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 1m7b_1_A DATA FIRST_RESID 22 DATA SEQUENCE VKCKIVVVGD SQCGKTALLH VFAKDCFPEN YVPTVFENYT ASFEIDTQRI DATA SEQUENCE ELSLWDTSGS PYYDNVRPLS YPDSDAVLIC FDISRPETLD SVLKKWKGEI DATA SEQUENCE QEFCPNTKML LVGCKSDLRT DVSTLVELSN HRQTPVSYDQ GANMAKQIGA DATA SEQUENCE ATYIECSALQ SENSVRDIFH VATLACVNK 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.132 176.094 0.064 0.000 1.182 22 V CA 0.000 62.333 62.300 0.054 0.000 1.235 22 V CB 0.000 31.855 31.823 0.053 0.000 1.184 23 K N -0.709 119.730 120.400 0.065 0.000 2.316 23 K HA 0.827 5.149 4.320 0.003 0.000 0.251 23 K C -1.000 175.650 176.600 0.084 0.000 0.934 23 K CA -0.020 56.312 56.287 0.075 0.000 0.802 23 K CB 1.352 33.893 32.500 0.069 0.000 1.171 23 K HN 1.984 nan 8.250 nan 0.000 0.426 24 C N 1.988 121.347 119.300 0.099 0.000 2.482 24 C HA 0.644 5.105 4.460 0.003 0.000 0.317 24 C C -0.309 174.762 174.990 0.135 0.000 1.197 24 C CA -1.031 58.051 59.018 0.107 0.000 1.432 24 C CB 1.216 29.018 27.740 0.103 0.000 2.062 24 C HN 0.975 nan 8.230 nan 0.000 0.471 25 K N 3.808 124.298 120.400 0.149 0.000 2.263 25 K HA 0.645 4.967 4.320 0.003 0.000 0.272 25 K C -0.967 175.763 176.600 0.216 0.000 1.033 25 K CA -0.324 56.092 56.287 0.214 0.000 0.884 25 K CB 0.415 33.039 32.500 0.207 0.000 1.107 25 K HN 0.566 nan 8.250 nan 0.000 0.460 26 I N 5.050 125.780 120.570 0.265 0.000 2.406 26 I HA 0.298 4.470 4.170 0.003 0.000 0.290 26 I C -0.329 175.982 176.117 0.323 0.000 0.999 26 I CA -0.995 60.453 61.300 0.245 0.000 1.124 26 I CB 1.468 39.609 38.000 0.236 0.000 1.289 26 I HN 0.303 nan 8.210 nan 0.000 0.441 27 V N 6.618 126.697 119.914 0.276 0.000 2.513 27 V HA 0.515 4.636 4.120 0.003 0.000 0.299 27 V C 0.005 176.233 176.094 0.223 0.000 1.035 27 V CA -0.776 61.707 62.300 0.306 0.000 0.889 27 V CB 2.517 34.516 31.823 0.294 0.000 0.988 27 V HN 0.435 nan 8.190 nan 0.000 0.440 28 V N 5.422 125.462 119.914 0.209 0.000 2.384 28 V HA 0.666 4.788 4.120 0.003 0.000 0.287 28 V C -0.114 175.998 176.094 0.031 0.000 1.020 28 V CA -0.457 61.907 62.300 0.106 0.000 0.850 28 V CB 1.592 33.489 31.823 0.123 0.000 0.987 28 V HN 0.771 nan 8.190 nan 0.000 0.436 29 V N 1.750 121.603 119.914 -0.101 0.000 3.074 29 V HA 1.167 5.288 4.120 0.003 0.000 0.314 29 V C 0.025 175.724 176.094 -0.658 0.000 1.117 29 V CA -0.165 61.915 62.300 -0.366 0.000 1.014 29 V CB 1.693 33.298 31.823 -0.363 0.000 1.057 29 V HN 1.467 nan 8.190 nan 0.000 0.438 30 G N 0.487 108.589 108.800 -1.162 0.000 2.350 30 G HA2 0.338 4.300 3.960 0.003 0.000 0.305 30 G HA3 0.338 4.300 3.960 0.003 0.000 0.305 30 G C -1.701 173.030 174.900 -0.281 0.000 1.479 30 G CA -0.667 43.877 45.100 -0.927 0.000 0.949 30 G HN 0.922 nan 8.290 nan 0.000 0.651 31 D N 0.415 120.929 120.400 0.190 0.000 2.406 31 D HA 0.391 5.033 4.640 0.003 0.000 0.234 31 D C 1.197 177.614 176.300 0.195 0.000 1.196 31 D CA 0.585 54.797 54.000 0.354 0.000 0.881 31 D CB 0.642 41.637 40.800 0.325 0.000 1.205 31 D HN 0.410 nan 8.370 nan 0.000 0.453 32 S N 1.211 117.037 115.700 0.210 0.000 2.558 32 S HA -0.047 4.424 4.470 0.003 0.000 0.288 32 S C 0.652 175.308 174.600 0.094 0.000 1.318 32 S CA -0.074 58.227 58.200 0.168 0.000 1.056 32 S CB 0.403 63.717 63.200 0.188 0.000 0.853 32 S HN 0.443 nan 8.310 nan 0.000 0.505 33 Q N -1.560 118.276 119.800 0.060 0.000 2.468 33 Q HA -0.258 4.084 4.340 0.003 0.000 0.256 33 Q C 1.188 177.176 176.000 -0.021 0.000 0.984 33 Q CA 0.985 56.746 55.803 -0.070 0.000 1.110 33 Q CB -2.754 25.848 28.738 -0.226 0.000 1.527 33 Q HN 1.038 nan 8.270 nan 0.000 0.535 34 C N -2.874 116.441 119.300 0.025 0.000 2.539 34 C HA 0.521 4.983 4.460 0.003 0.000 0.268 34 C C 1.604 176.592 174.990 -0.003 0.000 1.395 34 C CA 0.506 59.535 59.018 0.019 0.000 1.757 34 C CB -0.300 27.464 27.740 0.040 0.000 1.851 34 C HN 0.959 nan 8.230 nan 0.000 0.545 35 G N 0.715 109.522 108.800 0.012 0.000 2.148 35 G HA2 -0.171 3.791 3.960 0.003 0.000 0.157 35 G HA3 -0.171 3.791 3.960 0.003 0.000 0.157 35 G C 0.712 175.624 174.900 0.021 0.000 1.012 35 G CA 0.241 45.353 45.100 0.020 0.000 0.677 35 G HN 0.536 nan 8.290 nan 0.000 0.506 36 K N -0.188 120.226 120.400 0.024 0.000 2.002 36 K HA -0.052 4.270 4.320 0.003 0.000 0.209 36 K C 2.519 179.160 176.600 0.068 0.000 1.048 36 K CA 1.868 58.177 56.287 0.036 0.000 0.930 36 K CB -0.333 32.184 32.500 0.028 0.000 0.714 36 K HN 0.275 nan 8.250 nan 0.000 0.438 37 T N 1.170 115.763 114.554 0.065 0.000 2.746 37 T HA -0.124 4.227 4.350 0.003 0.000 0.267 37 T C 2.016 176.716 174.700 0.001 0.000 1.039 37 T CA 1.349 63.486 62.100 0.062 0.000 1.142 37 T CB -0.247 68.647 68.868 0.043 0.000 0.866 37 T HN 0.347 nan 8.240 nan 0.000 0.444 38 A N 1.202 123.984 122.820 -0.063 0.000 1.933 38 A HA 0.030 4.352 4.320 0.003 0.000 0.218 38 A C 2.274 179.873 177.584 0.025 0.000 1.175 38 A CA 1.203 53.143 52.037 -0.161 0.000 0.628 38 A CB -0.834 18.025 19.000 -0.235 0.000 0.814 38 A HN 0.515 nan 8.150 nan 0.000 0.444 39 L N -0.596 120.673 121.223 0.076 0.000 2.017 39 L HA -0.157 4.184 4.340 0.003 0.000 0.208 39 L C 2.405 179.382 176.870 0.179 0.000 1.073 39 L CA 1.583 56.507 54.840 0.140 0.000 0.745 39 L CB -0.238 41.885 42.059 0.106 0.000 0.894 39 L HN 0.419 nan 8.230 nan 0.000 0.432 40 L N -1.055 120.234 121.223 0.110 0.000 2.056 40 L HA -0.245 4.097 4.340 0.003 0.000 0.207 40 L C 2.560 179.270 176.870 -0.267 0.000 1.078 40 L CA 1.266 56.091 54.840 -0.024 0.000 0.749 40 L CB -0.687 41.355 42.059 -0.029 0.000 0.901 40 L HN 0.365 nan 8.230 nan 0.000 0.433 41 H N -0.737 118.145 119.070 -0.314 0.000 2.353 41 H HA -0.136 4.422 4.556 0.004 0.000 0.300 41 H C 2.154 177.372 175.328 -0.183 0.000 1.090 41 H CA 1.626 57.467 56.048 -0.344 0.000 1.327 41 H CB 0.103 29.729 29.762 -0.227 0.000 1.383 41 H HN -0.028 nan 8.280 nan 0.000 0.508 42 V N 0.024 119.963 119.914 0.042 0.000 2.343 42 V HA -0.224 3.898 4.120 0.003 0.000 0.247 42 V C 2.155 178.272 176.094 0.038 0.000 1.051 42 V CA 1.860 64.213 62.300 0.088 0.000 1.036 42 V CB -0.657 31.286 31.823 0.200 0.000 0.654 42 V HN 0.393 nan 8.190 nan 0.000 0.451 43 F N 1.250 121.131 119.950 -0.114 0.000 2.098 43 F HA -0.019 4.509 4.527 0.001 0.000 0.294 43 F C 2.206 177.847 175.800 -0.266 0.000 1.107 43 F CA 1.554 59.449 