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 3dif_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVITQSPKF MSTSVGDRVS ITcKASQDVS TAVAWFQQKP GQSPKLLIYS DATA SEQUENCE ASYRYTGVPD RFTGSGSGTD FTFTISSVQA EDLAVYYcQQ HYSTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 I N 3.534 124.104 120.570 0.001 0.000 2.421 2 I HA 0.155 4.345 4.170 0.034 0.000 0.291 2 I C 0.760 176.888 176.117 0.019 0.000 1.089 2 I CA -0.546 60.769 61.300 0.024 0.000 1.354 2 I CB 1.032 39.062 38.000 0.049 0.000 1.413 2 I HN 0.309 nan 8.210 nan 0.000 0.513 3 V N 8.798 128.727 119.914 0.026 0.000 2.583 3 V HA 0.403 4.544 4.120 0.034 0.000 0.287 3 V C -0.070 176.046 176.094 0.037 0.000 1.051 3 V CA -0.136 62.181 62.300 0.029 0.000 1.010 3 V CB 1.198 33.038 31.823 0.029 0.000 0.988 3 V HN 0.514 nan 8.190 nan 0.000 0.478 4 I N 6.278 126.871 120.570 0.038 0.000 2.389 4 I HA 0.362 4.553 4.170 0.034 0.000 0.288 4 I C 0.057 176.207 176.117 0.055 0.000 0.999 4 I CA -0.440 60.885 61.300 0.042 0.000 1.129 4 I CB 2.172 40.179 38.000 0.012 0.000 1.288 4 I HN 0.804 nan 8.210 nan 0.000 0.444 5 T N 2.751 117.343 114.554 0.064 0.000 2.743 5 T HA 0.383 4.753 4.350 0.034 0.000 0.292 5 T C -0.519 174.231 174.700 0.083 0.000 0.972 5 T CA -0.680 61.459 62.100 0.064 0.000 0.967 5 T CB 1.518 70.421 68.868 0.058 0.000 0.926 5 T HN 0.580 nan 8.240 nan 0.000 0.459 6 Q N 2.289 122.136 119.800 0.077 0.000 2.282 6 Q HA 0.573 4.934 4.340 0.034 0.000 0.260 6 Q C -0.967 175.079 176.000 0.076 0.000 0.964 6 Q CA -0.658 55.210 55.803 0.107 0.000 0.880 6 Q CB 1.549 30.352 28.738 0.107 0.000 1.286 6 Q HN 0.822 nan 8.270 nan 0.000 0.445 7 S N 4.061 119.824 115.700 0.105 0.000 2.541 7 S HA 0.699 5.190 4.470 0.034 0.000 0.280 7 S C -2.685 171.960 174.600 0.075 0.000 1.112 7 S CA -1.501 56.739 58.200 0.066 0.000 0.925 7 S CB 1.538 64.778 63.200 0.067 0.000 1.067 7 S HN 0.510 nan 8.310 nan 0.000 0.479 8 P HA 0.439 nan 4.420 nan 0.000 0.282 8 P C -0.019 177.241 177.300 -0.067 0.000 1.287 8 P CA -0.477 62.629 63.100 0.010 0.000 0.792 8 P CB 0.834 32.555 31.700 0.036 0.000 1.163 9 K N -1.201 119.098 120.400 -0.168 0.000 2.137 9 K HA 0.123 4.463 4.320 0.034 0.000 0.202 9 K C 0.114 176.267 176.600 -0.745 0.000 1.052 9 K CA 1.224 57.213 56.287 -0.496 0.000 0.961 9 K CB -0.098 32.016 32.500 -0.644 0.000 0.741 9 K HN 0.366 nan 8.250 nan 0.000 0.452 10 F N -0.374 119.599 119.950 0.038 0.000 2.588 10 F HA 0.507 5.047 4.527 0.021 0.000 0.314 10 F C -0.366 175.464 175.800 0.050 0.000 1.069 10 F CA -0.992 57.034 58.000 0.043 0.000 0.931 10 F CB 1.703 40.721 39.000 0.029 0.000 1.260 10 F HN -0.268 nan 8.300 nan 0.000 0.465 11 M N 1.893 121.647 119.600 0.257 0.000 2.365 11 M HA 0.438 4.938 4.480 0.034 0.000 0.287 11 M C -1.643 174.754 176.300 0.160 0.000 1.154 11 M CA -0.298 55.101 55.300 0.165 0.000 0.941 11 M CB 2.187 34.858 32.600 0.119 0.000 1.704 11 M HN 0.570 nan 8.290 nan 0.000 0.479 12 S N 2.216 117.995 115.700 0.132 0.000 2.498 12 S HA 0.756 5.246 4.470 0.034 0.000 0.317 12 S C -1.079 173.584 174.600 0.105 0.000 1.090 12 S CA -0.273 58.008 58.200 0.136 0.000 1.089 12 S CB 1.410 64.695 63.200 0.141 0.000 0.997 12 S HN 0.773 nan 8.310 nan 0.000 0.470 13 T N 2.630 117.241 114.554 0.095 0.000 2.933 13 T HA 0.593 4.963 4.350 0.034 0.000 0.305 13 T C -0.480 174.245 174.700 0.042 0.000 1.092 13 T CA -0.560 61.575 62.100 0.059 0.000 1.008 13 T CB 1.241 70.134 68.868 0.043 0.000 1.102 13 T HN 0.739 nan 8.240 nan 0.000 0.469 14 S N 2.687 118.399 115.700 0.021 0.000 2.601 14 S HA 0.566 5.056 4.470 0.034 0.000 0.271 14 S C 0.268 174.861 174.600 -0.012 0.000 1.305 14 S CA -0.800 57.398 58.200 -0.003 0.000 1.022 14 S CB 0.896 64.092 63.200 -0.005 0.000 0.940 14 S HN 0.673 nan 8.310 nan 0.000 0.525 15 V N 2.791 122.691 119.914 -0.024 0.000 2.509 15 V HA 0.431 4.571 4.120 0.034 0.000 0.297 15 V C 1.588 177.664 176.094 -0.030 0.000 1.014 15 V CA 1.646 63.931 62.300 -0.026 0.000 1.127 15 V CB -0.404 31.400 31.823 -0.031 0.000 0.925 15 V HN 1.425 nan 8.190 nan 0.000 0.480 16 G N 4.109 112.887 108.800 -0.037 0.000 2.253 16 G HA2 -0.164 3.816 3.960 0.034 0.000 0.209 16 G HA3 -0.164 3.816 3.960 0.034 0.000 0.209 16 G C -0.069 174.803 174.900 -0.047 0.000 0.997 16 G CA -0.045 45.029 45.100 -0.044 0.000 0.640 16 G HN 0.650 nan 8.290 nan 0.000 0.496 17 D N 0.173 120.550 120.400 -0.038 0.000 2.354 17 D HA 0.577 5.238 4.640 0.034 0.000 0.247 17 D C 0.715 176.982 176.300 -0.054 0.000 1.138 17 D CA -0.212 53.766 54.000 -0.037 0.000 0.958 17 D CB 0.680 41.468 40.800 -0.020 0.000 1.144 17 D HN 0.359 nan 8.370 nan 0.000 0.458 18 R N 0.297 120.763 120.500 -0.057 0.000 2.428 18 R HA 0.570 4.930 4.340 0.034 0.000 0.294 18 R C -1.135 175.126 176.300 -0.065 0.000 1.000 18 R CA -0.697 55.357 56.100 -0.077 0.000 0.960 18 R CB 0.801 31.053 30.300 -0.080 0.000 1.076 18 R HN 0.310 nan 8.270 nan 0.000 0.475 19 V N -0.147 119.716 119.914 -0.085 0.000 2.760 19 V HA 0.634 4.775 4.120 0.034 0.000 0.309 19 V C -0.925 175.111 176.094 -0.097 0.000 1.077 19 V CA -0.769 61.490 62.300 -0.067 0.000 0.910 19 V CB 2.192 33.988 31.823 -0.046 0.000 1.008 19 V HN 0.703 nan 8.190 nan 0.000 0.424 20 S N 5.023 120.684 115.700 -0.066 0.000 2.502 20 S HA 0.783 5.273 4.470 0.034 0.000 0.304 20 S C -0.469 174.118 174.600 -0.020 0.000 1.097 20 S CA -0.517 57.641 58.200 -0.071 0.000 1.045 20 S CB 1.382 64.547 63.200 -0.059 0.000 1.019 20 S HN 0.742 nan 8.310 nan 0.000 0.481 21 I N 2.845 123.406 120.570 -0.016 0.000 2.412 21 I HA 0.441 4.631 4.170 0.034 0.000 0.296 21 I C 0.432 176.632 176.117 0.139 0.000 0.987 21 I CA -0.616 60.716 61.300 0.053 0.000 1.180 21 I CB 1.932 39.954 38.000 0.036 0.000 1.340 21 I HN 0.598 nan 8.210 nan 0.000 0.455 22 T N 1.587 116.268 114.554 0.212 0.000 2.888 22 T HA 0.513 4.883 4.350 0.034 0.000 0.284 22 T C -0.714 174.214 174.700 0.379 0.000 1.017 22 T CA -0.756 61.512 62.100 0.280 0.000 1.022 22 T CB 1.787 70.755 68.868 0.167 0.000 1.013 22 T HN 0.704 nan 8.240 nan 0.000 0.465 23 c N 3.422 122.283 118.600 0.435 0.000 2.381 23 c HA 0.676 5.266 4.570 0.034 0.000 0.328 23 c C -0.454 173.823 174.090 0.312 0.000 1.190 23 c CA -0.700 55.831 56.329 0.337 0.000 1.369 23 c CB 0.024 42.678 42.510 0.241 0.000 2.029 23 c HN 1.074 nan 8.230 nan 0.000 0.448 24 K N 4.137 124.660 120.400 0.204 0.000 2.182 24 K HA 0.764 5.105 4.320 0.034 0.000 0.262 24 K C -0.414 176.279 176.600 0.155 0.000 0.957 24 K CA -0.137 56.256 56.287 0.177 0.000 0.842 24 K CB 1.726 34.293 32.500 0.112 0.000 1.099 24 K HN 0.848 nan 8.250 nan 0.000 0.438 25 A N 1.730 124.658 122.820 0.180 0.000 2.324 25 A HA 0.270 4.610 4.320 0.034 0.000 0.330 25 A C 0.872 178.511 177.584 0.092 0.000 1.165 25 A CA -0.455 51.663 52.037 0.137 0.000 0.813 25 A CB 1.093 20.207 19.000 0.190 0.000 1.197 25 A HN 0.859 nan 8.150 nan 0.000 0.484 26 S N 1.255 116.997 115.700 0.069 0.000 2.447 26 S HA 0.015 4.506 4.470 0.034 0.000 0.233 26 S C 0.599 175.228 174.600 0.049 0.000 1.006 26 S CA 1.094 59.325 58.200 0.052 0.000 0.957 26 S CB -0.221 63.005 63.200 0.042 0.000 0.773 26 S HN 0.751 nan 8.310 nan 0.000 0.507 27 Q N 0.249 120.084 119.800 0.059 0.000 2.553 27 Q HA 0.472 4.832 4.340 0.034 0.000 0.293 27 Q C -1.707 174.319 176.000 0.044 0.000 1.038 27 Q CA -0.843 54.990 55.803 0.051 0.000 0.777 27 Q CB 0.880 29.654 28.738 0.061 0.000 1.487 27 Q HN 0.165 nan 8.270 nan 0.000 0.426 28 D N 0.410 