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 2h6c_1_A DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TDMGIIREFA KGSAIIMPGE DTTSMIFLMD GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GSNSLIGRLY PTGNNIYATA MEQTRTCWFS EECLRVIFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVAEINTYN PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG AHHVTVSKVL ACLKKENILD KKKNKFIVYN DATA SEQUENCE LEELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.665 175.800 -0.225 0.000 0.967 19 F CA 0.000 57.751 58.000 -0.416 0.000 1.383 19 F CB 0.000 38.861 39.000 -0.231 0.000 1.145 20 F N 0.976 120.978 119.950 0.086 0.000 2.576 20 F HA -0.158 4.374 4.527 0.009 0.000 0.316 20 F C -2.547 173.304 175.800 0.086 0.000 1.063 20 F CA -0.871 57.148 58.000 0.032 0.000 1.093 20 F CB -1.691 37.300 39.000 -0.015 0.000 1.399 20 F HN -0.148 nan 8.300 nan 0.000 0.819 21 P HA 0.351 nan 4.420 nan 0.000 0.276 21 P C 0.144 177.575 177.300 0.219 0.000 1.244 21 P CA -0.286 62.935 63.100 0.201 0.000 0.801 21 P CB 0.867 32.658 31.700 0.151 0.000 1.006 22 I N 0.002 120.738 120.570 0.277 0.000 2.871 22 I HA 0.272 4.448 4.170 0.009 0.000 0.284 22 I C 0.973 177.254 176.117 0.274 0.000 1.390 22 I CA -0.562 60.885 61.300 0.244 0.000 0.958 22 I CB 0.451 38.583 38.000 0.221 0.000 1.618 22 I HN 0.268 nan 8.210 nan 0.000 0.595 23 E N 3.358 123.687 120.200 0.215 0.000 2.095 23 E HA -0.300 4.055 4.350 0.009 0.000 0.212 23 E C 2.340 179.019 176.600 0.131 0.000 1.044 23 E CA 3.542 60.057 56.400 0.192 0.000 0.857 23 E CB 0.145 29.918 29.700 0.121 0.000 0.764 23 E HN 0.652 nan 8.360 nan 0.000 0.462 24 K N 0.421 120.874 120.400 0.089 0.000 2.366 24 K HA -0.147 4.178 4.320 0.009 0.000 0.202 24 K C 2.012 178.631 176.600 0.033 0.000 1.045 24 K CA 1.684 58.005 56.287 0.058 0.000 0.934 24 K CB -0.912 31.637 32.500 0.081 0.000 0.746 24 K HN 0.263 nan 8.250 nan 0.000 0.470 25 L N -0.211 120.981 121.223 -0.053 0.000 2.131 25 L HA -0.118 4.227 4.340 0.009 0.000 0.206 25 L C 2.770 179.465 176.870 -0.291 0.000 1.087 25 L CA 0.761 55.451 54.840 -0.250 0.000 0.767 25 L CB -0.162 41.472 42.059 -0.707 0.000 0.917 25 L HN 0.430 nan 8.230 nan 0.000 0.441 26 R N 0.181 120.583 120.500 -0.163 0.000 2.196 26 R HA -0.294 4.052 4.340 0.009 0.000 0.259 26 R C 1.548 177.842 176.300 -0.010 0.000 1.154 26 R CA 2.180 58.337 56.100 0.095 0.000 0.976 26 R CB -1.249 29.156 30.300 0.175 0.000 0.888 26 R HN 0.513 nan 8.270 nan 0.000 