -0.043 174.340 174.600 -0.362 0.000 1.061 266 S CA 0.084 58.199 58.200 -0.143 0.000 0.935 266 S CB -0.062 63.137 63.200 -0.001 0.000 0.809 266 S HN 0.472 nan 8.310 nan 0.000 0.510 267 F N 0.768 120.716 119.950 -0.002 0.000 2.569 267 F HA 0.736 5.264 4.527 0.001 0.000 0.312 267 F C -0.569 175.240 175.800 0.014 0.000 1.109 267 F CA -1.055 56.951 58.000 0.010 0.000 0.919 267 F CB 2.090 41.100 39.000 0.016 0.000 1.211 267 F HN 0.097 nan 8.300 nan 0.000 0.446 268 I N 1.571 122.262 120.570 0.201 0.000 2.827 268 I HA 0.465 4.635 4.170 0.001 0.000 0.298 268 I C -0.997 175.248 176.117 0.214 0.000 1.235 268 I CA -0.519 60.878 61.300 0.161 0.000 1.021 268 I CB 2.476 40.510 38.000 0.057 0.000 1.259 268 I HN 0.668 nan 8.210 nan 0.000 0.427 269 T N 4.670 119.342 114.554 0.197 0.000 2.767 269 T HA 0.587 4.938 4.350 0.001 0.000 0.288 269 T C -2.488 172.314 174.700 0.169 0.000 0.963 269 T CA -1.513 60.681 62.100 0.157 0.000 1.019 269 T CB 1.045 69.969 68.868 0.094 0.000 0.923 269 T HN 0.341 nan 8.240 nan 0.000 0.468 270 P HA 0.453 nan 4.420 nan 0.000 0.277 270 P C -1.006 176.204 177.300 -0.150 0.000 1.271 270 P CA -0.660 62.316 63.100 -0.207 0.000 0.795 270 P CB 0.949 32.505 31.700 -0.241 0.000 1.101 271 V N 1.954 121.730 119.914 -0.230 0.000 2.567 271 V HA 0.281 4.402 4.120 0.001 0.000 0.298 271 V C -1.583 174.434 176.094 -0.128 0.000 1.047 271 V CA -1.234 60.993 62.300 -0.122 0.000 0.880 271 V CB 1.467 33.246 31.823 -0.072 0.000 1.009 271 V HN 0.683 nan 8.190 nan 0.000 0.429 272 P HA 0.446 nan 4.420 nan 0.000 0.312 272 P C 0.670 177.937 177.300 -0.056 0.000 1.308 272 P CA 0.485 63.554 63.100 -0.051 0.000 0.743 272 P CB 0.855 32.540 31.700 -0.025 0.000 1.364 273 G N -2.204 106.577 108.800 -0.032 0.000 2.143 273 G HA2 -0.115 3.845 3.960 0.001 0.000 0.248 273 G HA3 -0.115 3.845 3.960 0.001 0.000 0.248 273 G C 0.539 175.429 174.900 -0.018 0.000 0.991 273 G CA 0.447 45.533 45.100 -0.025 0.000 0.689 273 G HN 0.886 nan 8.290 nan 0.000 0.522 274 G N -0.951 107.838 108.800 -0.018 0.000 2.727 274 G HA2 0.415 4.376 3.960 0.001 0.000 0.212 274 G HA3 0.415 4.376 3.960 0.001 0.000 0.212 274 G C 1.341 176.240 174.900 -0.002 0.000 2.076 274 G CA 0.842 45.941 45.100 -0.002 0.000 0.744 274 G HN 0.695 nan 8.290 nan 0.000 0.775 275 V N 1.998 121.910 119.914 -0.003 0.000 2.626 275 V HA 0.014 4.135 4.120 0.001 0.000 0.252 275 V C 3.033 179.109 176.094 -0.030 0.000 1.067 275 V CA 2.020 64.314 62.300 -0.010 0.000 1.081 275 V CB -0.775 31.045 31.823 -0.006 0.000 0.686 275 V HN 0.550 nan 8.190 nan 0.000 0.468 276 G N 0.913 109.689 108.800 -0.040 0.000 2.480 276 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 276 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 276 G C -0.144 174.724 174.900 -0.054 0.000 1.200 276 G CA 1.149 46.211 45.100 -0.065 0.000 0.782 276 G HN 0.502 nan 8.290 nan 0.000 0.554 277 P HA -0.090 nan 4.420 nan 0.000 0.216 277 P C 2.189 179.477 177.300 -0.021 0.000 1.150 277 P CA 1.182 64.270 63.100 -0.021 0.000 0.837 277 P CB -0.018 31.676 31.700 -0.010 0.000 0.786 278 M N -1.517 118.072 119.600 -0.018 0.000 2.213 278 M HA -0.089 4.392 4.480 0.001 0.000 0.263 278 M C 1.863 178.151 176.300 -0.020 0.000 1.062 278 M CA 1.782 57.074 55.300 -0.013 0.000 1.105 278 M CB -2.053 30.542 32.600 -0.007 0.000 1.385 278 M HN -0.027 nan 8.290 nan 0.000 0.417 279 T N 0.972 115.504 114.554 -0.036 0.000 2.708 279 T HA -0.074 4.277 4.350 0.001 0.000 0.266 279 T C 2.087 176.759 174.700 -0.046 0.000 1.037 279 T CA 1.364 63.436 62.100 -0.048 0.000 1.146 279 T CB -0.253 68.566 68.868 -0.081 0.000 0.865 279 T HN 0.155 nan 8.240 nan 0.000 0.435 280 V N 1.732 121.617 119.914 -0.048 0.000 2.358 280 V HA -0.138 3.983 4.120 0.001 0.000 0.246 280 V C 2.895 178.976 176.094 -0.021 0.000 1.047 280 V CA 1.609 63.886 62.300 -0.038 0.000 1.035 280 V CB -1.267 30.536 31.823 -0.033 0.000 0.658 280 V HN 0.514 nan 8.190 nan 0.000 0.452 281 A N -0.213 122.598 122.820 -0.014 0.000 1.883 281 A HA -0.237 4.084 4.320 0.001 0.000 0.217 281 A C 2.230 179.815 177.584 0.003 0.000 1.186 281 A CA 2.172 54.208 52.037 -0.003 0.000 0.624 281 A CB -0.482 18.518 19.000 -0.000 0.000 0.822 281 A HN 0.412 nan 8.150 nan 0.000 0.444 282 M N -1.002 118.598 119.600 0.001 0.000 2.175 282 M HA -0.073 4.408 4.480 0.001 0.000 0.264 282 M C 2.175 178.482 176.300 0.011 0.000 1.063 282 M CA 1.167 56.474 55.300 0.012 0.000 1.119 282 M CB -1.369 31.238 32.600 0.012 0.000 1.377 282 M HN 0.510 nan 8.290 nan 0.000 0.415 283 L N 0.715 121.932 121.223 -0.011 0.000 2.046 283 L HA -0.153 4.188 4.340 0.001 0.000 0.208 283 L C 2.183 179.044 176.870 -0.016 0.000 1.077 283 L CA 1.766 56.589 54.840 -0.028 0.000 0.747 283 L CB -0.586 41.447 42.059 -0.044 0.000 0.896 283 L HN 0.140 nan 8.230 nan 0.000 0.432 284 M N -0.667 118.930 119.600 -0.004 0.000 2.159 284 M HA -0.211 4.269 4.480 0.001 0.000 0.263 284 M C 2.325 178.641 176.300 0.027 0.000 1.063 284 M CA 1.708 57.013 55.300 0.007 0.000 1.110 284 M CB -1.301 31.303 32.600 0.007 0.000 1.374 284 M HN 0.556 nan 8.290 nan 0.000 0.411 285 Q N -0.142 119.679 119.800 0.034 0.000 2.050 285 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 285 Q C 1.998 178.054 176.000 0.093 0.000 0.980 285 Q CA 2.025 57.862 55.803 0.056 0.000 0.840 285 Q CB 0.162 28.931 28.738 0.050 0.000 0.898 285 Q HN 0.428 nan 8.270 nan 0.000 0.424 286 S N -0.076 115.686 115.700 0.104 0.000 2.399 286 S HA -0.111 4.359 4.470 0.001 0.000 0.231 286 S C 1.879 176.570 174.600 0.151 0.000 1.022 286 S CA 1.465 59.786 58.200 0.202 0.000 0.983 286 S CB -0.285 62.989 63.200 0.124 0.000 0.803 286 S HN 