120.813 120.400 0.005 0.000 2.472 28 D HA 0.075 4.735 4.640 0.034 0.000 0.248 28 D C 0.103 176.273 176.300 -0.215 0.000 1.174 28 D CA 0.234 54.194 54.000 -0.067 0.000 0.883 28 D CB 0.822 41.572 40.800 -0.084 0.000 1.149 28 D HN 0.393 nan 8.370 nan 0.000 0.488 29 V N 0.781 120.583 119.914 -0.186 0.000 3.070 29 V HA 0.323 4.463 4.120 0.034 0.000 0.345 29 V C 0.975 176.851 176.094 -0.363 0.000 1.403 29 V CA 0.126 62.194 62.300 -0.386 0.000 1.155 29 V CB -0.822 30.996 31.823 -0.008 0.000 1.140 29 V HN 0.622 nan 8.190 nan 0.000 0.505 30 S N 2.313 117.822 115.700 -0.318 0.000 4.054 30 S HA -0.312 4.178 4.470 0.034 0.000 0.618 30 S C 1.247 175.946 174.600 0.166 0.000 2.026 30 S CA 2.595 60.738 58.200 -0.095 0.000 4.205 30 S CB -1.658 61.466 63.200 -0.127 0.000 0.233 30 S HN 1.512 nan 8.310 nan 0.000 0.612 31 T N -1.347 113.303 114.554 0.160 0.000 3.215 31 T HA 0.655 5.025 4.350 0.034 0.000 0.271 31 T C 0.175 174.949 174.700 0.123 0.000 1.012 31 T CA 0.522 62.763 62.100 0.236 0.000 0.899 31 T CB 0.427 69.411 68.868 0.194 0.000 1.089 31 T HN 0.992 nan 8.240 nan 0.000 0.552 32 A N 1.347 124.207 122.820 0.065 0.000 3.117 32 A HA 0.608 4.948 4.320 0.034 0.000 0.255 32 A C 0.140 177.648 177.584 -0.127 0.000 1.583 32 A CA -0.375 51.675 52.037 0.022 0.000 1.234 32 A CB -0.641 18.449 19.000 0.150 0.000 1.076 32 A HN 0.442 nan 8.150 nan 0.000 0.653 33 V N 0.358 120.131 119.914 -0.234 0.000 2.540 33 V HA 0.719 4.859 4.120 0.034 0.000 0.302 33 V C 0.286 176.215 176.094 -0.276 0.000 1.035 33 V CA -0.308 61.733 62.300 -0.432 0.000 0.873 33 V CB 1.570 32.814 31.823 -0.965 0.000 0.992 33 V HN 0.663 nan 8.190 nan 0.000 0.428 34 A N 3.903 126.528 122.820 -0.325 0.000 2.355 34 A HA 0.872 5.213 4.320 0.034 0.000 0.324 34 A C -1.680 175.633 177.584 -0.452 0.000 1.117 34 A CA -0.555 51.308 52.037 -0.290 0.000 0.785 34 A CB 1.032 19.859 19.000 -0.288 0.000 1.254 34 A HN 0.816 nan 8.150 nan 0.000 0.453 35 W N 0.898 122.022 121.300 -0.293 0.000 2.529 35 W HA 0.663 5.340 4.660 0.027 0.000 0.321 35 W C -1.129 175.126 176.519 -0.441 0.000 1.047 35 W CA -0.098 57.101 57.345 -0.244 0.000 1.216 35 W CB 1.617 30.974 29.460 -0.172 0.000 1.357 35 W HN 0.499 nan 8.180 nan 0.000 0.489 36 F N 1.941 122.018 119.950 0.211 0.000 2.508 36 F HA 0.373 4.920 4.527 0.035 0.000 0.325 36 F C 0.146 175.973 175.800 0.044 0.000 1.090 36 F CA -1.157 56.914 58.000 0.118 0.000 0.945 36 F CB 1.949 41.025 39.000 0.127 0.000 1.156 36 F HN 0.157 nan 8.300 nan 0.000 0.463 37 Q N 3.268 123.120 119.800 0.087 0.000 2.331 37 Q HA 0.354 4.715 4.340 0.034 0.000 0.267 37 Q C -1.459 174.479 176.000 -0.104 0.000 1.006 37 Q CA -0.713 54.950 55.803 -0.233 0.000 0.818 37 Q CB 1.883 30.434 28.738 -0.312 0.000 1.276 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 Q N 4.083 123.804 119.800 -0.132 0.000 2.320 38 Q HA 0.343 4.703 4.340 0.034 0.000 0.268 38 Q C -1.346 174.615 176.000 -0.065 0.000 1.023 38 Q CA -0.516 55.264 55.803 -0.038 0.000 0.744 38 Q CB 1.308 30.080 28.738 0.056 0.000 1.246 38 Q HN 0.501 nan 8.270 nan 0.000 0.462 39 K N 3.780 124.154 120.400 -0.044 0.000 2.118 39 K HA 0.413 4.753 4.320 0.034 0.000 0.264 39 K C -2.439 174.162 176.600 0.002 0.000 1.000 39 K CA -1.891 54.384 56.287 -0.020 0.000 0.929 39 K CB 0.590 33.088 32.500 -0.004 0.000 1.021 39 K HN 0.426 nan 8.250 nan 0.000 0.463 40 P HA -0.108 nan 4.420 nan 0.000 0.261 40 P C 0.504 177.812 177.300 0.014 0.000 1.173 40 P CA 1.095 64.208 63.100 0.022 0.000 0.760 40 P CB 0.272 31.990 31.700 0.029 0.000 0.783 41 G N 1.708 110.516 108.800 0.012 0.000 2.168 41 G HA2 -0.264 3.717 3.960 0.034 0.000 0.263 41 G HA3 -0.264 3.717 3.960 0.034 0.000 0.263 41 G C 0.003 174.903 174.900 -0.001 0.000 0.977 41 G CA -0.036 45.067 45.100 0.006 0.000 0.659 41 G HN 0.587 nan 8.290 nan 0.000 0.533 42 Q N -0.195 119.603 119.800 -0.004 0.000 2.416 42 Q HA 0.658 5.019 4.340 0.034 0.000 0.279 42 Q C 0.409 176.396 176.000 -0.021 0.000 1.101 42 Q CA -0.230 55.569 55.803 -0.007 0.000 0.830 42 Q CB 1.793 30.532 28.738 0.001 0.000 1.402 42 Q HN 0.560 nan 8.270 nan 0.000 0.445 43 S N 0.360 116.046 115.700 -0.023 0.000 2.603 43 S HA 0.437 4.927 4.470 0.034 0.000 0.268 43 S C -2.374 172.206 174.600 -0.034 0.000 1.317 43 S CA -1.119 57.054 58.200 -0.045 0.000 1.012 43 S CB 0.273 63.450 63.200 -0.039 0.000 0.926 43 S HN 0.253 nan 8.310 nan 0.000 0.539 44 P HA 0.205 nan 4.420 nan 0.000 0.267 44 P C -0.819 176.541 177.300 0.099 0.000 1.200 44 P CA -0.109 62.980 63.100 -0.018 0.000 0.772 44 P CB 0.320 31.906 31.700 -0.190 0.000 0.855 45 K N 2.378 122.881 120.400 0.171 0.000 2.376 45 K HA 0.370 4.710 4.320 0.034 0.000 0.257 45 K C -1.023 175.688 176.600 0.185 0.000 0.939 45 K CA -0.990 55.394 56.287 0.160 0.000 0.809 45 K CB 0.762 33.310 32.500 0.081 0.000 1.121 45 K HN 0.243 nan 8.250 nan 0.000 0.425 46 L N 6.190 127.470 121.223 0.095 0.000 2.418 46 L HA 0.149 4.509 4.340 0.034 0.000 0.274 46 L C -0.097 176.725 176.870 -0.081 0.000 1.135 46 L CA 0.620 55.316 54.840 -0.239 0.000 0.870 46 L CB 0.338 42.112 42.059 -0.475 0.000 1.154 46 L HN 0.852 nan 8.230 nan 0.000 0.462 47 L N 5.109 126.285 121.223 -0.078 0.000 2.435 47 L HA 0.314 4.674 4.340 0.034 0.000 0.195 47 L C -0.018 176.984 176.870 0.220 0.000 1.072 47 L CA -0.047 54.852 54.840 0.098 0.000 0.833 47 L CB 0.110 42.193 42.059 0.040 0.000 1.081 47 L HN 0.414 nan 8.230 nan 0.000 0.485 48 I N 0.115 120.807 120.570 0.203 0.000 2.465 48 I HA 0.294 4.484 4.170 0.034 0.000 0.291 48 I C -0.858 175.367 176.117 0.180 0.000 1.014 48 I CA -0.661 60.793 61.300 0.256 0.000 1.093 48 I CB 1.444 39.689 38.000 0.408 0.000 1.267 48 I HN 0.057 nan 8.210 nan 0.000 0.431 49 Y N 1.484 121.843 120.300 0.098 0.000 2.602 49 Y HA 0.603 5.173 4.550 0.032 0.000 0.342 49 Y C 0.755 176.723 175.900 0.114 0.000 1.029 49 Y CA -1.443 56.658 58.100 0.002 0.000 1.080 49 Y CB 1.265 39.673 38.460 -0.086 0.000 1.284 49 Y HN 0.557 nan 8.280 nan 0.000 0.485 50 S N 0.286 116.053 115.700 0.112 0.000 3.581 50 S HA -0.129 4.361 4.470 0.034 0.000 0.354 50 S C 0.959 175.662 174.600 0.171 0.000 1.059 50 S CA 1.445 59.699 58.200 0.090 0.000 1.060 50 S CB -1.899 61.286 63.200 -0.024 0.000 0.908 50 S HN 2.175 nan 8.310 nan 0.000 0.475 51 A N -0.951 121.963 122.820 0.156 0.000 1.693 51 A HA -0.357 3.983 4.320 0.034 0.000 0.227 51 A C 1.699 179.447 177.584 0.274 0.000 0.457 51 A CA 2.469 54.669 52.037 0.273 0.000 1.106 51 A CB -2.283 16.932 19.000 0.358 0.000 1.453 51 A HN 2.059 nan 8.150 nan 0.000 0.714 52 S N -2.685 113.119 115.700 0.173 0.000 2.733 52 S HA 0.525 5.016 4.470 0.034 0.000 0.247 52 S C 0.084 174.592 174.600 -0.154 0.000 1.043 52 S CA 0.248 58.459 58.200 0.018 0.000 1.066 52 S CB 0.054 63.219 63.200 -0.059 0.000 1.045 52 S HN 0.745 nan 8.310 nan 0.000 0.586 53 Y N 2.827 122.976 120.300 -0.252 0.000 2.327 53 Y HA 0.493 5.063 4.550 0.033 0.000 0.336 53 Y C 0.670 176.334 175.900 -0.395 0.000 1.035 53 Y CA -0.923 56.908 58.100 -0.449 0.000 1.165 53 Y CB 0.802 38.703 38.460 -0.932 0.000 1.181 53 Y HN 0.127 nan 8.280 nan 0.000 0.494 54 R N 3.447 123.934 120.500 -0.021 0.000 2.347 54 R HA 0.084 4.445 4.340 0.034 0.000 0.304 54 R C -0.777 175.725 176.300 0.337 0.000 1.072 54 R CA -0.361 55.824 56.100 0.141 0.000 0.980 54 R CB 0.268 30.631 30.300 0.106 0.000 0.986 54 R HN 0.704 nan 8.270 nan 0.000 0.448 55 Y N 2.684 123.168 120.300 0.306 0.000 2.296 