0.453 27 N N -0.666 117.946 118.700 -0.146 0.000 2.586 27 N HA -0.171 4.575 4.740 0.009 0.000 0.191 27 N C 0.365 175.525 175.510 -0.582 0.000 1.085 27 N CA 1.072 53.883 53.050 -0.398 0.000 0.921 27 N CB 0.001 38.133 38.487 -0.593 0.000 0.954 27 N HN 0.415 nan 8.380 nan 0.000 0.448 28 Y N -2.820 117.502 120.300 0.037 0.000 2.666 28 Y HA 0.104 4.659 4.550 0.008 0.000 0.260 28 Y C 1.767 177.820 175.900 0.254 0.000 1.089 28 Y CA -0.333 57.822 58.100 0.092 0.000 1.246 28 Y CB 0.204 38.653 38.460 -0.017 0.000 1.353 28 Y HN 0.096 nan 8.280 nan 0.000 0.558 29 T N -2.925 111.834 114.554 0.341 0.000 2.881 29 T HA -0.170 4.186 4.350 0.009 0.000 0.270 29 T C 1.135 175.918 174.700 0.137 0.000 1.068 29 T CA 1.589 63.834 62.100 0.240 0.000 1.131 29 T CB -0.211 68.774 68.868 0.195 0.000 0.871 29 T HN 0.051 nan 8.240 nan 0.000 0.479 30 D N 1.122 121.609 120.400 0.144 0.000 2.389 30 D HA 0.034 4.680 4.640 0.009 0.000 0.221 30 D C 1.526 177.891 176.300 0.108 0.000 0.974 30 D CA 0.791 54.850 54.000 0.098 0.000 0.923 30 D CB -0.221 40.625 40.800 0.076 0.000 0.892 30 D HN 0.574 nan 8.370 nan 0.000 0.518 31 M N -1.530 118.173 119.600 0.172 0.000 2.331 31 M HA 0.237 4.722 4.480 0.009 0.000 0.266 31 M C 1.313 177.693 176.300 0.134 0.000 1.055 31 M CA -0.136 55.261 55.300 0.160 0.000 1.048 31 M CB 0.956 33.678 32.600 0.202 0.000 1.460 31 M HN -0.194 nan 8.290 nan 0.000 0.519 32 G N 1.348 110.174 108.800 0.044 0.000 2.525 32 G HA2 0.467 4.432 3.960 0.009 0.000 0.287 32 G HA3 0.467 4.432 3.960 0.009 0.000 0.287 32 G C -0.580 174.267 174.900 -0.088 0.000 1.350 32 G CA -0.471 44.516 45.100 -0.189 0.000 1.039 32 G HN 0.131 nan 8.290 nan 0.000 0.513 33 I N -0.668 119.867 120.570 -0.058 0.000 2.359 33 I HA 0.636 4.811 4.170 0.009 0.000 0.294 33 I C -0.678 175.438 176.117 -0.001 0.000 0.987 33 I CA -1.260 60.021 61.300 -0.032 0.000 1.225 33 I CB 0.739 38.704 38.000 -0.059 0.000 1.366 33 I HN 0.356 nan 8.210 nan 0.000 0.466 34 I N 6.919 127.477 120.570 -0.020 0.000 2.331 34 I HA 0.620 4.796 4.170 0.009 0.000 0.292 34 I C 0.593 176.678 176.117 -0.052 0.000 0.998 34 I CA -0.304 61.008 61.300 0.020 0.000 1.267 34 I CB 0.712 38.721 38.000 0.015 0.000 1.386 34 I HN 0.700 nan 8.210 nan 0.000 0.476 35 R N 4.298 124.799 120.500 0.001 0.000 2.744 35 R HA 0.646 4.991 4.340 0.009 0.000 0.279 35 R C -0.866 175.347 176.300 -0.146 0.000 0.977 35 R CA -0.873 55.113 56.100 -0.190 0.000 0.906 35 R CB 2.999 33.124 30.300 -0.291 0.000 1.197 35 R HN 0.558 nan 8.270 nan 0.000 0.463 36 E N 1.732 121.648 120.200 -0.473 0.000 2.278 36 E HA 0.394 4.749 4.350 0.009 0.000 0.272 36 E C -1.632 174.661 176.600 -0.512 0.000 0.890 36 E CA -0.437 55.802 56.400 -0.268 0.000 0.770 36 E CB 1.500 31.123 29.700 -0.128 0.000 1.212 36 E HN 0.268 nan 8.360 nan 0.000 0.415 37 F N 1.713 121.685 119.950 0.037 0.000 2.493 37 F HA 0.581 5.112 4.527 0.006 0.000 0.329 37 F C 0.534 176.347 175.800 0.021 0.000 1.126 37 F CA -0.762 57.257 58.000 0.031 0.000 0.937 37 F CB 1.685 40.714 39.000 0.047 0.000 1.146 37 F HN 0.442 nan 8.300 nan 0.000 0.442 38 A N 2.992 125.900 122.820 0.146 0.000 2.296 38 A HA 0.386 4.711 4.320 0.009 0.000 0.264 38 A C 0.146 177.791 177.584 0.102 0.000 1.097 38 A CA -0.716 51.378 52.037 0.094 0.000 0.811 38 A CB 0.357 19.390 19.000 0.055 0.000 1.072 38 A HN 0.802 nan 8.150 nan 0.000 0.495 39 K N -0.414 120.028 120.400 0.071 0.000 2.448 39 K HA 0.328 4.654 4.320 0.009 0.000 0.278 39 K C 1.179 177.812 176.600 0.056 0.000 1.009 39 K CA 1.129 57.451 56.287 0.059 0.000 0.995 39 K CB -0.118 32.410 32.500 0.047 0.000 0.917 39 K HN 1.578 nan 8.250 nan 0.000 0.481 40 G N 2.007 110.834 108.800 0.044 0.000 2.320 40 G HA2 -0.273 3.693 3.960 0.009 0.000 0.242 40 G HA3 -0.273 3.693 3.960 0.009 0.000 0.242 40 G C -0.006 174.926 174.900 0.053 0.000 1.033 40 G CA 0.258 45.383 45.100 0.042 0.000 0.620 40 G HN 0.647 nan 8.290 nan 0.000 0.517 41 S N 1.414 117.164 115.700 0.084 0.000 2.549 41 S HA 0.545 5.020 4.470 0.009 0.000 0.283 41 S C 0.704 175.358 174.600 0.091 0.000 1.320 41 S CA 0.353 58.631 58.200 0.130 0.000 1.058 41 S CB 1.277 64.620 63.200 0.238 0.000 0.882 41 S HN 1.532 nan 8.310 nan 0.000 0.498 42 A N 3.408 126.292 122.820 0.108 0.000 2.362 42 A HA 0.420 4.745 4.320 0.009 0.000 0.276 42 A C 0.892 178.498 177.584 0.037 0.000 1.153 42 A CA -0.498 51.577 52.037 0.063 0.000 0.813 42 A CB -0.159 18.947 19.000 0.177 0.000 1.081 42 A HN 0.998 nan 8.150 nan 0.000 0.507 43 I N 1.751 122.219 120.570 -0.170 0.000 3.616 43 I HA 0.370 4.545 4.170 0.009 0.000 0.296 43 I C -0.331 175.738 176.117 -0.080 0.000 1.226 43 I CA 0.414 61.493 61.300 -0.367 0.000 1.394 43 I CB 0.149 37.483 38.000 -1.110 0.000 1.171 43 I HN 0.502 nan 8.210 nan 0.000 0.442 44 I N 2.503 123.030 120.570 -0.071 0.000 2.509 44 I HA 0.372 4.547 4.170 0.009 0.000 0.293 44 I C -0.567 175.612 176.117 0.103 0.000 1.020 44 I CA -0.661 60.655 61.300 