0.478 nan 8.310 nan 0.000 0.480 287 T N 2.037 116.620 114.554 0.048 0.000 2.737 287 T HA -0.037 4.313 4.350 0.001 0.000 0.265 287 T C 1.935 176.693 174.700 0.097 0.000 1.038 287 T CA 1.175 63.301 62.100 0.043 0.000 1.144 287 T CB -0.374 68.506 68.868 0.020 0.000 0.866 287 T HN 0.215 nan 8.240 nan 0.000 0.434 288 V N 1.468 121.436 119.914 0.091 0.000 2.515 288 V HA -0.129 3.991 4.120 0.001 0.000 0.250 288 V C 2.468 178.632 176.094 0.117 0.000 1.058 288 V CA 1.617 63.974 62.300 0.094 0.000 1.064 288 V CB -0.552 31.316 31.823 0.075 0.000 0.675 288 V HN 0.551 nan 8.190 nan 0.000 0.461 289 E N 0.842 121.131 120.200 0.148 0.000 2.072 289 E HA -0.192 4.159 4.350 0.001 0.000 0.190 289 E C 2.382 179.108 176.600 0.209 0.000 0.982 289 E CA 1.384 57.880 56.400 0.160 0.000 0.803 289 E CB -0.092 29.719 29.700 0.185 0.000 0.755 289 E HN 0.711 nan 8.360 nan 0.000 0.453 290 S N 0.301 116.183 115.700 0.304 0.000 2.402 290 S HA -0.063 4.407 4.470 0.001 0.000 0.229 290 S C 2.123 176.860 174.600 0.229 0.000 1.021 290 S CA 0.919 59.329 58.200 0.350 0.000 0.974 290 S CB -0.107 63.290 63.200 0.330 0.000 0.800 290 S HN 0.355 nan 8.310 nan 0.000 0.484 291 A N 1.986 124.880 122.820 0.124 0.000 1.897 291 A HA 0.068 4.389 4.320 0.001 0.000 0.215 291 A C 2.247 179.904 177.584 0.122 0.000 1.181 291 A CA 1.506 53.504 52.037 -0.064 0.000 0.620 291 A CB -0.664 18.313 19.000 -0.038 0.000 0.821 291 A HN 0.587 nan 8.150 nan 0.000 0.443 292 K N -0.424 120.046 120.400 0.117 0.000 2.057 292 K HA -0.078 4.242 4.320 0.001 0.000 0.206 292 K C 2.188 178.816 176.600 0.047 0.000 1.050 292 K CA 1.017 57.340 56.287 0.061 0.000 0.935 292 K CB -0.139 32.392 32.500 0.051 0.000 0.715 292 K HN 0.350 nan 8.250 nan 0.000 0.439 293 R N -0.462 120.094 120.500 0.093 0.000 2.193 293 R HA -0.131 4.210 4.340 0.001 0.000 0.229 293 R C 2.142 178.507 176.300 0.109 0.000 1.110 293 R CA 1.100 57.247 56.100 0.077 0.000 0.988 293 R CB -0.278 30.074 30.300 0.086 0.000 0.871 293 R HN 0.269 nan 8.270 nan 0.000 0.458 294 F N 1.255 121.215 119.950 0.018 0.000 2.163 294 F HA -0.064 4.463 4.527 0.001 0.000 0.297 294 F C 1.873 177.648 175.800 -0.040 0.000 1.094 294 F CA 1.145 59.170 58.000 0.043 0.000 1.290 294 F CB -0.094 38.983 39.000 0.128 0.000 1.017 294 F HN -0.133 nan 8.300 nan 0.000 0.483 295 L N -0.206 120.927 121.223 -0.150 0.000 2.156 295 L HA -0.058 4.283 4.340 0.001 0.000 0.208 295 L C 1.110 177.829 176.870 -0.252 0.000 1.095 295 L CA 0.664 55.301 54.840 -0.338 0.000 0.770 295 L CB -0.564 41.249 42.059 -0.410 0.000 0.914 295 L HN 0.124 nan 8.230 nan 0.000 0.439 296 E N 0.000 120.105 120.200 -0.158 0.000 2.725 296 E HA 0.000 4.351 4.350 0.001 0.000 0.291 296 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 296 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440