58.000 -0.175 0.000 1.234 43 F CB -0.564 38.238 39.000 -0.329 0.000 1.002 43 F HN 0.064 nan 8.300 nan 0.000 0.472 44 A N -0.329 122.179 122.820 -0.519 0.000 1.935 44 A HA -0.000 4.321 4.320 0.003 0.000 0.214 44 A C 1.928 179.228 177.584 -0.472 0.000 1.178 44 A CA 1.004 52.689 52.037 -0.587 0.000 0.640 44 A CB -0.268 18.419 19.000 -0.522 0.000 0.825 44 A HN 0.260 nan 8.150 nan 0.000 0.447 45 K N -0.220 119.876 120.400 -0.506 0.000 2.358 45 K HA 0.125 4.447 4.320 0.003 0.000 0.197 45 K C -0.725 175.715 176.600 -0.266 0.000 1.025 45 K CA 0.461 56.488 56.287 -0.433 0.000 1.104 45 K CB -0.035 32.015 32.500 -0.750 0.000 0.855 45 K HN 0.438 nan 8.250 nan 0.000 0.531 46 D N 0.373 120.644 120.400 -0.216 0.000 2.686 46 D HA -0.193 4.448 4.640 0.003 0.000 0.235 46 D C -0.527 175.760 176.300 -0.022 0.000 1.160 46 D CA 0.754 54.697 54.000 -0.095 0.000 0.645 46 D CB -1.309 39.433 40.800 -0.097 0.000 1.039 46 D HN 0.304 nan 8.370 nan 0.000 0.423 47 C N 0.729 120.041 119.300 0.020 0.000 2.811 47 C HA 0.621 5.083 4.460 0.003 0.000 0.352 47 C C -0.903 174.265 174.990 0.297 0.000 1.098 47 C CA -1.396 57.712 59.018 0.150 0.000 1.295 47 C CB 0.541 28.363 27.740 0.137 0.000 1.758 47 C HN 0.254 nan 8.230 nan 0.000 0.488 48 F N 6.718 126.738 119.950 0.117 0.000 2.427 48 F HA 0.572 5.100 4.527 0.002 0.000 0.352 48 F C -1.819 174.009 175.800 0.046 0.000 1.100 48 F CA -1.540 56.513 58.000 0.088 0.000 1.191 48 F CB 0.931 39.960 39.000 0.049 0.000 1.128 48 F HN 0.526 nan 8.300 nan 0.000 0.533 49 P HA -0.020 nan 4.420 nan 0.000 0.264 49 P C -0.022 177.167 177.300 -0.186 0.000 1.193 49 P CA 0.266 63.091 63.100 -0.458 0.000 0.763 49 P CB 0.412 31.770 31.700 -0.571 0.000 0.810 50 E N 1.919 122.079 120.200 -0.066 0.000 2.427 50 E HA -0.075 4.277 4.350 0.003 0.000 0.196 50 E C 0.477 177.097 176.600 0.033 0.000 1.028 50 E CA 0.327 56.750 56.400 0.038 0.000 0.864 50 E CB 0.146 29.866 29.700 0.033 0.000 0.813 50 E HN 0.312 nan 8.360 nan 0.000 0.514 51 N N -0.561 118.130 118.700 -0.015 0.000 2.934 51 N HA 0.112 4.854 4.740 0.003 0.000 0.253 51 N C -2.094 173.435 175.510 0.032 0.000 1.466 51 N CA -0.698 52.367 53.050 0.024 0.000 0.858 51 N CB 1.631 40.121 38.487 0.005 0.000 1.459 51 N HN 0.036 nan 8.380 nan 0.000 0.532 52 Y N 1.284 121.557 120.300 -0.044 0.000 2.331 52 Y HA 0.587 5.138 4.550 0.003 0.000 0.338 52 Y C -1.218 174.658 175.900 -0.039 0.000 0.976 52 Y CA -0.339 57.732 58.100 -0.049 0.000 1.137 52 Y CB 0.669 39.117 38.460 -0.019 0.000 1.172 52 Y HN 0.126 nan 8.280 nan 0.000 0.478 53 V N 8.796 128.250 119.914 -0.766 0.000 2.525 53 V HA 0.381 4.503 4.120 0.003 0.000 0.299 53 V C -2.256 173.367 176.094 -0.784 0.000 1.034 53 V CA -1.995 59.904 62.300 -0.667 0.000 0.863 53 V CB 1.687 33.323 31.823 -0.312 0.000 0.999 53 V HN 0.747 nan 8.190 nan 0.000 0.423 54 P HA 0.199 nan 4.420 nan 0.000 0.265 54 P C -0.194 176.974 177.300 -0.220 0.000 1.193 54 P CA 0.299 63.190 63.100 -0.349 0.000 0.765 54 P CB 0.331 31.945 31.700 -0.143 0.000 0.823 55 T N 1.586 116.056 114.554 -0.139 0.000 2.907 55 T HA 0.286 4.637 4.350 0.003 0.000 0.284 55 T C 1.153 175.693 174.700 -0.266 0.000 1.004 55 T CA -0.529 61.483 62.100 -0.145 0.000 1.063 55 T CB 1.397 70.230 68.868 -0.058 0.000 0.992 55 T HN -0.009 nan 8.240 nan 0.000 0.483 56 V N 0.696 120.409 119.914 -0.334 0.000 2.870 56 V HA 0.451 4.573 4.120 0.003 0.000 0.232 56 V C -0.637 175.103 176.094 -0.590 0.000 1.161 56 V CA 0.509 62.429 62.300 -0.633 0.000 1.204 56 V CB 0.115 31.571 31.823 -0.612 0.000 1.003 56 V HN 0.708 nan 8.190 nan 0.000 0.499 57 F N 0.005 119.887 119.950 -0.113 0.000 2.628 57 F HA 0.738 5.267 4.527 0.003 0.000 0.309 57 F C -0.680 175.100 175.800 -0.034 0.000 1.108 57 F CA -1.158 56.837 58.000 -0.009 0.000 0.971 57 F CB 2.087 41.115 39.000 0.047 0.000 1.279 57 F HN -0.059 nan 8.300 nan 0.000 0.441 58 E N 1.697 122.016 120.200 0.199 0.000 2.372 58 E HA 0.244 4.596 4.350 0.003 0.000 0.279 58 E C -1.583 174.787 176.600 -0.383 0.000 0.946 58 E CA -0.786 55.525 56.400 -0.149 0.000 0.769 58 E CB 3.118 32.687 29.700 -0.219 0.000 1.230 58 E HN 0.663 nan 8.360 nan 0.000 0.442 59 N N 1.774 120.036 118.700 -0.731 0.000 2.258 59 N HA 0.447 5.189 4.740 0.003 0.000 0.299 59 N C -1.438 173.533 175.510 -0.897 0.000 1.047 59 N CA -0.221 52.215 53.050 -1.023 0.000 0.814 59 N CB 1.199 38.889 38.487 -1.327 0.000 1.413 59 N HN 0.230 nan 8.380 nan 0.000 0.478 60 Y N 0.387 120.435 120.300 -0.420 0.000 2.499 60 Y HA 0.369 4.920 4.550 0.002 0.000 0.347 60 Y C 0.180 175.928 175.900 -0.253 0.000 0.987 60 Y CA -0.528 57.410 58.100 -0.270 0.000 1.044 60 Y CB 2.341 40.683 38.460 -0.197 0.000 1.245 60 Y HN 0.285 nan 8.280 nan 0.000 0.461 61 T N 1.953 116.490 114.554 -0.030 0.000 2.888 61 T HA 0.905 5.257 4.350 0.003 0.000 0.284 61 T C -0.826 173.837 174.700 -0.062 0.000 1.017 61 T CA -0.557 61.509 62.100 -0.056 0.000 1.022 61 T CB 1.375 70.203 68.868 -0.067 0.000 1.013 61 T HN 0.807 nan 8.240 nan 0.000 0.465 62 A N 1.749 124.546 122.820 -0.039 0.000 2.586 62 A HA 0.830 5.151 4.320 0.003 0.000 0.290 62 A C -1.003 176.602 177.584 0.035 0.000 1.086 62 A CA -0.923 51.075 52.037 -0.064 0.000 0.665 62 A CB 1.190 20.106 19.000 -0.140 0.000 1.279 62 A HN 1.009 nan 8.150 nan 0.000 0.423 63 S N -0.251 115.479 115.700 0.051 0.000 2.547 63 S HA 0.828 5.300 4.470 0.003 0.000 0.281 63 S C -1.256 173.481 174.600 0.229 0.000 1.118 63 S CA -0.453 57.819 58.200 0.121 0.000 0.947 63 S CB 1.314 64.540 63.200 0.043 0.000 1.053 63 S HN 1.177 nan 8.310 nan 0.000 0.482 64 F N 1.296 121.303 119.950 0.095 0.000 2.520 64 F HA 0.487 5.018 4.527 0.006 0.000 0.322 64 F C -0.092 175.761 175.800 0.088 0.000 1.103 64 F CA -0.694 57.380 58.000 0.124 0.000 0.926 64 F CB 2.014 41.137 39.000 0.204 0.000 1.154 64 F HN 0.732 nan 8.300 nan 0.000 0.453 65 E N 5.555 125.656 120.200 -0.165 0.000 2.200 65 E HA 0.446 4.797 4.350 0.003 0.000 0.283 65 E C -1.020 175.594 176.600 0.022 0.000 1.015 65 E CA -0.392 55.968 56.400 -0.067 0.000 0.819 65 E CB 1.496 31.111 29.700 -0.142 0.000 1.081 65 E HN 0.259 nan 8.360 nan 0.000 0.397 66 I N 2.840 123.470 120.570 0.099 0.000 2.497 66 I HA 0.117 4.289 4.170 0.003 0.000 0.284 66 I C -0.871 175.299 176.117 0.088 0.000 1.060 66 I CA -0.773 