0.026 0.000 1.088 44 I CB 1.994 39.975 38.000 -0.032 0.000 1.267 44 I HN 0.017 nan 8.210 nan 0.000 0.430 45 M N 5.851 125.518 119.600 0.112 0.000 2.404 45 M HA 0.487 4.972 4.480 0.009 0.000 0.338 45 M C -2.441 173.899 176.300 0.067 0.000 1.150 45 M CA -2.766 52.606 55.300 0.120 0.000 1.016 45 M CB 0.946 33.590 32.600 0.074 0.000 1.672 45 M HN 0.112 nan 8.290 nan 0.000 0.448 46 P HA 0.066 nan 4.420 nan 0.000 0.267 46 P C 0.409 177.694 177.300 -0.026 0.000 1.195 46 P CA 0.621 63.699 63.100 -0.037 0.000 0.773 46 P CB 0.283 31.905 31.700 -0.130 0.000 0.837 47 G N -0.286 108.497 108.800 -0.027 0.000 2.393 47 G HA2 0.036 4.001 3.960 0.009 0.000 0.299 47 G HA3 0.036 4.001 3.960 0.009 0.000 0.299 47 G C 0.062 174.959 174.900 -0.004 0.000 0.990 47 G CA 0.551 45.639 45.100 -0.019 0.000 1.118 47 G HN 0.895 nan 8.290 nan 0.000 0.513 48 E N -1.444 118.759 120.200 0.006 0.000 2.356 48 E HA 0.782 5.137 4.350 0.009 0.000 0.275 48 E C -0.404 176.211 176.600 0.025 0.000 0.904 48 E CA 0.224 56.636 56.400 0.020 0.000 0.757 48 E CB 0.965 nan 29.700 nan 0.000 1.232 48 E HN 1.469 nan 8.360 nan 0.000 0.442 49 D N 1.645 122.063 120.400 0.028 0.000 2.468 49 D HA 0.493 5.138 4.640 0.009 0.000 0.218 49 D C 0.282 176.608 176.300 0.043 0.000 1.155 49 D CA 0.040 54.056 54.000 0.027 0.000 0.924 49 D CB 0.037 40.847 40.800 0.018 0.000 1.029 49 D HN 0.482 nan 8.370 nan 0.000 0.515 50 T N 0.440 115.022 114.554 0.047 0.000 2.919 50 T HA 0.409 4.764 4.350 0.009 0.000 0.302 50 T C 1.420 176.147 174.700 0.045 0.000 1.031 50 T CA 0.487 62.629 62.100 0.070 0.000 1.127 50 T CB 1.308 70.203 68.868 0.046 0.000 0.952 50 T HN 0.643 nan 8.240 nan 0.000 0.540 51 T N -1.641 112.957 114.554 0.073 0.000 3.541 51 T HA 0.411 4.766 4.350 0.009 0.000 0.309 51 T C -0.195 174.544 174.700 0.065 0.000 0.973 51 T CA -0.554 61.559 62.100 0.021 0.000 0.993 51 T CB 0.087 68.953 68.868 -0.003 0.000 1.206 51 T HN 0.405 nan 8.240 nan 0.000 0.489 52 S N 1.958 117.718 115.700 0.099 0.000 2.546 52 S HA 0.630 5.106 4.470 0.009 0.000 0.272 52 S C -0.490 174.117 174.600 0.011 0.000 1.140 52 S CA -0.960 57.311 58.200 0.118 0.000 0.920 52 S CB 1.448 64.832 63.200 0.307 0.000 1.083 52 S HN 0.265 nan 8.310 nan 0.000 0.476 53 M N 2.539 122.193 119.600 0.089 0.000 2.249 53 M HA 0.291 4.776 4.480 0.009 0.000 0.340 53 M C -0.411 175.861 176.300 -0.048 0.000 1.166 53 M CA 0.221 55.577 55.300 0.093 0.000 1.115 53 M CB -0.845 31.886 32.600 0.218 0.000 