55 Y HA 0.051 4.621 4.550 0.034 0.000 0.343 55 Y C 0.101 176.127 175.900 0.210 0.000 1.292 55 Y CA 0.153 58.470 58.100 0.361 0.000 1.490 55 Y CB 0.804 39.411 38.460 0.245 0.000 1.359 55 Y HN 0.620 nan 8.280 nan 0.000 0.599 56 T N 3.099 117.285 114.554 -0.614 0.000 2.871 56 T HA 0.325 4.696 4.350 0.034 0.000 0.296 56 T C 0.993 175.564 174.700 -0.215 0.000 0.998 56 T CA 1.266 63.111 62.100 -0.424 0.000 1.162 56 T CB -0.334 68.186 68.868 -0.580 0.000 0.947 56 T HN 1.104 nan 8.240 nan 0.000 0.536 57 G N 1.912 110.674 108.800 -0.062 0.000 2.205 57 G HA2 -0.268 3.712 3.960 0.034 0.000 0.261 57 G HA3 -0.268 3.712 3.960 0.034 0.000 0.261 57 G C 0.359 175.309 174.900 0.084 0.000 0.980 57 G CA 0.112 45.216 45.100 0.007 0.000 0.632 57 G HN 1.357 nan 8.290 nan 0.000 0.533 58 V N 0.234 120.228 119.914 0.132 0.000 2.614 58 V HA 0.706 4.846 4.120 0.034 0.000 0.291 58 V C -1.303 174.937 176.094 0.243 0.000 1.049 58 V CA -1.682 60.759 62.300 0.236 0.000 1.038 58 V CB 0.934 32.925 31.823 0.280 0.000 0.980 58 V HN 0.107 nan 8.190 nan 0.000 0.481 59 P HA 0.199 nan 4.420 nan 0.000 0.269 59 P C -0.180 177.166 177.300 0.075 0.000 1.217 59 P CA 0.019 63.198 63.100 0.133 0.000 0.783 59 P CB 0.421 32.146 31.700 0.042 0.000 0.898 60 D N 0.394 120.782 120.400 -0.020 0.000 2.371 60 D HA -0.077 4.583 4.640 0.034 0.000 0.221 60 D C 1.753 177.973 176.300 -0.133 0.000 0.986 60 D CA 0.604 54.574 54.000 -0.051 0.000 0.899 60 D CB -0.188 40.581 40.800 -0.052 0.000 0.902 60 D HN 0.469 nan 8.370 nan 0.000 0.530 61 R N -0.237 120.112 120.500 -0.252 0.000 2.193 61 R HA -0.009 4.351 4.340 0.034 0.000 0.213 61 R C 0.125 176.159 176.300 -0.444 0.000 1.055 61 R CA 0.359 56.232 56.100 -0.378 0.000 0.995 61 R CB -0.403 29.602 30.300 -0.492 0.000 0.893 61 R HN -0.044 nan 8.270 nan 0.000 0.459 62 F N 2.646 122.501 119.950 -0.158 0.000 2.420 62 F HA 0.288 4.837 4.527 0.035 0.000 0.352 62 F C 0.647 176.252 175.800 -0.325 0.000 1.108 62 F CA -0.257 57.566 58.000 -0.294 0.000 1.162 62 F CB 1.477 40.454 39.000 -0.039 0.000 1.118 62 F HN 0.034 nan 8.300 nan 0.000 0.510 63 T N -0.116 114.213 114.554 -0.375 0.000 2.896 63 T HA 0.893 5.264 4.350 0.034 0.000 0.297 63 T C -0.461 174.014 174.700 -0.375 0.000 1.108 63 T CA -1.005 60.928 62.100 -0.278 0.000 1.004 63 T CB 1.867 70.601 68.868 -0.223 0.000 1.159 63 T HN 0.820 nan 8.240 nan 0.000 0.499 64 G N 0.232 108.954 108.800 -0.130 0.000 2.620 64 G HA2 0.696 4.677 3.960 0.034 0.000 0.301 64 G HA3 0.696 4.677 3.960 0.034 0.000 0.301 64 G C -0.953 173.987 174.900 0.066 0.000 1.347 64 G CA -0.699 44.403 45.100 0.004 0.000 0.971 64 G HN 1.380 nan 8.290 nan 0.000 0.488 65 S N -0.848 114.940 115.700 0.146 0.000 2.579 65 S HA 0.966 5.456 4.470 0.034 0.000 0.272 65 S C -0.231 174.496 174.600 0.211 0.000 1.141 65 S CA -0.240 58.036 58.200 0.127 0.000 0.843 65 S CB 1.918 65.133 63.200 0.025 0.000 1.122 65 S HN 2.546 nan 8.310 nan 0.000 0.468 66 G N -0.160 108.715 108.800 0.126 0.000 2.326 66 G HA2 0.457 4.438 3.960 0.034 0.000 0.413 66 G HA3 0.457 4.438 3.960 0.034 0.000 0.413 66 G C -0.985 173.851 174.900 -0.105 0.000 1.444 66 G CA -0.106 44.956 45.100 -0.062 0.000 1.002 66 G HN 1.850 nan 8.290 nan 0.000 0.649 67 S N -0.492 114.959 115.700 -0.414 0.000 2.533 67 S HA 0.861 5.351 4.470 0.034 0.000 0.271 67 S C 1.022 175.390 174.600 -0.387 0.000 1.143 67 S CA 1.196 59.260 58.200 -0.226 0.000 0.891 67 S CB 1.209 64.360 63.200 -0.082 0.000 1.105 67 S HN 2.965 nan 8.310 nan 0.000 0.468 68 G N 3.189 111.907 108.800 -0.137 0.000 4.026 68 G HA2 -0.360 3.620 3.960 0.034 0.000 0.309 68 G HA3 -0.360 3.620 3.960 0.034 0.000 0.309 68 G C 0.935 175.815 174.900 -0.033 0.000 1.411 68 G CA 1.480 46.523 45.100 -0.095 0.000 1.037 68 G HN 1.993 nan 8.290 nan 0.000 0.687 69 T N -2.455 111.993 114.554 -0.176 0.000 2.955 69 T HA 0.444 4.814 4.350 0.034 0.000 0.251 69 T C 0.029 174.670 174.700 -0.099 0.000 1.002 69 T CA 1.067 63.157 62.100 -0.018 0.000 0.970 69 T CB 0.809 69.675 68.868 -0.005 0.000 1.091 69 T HN 0.417 nan 8.240 nan 0.000 0.495 70 D N 0.994 121.133 120.400 -0.434 0.000 2.308 70 D HA 0.643 5.304 4.640 0.034 0.000 0.242 70 D C -1.369 174.581 176.300 -0.584 0.000 1.059 70 D CA -0.402 53.421 54.000 -0.296 0.000 0.830 70 D CB 1.204 41.905 40.800 -0.165 0.000 1.161 70 D HN 0.233 nan 8.370 nan 0.000 0.494 71 F N 0.258 120.300 119.950 0.153 0.000 2.565 71 F HA 0.501 5.049 4.527 0.035 0.000 0.313 71 F C 0.401 176.413 175.800 0.354 0.000 1.091 71 F CA -0.670 57.482 58.000 0.253 0.000 0.915 71 F CB 2.317 41.482 39.000 0.274 0.000 1.208 71 F HN -0.074 nan 8.300 nan 0.000 0.453 72 T N 2.463 117.296 114.554 0.465 0.000 2.876 72 T HA 0.534 4.904 4.350 0.034 0.000 0.289 72 T C -1.768 172.968 174.700 0.061 0.000 1.014 72 T CA -0.583 61.668 62.100 0.251 0.000 0.986 72 T CB 1.664 70.583 68.868 0.085 0.000 1.021 72 T HN 0.413 nan 8.240 nan 0.000 0.458 73 F N 2.081 121.732 119.950 -0.497 0.000 2.529 73 F HA 0.630 5.180 4.527 0.039 0.000 0.320 73 F C -0.649 174.867 175.800 -0.474 0.000 1.118 73 F CA -0.275 57.206 58.000 -0.865 0.000 0.915 73 F CB 1.697 39.517 39.000 -1.967 0.000 1.161 73 F HN 0.493 nan 8.300 nan 0.000 0.445 74 T N 7.198 121.200 114.554 -0.919 0.000 2.881 74 T HA 0.550 4.921 4.350 0.034 0.000 0.290 74 T C -0.555 173.757 174.700 -0.648 0.000 1.000 74 T CA -0.466 61.283 62.100 -0.583 0.000 0.978 74 T CB 1.450 70.110 68.868 -0.347 0.000 0.997 74 T HN 0.423 nan 8.240 nan 0.000 0.443 75 I N 2.816 123.145 120.570 -0.402 0.000 2.328 75 I HA 0.195 4.385 4.170 0.034 0.000 0.287 75 I C 1.590 177.558 176.117 -0.247 0.000 1.012 75 I CA -0.615 60.494 61.300 -0.318 0.000 1.195 75 I CB 1.567 39.453 38.000 -0.190 0.000 1.350 75 I HN 0.786 nan 8.210 nan 0.000 0.464 76 S N 2.927 118.474 115.700 -0.255 0.000 2.383 76 S HA -0.021 4.470 4.470 0.034 0.000 0.227 76 S C 0.832 175.341 174.600 -0.152 0.000 1.026 76 S CA 0.433 58.521 58.200 -0.187 0.000 0.981 76 S CB -0.030 63.064 63.200 -0.177 0.000 0.818 76 S HN 0.557 nan 8.310 nan 0.000 0.472 77 S N 1.037 116.635 115.700 -0.170 0.000 2.776 77 S HA 0.503 4.993 4.470 0.034 0.000 0.284 77 S C -0.721 173.798 174.600 -0.135 0.000 1.160 77 S CA -0.773 57.350 58.200 -0.129 0.000 1.051 77 S CB 1.795 64.929 63.200 -0.111 0.000 1.037 77 S HN 0.266 nan 8.310 nan 0.000 0.485 78 V N 3.899 123.757 119.914 -0.092 0.000 2.572 78 V HA 0.248 4.389 4.120 0.034 0.000 0.291 78 V C 0.369 176.438 176.094 -0.041 0.000 1.039 78 V CA -0.198 62.066 62.300 -0.059 0.000 1.055 78 V CB 0.869 32.684 31.823 -0.015 0.000 0.969 78 V HN 0.735 nan 8.190 nan 0.000 0.482 79 Q N 2.317 122.103 119.800 -0.024 0.000 2.205 79 Q HA 0.634 4.995 4.340 0.034 0.000 0.249 79 Q C 1.148 177.165 176.000 0.028 0.000 0.948 79 Q CA 0.151 55.951 55.803 -0.005 0.000 0.895 79 Q CB 1.537 30.273 28.738 -0.004 0.000 1.249 79 Q HN 0.809 nan 8.270 nan 0.000 0.458 80 A N 1.586 124.415 122.820 0.014 0.000 2.024 80 A HA -0.227 4.114 4.320 0.034 0.000 0.220 80 A C 1.460 179.068 177.584 0.040 0.000 1.164 80 A CA 1.988 54.033 52.037 0.013 0.000 0.643 80 A CB -0.609 18.386 19.000 -0.009 0.000 0.806 80 A HN 0.847 nan 8.150 nan 0.000 0.451 81 E N -0.529 119.706 120.200 0.060 0.000 2.427 81 E HA -0.135 4.236 4.350 0.034 0.000 0.196 81 E C 0.059 176.749 176.600 0.149 0.000 1.028 81 E CA 0.905 57.358 56.400 0.087 0.000 0.864 81 E CB -0.303 29.450 29.700 0.089 0.000 0.813 81 E HN 0.439 nan 8.360 nan 