60.613 61.300 0.143 0.000 1.071 66 I CB 1.131 39.251 38.000 0.200 0.000 1.216 66 I HN 0.588 nan 8.210 nan 0.000 0.442 67 D N 4.092 124.536 120.400 0.072 0.000 2.803 67 D HA -0.173 4.468 4.640 0.003 0.000 0.233 67 D C 0.187 176.507 176.300 0.034 0.000 1.182 67 D CA 1.272 55.301 54.000 0.050 0.000 0.726 67 D CB -0.960 39.873 40.800 0.055 0.000 0.987 67 D HN 0.805 nan 8.370 nan 0.000 0.412 68 T N -0.842 113.724 114.554 0.020 0.000 3.886 68 T HA -0.300 4.052 4.350 0.003 0.000 0.371 68 T C -0.068 174.643 174.700 0.019 0.000 0.760 68 T CA 1.465 63.572 62.100 0.012 0.000 1.966 68 T CB -0.989 67.885 68.868 0.011 0.000 1.793 68 T HN 0.747 nan 8.240 nan 0.000 0.798 69 Q N -0.188 119.627 119.800 0.025 0.000 2.378 69 Q HA 0.442 4.784 4.340 0.003 0.000 0.262 69 Q C -1.093 174.932 176.000 0.042 0.000 0.978 69 Q CA -0.885 54.939 55.803 0.035 0.000 0.918 69 Q CB 1.565 30.332 28.738 0.050 0.000 1.415 69 Q HN 0.406 nan 8.270 nan 0.000 0.409 70 R N 4.166 124.688 120.500 0.038 0.000 2.246 70 R HA 0.437 4.779 4.340 0.003 0.000 0.332 70 R C -1.116 175.226 176.300 0.071 0.000 0.974 70 R CA -0.406 55.721 56.100 0.045 0.000 0.837 70 R CB 0.465 30.777 30.300 0.019 0.000 1.145 70 R HN 0.472 nan 8.270 nan 0.000 0.467 71 I N 2.999 123.637 120.570 0.115 0.000 2.385 71 I HA 0.181 4.353 4.170 0.003 0.000 0.294 71 I C 0.251 176.444 176.117 0.127 0.000 0.988 71 I CA -0.258 61.117 61.300 0.125 0.000 1.265 71 I CB 1.523 39.619 38.000 0.160 0.000 1.388 71 I HN 0.361 nan 8.210 nan 0.000 0.480 72 E N 6.182 126.440 120.200 0.097 0.000 2.167 72 E HA 0.432 4.784 4.350 0.003 0.000 0.284 72 E C -0.913 175.746 176.600 0.098 0.000 1.016 72 E CA -0.423 56.028 56.400 0.084 0.000 0.817 72 E CB 1.376 31.110 29.700 0.056 0.000 1.080 72 E HN 0.421 nan 8.360 nan 0.000 0.397 73 L N 1.907 123.193 121.223 0.105 0.000 2.296 73 L HA 0.294 4.635 4.340 0.003 0.000 0.286 73 L C 0.426 177.337 176.870 0.068 0.000 1.023 73 L CA -0.563 54.343 54.840 0.111 0.000 0.812 73 L CB 1.642 43.790 42.059 0.150 0.000 1.223 73 L HN 0.277 nan 8.230 nan 0.000 0.421 74 S N 4.841 120.590 115.700 0.081 0.000 2.520 74 S HA 0.605 5.077 4.470 0.003 0.000 0.324 74 S C -0.582 174.026 174.600 0.013 0.000 1.069 74 S CA -0.621 57.589 58.200 0.017 0.000 1.121 74 S CB 0.136 63.406 63.200 0.116 0.000 0.971 74 S HN 0.415 nan 8.310 nan 0.000 0.463 75 L N 4.732 125.888 121.223 -0.111 0.000 2.295 75 L HA 0.610 4.951 4.340 0.003 0.000 0.285 75 L C -1.029 175.695 176.870 -0.244 0.000 1.035 75 L CA -0.741 54.092 54.840 -0.012 0.000 0.806 75 L CB 1.064 43.176 42.059 0.088 0.000 1.214 75 L HN 0.630 nan 8.230 nan 0.000 0.426 76 W N 1.861 123.242 121.300 0.134 0.000 2.471 76 W HA 0.335 4.997 4.660 0.002 0.000 0.318 76 W C -0.182 176.435 176.519 0.164 0.000 1.034 76 W CA -0.346 57.062 57.345 0.104 0.000 1.224 76 W CB 1.405 30.889 29.460 0.040 0.000 1.335 76 W HN 0.313 nan 8.180 nan 0.000 0.452 77 D N 2.025 122.637 120.400 0.353 0.000 2.210 77 D HA 0.470 5.111 4.640 0.003 0.000 0.249 77 D C 0.109 176.592 176.300 0.305 0.000 1.078 77 D CA 0.204 54.378 54.000 0.290 0.000 0.875 77 D CB 1.361 42.322 40.800 0.268 0.000 1.175 77 D HN 0.355 nan 8.370 nan 0.000 0.440 78 T N -0.723 113.931 114.554 0.168 0.000 2.831 78 T HA 0.531 4.883 4.350 0.003 0.000 0.287 78 T C -0.225 174.433 174.700 -0.071 0.000 1.070 78 T CA -0.919 61.196 62.100 0.025 0.000 1.010 78 T CB 1.155 70.052 68.868 0.048 0.000 1.264 78 T HN 0.158 nan 8.240 nan 0.000 0.532 79 S N -1.065 114.534 115.700 -0.167 0.000 2.525 79 S HA 0.532 5.003 4.470 0.003 0.000 0.278 79 S C 1.316 175.990 174.600 0.123 0.000 1.234 79 S CA -0.181 57.982 58.200 -0.062 0.000 1.058 79 S CB 0.331 63.432 63.200 -0.165 0.000 0.983 79 S HN 1.092 nan 8.310 nan 0.000 0.495 80 G N 2.509 111.417 108.800 0.179 0.000 2.985 80 G HA2 0.117 4.079 3.960 0.003 0.000 0.209 80 G HA3 0.117 4.079 3.960 0.003 0.000 0.209 80 G C 0.487 175.613 174.900 0.378 0.000 1.165 80 G CA -0.074 45.217 45.100 0.318 0.000 0.776 80 G HN 0.709 nan 8.290 nan 0.000 0.541 81 S N 0.435 116.326 115.700 0.318 0.000 2.565 81 S HA 0.358 4.830 4.470 0.003 0.000 0.274 81 S C -1.103 173.633 174.600 0.228 0.000 1.309 81 S CA -1.200 57.182 58.200 0.304 0.000 1.043 81 S CB 1.728 65.177 63.200 0.416 0.000 0.939 81 S HN -0.064 nan 8.310 nan 0.000 0.504 82 P HA -0.029 nan 4.420 nan 0.000 0.220 82 P C 0.357 177.580 177.300 -0.128 0.000 1.148 82 P CA 1.086 64.133 63.100 -0.088 0.000 0.803 82 P CB -0.064 31.501 31.700 -0.226 0.000 0.782 83 Y N -2.920 117.340 120.300 -0.065 0.000 2.483 83 Y HA -0.135 4.416 4.550 0.003 0.000 0.291 83 Y C 1.077 176.680 175.900 -0.495 0.000 1.143 83 Y CA 0.940 58.880 58.100 -0.266 0.000 1.289 83 Y CB -0.658 37.597 38.460 -0.341 0.000 0.983 83 Y HN 0.049 nan 8.280 nan 0.000 0.556 84 Y N -0.981 119.386 120.300 0.111 0.000 2.681 84 Y HA 0.103 4.656 4.550 0.003 0.000 0.267 84 Y C 1.091 176.994 175.900 0.004 0.000 1.166 84 Y CA -0.952 57.164 58.100 0.026 0.000 1.209 84 Y CB -0.071 38.365 38.460 -0.041 0.000 1.161 84 Y HN 0.064 nan 8.280 nan 0.000 0.534 85 D N 0.027 120.475 120.400 0.081 0.000 2.182 85 D HA -0.164 4.478 4.640 0.003 0.000 0.201 85 D C 1.333 177.670 176.300 0.061 0.000 0.986 85 D CA 1.203 55.247 54.000 0.074 0.000 0.847 85 D CB 0.089 40.904 40.800 0.026 0.000 0.942 85 D HN 0.352 nan 8.370 nan 0.000 0.467 86 N N -0.208 118.517 118.700 0.042 0.000 2.463 86 N HA -0.028 4.713 4.740 0.003 0.000 0.181 86 N C 1.645 177.178 175.510 0.037 0.000 1.078 86 N CA 0.152 53.223 53.050 0.036 0.000 0.902 86 N CB 0.779 39.283 38.487 0.029 0.000 0.970 86 N HN 0.115 nan 8.380 nan 0.000 0.451 87 V N 0.474 120.431 119.914 0.071 0.000 2.672 87 V HA 0.051 4.173 4.120 0.003 0.000 0.242 87 V C 2.387 178.519 176.094 0.063 0.000 1.059 87 V CA 0.488 62.848 62.300 0.100 0.000 1.081 87 V CB -0.140 31.795 31.823 0.187 0.000 0.752 87 V HN 0.095 nan 8.190 nan 0.000 0.472 88 R N 0.760 121.237 120.500 -0.038 0.000 2.103 88 R HA -0.190 4.152 4.340 0.003 0.000 0.242 88 R C -0.342 175.798 176.300 -0.266 0.000 1.142 88 R CA 2.139 58.174 56.100 -0.108 0.000 0.960 88 R CB -1.238 29.032 30.300 -0.050 0.000 0.858 88 R HN 0.399 nan 8.270 nan 0.000 0.439 89 P HA -0.161 nan 4.420 nan 0.000 0.220 89 P C 0.735 177.782 177.300 -0.422 0.000 1.144 89 P CA 1.142 63.888 