1.606 53 M HN 0.539 nan 8.290 nan 0.000 0.448 54 I N 3.791 124.260 120.570 -0.168 0.000 2.390 54 I HA 0.248 4.423 4.170 0.009 0.000 0.283 54 I C -0.751 175.329 176.117 -0.062 0.000 1.016 54 I CA -0.450 60.600 61.300 -0.418 0.000 1.151 54 I CB 0.865 38.390 38.000 -0.792 0.000 1.293 54 I HN 0.419 nan 8.210 nan 0.000 0.458 55 F N 7.493 127.412 119.950 -0.052 0.000 2.411 55 F HA 0.430 4.963 4.527 0.011 0.000 0.350 55 F C -0.447 175.378 175.800 0.043 0.000 1.114 55 F CA -0.563 57.494 58.000 0.095 0.000 1.135 55 F CB 0.902 40.087 39.000 0.308 0.000 1.120 55 F HN 0.305 nan 8.300 nan 0.000 0.495 56 L N 8.804 129.613 121.223 -0.689 0.000 2.315 56 L HA 0.187 4.532 4.340 0.009 0.000 0.278 56 L C 0.907 177.413 176.870 -0.606 0.000 1.088 56 L CA -0.169 54.395 54.840 -0.460 0.000 0.899 56 L CB 0.468 42.343 42.059 -0.306 0.000 1.277 56 L HN 0.836 nan 8.230 nan 0.000 0.431 57 M N 1.032 120.420 119.600 -0.353 0.000 2.099 57 M HA 0.042 4.528 4.480 0.009 0.000 0.262 57 M C -0.051 176.209 176.300 -0.066 0.000 1.067 57 M CA 1.390 56.600 55.300 -0.151 0.000 1.124 57 M CB -0.079 32.574 32.600 0.087 0.000 1.353 57 M HN 0.415 nan 8.290 nan 0.000 0.410 58 D N -0.877 119.504 120.400 -0.031 0.000 2.871 58 D HA 0.486 5.132 4.640 0.009 0.000 0.209 58 D C -0.563 175.747 176.300 0.016 0.000 1.292 58 D CA 0.555 54.554 54.000 -0.001 0.000 0.869 58 D CB 2.360 43.177 40.800 0.028 0.000 1.663 58 D HN 0.367 nan 8.370 nan 0.000 0.557 59 G N 1.942 110.751 108.800 0.016 0.000 2.295 59 G HA2 0.207 4.173 3.960 0.009 0.000 0.155 59 G HA3 0.207 4.173 3.960 0.009 0.000 0.155 59 G C -1.435 173.481 174.900 0.026 0.000 1.307 59 G CA -0.615 44.504 45.100 0.032 0.000 1.140 59 G HN 0.456 nan 8.290 nan 0.000 0.470 60 K N -0.573 119.841 120.400 0.023 0.000 2.569 60 K HA 0.713 5.039 4.320 0.009 0.000 0.259 60 K C -1.576 175.032 176.600 0.013 0.000 0.932 60 K CA -0.447 55.857 56.287 0.029 0.000 0.833 60 K CB 1.700 34.257 32.500 0.096 0.000 1.340 60 K HN 0.582 nan 8.250 nan 0.000 0.429 61 I N 2.277 122.834 120.570 -0.022 0.000 2.545 61 I HA 0.513 4.688 4.170 0.009 0.000 0.292 61 I C -0.454 175.598 176.117 -0.108 0.000 1.040 61 I CA -0.894 60.353 61.300 -0.088 0.000 1.068 61 I CB 1.949 39.850 38.000 -0.164 0.000 1.251 61 I HN 0.612 nan 8.210 nan 0.000 0.424 62 K N 6.246 126.505 120.400 -0.234 0.000 2.185 62 K HA 0.786 5.112 4.320 0.009 0.000 0.269 62 K C -1.282 175.026 176.600 -0.488 0.000 0.987 62 K CA -0.417 55.559 56.287 -0.518 0.000 0.865 62 K CB 1.114 33.294 32.500 -0.535 0.000 1.090 62 K HN 0.460 nan 8.250 nan 0.000 0.450 63 L N 3.096 123.993 121.223 -0.544 0.000 2.343 63 L HA 0.401 4.747 4.340 0.009 0.000 0.278 63 L C -0.715 175.889 176.870 -0.442 0.000 0.996 63 L CA -0.672 53.860 54.840 -0.513 0.000 0.831 63 L CB 1.990 43.653 42.059 -0.660 0.000 1.232 63 L HN 0.687 nan 8.230 nan 0.000 0.413 64 D N 2.924 123.135 120.400 -0.314 0.000 2.185 64 D HA 0.439 5.085 4.640 0.009 0.000 0.247 64 D C -0.359 175.858 176.300 -0.138 0.000 1.027 64 D CA -0.286 53.608 54.000 -0.175 0.000 0.861 64 D CB 2.962 43.739 40.800 -0.038 0.000 1.202 64 D HN 0.347 nan 8.370 nan 0.000 0.453 65 I N 1.331 121.799 120.570 -0.168 0.000 2.440 65 I HA 0.340 4.515 4.170 0.009 0.000 0.294 65 I C -0.769 175.199 176.117 -0.249 0.000 0.995 65 I CA -0.541 60.596 61.300 -0.271 0.000 1.306 65 I CB 0.634 38.365 38.000 -0.449 0.000 1.407 65 I HN 0.222 nan 8.210 nan 0.000 0.501 66 I N 7.687 128.093 120.570 -0.273 0.000 2.411 66 I HA 0.292 4.467 4.170 0.009 0.000 0.284 66 I C -0.687 175.298 176.117 -0.219 0.000 1.012 66 I CA -0.356 60.847 61.300 -0.162 0.000 1.119 66 I CB 1.015 38.964 38.000 -0.086 0.000 1.261 66 I HN 0.402 nan 8.210 nan 0.000 0.448 67 F N 3.378 123.314 119.950 -0.024 0.000 2.399 67 F HA 0.148 4.682 4.527 0.011 0.000 0.313 67 F C 1.655 177.448 175.800 -0.012 0.000 1.202 67 F CA -0.192 57.798 58.000 -0.018 0.000 1.192 67 F CB 0.535 39.520 39.000 -0.025 0.000 1.256 67 F HN 0.447 nan 8.300 nan 0.000 0.558 68 E N 0.061 120.391 120.200 0.218 0.000 2.444 68 E HA -0.198 4.157 4.350 0.009 0.000 0.204 68 E C 0.174 176.830 176.600 0.094 0.000 1.049 68 E CA 1.248 57.719 56.400 0.118 0.000 0.872 68 E CB -0.562 29.203 29.700 0.108 0.000 0.791 68 E HN 0.475 nan 8.360 nan 0.000 0.548 69 D N -2.062 118.408 120.400 0.117 0.000 2.804 69 D HA 0.204 4.849 4.640 0.009 0.000 0.308 69 D C 0.998 177.334 176.300 0.061 0.000 1.371 69 D CA -0.007 54.033 54.000 0.067 0.000 0.823 69 D CB -0.067 40.758 40.800 0.043 0.000 1.126 69 D HN 0.023 nan 8.370 nan 0.000 0.467 70 G N 0.543 109.380 108.800 0.061 0.000 2.216 70 G HA2 -0.336 3.630 3.960 0.009 0.000 0.269 70 G HA3 -0.336 3.630 3.960 0.009 0.000 0.269 70 G C 0.496 175.425 174.900 0.049 0.000 0.981 70 G CA 0.848 45.969 45.100 0.035 0.000 0.658 70 G HN 1.025 nan 8.290 nan 0.000 0.539 71 S N -0.387 115.368 115.700 0.093 0.000 2.513 71 S HA 0.643 5.118 4.470 0.009 0.000 0.276 71 S C 0.013 