0.000 0.514 82 D N 1.298 121.812 120.400 0.190 0.000 2.363 82 D HA 0.027 4.688 4.640 0.034 0.000 0.226 82 D C 0.620 177.117 176.300 0.330 0.000 1.020 82 D CA 0.136 54.335 54.000 0.332 0.000 0.892 82 D CB -0.076 40.929 40.800 0.342 0.000 0.900 82 D HN 0.232 nan 8.370 nan 0.000 0.531 83 L N 0.919 122.259 121.223 0.195 0.000 2.654 83 L HA 0.227 4.587 4.340 0.034 0.000 0.271 83 L C -0.082 176.858 176.870 0.116 0.000 1.169 83 L CA 0.035 54.969 54.840 0.156 0.000 0.947 83 L CB -0.258 41.847 42.059 0.077 0.000 1.232 83 L HN -0.019 nan 8.230 nan 0.000 0.486 84 A N 4.007 126.899 122.820 0.120 0.000 2.483 84 A HA 0.626 4.966 4.320 0.034 0.000 0.294 84 A C -1.546 175.989 177.584 -0.081 0.000 1.077 84 A CA -0.573 51.422 52.037 -0.070 0.000 0.633 84 A CB 1.071 19.878 19.000 -0.322 0.000 1.318 84 A HN 0.259 nan 8.150 nan 0.000 0.455 85 V N 0.719 120.524 119.914 -0.182 0.000 2.398 85 V HA 0.495 4.636 4.120 0.034 0.000 0.286 85 V C -1.287 174.598 176.094 -0.349 0.000 1.026 85 V CA -0.180 62.016 62.300 -0.173 0.000 0.868 85 V CB 0.768 32.513 31.823 -0.130 0.000 0.982 85 V HN 0.656 nan 8.190 nan 0.000 0.443 86 Y N 4.071 124.258 120.300 -0.190 0.000 2.331 86 Y HA 0.612 5.191 4.550 0.050 0.000 0.338 86 Y C -0.409 175.417 175.900 -0.123 0.000 0.976 86 Y CA -0.469 57.569 58.100 -0.103 0.000 1.137 86 Y CB 1.362 39.741 38.460 -0.135 0.000 1.172 86 Y HN 0.537 nan 8.280 nan 0.000 0.478 87 Y N 2.051 122.516 120.300 0.274 0.000 2.409 87 Y HA 0.534 5.092 4.550 0.013 0.000 0.339 87 Y C 0.329 176.336 175.900 0.179 0.000 1.033 87 Y CA -1.259 56.984 58.100 0.239 0.000 1.094 87 Y CB 1.275 39.849 38.460 0.191 0.000 1.210 87 Y HN 0.719 nan 8.280 nan 0.000 0.456 88 c N 1.476 120.048 118.600 -0.046 0.000 2.349 88 c HA 0.831 5.421 4.570 0.034 0.000 0.361 88 c C -0.610 173.360 174.090 -0.201 0.000 1.189 88 c CA -0.594 55.318 56.329 -0.694 0.000 2.155 88 c CB 1.360 43.014 42.510 -1.427 0.000 2.336 88 c HN 0.894 nan 8.230 nan 0.000 0.540 89 Q N 0.804 120.399 119.800 -0.341 0.000 2.353 89 Q HA 0.455 4.816 4.340 0.034 0.000 0.275 89 Q C -1.653 174.143 176.000 -0.340 0.000 1.029 89 Q CA -0.131 55.472 55.803 -0.333 0.000 0.848 89 Q CB 2.311 30.809 28.738 -0.399 0.000 1.390 89 Q HN 0.948 nan 8.270 nan 0.000 0.401 90 Q N 2.075 121.713 119.800 -0.270 0.000 2.245 90 Q HA 0.357 4.718 4.340 0.034 0.000 0.256 90 Q C -0.813 175.160 176.000 -0.045 0.000 0.942 90 Q CA -0.232 55.472 55.803 -0.163 0.000 0.896 90 Q CB 1.443 30.128 28.738 -0.088 0.000 1.272 90 Q HN 0.661 nan 8.270 nan 0.000 0.442 91 H N 2.337 121.333 119.070 -0.123 0.000 2.665 91 H HA 0.107 4.683 4.556 0.032 0.000 0.248 91 H C -0.713 174.567 175.328 -0.080 0.000 1.175 91 H CA -0.155 55.712 56.048 -0.301 0.000 0.952 91 H CB 0.566 30.001 29.762 -0.545 0.000 1.883 91 H HN 0.948 nan 8.280 nan 0.000 0.623 92 Y N 0.541 120.890 120.300 0.081 0.000 2.314 92 Y HA 0.194 4.764 4.550 0.033 0.000 0.294 92 Y C 0.394 176.396 175.900 0.170 0.000 1.119 92 Y CA 0.836 58.998 58.100 0.104 0.000 1.179 92 Y CB 0.617 39.120 38.460 0.072 0.000 1.025 92 Y HN 0.093 nan 8.280 nan 0.000 0.541 93 S N -0.750 115.068 115.700 0.197 0.000 2.536 93 S HA 0.334 4.824 4.470 0.034 0.000 0.271 93 S C -0.916 173.692 174.600 0.014 0.000 1.134 93 S CA -0.655 57.585 58.200 0.067 0.000 0.897 93 S CB 1.328 64.540 63.200 0.019 0.000 1.094 93 S HN 0.176 nan 8.310 nan 0.000 0.473 94 T N 4.510 118.920 114.554 -0.240 0.000 2.897 94 T HA 0.561 4.931 4.350 0.034 0.000 0.294 94 T C -2.338 172.107 174.700 -0.425 0.000 1.004 94 T CA -1.215 60.440 62.100 -0.741 0.000 1.106 94 T CB 0.293 68.685 68.868 -0.794 0.000 0.949 94 T HN 0.554 nan 8.240 nan 0.000 0.520 95 P HA 0.269 nan 4.420 nan 0.000 0.278 95 P C -0.734 176.281 177.300 -0.475 0.000 1.238 95 P CA -0.624 62.117 63.100 -0.599 0.000 0.794 95 P CB 0.549 32.051 31.700 -0.331 0.000 0.955 96 W N 2.353 123.500 121.300 -0.255 0.000 2.481 96 W HA 0.191 4.869 4.660 0.031 0.000 0.320 96 W C 0.671 176.978 176.519 -0.354 0.000 1.209 96 W CA -0.202 56.930 57.345 -0.354 0.000 1.400 96 W CB -0.182 28.953 29.460 -0.541 0.000 1.361 96 W HN 0.292 nan 8.180 nan 0.000 0.456 97 T N 0.493 114.978 114.554 -0.115 0.000 2.902 97 T HA 0.697 5.068 4.350 0.034 0.000 0.283 97 T C -0.571 173.984 174.700 -0.241 0.000 1.009 97 T CA -0.484 61.551 62.100 -0.107 0.000 1.051 97 T CB 1.388 70.240 68.868 -0.026 0.000 0.999 97 T HN 0.040 nan 8.240 nan 0.000 0.474 98 F N 0.502 120.437 119.950 -0.025 0.000 2.432 98 F HA 0.644 5.201 4.527 0.050 0.000 0.329 98 F C 1.367 177.177 175.800 0.017 0.000 1.076 98 F CA -0.652 57.334 58.000 -0.024 0.000 1.018 98 F CB 1.086 40.038 39.000 -0.079 0.000 1.201 98 F HN 0.974 nan 8.300 nan 0.000 0.489 99 G N 0.084 109.026 108.800 0.237 0.000 2.667 99 G HA2 0.347 4.327 3.960 0.034 0.000 0.250 99 G HA3 0.347 4.327 3.960 0.034 0.000 0.250 99 G C 0.977 176.035 174.900 0.263 0.000 1.212 99 G CA -0.233 44.977 45.100 0.182 0.000 0.874 99 G HN 0.954 nan 8.290 nan 0.000 0.561 100 G N -1.245 107.642 108.800 0.145 0.000 2.848 100 G HA2 0.484 4.464 3.960 0.034 0.000 0.208 100 G HA3 0.484 4.464 3.960 0.034 0.000 0.208 100 G C 0.983 175.895 174.900 0.019 0.000 1.152 100 G CA 0.919 46.086 45.100 0.112 0.000 0.789 100 G HN 1.964 nan 8.290 nan 0.000 0.531 101 G N -1.757 106.975 108.800 -0.113 0.000 2.690 101 G HA2 0.137 4.117 3.960 0.034 0.000 0.686 101 G HA3 0.137 4.117 3.960 0.034 0.000 0.686 101 G C -0.597 174.132 174.900 -0.285 0.000 1.277 101 G CA -0.378 44.392 45.100 -0.550 0.000 0.799 101 G HN 0.622 nan 8.290 nan 0.000 0.613 102 T N 1.432 115.852 114.554 -0.224 0.000 2.847 102 T HA 0.495 4.866 4.350 0.034 0.000 0.291 102 T C 0.164 174.859 174.700 -0.007 0.000 0.998 102 T CA -0.583 61.460 62.100 -0.094 0.000 0.967 102 T CB 1.518 70.407 68.868 0.035 0.000 0.954 102 T HN 0.708 nan 8.240 nan 0.000 0.441 103 K N 4.092 124.494 120.400 0.003 0.000 2.285 103 K HA 0.435 4.776 4.320 0.034 0.000 0.286 103 K C -0.649 176.094 176.600 0.238 0.000 1.072 103 K CA -0.566 55.818 56.287 0.162 0.000 0.913 103 K CB 0.487 33.174 32.500 0.311 0.000 1.067 103 K HN 0.512 nan 8.250 nan 0.000 0.479 104 L N 4.610 125.990 121.223 0.262 0.000 2.257 104 L HA 0.277 4.637 4.340 0.034 0.000 0.290 104 L C -0.843 176.159 176.870 0.220 0.000 1.044 104 L CA -0.270 54.722 54.840 0.254 0.000 0.810 104 L CB 0.895 43.155 42.059 0.335 0.000 1.193 104 L HN 0.706 nan 8.230 nan 0.000 0.425 105 E N 4.866 125.186 120.200 0.200 0.000 2.202 105 E HA 0.457 4.828 4.350 0.034 0.000 0.272 105 E C -0.927 175.771 176.600 0.163 0.000 0.951 105 E CA -0.732 55.785 56.400 0.195 0.000 0.813 105 E CB 2.152 31.991 29.700 0.232 0.000 1.151 105 E HN 0.381 nan 8.360 nan 0.000 0.398 106 I N 2.218 122.868 120.570 0.134 0.000 2.353 106 I HA 0.204 4.394 4.170 0.034 0.000 0.293 106 I C 0.248 176.399 176.117 0.058 0.000 0.992 106 I CA -0.548 60.793 61.300 0.068 0.000 1.268 106 I CB 0.917 38.918 38.000 0.002 0.000 1.387 106 I HN 0.366 nan 8.210 nan 0.000 0.478 107 K N 6.870 127.287 120.400 0.028 0.000 2.249 107 K HA 0.457 4.797 4.320 0.034 0.000 0.280 107 K C 0.010 176.465 176.600 -0.242 0.000 1.033 107 K CA -0.404 55.864 56.287 -0.032 0.000 0.946 107 K CB 1.450 33.983 32.500 0.054 0.000 1.005 107 K HN 0.674 nan 8.250 nan 0.000 0.469 108 R N 0.313 120.464 120.500 -0.581 0.000 2.846 108 R HA 0.633 4.994 4.340 0.034 0.000 0.263 108 R C -1.062 175.045 176.300 -0.322 0.000 1.080 108 R CA -1.070 54.762 