63.100 -0.590 0.000 0.800 89 P CB -0.045 31.157 31.700 -0.830 0.000 0.772 90 L N -0.800 120.281 121.223 -0.237 0.000 2.265 90 L HA -0.145 4.197 4.340 0.003 0.000 0.215 90 L C 2.175 178.787 176.870 -0.431 0.000 1.117 90 L CA 1.859 56.555 54.840 -0.239 0.000 0.782 90 L CB -0.938 41.031 42.059 -0.149 0.000 0.914 90 L HN 0.177 nan 8.230 nan 0.000 0.441 91 S N -2.164 113.213 115.700 -0.538 0.000 2.528 91 S HA -0.054 4.417 4.470 0.003 0.000 0.219 91 S C 1.736 176.056 174.600 -0.467 0.000 0.985 91 S CA -0.107 57.645 58.200 -0.746 0.000 0.914 91 S CB -0.261 62.558 63.200 -0.635 0.000 0.776 91 S HN 0.299 nan 8.310 nan 0.000 0.526 92 Y N 2.423 122.605 120.300 -0.197 0.000 2.200 92 Y HA 0.243 4.794 4.550 0.002 0.000 0.290 92 Y C -1.643 174.210 175.900 -0.078 0.000 1.137 92 Y CA -1.307 56.738 58.100 -0.091 0.000 1.163 92 Y CB -2.247 36.210 38.460 -0.006 0.000 0.988 92 Y HN 0.215 nan 8.280 nan 0.000 0.518 93 P HA -0.085 nan 4.420 nan 0.000 0.259 93 P C -0.052 177.249 177.300 0.001 0.000 1.163 93 P CA 1.353 64.467 63.100 0.024 0.000 0.760 93 P CB 0.107 31.790 31.700 -0.029 0.000 0.762 94 D N 0.085 120.504 120.400 0.033 0.000 2.981 94 D HA -0.135 4.507 4.640 0.003 0.000 0.223 94 D C -0.563 175.767 176.300 0.051 0.000 1.151 94 D CA 1.031 55.051 54.000 0.035 0.000 0.827 94 D CB -1.491 39.322 40.800 0.022 0.000 1.101 94 D HN 0.295 nan 8.370 nan 0.000 0.426 95 S N 0.460 116.201 115.700 0.068 0.000 2.548 95 S HA 0.104 4.575 4.470 0.003 0.000 0.277 95 S C 1.193 175.841 174.600 0.080 0.000 1.315 95 S CA -0.573 57.683 58.200 0.092 0.000 1.050 95 S CB 1.548 64.825 63.200 0.128 0.000 0.918 95 S HN 0.053 nan 8.310 nan 0.000 0.497 96 D N 1.323 121.775 120.400 0.087 0.000 2.240 96 D HA 0.229 4.870 4.640 0.003 0.000 0.206 96 D C 0.505 176.839 176.300 0.058 0.000 0.963 96 D CA 0.618 54.659 54.000 0.068 0.000 0.863 96 D CB 0.318 41.162 40.800 0.073 0.000 0.973 96 D HN 0.573 nan 8.370 nan 0.000 0.501 97 A N 0.151 123.014 122.820 0.072 0.000 2.574 97 A HA 0.556 4.877 4.320 0.003 0.000 0.297 97 A C -1.336 176.293 177.584 0.075 0.000 1.062 97 A CA -0.537 51.532 52.037 0.052 0.000 0.686 97 A CB 1.917 20.932 19.000 0.026 0.000 1.285 97 A HN -0.106 nan 8.150 nan 0.000 0.403 98 V N 2.130 122.076 119.914 0.054 0.000 2.531 98 V HA 0.449 4.570 4.120 0.003 0.000 0.301 98 V C -0.604 175.506 176.094 0.027 0.000 1.034 98 V CA -0.342 62.002 62.300 0.073 0.000 0.865 98 V CB 1.567 33.438 31.823 0.079 0.000 0.995 98 V HN 0.734 nan 8.190 nan 0.000 0.424 99 L N 5.878 127.109 121.223 0.013 0.000 2.265 99 L HA 0.573 4.915 4.340 0.003 0.000 0.289 99 L C -0.500 176.344 176.870 -0.043 0.000 1.033 99 L CA -0.302 54.511 54.840 -0.045 0.000 0.814 99 L CB 1.280 43.276 42.059 -0.107 0.000 1.203 99 L HN 0.484 nan 8.230 nan 0.000 0.423 100 I N 2.847 123.401 120.570 -0.026 0.000 2.304 100 I HA 0.269 4.441 4.170 0.003 0.000 0.291 100 I C -0.173 175.939 176.117 -0.009 0.000 1.018 100 I CA -0.233 61.038 61.300 -0.049 0.000 1.260 100 I CB 1.195 39.219 38.000 0.039 0.000 1.390 100 I HN 0.611 nan 8.210 nan 0.000 0.475 101 C N 6.302 125.552 119.300 -0.084 0.000 2.397 101 C HA 0.787 5.249 4.460 0.003 0.000 0.343 101 C C -0.152 174.891 174.990 0.088 0.000 1.188 101 C CA -0.615 58.381 59.018 -0.037 0.000 1.992 101 C CB 0.940 28.617 27.740 -0.106 0.000 2.358 101 C HN 0.716 nan 8.230 nan 0.000 0.518 102 F N -0.596 119.355 119.950 0.003 0.000 2.685 102 F HA 0.660 5.189 4.527 0.003 0.000 0.315 102 F C -1.082 174.745 175.800 0.045 0.000 1.126 102 F CA -1.000 57.022 58.000 0.037 0.000 0.950 102 F CB 0.863 39.901 39.000 0.063 0.000 1.360 102 F HN 0.365 nan 8.300 nan 0.000 0.469 103 D N 1.745 122.256 120.400 0.185 0.000 2.373 103 D HA 0.348 4.990 4.640 0.003 0.000 0.227 103 D C 0.979 177.386 176.300 0.178 0.000 1.091 103 D CA -0.262 53.778 54.000 0.066 0.000 0.840 103 D CB 1.103 41.956 40.800 0.087 0.000 1.060 103 D HN 0.675 nan 8.370 nan 0.000 0.502 104 I N 2.199 122.794 120.570 0.043 0.000 2.423 104 I HA -0.274 3.898 4.170 0.003 0.000 0.254 104 I C 2.057 178.264 176.117 0.150 0.000 1.151 104 I CA 1.073 62.474 61.300 0.170 0.000 1.421 104 I CB -0.065 37.984 38.000 0.082 0.000 1.079 104 I HN 0.368 nan 8.210 nan 0.000 0.431 105 S N 0.224 115.982 115.700 0.098 0.000 2.562 105 S HA 0.089 4.561 4.470 0.003 0.000 0.221 105 S C 0.940 175.590 174.600 0.083 0.000 0.975 105 S CA -0.131 58.116 58.200 0.079 0.000 0.918 105 S CB 0.002 63.234 63.200 0.052 0.000 0.772 105 S HN 0.364 nan 8.310 nan 0.000 0.531 106 R N 1.034 121.600 120.500 0.111 0.000 2.487 106 R HA 0.317 4.658 4.340 0.003 0.000 0.288 106 R C -2.633 173.737 176.300 0.117 0.000 1.394 106 R CA -1.871 54.286 56.100 0.096 0.000 1.155 106 R CB 1.372 31.721 30.300 0.082 0.000 1.156 106 R HN 0.112 nan 8.270 nan 0.000 0.553 107 P HA -0.294 nan 4.420 nan 0.000 0.217 107 P C 1.103 178.419 177.300 0.026 0.000 1.148 107 P CA 1.352 64.481 63.100 0.050 0.000 0.834 107 P CB 0.267 31.984 31.700 0.028 0.000 0.783 108 E N -0.285 119.937 120.200 0.037 0.000 2.160 108 E HA -0.215 4.136 4.350 0.003 0.000 0.195 108 E C 1.548 178.182 176.600 0.056 0.000 0.991 108 E CA 2.053 58.471 56.400 0.030 0.000 0.810 108 E CB -1.428 28.289 29.700 0.029 0.000 0.742 108 E HN 0.294 nan 8.360 nan 0.000 0.466 109 T N -0.544 114.074 114.554 0.105 0.000 2.962 109 T HA -0.097 4.255 4.350 0.003 0.000 0.270 109 T C 1.866 176.656 174.700 0.149 0.000 1.088 109 T CA 0.862 63.066 62.100 0.174 0.000 1.127 109 T CB -0.169 68.841 68.868 0.236 0.000 0.883 109 T HN 0.159 nan 8.240 nan 0.000 0.493 110 L N 1.651 122.870 121.223 -0.007 0.000 2.109 110 L HA 0.090 4.432 4.340 0.003 0.000 0.207 110 L C 1.788 178.571 176.870 -0.144 0.000 1.086 110 L CA 1.712 56.377 54.840 -0.293 0.000 0.760 110 L CB -0.745 41.005 42.059 -0.515 0.000 0.910 110 L HN 0.046 nan 8.230 nan 0.000 0.437 111 D N -0.724 119.635 120.400 -0.069 0.000 2.149 111 D HA -0.154 4.488 4.640 0.003 0.000 0.198 111 D C 2.258 178.553 176.300 -0.008 0.000 0.990 111 D CA 1.466 55.438 54.000 -0.046 0.000 0.839 111 D CB -0.091 40.690 40.800 -0.033 0.000 0.948 111 D HN 0.329 nan 8.370 nan 0.000 0.460 112 S N -0.077 115.654 115.700 0.052 0.000 2.399 112 S HA -0.105 4.367 4.470 0.003 0.000 0.231 112 S C 2.297 176.995 174.600 0.163 0.000 1.022 112 S CA 