174.716 174.600 0.171 0.000 1.254 71 S CA 0.178 58.436 58.200 0.095 0.000 1.053 71 S CB 2.418 65.652 63.200 0.056 0.000 0.958 71 S HN 0.631 nan 8.310 nan 0.000 0.491 72 E N 1.821 122.090 120.200 0.115 0.000 2.267 72 E HA 0.600 4.955 4.350 0.009 0.000 0.258 72 E C -0.957 175.727 176.600 0.139 0.000 1.074 72 E CA -0.843 55.622 56.400 0.108 0.000 0.915 72 E CB 0.659 30.401 29.700 0.070 0.000 1.186 72 E HN 0.628 nan 8.360 nan 0.000 0.439 73 K N 1.117 121.582 120.400 0.109 0.000 2.738 73 K HA 0.126 4.452 4.320 0.009 0.000 0.278 73 K C -1.390 175.236 176.600 0.043 0.000 1.069 73 K CA -0.496 55.857 56.287 0.110 0.000 0.942 73 K CB 0.798 33.434 32.500 0.226 0.000 1.381 73 K HN 0.661 nan 8.250 nan 0.000 0.399 74 L N 3.474 124.711 121.223 0.024 0.000 2.467 74 L HA 0.222 4.567 4.340 0.009 0.000 0.270 74 L C 0.333 177.184 176.870 -0.031 0.000 1.205 74 L CA 0.058 54.871 54.840 -0.044 0.000 0.828 74 L CB 0.396 42.437 42.059 -0.030 0.000 1.101 74 L HN 0.757 nan 8.230 nan 0.000 0.479 75 L N 2.543 123.690 121.223 -0.127 0.000 2.691 75 L HA 0.318 4.663 4.340 0.009 0.000 0.185 75 L C -0.882 175.991 176.870 0.005 0.000 1.081 75 L CA -0.232 54.535 54.840 -0.122 0.000 0.865 75 L CB 0.683 42.556 42.059 -0.311 0.000 1.370 75 L HN 0.838 nan 8.230 nan 0.000 0.488 76 Y N -3.634 116.624 120.300 -0.069 0.000 2.702 76 Y HA 0.416 4.970 4.550 0.008 0.000 0.336 76 Y C -1.477 174.345 175.900 -0.129 0.000 1.203 76 Y CA -1.724 56.389 58.100 0.022 0.000 1.072 76 Y CB 0.207 38.779 38.460 0.186 0.000 1.327 76 Y HN -0.074 nan 8.280 nan 0.000 0.456 77 Y N 1.448 121.908 120.300 0.267 0.000 2.299 77 Y HA 0.710 5.265 4.550 0.009 0.000 0.326 77 Y C 0.502 176.378 175.900 -0.040 0.000 1.164 77 Y CA 0.132 58.295 58.100 0.106 0.000 1.234 77 Y CB 1.491 40.056 38.460 0.176 0.000 1.219 77 Y HN 0.882 nan 8.280 nan 0.000 0.497 78 A N 1.479 124.234 122.820 -0.108 0.000 2.384 78 A HA 0.935 5.260 4.320 0.009 0.000 0.312 78 A C -0.105 177.076 177.584 -0.672 0.000 1.113 78 A CA 0.008 51.777 52.037 -0.446 0.000 0.779 78 A CB 1.335 20.260 19.000 -0.125 0.000 1.307 78 A HN 0.856 nan 8.150 nan 0.000 0.436 79 G N -0.797 107.488 108.800 -0.858 0.000 3.021 79 G HA2 0.556 4.521 3.960 0.009 0.000 0.290 79 G HA3 0.556 4.521 3.960 0.009 0.000 0.290 79 G C -0.100 174.700 174.900 -0.167 0.000 1.291 79 G CA 0.330 45.171 45.100 -0.432 0.000 0.834 79 G HN 1.603 nan 8.290 nan 0.000 0.564 80 S N -0.035 115.674 115.700 0.016 0.000 2.549 80 S HA 