56.100 -0.446 0.000 0.961 108 R CB 0.624 30.631 30.300 -0.487 0.000 1.231 108 R HN 0.455 nan 8.270 nan 0.000 0.465 109 A N 0.870 123.607 122.820 -0.138 0.000 2.466 109 A HA 0.168 4.508 4.320 0.034 0.000 0.238 109 A C -0.567 177.087 177.584 0.117 0.000 1.074 109 A CA -0.158 51.883 52.037 0.007 0.000 0.774 109 A CB -0.140 18.870 19.000 0.016 0.000 1.015 109 A HN 0.650 nan 8.150 nan 0.000 0.498 110 D N 0.645 121.182 120.400 0.228 0.000 2.458 110 D HA 0.419 5.079 4.640 0.034 0.000 0.243 110 D C 0.117 176.560 176.300 0.238 0.000 1.146 110 D CA 1.314 55.513 54.000 0.332 0.000 0.877 110 D CB 0.938 41.896 40.800 0.264 0.000 1.176 110 D HN 0.701 nan 8.370 nan 0.000 0.461 111 A N 1.566 124.554 122.820 0.279 0.000 2.343 111 A HA 0.681 5.022 4.320 0.034 0.000 0.308 111 A C -0.307 177.336 177.584 0.098 0.000 1.092 111 A CA -0.745 51.400 52.037 0.179 0.000 0.751 111 A CB 1.390 20.506 19.000 0.194 0.000 1.203 111 A HN 0.532 nan 8.150 nan 0.000 0.452 112 A N 4.146 126.988 122.820 0.037 0.000 2.363 112 A HA 0.715 5.055 4.320 0.034 0.000 0.270 112 A C -2.282 175.310 177.584 0.013 0.000 1.121 112 A CA -1.393 50.611 52.037 -0.054 0.000 0.800 112 A CB -0.249 18.741 19.000 -0.017 0.000 1.052 112 A HN 0.613 nan 8.150 nan 0.000 0.493 113 P HA 0.185 nan 4.420 nan 0.000 0.275 113 P C -0.441 176.907 177.300 0.079 0.000 1.227 113 P CA 0.042 63.208 63.100 0.110 0.000 0.781 113 P CB 0.613 32.302 31.700 -0.018 0.000 0.906 114 T N 2.317 116.944 114.554 0.122 0.000 2.739 114 T HA 0.252 4.622 4.350 0.034 0.000 0.298 114 T C 0.327 175.095 174.700 0.114 0.000 0.929 114 T CA -0.222 61.934 62.100 0.094 0.000 1.014 114 T CB -0.048 68.874 68.868 0.090 0.000 0.914 114 T HN 0.087 nan 8.240 nan 0.000 0.509 115 V N 4.217 124.174 119.914 0.073 0.000 2.481 115 V HA 0.688 4.828 4.120 0.034 0.000 0.286 115 V C 0.165 176.304 176.094 0.074 0.000 1.042 115 V CA -0.679 61.663 62.300 0.070 0.000 0.928 115 V CB 1.535 33.357 31.823 -0.001 0.000 0.986 115 V HN 1.032 nan 8.190 nan 0.000 0.462 116 S N 4.630 120.402 115.700 0.121 0.000 2.603 116 S HA 0.668 5.158 4.470 0.034 0.000 0.274 116 S C -0.983 173.637 174.600 0.032 0.000 1.168 116 S CA -0.573 57.664 58.200 0.061 0.000 0.963 116 S CB 1.479 64.774 63.200 0.159 0.000 1.078 116 S HN 0.623 nan 8.310 nan 0.000 0.477 117 I N 2.456 122.936 120.570 -0.150 0.000 2.577 117 I HA 0.714 4.904 4.170 0.034 0.000 0.305 117 I C -1.657 174.227 176.117 -0.389 0.000 0.986 117 I CA -1.323 59.938 61.300 -0.065 0.000 1.189 117 I CB 1.105 39.163 38.000 0.096 0.000 1.355 117 I HN 0.745 nan 8.210 nan 0.000 0.476 118 F N 6.141 126.066 119.950 -0.042 0.000 2.562 118 F HA 0.453 5.002 4.527 0.036 0.000 0.319 118 F C -2.303 173.304 175.800 -0.321 0.000 1.154 118 F CA -1.938 55.960 58.000 -0.170 0.000 0.931 118 F CB 1.486 40.411 39.000 -0.124 0.000 1.198 118 F HN 0.244 nan 8.300 nan 0.000 0.444 119 P HA 0.225 nan 4.420 nan 0.000 0.274 119 P C -2.596 174.525 177.300 -0.298 0.000 1.231 119 P CA -1.370 61.311 63.100 -0.699 0.000 0.790 119 P CB 0.048 31.185 31.700 -0.938 0.000 0.951 120 P HA 0.011 nan 4.420 nan 0.000 0.265 120 P C -0.092 177.092 177.300 -0.192 0.000 1.193 120 P CA 0.293 63.202 63.100 -0.319 0.000 0.765 120 P CB 0.023 31.378 31.700 -0.576 0.000 0.823 121 S N 1.288 116.912 115.700 -0.127 0.000 2.585 121 S HA 0.090 4.580 4.470 0.034 0.000 0.273 121 S C 1.255 175.820 174.600 -0.058 0.000 1.339 121 S CA -0.400 57.758 58.200 -0.071 0.000 1.028 121 S CB 0.440 63.608 63.200 -0.052 0.000 0.906 121 S HN 0.350 nan 8.310 nan 0.000 0.528 122 S N 1.379 117.063 115.700 -0.027 0.000 2.400 122 S HA -0.155 4.336 4.470 0.034 0.000 0.232 122 S C 1.596 176.187 174.600 -0.015 0.000 1.025 122 S CA 1.583 59.778 58.200 -0.009 0.000 0.993 122 S CB -0.448 62.755 63.200 0.004 0.000 0.808 122 S HN 0.850 nan 8.310 nan 0.000 0.478 123 E N 0.740 120.926 120.200 -0.023 0.000 2.152 123 E HA -0.104 4.266 4.350 0.034 0.000 0.192 123 E C 2.261 178.842 176.600 -0.032 0.000 0.983 123 E CA 0.576 56.962 56.400 -0.023 0.000 0.818 123 E CB -0.055 29.632 29.700 -0.022 0.000 0.758 123 E HN 0.510 nan 8.360 nan 0.000 0.467 124 Q N 0.300 120.071 119.800 -0.049 0.000 2.096 124 Q HA -0.140 4.220 4.340 0.034 0.000 0.197 124 Q C 2.006 177.971 176.000 -0.059 0.000 0.964 124 Q CA 0.593 56.358 55.803 -0.062 0.000 0.838 124 Q CB 0.165 28.848 28.738 -0.092 0.000 0.906 124 Q HN 0.176 nan 8.270 nan 0.000 0.444 125 L N 0.653 121.840 121.223 -0.060 0.000 2.021 125 L HA -0.235 4.125 4.340 0.034 0.000 0.215 125 L C 2.404 179.269 176.870 -0.009 0.000 1.074 125 L CA 2.073 56.895 54.840 -0.030 0.000 0.760 125 L CB -1.506 40.554 42.059 0.000 0.000 0.889 125 L HN 0.254 nan 8.230 nan 0.000 0.433 126 T N -1.096 113.453 114.554 -0.009 0.000 2.721 126 T HA -0.193 4.178 4.350 0.034 0.000 0.268 126 T C 1.879 176.575 174.700 -0.007 0.000 1.038 126 T CA 1.740 63.837 62.100 -0.004 0.000 1.145 126 T CB -0.233 68.632 68.868 -0.006 0.000 0.858 126 T HN 0.323 nan 8.240 nan 0.000 0.459 127 S N -0.488 115.203 115.700 -0.016 0.000 2.558 127 S HA 0.351 4.842 4.470 0.034 0.000 0.217 127 S C 1.837 176.428 174.600 -0.015 0.000 0.975 127 S CA 0.550 58.740 58.200 -0.016 0.000 0.912 127 S CB 0.181 63.367 63.200 -0.023 0.000 0.776 127 S HN 0.768 nan 8.310 nan 0.000 0.526 128 G N 0.853 109.645 108.800 -0.013 0.000 2.194 128 G HA2 -0.142 3.838 3.960 0.034 0.000 0.236 128 G HA3 -0.142 3.838 3.960 0.034 0.000 0.236 128 G C 0.253 175.143 174.900 -0.017 0.000 0.987 128 G CA -0.321 44.774 45.100 -0.008 0.000 0.635 128 G HN 0.811 nan 8.290 nan 0.000 0.520 129 G N -0.569 108.209 108.800 -0.036 0.000 2.462 129 G HA2 0.814 4.794 3.960 0.034 0.000 0.319 129 G HA3 0.814 4.794 3.960 0.034 0.000 0.319 129 G C -0.198 174.643 174.900 -0.098 0.000 1.171 129 G CA 0.027 45.093 45.100 -0.057 0.000 0.920 129 G HN 1.668 nan 8.290 nan 0.000 0.499 130 A N 0.555 123.296 122.820 -0.132 0.000 2.611 130 A HA 0.643 4.984 4.320 0.034 0.000 0.282 130 A C -0.358 177.075 177.584 -0.253 0.000 1.114 130 A CA -0.459 51.425 52.037 -0.255 0.000 0.800 130 A CB 0.941 19.773 19.000 -0.280 0.000 1.325 130 A HN 0.690 nan 8.150 nan 0.000 0.411 131 S N 1.160 116.711 115.700 -0.249 0.000 2.456 131 S HA 0.512 5.003 4.470 0.034 0.000 0.316 131 S C -0.124 174.348 174.600 -0.214 0.000 1.089 131 S CA -0.502 57.572 58.200 -0.210 0.000 1.101 131 S CB 1.421 64.527 63.200 -0.157 0.000 0.995 131 S HN 0.611 nan 8.310 nan 0.000 0.468 132 V N 4.323 124.118 119.914 -0.199 0.000 2.364 132 V HA 0.326 4.466 4.120 0.034 0.000 0.272 132 V C -0.109 176.002 176.094 0.029 0.000 1.036 132 V CA -0.576 61.692 62.300 -0.053 0.000 0.880 132 V CB 1.056 32.906 31.823 0.044 0.000 0.991 132 V HN 0.658 nan 8.190 nan 0.000 0.460 133 V N 4.737 124.677 119.914 0.044 0.000 2.370 133 V HA 0.317 4.458 4.120 0.034 0.000 0.283 133 V C 0.005 176.093 176.094 -0.010 0.000 1.023 133 V CA -0.411 61.842 62.300 -0.079 0.000 0.857 133 V CB 1.566 33.176 31.823 -0.356 0.000 0.985 133 V HN 0.989 nan 8.190 nan 0.000 0.443 134 c N 6.898 125.507 118.600 0.014 0.000 2.281 134 c HA 0.664 5.254 4.570 0.034 0.000 0.323 134 c C -0.276 173.755 174.090 -0.099 0.000 1.270 134 c CA -0.789 55.543 56.329 0.005 0.000 1.559 134 c CB -0.732 41.775 42.510 -0.004 0.000 2.239 134 c HN 0.753 nan 8.230 nan 0.000 0.488 135 F N 5.661 125.737 119.950 0.210 0.000 2.404 135 F HA 0.605 5.151 4.527 0.032 0.000 0.339 135 F C -0.030 175.843 175.800 0.122 