0.365 58.610 58.200 0.075 0.000 0.983 112 S CB -0.140 63.190 63.200 0.217 0.000 0.803 112 S HN 0.113 nan 8.310 nan 0.000 0.480 113 V N 1.737 121.796 119.914 0.241 0.000 2.332 113 V HA -0.166 3.956 4.120 0.003 0.000 0.248 113 V C 2.110 178.283 176.094 0.131 0.000 1.055 113 V CA 1.662 64.124 62.300 0.271 0.000 1.038 113 V CB -0.500 31.388 31.823 0.108 0.000 0.651 113 V HN 0.451 nan 8.190 nan 0.000 0.450 114 L N -0.752 120.489 121.223 0.030 0.000 2.102 114 L HA -0.029 4.313 4.340 0.003 0.000 0.202 114 L C 2.646 179.500 176.870 -0.026 0.000 1.076 114 L CA 1.293 56.129 54.840 -0.008 0.000 0.761 114 L CB -0.269 41.766 42.059 -0.040 0.000 0.921 114 L HN 0.203 nan 8.230 nan 0.000 0.444 115 K N 0.120 120.491 120.400 -0.048 0.000 2.148 115 K HA -0.182 4.140 4.320 0.003 0.000 0.204 115 K C 1.714 178.233 176.600 -0.134 0.000 1.050 115 K CA 1.304 57.542 56.287 -0.082 0.000 0.942 115 K CB 0.072 32.522 32.500 -0.084 0.000 0.724 115 K HN 0.359 nan 8.250 nan 0.000 0.446 116 K N -1.151 119.126 120.400 -0.205 0.000 2.509 116 K HA 0.032 4.354 4.320 0.003 0.000 0.205 116 K C 1.820 178.234 176.600 -0.310 0.000 1.336 116 K CA -0.085 55.981 56.287 -0.368 0.000 0.912 116 K CB -0.199 31.887 32.500 -0.690 0.000 1.568 116 K HN -0.031 nan 8.250 nan 0.000 0.475 117 W N 2.634 123.963 121.300 0.049 0.000 2.358 117 W HA -0.064 4.598 4.660 0.004 0.000 0.303 117 W C 2.255 178.796 176.519 0.036 0.000 1.208 117 W CA 0.778 58.162 57.345 0.065 0.000 1.274 117 W CB -0.012 29.495 29.460 0.079 0.000 1.138 117 W HN 0.121 nan 8.180 nan 0.000 0.515 118 K N 0.935 121.461 120.400 0.209 0.000 2.032 118 K HA -0.146 4.176 4.320 0.003 0.000 0.209 118 K C 2.167 178.799 176.600 0.054 0.000 1.048 118 K CA 1.910 58.262 56.287 0.108 0.000 0.927 118 K CB -0.979 31.557 32.500 0.059 0.000 0.712 118 K HN 0.270 nan 8.250 nan 0.000 0.441 119 G N 0.948 109.762 108.800 0.022 0.000 2.422 119 G HA2 -0.271 3.691 3.960 0.003 0.000 0.218 119 G HA3 -0.271 3.691 3.960 0.003 0.000 0.218 119 G C 1.460 176.359 174.900 -0.002 0.000 1.146 119 G CA 0.871 45.963 45.100 -0.014 0.000 0.769 119 G HN 0.550 nan 8.290 nan 0.000 0.547 120 E N -0.323 119.915 120.200 0.063 0.000 2.072 120 E HA -0.079 4.273 4.350 0.003 0.000 0.190 120 E C 2.369 179.025 176.600 0.092 0.000 0.982 120 E CA 0.504 57.001 56.400 0.160 0.000 0.803 120 E CB -0.075 29.797 29.700 0.287 0.000 0.755 120 E HN 0.342 nan 8.360 nan 0.000 0.453 121 I N 1.927 122.513 120.570 0.027 0.000 2.252 121 I HA -0.296 3.876 4.170 0.003 0.000 0.245 121 I C 2.582 178.643 176.117 -0.093 0.000 1.102 121 I CA 1.514 62.745 61.300 -0.116 0.000 1.385 121 I CB -0.671 37.308 38.000 -0.035 0.000 1.064 121 I HN 0.267 nan 8.210 nan 0.000 0.414 122 Q N 0.264 120.032 119.800 -0.055 0.000 2.226 122 Q HA -0.243 4.099 4.340 0.003 0.000 0.204 122 Q C 2.030 177.959 176.000 -0.118 0.000 0.975 122 Q CA 1.748 57.510 55.803 -0.068 0.000 0.866 122 Q CB -0.621 28.086 28.738 -0.051 0.000 0.915 122 Q HN 0.636 nan 8.270 nan 0.000 0.440 123 E N -0.233 119.863 120.200 -0.175 0.000 2.107 123 E HA -0.102 4.250 4.350 0.003 0.000 0.191 123 E C 0.806 177.100 176.600 -0.510 0.000 0.982 123 E CA 0.869 57.047 56.400 -0.370 0.000 0.809 123 E CB 0.147 29.543 29.700 -0.506 0.000 0.756 123 E HN 0.486 nan 8.360 nan 0.000 0.459 124 F N -1.233 118.658 119.950 -0.099 0.000 2.712 124 F HA 0.205 4.733 4.527 0.003 0.000 0.297 124 F C 1.024 176.756 175.800 -0.113 0.000 1.114 124 F CA -0.221 57.734 58.000 -0.076 0.000 1.305 124 F CB 0.905 39.896 39.000 -0.014 0.000 1.086 124 F HN 0.001 nan 8.300 nan 0.000 0.599 125 C N 1.307 120.588 119.300 -0.032 0.000 2.814 125 C HA 0.404 4.865 4.460 0.003 0.000 0.242 125 C C -2.265 172.708 174.990 -0.028 0.000 1.704 125 C CA -1.603 57.394 59.018 -0.035 0.000 1.608 125 C CB -1.191 26.486 27.740 -0.104 0.000 2.939 125 C HN -0.037 nan 8.230 nan 0.000 0.512 126 P HA 0.139 nan 4.420 nan 0.000 0.267 126 P C 0.473 177.768 177.300 -0.008 0.000 1.200 126 P CA 1.095 64.180 63.100 -0.025 0.000 0.772 126 P CB 0.348 32.031 31.700 -0.029 0.000 0.855 127 N N -2.677 116.018 118.700 -0.008 0.000 2.936 127 N HA -0.157 4.585 4.740 0.003 0.000 0.236 127 N C 0.187 175.701 175.510 0.006 0.000 0.930 127 N CA 1.388 54.438 53.050 0.000 0.000 0.966 127 N CB -2.112 36.377 38.487 0.003 0.000 1.090 127 N HN 0.472 nan 8.380 nan 0.000 0.592 128 T N 1.435 115.993 114.554 0.006 0.000 2.909 128 T HA 0.250 4.601 4.350 0.003 0.000 0.289 128 T C 0.065 174.772 174.700 0.011 0.000 1.005 128 T CA -0.391 61.718 62.100 0.015 0.000 1.084 128 T CB 0.686 69.566 68.868 0.020 0.000 0.975 128 T HN -0.084 nan 8.240 nan 0.000 0.509 129 K N 4.802 125.210 120.400 0.014 0.000 2.339 129 K HA 0.276 4.598 4.320 0.003 0.000 0.286 129 K C -0.041 176.564 176.600 0.008 0.000 1.050 129 K CA 0.121 56.413 56.287 0.008 0.000 0.956 129 K CB 0.655 33.157 32.500 0.003 0.000 0.990 129 K HN 0.651 nan 8.250 nan 0.000 0.475 130 M N 3.552 123.157 119.600 0.007 0.000 2.363 130 M HA 0.360 4.842 4.480 0.003 0.000 0.343 130 M C -0.666 175.637 176.300 0.005 0.000 1.165 130 M CA -1.063 54.245 55.300 0.012 0.000 1.046 130 M CB 0.983 33.597 32.600 0.023 0.000 1.648 130 M HN 0.166 nan 8.290 nan 0.000 0.452 131 L N 3.418 124.639 121.223 -0.003 0.000 2.381 131 L HA 0.521 4.863 4.340 0.003 0.000 0.274 131 L C -1.018 175.865 176.870 0.020 0.000 0.988 131 L CA -0.394 54.437 54.840 -0.014 0.000 0.824 131 L CB 1.786 43.797 42.059 -0.079 0.000 1.263 131 L HN 0.509 nan 8.230 nan 0.000 0.410 132 L N 4.584 125.861 121.223 0.090 0.000 2.265 132 L HA 0.656 4.997 4.340 0.003 0.000 0.288 132 L C -0.762 176.221 176.870 0.190 0.000 1.058 132 L CA -0.030 54.932 54.840 0.203 0.000 0.809 132 L CB 1.299 43.541 42.059 0.305 0.000 1.179 132 L HN 0.346 nan 8.230 nan 0.000 0.429 133 V N 4.921 124.899 119.914 0.106 0.000 2.409 133 V HA 0.586 4.708 4.120 0.003 0.000 0.291 133 V C 0.605 176.545 176.094 -0.257 0.000 1.020 133 V CA -0.550 61.688 62.300 -0.103 0.000 0.848 133 V CB 1.327 33.043 31.823 -0.179 0.000 0.990 133 V HN 0.897 nan 8.190 nan 0.000 0.430 134 G N 3.318 111.888 108.800 -0.382 0.000 2.338 134 G HA2 0.440 4.402 3.960 0.003 0.000 0.295 134 G HA3 0.440 4.402 3.960 0.003 0.000 0.295 134 G C -0.185 174.427 174.900 -0.481 0.000 1.132 134 G CA -0.122 44.510 45.100 -0.780 0.000 0.922 134 G HN 0.756 nan 8.290 nan 0.000 0.427 135 C N 1.533 120.542 119.300 -0.485 0.000 2.349 135 C HA 0.597 5.058 4.460 0.003 0.000 0.361 135 C C 0.750 175.655 174.990 -0.142 0.000 1.189 135 C CA -0.693 58.187 59.018 -0.229 0.000 2.155 135 C CB 1.143 28.787 27.740 -0.159 0.000 2.336 135 C HN 0.936 nan 8.230 nan 0.000 0.540 136 K N 0.422 120.789 120.400 -0.056 0.000 3.162 136 K HA -0.172 4.150 4.320 0.003 0.000 0.268 136 K C 1.132 177.724 176.600 -0.014 0.000 1.062 136 K CA 0.668 56.947 56.287 -0.013 0.000 0.769 136 K CB -1.644 30.857 32.500 0.002 0.000 1.274 136 K HN 0.944 nan 8.250 nan 0.000 0.478 137 S N 0.235 115.923 115.700 -0.020 0.000 2.419 137 S HA -0.196 4.275 4.470 0.003 0.000 0.233 137 S C 1.549 176.157 174.600 0.013 0.000 1.016 137 S CA 1.331 59.533 58.200 0.004 0.000 0.974 137 S CB -0.164 63.039 63.200 0.005 0.000 0.786 137 S HN 0.563 nan 8.310 nan 0.000 0.492 138 D N 2.051 122.452 120.400 0.001 0.000 2.265 138 D HA -0.143 4.499 4.640 0.003 0.000 0.208 138 D C 1.828 178.131 176.300 0.006 0.000 0.977 138 D CA 0.825 54.823 54.000 -0.003 0.000 0.871 138 D CB -0.425 40.362 40.800 -0.021 0.000 0.925 138 D HN 0.478 nan 8.370 nan 0.000 0.485 139 L N -0.148 121.083 121.223 0.013 0.000 2.478 139 L HA 0.075 4.417 4.340 0.003 0.000 0.223 139 L C 2.770 179.659 176.870 0.032 0.000 1.140 139 L CA 0.030 54.882 54.840 0.021 0.000 0.842 139 L CB -0.313 41.761 42.059 0.025 0.000 0.953 139 L HN -0.059 nan 8.230 nan 0.000 0.452 140 R N 0.593 121.116 120.500 0.040 0.000 2.193 140 R HA -0.136 4.205 4.340 0.003 0.000 0.229 140 R C 1.711 178.035 176.300 0.041 0.000 1.110 140 R CA 1.797 57.928 56.100 0.052 0.000 0.988 140 R CB 0.012 30.353 30.300 0.067 0.000 0.871 140 R HN 0.394 nan 8.270 nan 0.000 0.458 141 T N -3.538 111.033 114.554 0.029 0.000 3.084 141 T HA 0.096 4.448 4.350 0.003 0.000 0.270 141 T C -0.137 174.573 174.700 0.017 0.000 1.008 141 T CA -0.392 61.721 62.100 0.023 0.000 0.900 141 T CB 0.126 69.004 68.868 0.017 0.000 1.084 141 T HN 0.119 nan 8.240 nan 0.000 0.538 142 D N 1.262 121.673 120.400 0.018 0.000 2.339 142 D HA 0.261 4.902 4.640 0.003 0.000 0.256 142 D C 1.419 177.729 176.300 0.017 0.000 1.214 142 D CA -0.335 53.673 54.000 0.014 0.000 0.877 142 D CB 1.109 41.916 40.800 0.013 0.000 1.111 142 D HN -0.095 nan 8.370 nan 0.000 0.478 143 V N 3.446 123.368 119.914 0.013 0.000 2.250 143 V HA -0.313 3.809 4.120 0.003 0.000 0.250 143 V C 2.321 178.426 176.094 0.018 0.000 1.060 143 V CA 2.169 64.478 62.300 0.014 0.000 1.030 143 V CB -0.685 31.144 31.823 0.010 0.000 0.643 143 V HN 0.654 nan 8.190 nan 0.000 0.445 144 S N -0.535 115.175 115.700 0.017 0.000 2.370 144 S HA -0.222 4.250 4.470 0.003 0.000 0.226 144 S C 2.032 176.648 174.600 0.028 0.000 1.033 144 S CA 2.001 60.214 58.200 0.020 0.000 1.011 144 S CB -0.474 62.737 63.200 0.018 0.000 0.852 144 S HN 0.726 nan 8.310 nan 0.000 0.457 145 T N 2.711 117.282 114.554 0.028 0.000 2.777 145 T HA 0.088 4.440 4.350 0.003 0.000 0.266 145 T C 1.778 176.502 174.700 0.041 0.000 1.040 145 T CA 0.834 62.955 62.100 0.035 0.000 1.141 145 T CB -0.397 68.492 68.868 0.034 0.000 0.868 145 T HN 0.233 nan 8.240 nan 0.000 0.444 146 L N 0.744 121.988 121.223 0.035 0.000 2.042 146 L HA -0.107 4.234 4.340 0.003 0.000 0.210 146 L C 2.658 179.548 176.870 0.034 0.000 1.076 146 L CA 0.974 55.835 54.840 0.035 0.000 0.749 146 L CB -0.683 41.392 42.059 0.028 0.000 0.893 146 L HN 0.149 nan 8.230 nan 0.000 0.432 147 V N -0.332 119.600 119.914 0.029 0.000 2.295 147 V HA -0.272 3.849 4.120 0.003 0.000 0.246 147 V C 2.515 178.630 176.094 0.036 0.000 1.049 147 V CA 1.969 64.283 62.300 0.024 0.000 1.024 147 V CB -0.425 31.410 31.823 0.019 0.000 0.648 147 V HN 0.425 nan 8.190 nan 0.000 0.447 148 E N 0.509 120.741 120.200 0.054 0.000 2.051 148 E HA -0.187 4.165 4.350 0.003 0.000 0.192 148 E C 2.048 178.734 176.600 0.143 0.000 0.991 148 E CA 1.586 58.042 56.400 0.094 0.000 0.799 148 E CB -0.461 29.291 29.700 0.085 0.000 0.748 148 E HN 0.536 nan 8.360 nan 0.000 0.449 149 L N -0.085 121.200 121.223 0.104 0.000 2.083 149 L HA -0.143 4.199 4.340 0.003 0.000 0.209 149 L C 2.636 179.565 176.870 0.099 0.000 1.083 149 L CA 1.362 56.268 54.840 0.111 0.000 0.752 149 L CB -0.560 41.543 42.059 0.075 0.000 0.899 149 L HN 0.169 nan 8.230 nan 0.000 0.433 150 S N 0.147 115.881 115.700 0.057 0.000 2.382 150 S HA -0.145 4.327 4.470 0.003 0.000 0.228 150 S C 1.701 176.293 174.600 -0.013 0.000 1.027 150 S CA 1.253 59.468 58.200 0.025 0.000 0.991 150 S CB -0.225 62.983 63.200 0.014 0.000 0.823 150 S HN 0.442 nan 8.310 nan 0.000 0.469 151 N N 0.704 119.374 118.700 -0.050 0.000 2.573 151 N HA -0.035 4.707 4.740 0.003 0.000 0.187 151 N C -0.000 175.256 175.510 -0.423 0.000 1.107 151 N CA 0.786 53.712 53.050 -0.206 0.000 0.918 151 N CB -0.276 38.069 38.487 -0.237 0.000 0.966 151 N HN 0.609 nan 8.380 nan 0.000 0.448 152 H N -0.637 118.440 119.070 0.011 0.000 2.549 152 H HA 0.366 4.924 4.556 0.003 0.000 0.253 152 H C -0.338 174.996 175.328 0.010 0.000 1.170 152 H CA -0.400 55.654 56.048 0.010 0.000 0.943 152 H CB 0.307 30.076 29.762 0.012 0.000 1.849 152 H HN -0.082 nan 8.280 nan 0.000 0.603 153 R N 0.422 120.956 120.500 0.056 0.000 3.416 153 R HA -0.226 4.115 4.340 0.003 0.000 0.263 153 R C -0.610 175.722 176.300 0.054 0.000 1.053 153 R CA 0.523 56.649 56.100 0.043 0.000 0.705 153 R CB -1.777 28.545 30.300 0.036 0.000 1.124 153 R HN 0.533 nan 8.270 nan 0.000 0.444 154 Q N -0.639 119.200 119.800 0.064 0.000 2.528 154 Q HA 0.620 4.961 4.340 0.003 0.000 0.289 154 Q C -0.237 175.794 176.000 0.051 0.000 1.091 154 Q CA -0.646 55.191 55.803 0.057 0.000 0.797 154 Q CB 2.824 31.603 28.738 0.068 0.000 1.466 154 Q HN 0.286 nan 8.270 nan 0.000 0.436 155 T N -2.404 112.178 114.554 0.048 0.000 2.883 155 T HA 0.612 4.964 4.350 0.003 0.000 0.301 155 T C -2.789 171.946 174.700 0.058 0.000 1.158 155 T CA -1.905 60.224 62.100 0.049 0.000 1.007 155 T CB 1.457 70.350 68.868 0.042 0.000 1.186 155 T HN 0.190 nan 8.240 nan 0.000 0.499 156 P HA 0.268 nan 4.420 nan 0.000 0.271 156 P C -0.342 177.016 177.300 0.097 0.000 1.233 156 P CA -0.589 62.561 63.100 0.085 0.000 0.789 156 P CB 0.271 32.021 31.700 0.083 0.000 0.951 157 V N 1.377 121.373 119.914 0.136 0.000 2.655 157 V HA 0.097 4.219 4.120 0.003 0.000 0.300 157 V C 0.906 177.092 176.094 0.153 0.000 1.044 157 V CA 0.315 62.700 62.300 0.142 0.000 1.095 157 V CB 0.305 32.286 31.823 0.263 0.000 0.952 157 V HN 0.727 nan 8.190 nan 0.000 0.485 158 S N 4.063 119.828 115.700 0.107 0.000 2.646 158 S HA 0.318 4.790 4.470 0.003 0.000 0.276 158 S C 0.689 175.393 174.600 0.174 0.000 1.222 158 S CA -0.406 57.877 58.200 0.138 0.000 1.014 158 S CB 0.761 64.020 63.200 0.099 0.000 0.991 158 S HN 0.644 nan 8.310 nan 0.000 0.533 159 Y N 1.439 121.823 120.300 0.140 0.000 2.114 159 Y HA -0.214 4.338 4.550 0.002 0.000 0.282 159 Y C 1.840 177.799 175.900 0.099 0.000 1.165 159 Y CA 2.524 60.756 58.100 0.220 0.000 1.148 159 Y CB -0.504 38.069 38.460 0.188 0.000 0.972 159 Y HN 0.764 nan 8.280 nan 0.000 0.504 160 D N -0.182 120.313 120.400 0.158 0.000 2.123 160 D HA -0.219 4.423 4.640 0.003 0.000 0.196 160 D C 2.008 178.231 176.300 -0.130 0.000 0.992 160 D CA 1.749 55.767 54.000 0.031 0.000 0.833 160 D CB -0.307 40.540 40.800 0.079 0.000 0.954 160 D HN 0.602 nan 8.370 nan 0.000 0.455 161 Q N 0.179 119.904 119.800 -0.125 0.000 2.119 161 Q HA -0.056 4.286 4.340 0.003 0.000 0.201 161 Q C 2.349 178.125 176.000 -0.374 0.000 0.972 161 Q CA 1.231 56.920 55.803 -0.189 0.000 0.847 161 Q CB -0.229 28.431 28.738 -0.130 0.000 0.903 161 Q HN 0.266 nan 8.270 nan 0.000 0.433 162 G N 0.922 109.401 108.800 -0.536 0.000 2.421 162 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 162 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 162 G C 1.524 175.633 174.900 -1.319 0.000 1.171 162 G CA 0.856 45.275 45.100 -1.136 0.000 0.775 162 G HN 0.413 nan 8.290 nan 0.000 0.543 163 A N 1.303 123.509 122.820 -1.023 0.000 1.908 163 A HA -0.117 4.205 4.320 0.003 0.000 0.218 163 A C 2.280 179.693 177.584 -0.286 0.000 1.181 163 A CA 1.906 53.644 52.037 -0.499 0.000 0.627 163 A CB -0.487 18.353 19.000 -0.267 0.000 0.818 163 A HN 0.355 nan 8.150 nan 0.000 0.445 164 N N -0.933 117.614 118.700 -0.254 0.000 2.166 164 N HA -0.154 4.588 4.740 0.003 0.000 0.186 164 N C 1.621 177.029 175.510 -0.171 0.000 1.019 164 N CA 1.786 54.739 53.050 -0.162 0.000 0.856 164 N CB -0.392 38.017 38.487 -0.130 0.000 0.993 164 N HN 0.524 nan 8.380 nan 0.000 0.426 165 M N 1.331 120.783 119.600 -0.247 0.000 2.175 165 M HA 0.044 4.526 4.480 0.003 0.000 0.264 165 M C 1.883 178.093 176.300 -0.149 0.000 1.063 165 M CA 1.018 56.190 55.300 -0.213 0.000 1.119 165 M CB -0.516 31.901 32.600 -0.305 0.000 1.377 165 M HN 0.124 nan 8.290 nan 0.000 0.415 166 A N -0.190 122.533 122.820 -0.162 0.000 1.908 166 A HA -0.224 4.098 4.320 0.003 0.000 0.218 166 A C 2.305 179.868 177.584 -0.035 0.000 1.181 166 A CA 2.096 54.101 52.037 -0.054 0.000 0.627 166 A CB -0.807 18.197 19.000 0.006 0.000 0.818 166 A HN 0.608 nan 8.150 nan 0.000 0.445 167 K N -0.755 119.615 120.400 -0.052 0.000 2.103 167 K HA -0.159 4.163 4.320 0.003 0.000 0.204 167 K C 2.294 178.874 176.600 -0.034 0.000 1.052 167 K CA 1.400 57.668 56.287 -0.032 0.000 0.945 167 K CB -0.152 32.329 32.500 -0.032 0.000 0.722 167 K HN 0.631 nan 8.250 nan 0.000 0.443 168 Q N 0.902 120.672 119.800 -0.050 0.000 2.170 168 Q HA -0.136 4.205 4.340 0.003 0.000 0.203 168 Q C 1.789 177.769 176.000 -0.033 0.000 0.976 168 Q CA 1.661 57.437 55.803 -0.045 0.000 0.858 168 Q CB -0.068 28.633 28.738 -0.061 0.000 0.907 168 Q HN 0.584 nan 8.270 nan 0.000 0.433 169 I N -4.888 115.665 120.570 -0.028 0.000 3.883 169 I HA 0.425 4.597 4.170 0.003 0.000 0.326 169 I C 0.918 177.033 176.117 -0.004 0.000 1.283 169 I CA 0.506 61.800 61.300 -0.011 0.000 1.161 169 I CB 0.336 38.337 38.000 0.003 0.000 1.012 169 I HN 0.193 nan 8.210 nan 0.000 0.421 170 G N 1.926 110.722 108.800 -0.006 0.000 2.160 170 G HA2 -0.187 3.775 3.960 0.003 0.000 0.244 170 G HA3 -0.187 3.775 3.960 0.003 0.000 0.244 170 G C 0.328 175.232 174.900 0.006 0.000 1.022 170 G CA 0.026 45.125 45.100 -0.002 0.000 0.741 170 G HN 0.924 nan 8.290 nan 0.000 0.508 171 A N -0.286 122.542 122.820 0.012 0.000 2.407 171 A HA 0.837 5.159 4.320 0.003 0.000 0.248 171 A C 1.741 179.336 177.584 0.019 0.000 1.082 171 A CA 0.832 52.883 52.037 0.023 0.000 0.785 171 A CB 0.537 19.563 19.000 0.043 0.000 1.020 171 A HN 1.793 nan 8.150 nan 0.000 0.489 172 A N 1.296 124.124 122.820 0.013 0.000 1.978 172 A HA 0.281 4.603 4.320 0.003 0.000 0.220 172 A C 1.263 178.855 177.584 0.014 0.000 1.170 172 A CA 2.299 54.339 52.037 0.006 0.000 0.636 172 A CB -0.366 18.630 19.000 -0.007 0.000 0.810 172 A HN 1.507 nan 8.150 nan 0.000 0.448 173 T N -4.484 110.085 114.554 0.026 0.000 2.722 173 T HA 0.423 4.775 4.350 0.003 0.000 0.314 173 T C -2.292 172.468 174.700 0.099 0.000 1.675 173 T CA -0.476 61.654 62.100 0.049 0.000 1.003 173 T CB 0.827 69.703 68.868 0.014 0.000 1.602 173 T HN 0.429 nan 8.240 nan 0.000 0.496 174 Y N 2.630 122.913 120.300 -0.029 0.000 2.393 174 Y HA 0.850 5.402 4.550 0.004 0.000 0.341 174 Y C -1.068 174.820 175.900 -0.019 0.000 0.988 174 Y CA -1.366 56.708 58.100 -0.045 0.000 1.078 174 Y CB 1.062 39.450 38.460 -0.120 0.000 1.203 174 Y HN 0.776 nan 8.280 nan 0.000 0.453 175 I N 4.924 125.051 120.570 -0.738 0.000 2.827 175 I HA 0.420 4.592 4.170 0.003 0.000 0.298 175 I C -1.613 174.098 176.117 -0.676 0.000 1.235 175 I CA -0.521 60.437 61.300 -0.571 0.000 1.021 175 I CB 2.193 40.027 38.000 -0.277 0.000 1.259 175 I HN 0.757 nan 8.210 nan 0.000 0.427 176 E N 5.215 125.166 120.200 -0.414 0.000 2.281 176 E HA 0.676 5.027 4.350 0.003 0.000 0.262 176 E C -1.346 175.158 176.600 -0.161 0.000 0.933 176 E CA -0.737 55.496 56.400 -0.277 0.000 0.809 176 E CB 2.453 32.084 29.700 -0.115 0.000 1.242 176 E HN 0.769 nan 8.360 nan 0.000 0.418 177 C N -1.222 118.001 119.300 -0.128 0.000 3.295 177 C HA 0.779 5.241 4.460 0.003 0.000 0.341 177 C C -0.908 174.056 174.990 -0.043 0.000 1.418 177 C CA -0.887 58.087 59.018 -0.074 0.000 1.240 177 C CB 1.253 28.945 27.740 -0.080 0.000 1.562 177 C HN 0.602 nan 8.230 nan 0.000 0.457 178 S N -0.055 115.640 115.700 -0.008 0.000 2.620 178 S HA 0.618 5.090 4.470 0.003 0.000 0.244 178 S C 0.654 175.283 174.600 0.048 0.000 1.192 178 S CA 0.391 58.597 58.200 0.011 0.000 1.148 178 S CB 0.822 64.019 63.200 -0.006 0.000 1.106 178 S HN 2.052 