0.000 1.105 135 F CA -0.782 57.314 58.000 0.160 0.000 1.087 135 F CB 1.229 40.346 39.000 0.195 0.000 1.143 135 F HN 0.235 nan 8.300 nan 0.000 0.491 136 L N 4.522 125.951 121.223 0.343 0.000 2.401 136 L HA 0.372 4.733 4.340 0.034 0.000 0.263 136 L C -0.843 176.284 176.870 0.427 0.000 1.004 136 L CA -0.568 54.436 54.840 0.273 0.000 0.881 136 L CB 0.579 42.713 42.059 0.126 0.000 1.219 136 L HN 0.451 nan 8.230 nan 0.000 0.441 137 N N 2.155 121.051 118.700 0.327 0.000 2.405 137 N HA 0.394 5.154 4.740 0.034 0.000 0.299 137 N C -0.421 175.224 175.510 0.225 0.000 1.075 137 N CA -0.839 52.355 53.050 0.239 0.000 0.884 137 N CB 1.268 39.827 38.487 0.119 0.000 1.194 137 N HN 0.428 nan 8.380 nan 0.000 0.491 138 N N 0.069 118.828 118.700 0.099 0.000 2.610 138 N HA -0.205 4.555 4.740 0.034 0.000 0.271 138 N C -1.456 174.144 175.510 0.151 0.000 1.146 138 N CA 0.532 53.610 53.050 0.047 0.000 0.711 138 N CB -1.348 37.168 38.487 0.048 0.000 0.883 138 N HN 0.509 nan 8.380 nan 0.000 0.548 139 F N -1.266 118.781 119.950 0.162 0.000 2.620 139 F HA 0.836 5.386 4.527 0.039 0.000 0.320 139 F C -0.741 175.259 175.800 0.334 0.000 1.069 139 F CA -1.356 56.728 58.000 0.139 0.000 0.953 139 F CB 1.411 40.410 39.000 -0.003 0.000 1.322 139 F HN 0.031 nan 8.300 nan 0.000 0.479 140 Y N 2.290 122.835 120.300 0.408 0.000 2.479 140 Y HA 0.565 5.133 4.550 0.030 0.000 0.338 140 Y C -2.889 173.291 175.900 0.466 0.000 1.055 140 Y CA -2.179 56.172 58.100 0.417 0.000 1.023 140 Y CB 2.714 41.329 38.460 0.258 0.000 1.287 140 Y HN 0.514 nan 8.280 nan 0.000 0.447 141 P HA 0.130 nan 4.420 nan 0.000 0.289 141 P C -0.100 177.133 177.300 -0.111 0.000 1.299 141 P CA -0.169 62.459 63.100 -0.787 0.000 0.766 141 P CB 1.278 32.569 31.700 -0.683 0.000 1.226 142 K N -0.430 119.680 120.400 -0.484 0.000 2.147 142 K HA -0.152 4.189 4.320 0.034 0.000 0.205 142 K C 0.344 176.902 176.600 -0.070 0.000 1.049 142 K CA 0.961 56.939 56.287 -0.515 0.000 0.936 142 K CB -0.577 31.228 32.500 -1.158 0.000 0.722 142 K HN 0.398 nan 8.250 nan 0.000 0.446 143 D N 1.031 121.325 120.400 -0.177 0.000 2.412 143 D HA 0.077 4.737 4.640 0.034 0.000 0.257 143 D C -0.851 175.412 176.300 -0.060 0.000 1.217 143 D CA 0.452 54.373 54.000 -0.132 0.000 0.897 143 D CB 0.192 40.872 40.800 -0.201 0.000 1.132 143 D HN 0.213 nan 8.370 nan 0.000 0.493 144 I N 2.966 123.584 120.570 0.079 0.000 2.841 144 I HA 0.340 4.530 4.170 0.034 0.000 0.298 144 I C -1.335 174.823 176.117 0.070 0.000 1.304 144 I CA -0.841 60.483 61.300 0.041 0.000 1.019 144 I CB 1.682 39.648 38.000 -0.058 0.000 1.282 144 I HN 0.295 nan 8.210 nan 0.000 0.432 145 N N 4.650 123.349 118.700 -0.002 0.000 2.361 145 N HA 0.703 5.464 4.740 0.034 0.000 0.302 145 N C -1.635 173.851 175.510 -0.040 0.000 1.074 145 N CA -0.623 52.428 53.050 0.002 0.000 0.850 145 N CB 2.502 40.982 38.487 -0.011 0.000 1.228 145 N HN 0.165 nan 8.380 nan 0.000 0.491 146 V N 1.788 121.683 119.914 -0.031 0.000 2.588 146 V HA 0.433 4.573 4.120 0.034 0.000 0.304 146 V C -0.510 175.553 176.094 -0.051 0.000 1.042 146 V CA -0.709 61.538 62.300 -0.089 0.000 0.877 146 V CB 1.673 33.443 31.823 -0.090 0.000 0.996 146 V HN 0.610 nan 8.190 nan 0.000 0.425 147 K N 3.086 123.410 120.400 -0.127 0.000 2.316 147 K HA 0.530 4.870 4.320 0.034 0.000 0.251 147 K C -1.683 174.827 176.600 -0.150 0.000 0.934 147 K CA -0.445 55.813 56.287 -0.049 0.000 0.802 147 K CB 2.414 34.892 32.500 -0.036 0.000 1.171 147 K HN 0.614 nan 8.250 nan 0.000 0.426 148 W N 2.883 124.174 121.300 -0.014 0.000 2.406 148 W HA 0.306 4.984 4.660 0.031 0.000 0.308 148 W C -0.327 176.176 176.519 -0.028 0.000 0.965 148 W CA -0.544 56.797 57.345 -0.008 0.000 1.589 148 W CB 0.955 30.421 29.460 0.009 0.000 1.417 148 W HN 0.193 nan 8.180 nan 0.000 0.415 149 K N 3.906 124.360 120.400 0.091 0.000 2.150 149 K HA 0.153 4.493 4.320 0.034 0.000 0.261 149 K C 0.184 176.782 176.600 -0.004 0.000 1.127 149 K CA -0.377 55.925 56.287 0.024 0.000 0.989 149 K CB 0.531 33.014 32.500 -0.028 0.000 1.475 149 K HN 0.336 nan 8.250 nan 0.000 0.391 150 I N 3.926 124.487 120.570 -0.014 0.000 2.406 150 I HA -0.015 4.176 4.170 0.034 0.000 0.293 150 I C -0.687 175.295 176.117 -0.224 0.000 1.101 150 I CA 0.549 61.753 61.300 -0.159 0.000 1.334 150 I CB -0.379 37.500 38.000 -0.201 0.000 1.421 150 I HN 0.718 nan 8.210 nan 0.000 0.513 151 D N 5.856 126.115 120.400 -0.236 0.000 2.837 151 D HA -0.188 4.473 4.640 0.034 0.000 0.230 151 D C 1.053 177.282 176.300 -0.118 0.000 1.152 151 D CA 1.377 55.269 54.000 -0.181 0.000 0.736 151 D CB -1.355 39.335 40.800 -0.184 0.000 1.084 151 D HN 1.082 nan 8.370 nan 0.000 0.429 152 G N -1.555 107.186 108.800 -0.098 0.000 2.217 152 G HA2 -0.245 3.735 3.960 0.034 0.000 0.246 152 G HA3 -0.245 3.735 3.960 0.034 0.000 0.246 152 G C 0.316 175.182 174.900 -0.056 0.000 0.990 152 G CA 0.471 45.531 45.100 -0.068 0.000 0.627 152 G HN 1.290 nan 8.290 nan 0.000 0.522 153 S N -0.117 115.542 115.700 -0.069 0.000 2.475 153 S HA 0.692 5.183 4.470 0.034 0.000 0.298 153 S C -0.215 174.365 174.600 -0.034 0.000 1.119 153 S CA -0.287 57.880 58.200 -0.054 0.000 1.085 153 S CB 2.689 65.846 63.200 -0.072 0.000 1.028 153 S HN 0.476 nan 8.310 nan 0.000 0.489 154 E N 0.749 120.943 120.200 -0.009 0.000 2.383 154 E HA 0.301 4.672 4.350 0.034 0.000 0.264 154 E C -0.447 176.170 176.600 0.029 0.000 1.050 154 E CA -0.424 55.991 56.400 0.025 0.000 0.896 154 E CB 0.574 30.289 29.700 0.025 0.000 0.982 154 E HN 0.535 nan 8.360 nan 0.000 0.424 155 R N 1.904 122.451 120.500 0.078 0.000 2.513 155 R HA 0.162 4.523 4.340 0.034 0.000 0.301 155 R C -0.444 175.895 176.300 0.064 0.000 0.968 155 R CA -0.041 56.089 56.100 0.050 0.000 0.872 155 R CB 1.035 31.360 30.300 0.042 0.000 1.177 155 R HN 0.550 nan 8.270 nan 0.000 0.444 156 Q N 1.159 120.974 119.800 0.025 0.000 2.245 156 Q HA 0.321 4.682 4.340 0.034 0.000 0.236 156 Q C -0.392 175.602 176.000 -0.010 0.000 0.842 156 Q CA -0.082 55.737 55.803 0.026 0.000 0.945 156 Q CB 0.804 29.560 28.738 0.030 0.000 1.122 156 Q HN 0.517 nan 8.270 nan 0.000 0.506 157 N N 0.130 118.812 118.700 -0.031 0.000 2.498 157 N HA 0.249 5.009 4.740 0.034 0.000 0.287 157 N C 0.528 175.985 175.510 -0.089 0.000 1.097 157 N CA 0.687 53.712 53.050 -0.043 0.000 0.973 157 N CB 1.505 39.976 38.487 -0.026 0.000 1.153 157 N HN 0.296 nan 8.380 nan 0.000 0.472 158 G N 0.304 109.053 108.800 -0.086 0.000 2.184 158 G HA2 -0.279 3.702 3.960 0.034 0.000 0.264 158 G HA3 -0.279 3.702 3.960 0.034 0.000 0.264 158 G C 0.023 174.813 174.900 -0.184 0.000 0.975 158 G CA 0.075 45.101 45.100 -0.123 0.000 0.642 158 G HN 0.457 nan 8.290 nan 0.000 0.536 159 V N 1.662 121.469 119.914 -0.178 0.000 2.432 159 V HA 0.605 4.745 4.120 0.034 0.000 0.271 159 V C 0.590 176.639 176.094 -0.076 0.000 1.046 159 V CA -0.084 62.099 62.300 -0.195 0.000 0.945 159 V CB 1.336 33.078 31.823 -0.136 0.000 0.992 159 V HN 0.317 nan 8.190 nan 0.000 0.471 160 L N 5.416 126.597 121.223 -0.069 0.000 2.381 160 L HA 0.579 4.939 4.340 0.034 0.000 0.274 160 L C -0.544 176.307 176.870 -0.031 0.000 0.988 160 L CA -0.488 54.332 54.840 -0.033 0.000 0.824 160 L CB 1.988 44.025 42.059 -0.037 0.000 1.263 160 L HN 0.564 nan 8.230 nan 0.000 0.410 161 N N 0.935 119.601 118.700 -0.056 0.000 2.370 161 N HA 0.671 5.431 4.740 0.034 0.000 0.303 161 N C -1.250 174.149 175.510 -0.185 0.000 1.103 161 N CA -0.601 52.343 53.050 -0.178 0.000 0.848 