nan 8.310 nan 0.000 0.474 179 A N 4.812 127.699 122.820 0.111 0.000 2.019 179 A HA 0.042 4.364 4.320 0.003 0.000 0.219 179 A C 1.862 179.561 177.584 0.192 0.000 1.164 179 A CA 0.988 53.152 52.037 0.212 0.000 0.644 179 A CB -0.408 18.778 19.000 0.309 0.000 0.805 179 A HN 0.783 nan 8.150 nan 0.000 0.449 180 L N -1.307 119.922 121.223 0.011 0.000 2.068 180 L HA -0.130 4.212 4.340 0.003 0.000 0.204 180 L C 2.431 179.152 176.870 -0.249 0.000 1.076 180 L CA 1.662 56.256 54.840 -0.411 0.000 0.753 180 L CB -0.284 41.519 42.059 -0.426 0.000 0.910 180 L HN 0.508 nan 8.230 nan 0.000 0.439 181 Q N -1.881 117.850 119.800 -0.115 0.000 2.392 181 Q HA 0.062 4.404 4.340 0.003 0.000 0.219 181 Q C 0.369 176.350 176.000 -0.032 0.000 0.895 181 Q CA 0.093 55.850 55.803 -0.077 0.000 0.929 181 Q CB 0.997 29.700 28.738 -0.059 0.000 1.077 181 Q HN 0.192 nan 8.270 nan 0.000 0.532 182 S N 0.332 116.029 115.700 -0.005 0.000 2.746 182 S HA 0.119 4.591 4.470 0.003 0.000 0.273 182 S C 0.152 174.782 174.600 0.049 0.000 1.172 182 S CA -0.512 57.698 58.200 0.017 0.000 1.116 182 S CB 1.240 64.448 63.200 0.013 0.000 1.057 182 S HN 0.279 nan 8.310 nan 0.000 0.483 183 E N 3.777 124.013 120.200 0.060 0.000 2.153 183 E HA -0.160 4.191 4.350 0.003 0.000 0.194 183 E C 1.102 177.772 176.600 0.116 0.000 0.988 183 E CA 1.024 57.482 56.400 0.097 0.000 0.811 183 E CB 0.027 29.776 29.700 0.083 0.000 0.746 183 E HN 0.701 nan 8.360 nan 0.000 0.466 184 N N 0.574 119.324 118.700 0.085 0.000 2.142 184 N HA -0.147 4.595 4.740 0.003 0.000 0.186 184 N C 2.082 177.645 175.510 0.089 0.000 1.023 184 N CA 1.552 54.657 53.050 0.091 0.000 0.852 184 N CB -0.384 38.138 38.487 0.059 0.000 0.998 184 N HN 0.213 nan 8.380 nan 0.000 0.424 185 S N 0.443 116.179 115.700 0.058 0.000 2.400 185 S HA -0.063 4.409 4.470 0.003 0.000 0.232 185 S C 2.186 176.803 174.600 0.030 0.000 1.025 185 S CA 0.912 59.130 58.200 0.030 0.000 0.993 185 S CB -0.658 62.546 63.200 0.007 0.000 0.808 185 S HN 0.032 nan 8.310 nan 0.000 0.478 186 V N 2.204 122.169 119.914 0.085 0.000 2.323 186 V HA -0.051 4.071 4.120 0.003 0.000 0.244 186 V C 2.920 179.120 176.094 0.177 0.000 1.041 186 V CA 1.787 64.162 62.300 0.124 0.000 1.025 186 V CB -0.697 31.259 31.823 0.221 0.000 0.656 186 V HN 0.456 nan 8.190 nan 0.000 0.451 187 R N -0.045 120.616 120.500 0.268 0.000 2.120 187 R HA -0.155 4.187 4.340 0.003 0.000 0.234 187 R C 2.020 178.444 176.300 0.207 0.000 1.123 187 R CA 1.529 57.850 56.100 0.368 0.000 0.975 187 R CB -0.421 30.139 30.300 0.432 0.000 0.866 187 R HN 0.524 nan 8.270 nan 0.000 0.446 188 D N 0.812 121.291 120.400 0.132 0.000 2.144 188 D HA -0.129 4.513 4.640 0.003 0.000 0.199 188 D C 1.897 178.169 176.300 -0.047 0.000 0.984 188 D CA 1.033 55.096 54.000 0.104 0.000 0.834 188 D CB -0.083 40.757 40.800 0.066 0.000 0.955 188 D HN 0.229 nan 8.370 nan 0.000 0.465 189 I N 0.003 120.458 120.570 -0.191 0.000 2.163 189 I HA -0.277 3.895 4.170 0.003 0.000 0.243 189 I C 2.054 177.805 176.117 -0.609 0.000 1.085 189 I CA 1.022 62.068 61.300 -0.424 0.000 1.347 189 I CB -0.277 37.366 38.000 -0.594 0.000 1.044 189 I HN -0.082 nan 8.210 nan 0.000 0.408 190 F N -0.402 119.252 119.950 -0.494 0.000 2.407 190 F HA -0.170 4.358 4.527 0.002 0.000 0.299 190 F C 2.567 177.925 175.800 -0.737 0.000 1.097 190 F CA 1.202 58.776 58.000 -0.711 0.000 1.422 190 F CB -0.602 37.621 39.000 -1.295 0.000 1.067 190 F HN 0.145 nan 8.300 nan 0.000 0.539 191 H N 0.161 118.865 119.070 -0.610 0.000 2.321 191 H HA -0.116 4.441 4.556 0.001 0.000 0.300 191 H C 2.144 177.355 175.328 -0.194 0.000 1.087 191 H CA 1.920 57.706 56.048 -0.438 0.000 1.319 191 H CB -0.519 29.287 29.762 0.072 0.000 1.379 191 H HN 0.040 nan 8.280 nan 0.000 0.501 192 V N 0.878 120.629 119.914 -0.271 0.000 2.307 192 V HA -0.202 3.920 4.120 0.003 0.000 0.245 192 V C 2.832 178.794 176.094 -0.220 0.000 1.045 192 V CA 1.595 63.727 62.300 -0.279 0.000 1.024 192 V CB -1.355 30.346 31.823 -0.205 0.000 0.651 192 V HN 0.668 nan 8.190 nan 0.000 0.449 193 A N -0.025 122.651 122.820 -0.241 0.000 1.883 193 A HA -0.270 4.052 4.320 0.003 0.000 0.217 193 A C 2.406 179.926 177.584 -0.107 0.000 1.186 193 A CA 2.737 54.667 52.037 -0.179 0.000 0.624 193 A CB -1.127 17.736 19.000 -0.228 0.000 0.822 193 A HN 0.507 nan 8.150 nan 0.000 0.444 194 T N 0.172 114.656 114.554 -0.116 0.000 2.684 194 T HA -0.132 4.220 4.350 0.003 0.000 0.267 194 T C 1.742 176.437 174.700 -0.009 0.000 1.036 194 T CA 1.623 63.706 62.100 -0.029 0.000 1.148 194 T CB -0.358 68.511 68.868 0.002 0.000 0.863 194 T HN 0.221 nan 8.240 nan 0.000 0.436 195 L N 1.167 122.355 121.223 -0.057 0.000 2.046 195 L HA 0.036 4.378 4.340 0.003 0.000 0.208 195 L C 2.783 179.631 176.870 -0.037 0.000 1.077 195 L CA 1.505 56.316 54.840 -0.049 0.000 0.747 195 L CB -1.088 40.893 42.059 -0.129 0.000 0.896 195 L HN 0.249 nan 8.230 nan 0.000 0.432 196 A N -1.997 120.791 122.820 -0.054 0.000 2.070 196 A HA -0.197 4.125 4.320 0.003 0.000 0.220 196 A C 2.319 179.897 177.584 -0.010 0.000 1.159 196 A CA 1.819 53.835 52.037 -0.035 0.000 0.656 196 A CB -0.955 18.017 19.000 -0.046 0.000 0.800 196 A HN 0.558 nan 8.150 nan 0.000 0.453 197 C N -2.264 117.036 119.300 -0.000 0.000 2.525 197 C HA 0.094 4.555 4.460 0.003 0.000 0.291 197 C C 2.567 177.574 174.990 0.028 0.000 1.351 197 C CA 0.466 59.495 59.018 0.020 0.000 1.771 197 C CB -0.788 26.971 27.740 0.033 0.000 2.177 197 C HN 0.420 nan 8.230 nan 0.000 0.510 198 V N 3.402 123.336 119.914 0.033 0.000 2.370 198 V HA -0.170 3.952 4.120 0.003 0.000 0.252 198 V C 0.880 176.993 176.094 0.032 0.000 1.068 198 V CA 2.033 64.358 62.300 0.042 0.000 1.061 198 V CB -0.672 31.183 31.823 0.052 0.000 0.656 198 V HN 0.760 nan 8.190 nan 0.000 0.455 199 N N 0.009 118.722 118.700 0.022 0.000 2.976 199 N HA 0.335 5.077 4.740 0.003 0.000 0.255 199 N C -0.297 175.222 175.510 0.014 0.000 1.312 199 N CA -0.032 53.029 53.050 0.018 0.000 0.897 199 N CB 0.839 39.335 38.487 0.015 0.000 1.184 199 N HN 0.421 nan 8.380 nan 0.000 0.497 200 K N 0.000 120.410 120.400 0.017 0.000 2.780 200 K HA 0.000 4.322 4.320 0.003 0.000 0.191 200 K CA 0.000 56.296 56.287 0.015 0.000 0.838 200 K CB 0.000 32.511 32.500 0.019 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543