161 N CB 2.215 40.503 38.487 -0.331 0.000 1.235 161 N HN 0.374 nan 8.380 nan 0.000 0.496 162 S N 0.529 116.085 115.700 -0.240 0.000 2.720 162 S HA 0.312 4.802 4.470 0.034 0.000 0.278 162 S C -1.298 173.277 174.600 -0.042 0.000 1.172 162 S CA -0.753 57.415 58.200 -0.053 0.000 1.019 162 S CB 0.716 63.943 63.200 0.045 0.000 1.049 162 S HN 0.356 nan 8.310 nan 0.000 0.483 163 W N 2.595 123.982 121.300 0.144 0.000 2.316 163 W HA 0.306 4.978 4.660 0.020 0.000 0.321 163 W C 0.435 177.041 176.519 0.145 0.000 1.203 163 W CA -0.510 56.937 57.345 0.169 0.000 1.214 163 W CB 1.104 30.655 29.460 0.151 0.000 1.169 163 W HN 0.432 nan 8.180 nan 0.000 0.561 164 T N 1.624 116.390 114.554 0.353 0.000 2.849 164 T HA 0.070 4.441 4.350 0.034 0.000 0.284 164 T C -0.057 174.781 174.700 0.231 0.000 1.004 164 T CA -0.769 61.463 62.100 0.220 0.000 1.021 164 T CB 0.921 69.864 68.868 0.124 0.000 1.013 164 T HN 0.144 nan 8.240 nan 0.000 0.527 165 D N 1.687 122.167 120.400 0.133 0.000 2.414 165 D HA 0.037 4.697 4.640 0.034 0.000 0.242 165 D C 0.472 176.753 176.300 -0.032 0.000 1.129 165 D CA 0.007 54.060 54.000 0.089 0.000 0.885 165 D CB 0.559 41.395 40.800 0.059 0.000 1.198 165 D HN 0.471 nan 8.370 nan 0.000 0.437 166 Q N 1.663 121.368 119.800 -0.159 0.000 2.283 166 Q HA -0.089 4.271 4.340 0.034 0.000 0.301 166 Q C -0.088 175.763 176.000 -0.248 0.000 1.063 166 Q CA 0.136 55.646 55.803 -0.488 0.000 0.952 166 Q CB 0.610 28.991 28.738 -0.595 0.000 1.166 166 Q HN 0.363 nan 8.270 nan 0.000 0.381 167 D N 1.655 121.905 120.400 -0.249 0.000 2.458 167 D HA -0.044 4.616 4.640 0.034 0.000 0.243 167 D C 0.501 176.741 176.300 -0.102 0.000 1.146 167 D CA 0.313 54.231 54.000 -0.136 0.000 0.877 167 D CB 0.960 41.687 40.800 -0.122 0.000 1.176 167 D HN 0.689 nan 8.370 nan 0.000 0.461 168 S N 3.338 119.004 115.700 -0.057 0.000 2.481 168 S HA -0.078 4.412 4.470 0.034 0.000 0.231 168 S C 1.357 175.940 174.600 -0.027 0.000 0.996 168 S CA 0.527 58.709 58.200 -0.030 0.000 0.942 168 S CB 0.339 63.535 63.200 -0.007 0.000 0.768 168 S HN 0.462 nan 8.310 nan 0.000 0.520 169 K N 1.900 122.278 120.400 -0.037 0.000 2.107 169 K HA 0.045 4.386 4.320 0.034 0.000 0.211 169 K C 1.236 177.810 176.600 -0.044 0.000 1.024 169 K CA 1.147 57.415 56.287 -0.032 0.000 0.953 169 K CB -0.203 32.281 32.500 -0.027 0.000 0.831 169 K HN 0.439 nan 8.250 nan 0.000 0.454 170 D N 0.040 120.406 120.400 -0.056 0.000 2.368 170 D HA 0.063 4.724 4.640 0.034 0.000 0.218 170 D C -0.405 175.838 176.300 -0.095 0.000 1.112 170 D CA 0.082 54.045 54.000 -0.062 0.000 0.834 170 D CB 0.529 41.302 40.800 -0.045 0.000 0.953 170 D HN 0.020 nan 8.370 nan 0.000 0.505 171 S N -0.588 115.041 115.700 -0.118 0.000 3.476 171 S HA -0.177 4.313 4.470 0.034 0.000 0.309 171 S C 0.563 175.040 174.600 -0.205 0.000 1.222 171 S CA 1.160 59.259 58.200 -0.168 0.000 0.922 171 S CB -2.554 60.541 63.200 -0.176 0.000 1.023 171 S HN 0.813 nan 8.310 nan 0.000 0.591 172 T N -1.025 113.419 114.554 -0.183 0.000 2.943 172 T HA 0.722 5.092 4.350 0.034 0.000 0.284 172 T C -0.358 174.147 174.700 -0.327 0.000 1.015 172 T CA -0.651 61.365 62.100 -0.140 0.000 1.042 172 T CB 1.011 69.844 68.868 -0.058 0.000 1.055 172 T HN 0.165 nan 8.240 nan 0.000 0.500 173 Y N -0.006 120.135 120.300 -0.265 0.000 2.420 173 Y HA 0.601 5.167 4.550 0.027 0.000 0.334 173 Y C 0.665 176.157 175.900 -0.681 0.000 1.094 173 Y CA -0.727 57.120 58.100 -0.421 0.000 1.126 173 Y CB 2.192 40.360 38.460 -0.486 0.000 1.217 173 Y HN 0.729 nan 8.280 nan 0.000 0.462 174 S N 3.771 119.395 115.700 -0.126 0.000 2.566 174 S HA 0.668 5.158 4.470 0.034 0.000 0.298 174 S C -1.146 173.602 174.600 0.246 0.000 1.083 174 S CA -0.869 57.351 58.200 0.033 0.000 0.978 174 S CB 1.684 64.916 63.200 0.054 0.000 1.073 174 S HN 0.590 nan 8.310 nan 0.000 0.491 175 M N 3.230 123.064 119.600 0.390 0.000 2.271 175 M HA 0.362 4.862 4.480 0.034 0.000 0.285 175 M C -1.115 175.285 176.300 0.166 0.000 1.059 175 M CA -0.445 54.965 55.300 0.182 0.000 0.940 175 M CB 1.967 34.589 32.600 0.037 0.000 1.636 175 M HN 0.795 nan 8.290 nan 0.000 0.460 176 S N 3.000 118.768 115.700 0.114 0.000 2.489 176 S HA 0.650 5.141 4.470 0.034 0.000 0.291 176 S C -0.575 174.026 174.600 0.001 0.000 1.151 176 S CA -0.493 57.803 58.200 0.161 0.000 1.082 176 S CB 1.721 65.075 63.200 0.257 0.000 1.019 176 S HN 0.673 nan 8.310 nan 0.000 0.492 177 S N 2.073 117.792 115.700 0.031 0.000 2.498 177 S HA 0.628 5.118 4.470 0.034 0.000 0.317 177 S C -0.899 173.812 174.600 0.185 0.000 1.090 177 S CA -0.498 57.777 58.200 0.126 0.000 1.089 177 S CB 0.844 64.193 63.200 0.248 0.000 0.997 177 S HN 0.832 nan 8.310 nan 0.000 0.470 178 T N 5.325 119.915 114.554 0.060 0.000 2.786 178 T HA 0.399 4.770 4.350 0.034 0.000 0.283 178 T C -0.902 173.643 174.700 -0.258 0.000 0.992 178 T CA -0.422 61.639 62.100 -0.065 0.000 0.954 178 T CB 1.016 69.830 68.868 -0.091 0.000 0.934 178 T HN 0.514 nan 8.240 nan 0.000 0.440 179 L N 4.683 125.585 121.223 -0.534 0.000 2.270 179 L HA 0.494 4.854 4.340 0.034 0.000 0.286 179 L C -0.150 176.483 176.870 -0.396 0.000 1.059 179 L CA 0.111 54.509 54.840 -0.738 0.000 0.839 179 L CB 0.176 41.384 42.059 -1.417 0.000 1.221 179 L HN 0.558 nan 8.230 nan 0.000 0.431 180 T N 6.487 120.881 114.554 -0.266 0.000 2.837 180 T HA 0.770 5.140 4.350 0.034 0.000 0.285 180 T C -0.478 174.144 174.700 -0.129 0.000 0.984 180 T CA -0.336 61.659 62.100 -0.174 0.000 1.049 180 T CB 1.204 69.997 68.868 -0.126 0.000 0.947 180 T HN 0.532 nan 8.240 nan 0.000 0.472 181 L N -0.456 120.712 121.223 -0.092 0.000 2.801 181 L HA 0.719 5.080 4.340 0.034 0.000 0.264 181 L C -0.116 176.745 176.870 -0.015 0.000 1.086 181 L CA -1.173 53.648 54.840 -0.031 0.000 0.920 181 L CB 0.154 42.227 42.059 0.023 0.000 1.529 181 L HN 0.412 nan 8.230 nan 0.000 0.399 182 T N -0.958 113.607 114.554 0.017 0.000 2.813 182 T HA 0.205 4.575 4.350 0.034 0.000 0.297 182 T C 0.960 175.692 174.700 0.052 0.000 1.036 182 T CA -0.109 62.003 62.100 0.020 0.000 1.044 182 T CB 1.018 69.900 68.868 0.022 0.000 0.993 182 T HN 0.780 nan 8.240 nan 0.000 0.535 183 K N 0.707 121.134 120.400 0.044 0.000 2.032 183 K HA -0.190 4.150 4.320 0.034 0.000 0.209 183 K C 1.345 178.021 176.600 0.127 0.000 1.048 183 K CA 2.026 58.366 56.287 0.088 0.000 0.927 183 K CB -0.206 32.328 32.500 0.056 0.000 0.712 183 K HN 0.536 nan 8.250 nan 0.000 0.441 184 D N 0.301 120.741 120.400 0.067 0.000 2.269 184 D HA -0.097 4.563 4.640 0.034 0.000 0.208 184 D C 1.732 178.040 176.300 0.012 0.000 0.963 184 D CA 0.642 54.663 54.000 0.035 0.000 0.864 184 D CB 0.175 40.982 40.800 0.012 0.000 0.936 184 D HN 0.207 nan 8.370 nan 0.000 0.505 185 E N -0.272 119.959 120.200 0.051 0.000 2.106 185 E HA -0.177 4.193 4.350 0.034 0.000 0.192 185 E C 1.732 178.399 176.600 0.113 0.000 0.984 185 E CA 0.603 57.039 56.400 0.061 0.000 0.806 185 E CB -0.264 29.513 29.700 0.127 0.000 0.750 185 E HN 0.459 nan 8.360 nan 0.000 0.458 186 Y N 2.160 122.500 120.300 0.067 0.000 2.293 186 Y HA -0.136 4.435 4.550 0.035 0.000 0.291 186 Y C 1.829 177.814 175.900 0.141 0.000 1.137 186 Y CA 1.313 59.501 58.100 0.146 0.000 1.202 186 Y CB 0.221 38.701 38.460 0.034 0.000 0.990 186 Y HN -0.065 nan 8.280 nan 0.000 0.537 187 E N 0.120 120.300 120.200 -0.033 0.000 2.358 187 E HA -0.076 4.294 4.350 0.034 0.000 0.195 187 E C 2.049 178.539 176.600 -0.184 0.000 1.010 187 E CA 0.618 56.941 56.400 -0.129 0.000 0.856 187 E CB -0.153 29.526 29.700 -0.036 0.000 0.795 187 E HN 0.553 nan 8.360 nan 0.000 0.504 188 R N -0.226 120.091 120.500 -0.305 0.000 2.200 188 R HA 0.047 4.407 4.340 0.034 0.000 0.208 188 R C 0.465 176.499 176.300 -0.443 0.000 1.033 188 R CA 0.534 56.388 56.100 -0.411 0.000 1.000 188 R CB 0.127 30.121 30.300 -0.510 0.000 0.906 188 R HN 0.305 nan 8.270 nan 0.000 0.462 189 H N -1.806 117.220 119.070 -0.073 0.000 2.693 189 H HA 0.371 4.947 4.556 0.034 0.000 0.348 189 H C 0.420 175.594 175.328 -0.256 0.000 1.222 189 H CA -1.021 54.911 56.048 -0.193 0.000 1.270 189 H CB 1.299 30.887 29.762 -0.291 0.000 1.798 189 H HN -0.140 nan 8.280 nan 0.000 0.592 190 N N -0.354 118.201 118.700 -0.242 0.000 2.804 190 N HA -0.008 4.753 4.740 0.034 0.000 0.250 190 N C -0.350 174.937 175.510 -0.372 0.000 1.024 190 N CA 0.349 53.271 53.050 -0.214 0.000 0.995 190 N CB 0.520 38.937 38.487 -0.117 0.000 1.690 190 N HN 0.512 nan 8.380 nan 0.000 0.515 191 S N 1.143 116.584 115.700 -0.431 0.000 2.416 191 S HA 0.417 4.908 4.470 0.034 0.000 0.287 191 S C -0.937 173.318 174.600 -0.575 0.000 1.139 191 S CA -0.530 57.436 58.200 -0.390 0.000 1.058 191 S CB -0.193 62.870 63.200 -0.228 0.000 0.967 191 S HN 0.122 nan 8.310 nan 0.000 0.495 192 Y N 1.448 121.507 120.300 -0.402 0.000 2.328 192 Y HA 0.498 5.069 4.550 0.034 0.000 0.337 192 Y C 0.552 176.338 175.900 -0.191 0.000 0.966 192 Y CA -0.653 57.276 58.100 -0.286 0.000 1.136 192 Y CB 2.066 40.253 38.460 -0.456 0.000 1.170 192 Y HN 0.592 nan 8.280 nan 0.000 0.470 193 T N 2.939 117.531 114.554 0.064 0.000 2.848 193 T HA 0.430 4.801 4.350 0.034 0.000 0.285 193 T C -0.949 173.598 174.700 -0.255 0.000 0.995 193 T CA -0.749 61.314 62.100 -0.062 0.000 0.970 193 T CB 0.434 69.251 68.868 -0.085 0.000 0.976 193 T HN 0.752 nan 8.240 nan 0.000 0.441 194 c N 2.360 120.682 118.600 -0.463 0.000 2.301 194 c HA 0.754 5.345 4.570 0.034 0.000 0.323 194 c C -0.166 173.660 174.090 -0.441 0.000 1.265 194 c CA -1.033 54.793 56.329 -0.838 0.000 1.503 194 c CB -0.423 41.353 42.510 -1.224 0.000 2.195 194 c HN 0.888 nan 8.230 nan 0.000 0.477 195 E N 1.983 121.957 120.200 -0.376 0.000 2.166 195 E HA 0.595 4.966 4.350 0.034 0.000 0.275 195 E C -0.426 176.056 176.600 -0.197 0.000 0.941 195 E CA -0.367 55.901 56.400 -0.220 0.000 0.784 195 E CB 2.059 31.665 29.700 -0.156 0.000 1.115 195 E HN 0.915 nan 8.360 nan 0.000 0.399 196 A N 2.972 125.704 122.820 -0.147 0.000 2.280 196 A HA 0.320 4.660 4.320 0.034 0.000 0.320 196 A C -0.208 177.333 177.584 -0.072 0.000 1.366 196 A CA -0.578 51.385 52.037 -0.125 0.000 0.938 196 A CB 0.394 19.314 19.000 -0.134 0.000 1.157 196 A HN 0.487 nan 8.150 nan 0.000 0.536 197 T N 3.948 118.468 114.554 -0.057 0.000 2.728 197 T HA 0.376 4.746 4.350 0.034 0.000 0.296 197 T C -0.324 174.380 174.700 0.007 0.000 0.940 197 T CA 0.266 62.351 62.100 -0.025 0.000 1.013 197 T CB -0.199 68.648 68.868 -0.035 0.000 0.912 197 T HN 0.700 nan 8.240 nan 0.000 0.484 198 H N 2.235 121.256 119.070 -0.082 0.000 2.928 198 H HA 0.274 4.850 4.556 0.032 0.000 0.371 198 H C 0.733 176.036 175.328 -0.042 0.000 1.186 198 H CA -0.801 55.199 56.048 -0.080 0.000 1.134 198 H CB 1.901 31.597 29.762 -0.110 0.000 1.824 198 H HN 0.592 nan 8.280 nan 0.000 0.554 199 K N 0.138 120.374 120.400 -0.272 0.000 2.365 199 K HA -0.074 4.266 4.320 0.034 0.000 0.199 199 K C 1.178 177.826 176.600 0.080 0.000 1.045 199 K CA 1.709 57.941 56.287 -0.092 0.000 0.962 199 K CB -0.052 32.347 32.500 -0.169 0.000 0.759 199 K HN 0.473 nan 8.250 nan 0.000 0.469 200 T N -2.377 112.351 114.554 0.289 0.000 2.995 200 T HA -0.028 4.343 4.350 0.034 0.000 0.269 200 T C 0.805 175.574 174.700 0.114 0.000 1.091 200 T CA 0.416 62.642 62.100 0.211 0.000 1.128 200 T CB 0.060 69.063 68.868 0.225 0.000 0.891 200 T HN 0.149 nan 8.240 nan 0.000 0.492 201 S N 0.218 115.977 115.700 0.099 0.000 2.572 201 S HA 0.451 4.942 4.470 0.034 0.000 0.274 201 S C 1.033 175.653 174.600 0.033 0.000 1.150 201 S CA -0.131 58.100 58.200 0.051 0.000 0.944 201 S CB 1.688 64.910 63.200 0.037 0.000 1.071 201 S HN 0.419 nan 8.310 nan 0.000 0.479 202 T N 1.166 115.731 114.554 0.019 0.000 2.737 202 T HA -0.020 4.350 4.350 0.034 0.000 0.265 202 T C 1.021 175.721 174.700 0.001 0.000 1.038 202 T CA 1.211 63.315 62.100 0.007 0.000 1.144 202 T CB -0.835 68.035 68.868 0.004 0.000 0.866 202 T HN 0.871 nan 8.240 nan 0.000 0.434 203 S N 3.506 119.207 115.700 0.001 0.000 2.443 203 S HA 0.423 4.913 4.470 0.034 0.000 0.284 203 S C -2.705 171.889 174.600 -0.009 0.000 1.206 203 S CA -1.503 56.693 58.200 -0.006 0.000 1.074 203 S CB 0.174 63.371 63.200 -0.005 0.000 0.963 203 S HN 0.258 nan 8.310 nan 0.000 0.501 204 P HA 0.257 nan 4.420 nan 0.000 0.271 204 P C -0.355 176.923 177.300 -0.037 0.000 1.218 204 P CA -0.507 62.576 63.100 -0.029 0.000 0.780 204 P CB 0.357 32.032 31.700 -0.042 0.000 0.901 205 I N 2.161 122.705 120.570 -0.044 0.000 2.436 205 I HA 0.075 4.266 4.170 0.034 0.000 0.289 205 I C 0.144 176.221 176.117 -0.067 0.000 1.083 205 I CA -0.244 61.028 61.300 -0.047 0.000 1.372 205 I CB 0.353 38.326 38.000 -0.046 0.000 1.408 205 I HN -0.005 nan 8.210 nan 0.000 0.516 206 V N 6.764 126.642 119.914 -0.059 0.000 2.532 206 V HA 0.455 4.595 4.120 0.034 0.000 0.295 206 V C -0.021 176.037 176.094 -0.061 0.000 1.041 206 V CA -0.565 61.692 62.300 -0.072 0.000 0.926 206 V CB 1.773 33.561 31.823 -0.058 0.000 0.992 206 V HN 0.565 nan 8.190 nan 0.000 0.457 207 K N 2.196 122.551 120.400 -0.076 0.000 2.535 207 K HA 0.713 5.053 4.320 0.034 0.000 0.250 207 K C -1.093 175.497 176.600 -0.016 0.000 0.948 207 K CA -0.050 56.212 56.287 -0.042 0.000 0.796 207 K CB 2.121 34.593 32.500 -0.046 0.000 1.216 207 K HN 0.780 nan 8.250 nan 0.000 0.432 208 S N 2.401 118.122 115.700 0.036 0.000 2.618 208 S HA 0.831 5.321 4.470 0.034 0.000 0.277 208 S C -1.562 173.158 174.600 0.200 0.000 1.138 208 S CA -0.767 57.474 58.200 0.069 0.000 0.844 208 S CB 0.850 64.044 63.200 -0.010 0.000 1.127 208 S HN 0.520 nan 8.310 nan 0.000 0.474 209 F N -0.592 119.414 119.950 0.093 0.000 2.686 209 F HA 0.758 5.305 4.527 0.033 0.000 0.311 209 F C -1.432 174.460 175.800 0.153 0.000 1.128 209 F CA -1.010 57.050 58.000 0.101 0.000 0.946 209 F CB 0.856 39.915 39.000 0.098 0.000 1.336 209 F HN 0.339 nan 8.300 nan 0.000 0.457 210 N N 1.252 120.111 118.700 0.265 0.000 2.405 210 N HA 0.395 5.155 4.740 0.034 0.000 0.299 210 N C 0.645 176.399 175.510 0.407 0.000 1.075 210 N CA -0.855 52.300 53.050 0.175 0.000 0.884 210 N CB 2.094 40.637 38.487 0.094 0.000 1.194 210 N HN 0.845 nan 8.380 nan 0.000 0.491 211 R N 1.300 121.986 120.500 0.310 0.000 2.134 211 R HA -0.143 4.217 4.340 0.034 0.000 0.248 211 R C -0.059 176.386 176.300 0.241 0.000 1.143 211 R CA 1.433 57.719 56.100 0.310 0.000 0.957 211 R CB 0.053 30.364 30.300 0.018 0.000 0.867 211 R HN 0.613 nan 8.270 nan 0.000 0.441 212 N N 0.473 119.264 118.700 0.152 0.000 2.524 212 N HA 0.068 4.828 4.740 0.034 0.000 0.261 212 N C -1.349 174.221 175.510 0.101 0.000 0.998 212 N CA -0.248 52.869 53.050 0.112 0.000 0.915 212 N CB 1.072 39.601 38.487 0.070 0.000 1.187 212 N HN 0.115 nan 8.380 nan 0.000 0.507 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.370 4.350 0.034 0.000 0.291 213 E CA 0.000 56.449 56.400 0.082 0.000 0.976 213 E CB 0.000 29.762 29.700 0.103 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440