0.174 4.650 4.470 0.009 0.000 0.283 80 S C 0.883 175.459 174.600 -0.040 0.000 1.320 80 S CA 0.809 58.991 58.200 -0.029 0.000 1.058 80 S CB 0.097 63.321 63.200 0.039 0.000 0.882 80 S HN 0.803 nan 8.310 nan 0.000 0.498 81 N N 1.167 119.749 118.700 -0.197 0.000 2.753 81 N HA -0.153 4.593 4.740 0.009 0.000 0.251 81 N C -0.422 175.053 175.510 -0.057 0.000 1.097 81 N CA 1.262 54.223 53.050 -0.148 0.000 0.786 81 N CB -2.048 36.550 38.487 0.185 0.000 1.137 81 N HN 0.554 nan 8.380 nan 0.000 0.566 82 S N 0.220 115.820 115.700 -0.168 0.000 2.632 82 S HA 0.556 5.031 4.470 0.009 0.000 0.267 82 S C 0.274 174.895 174.600 0.034 0.000 1.276 82 S CA -0.464 57.719 58.200 -0.029 0.000 0.998 82 S CB 1.775 64.892 63.200 -0.139 0.000 0.953 82 S HN 0.283 nan 8.310 nan 0.000 0.547 83 L N 2.603 123.925 121.223 0.164 0.000 2.415 83 L HA 0.598 4.943 4.340 0.009 0.000 0.268 83 L C -1.127 175.852 176.870 0.183 0.000 0.984 83 L CA 0.021 55.001 54.840 0.233 0.000 0.853 83 L CB 0.608 42.873 42.059 0.343 0.000 1.215 83 L HN 0.602 nan 8.230 nan 0.000 0.419 84 I N 3.577 124.202 120.570 0.093 0.000 2.793 84 I HA 0.875 5.051 4.170 0.009 0.000 0.313 84 I C 0.370 176.495 176.117 0.014 0.000 0.998 84 I CA -0.345 60.991 61.300 0.059 0.000 1.140 84 I CB 1.921 39.891 38.000 -0.049 0.000 1.327 84 I HN 0.742 nan 8.210 nan 0.000 0.491 85 G N 1.546 110.346 108.800 0.001 0.000 3.014 85 G HA2 0.235 4.201 3.960 0.009 0.000 0.683 85 G HA3 0.235 4.201 3.960 0.009 0.000 0.683 85 G C -0.532 174.370 174.900 0.004 0.000 1.271 85 G CA -0.622 44.451 45.100 -0.045 0.000 0.843 85 G HN 0.868 nan 8.290 nan 0.000 0.612 86 R N 1.061 121.560 120.500 -0.001 0.000 2.488 86 R HA 0.461 4.806 4.340 0.009 0.000 0.317 86 R C 1.455 177.795 176.300 0.067 0.000 0.941 86 R CA 0.954 57.078 56.100 0.040 0.000 1.076 86 R CB 0.305 30.623 30.300 0.030 0.000 0.917 86 R HN 1.596 nan 8.270 nan 0.000 0.407 87 L N 1.667 122.977 121.223 0.144 0.000 2.341 87 L HA 0.302 4.647 4.340 0.009 0.000 0.214 87 L C -0.565 176.264 176.870 -0.069 0.000 1.115 87 L CA 1.044 55.948 54.840 0.107 0.000 0.820 87 L CB 0.062 42.264 42.059 0.238 0.000 0.944 87 L HN 0.788 nan 8.230 nan 0.000 0.452 88 Y N -1.143 119.170 120.300 0.022 0.000 2.524 88 Y HA 0.519 5.077 4.550 0.012 0.000 0.347 88 Y C -2.134 173.768 175.900 0.003 0.000 1.005 88 Y CA -3.914 54.194 58.100 0.014 0.000 1.025 88 Y CB -0.035 38.430 38.460 0.010 0.000 1.275 88 Y HN -0.166 nan 8.280 nan 0.000 0.460 89 P HA 0.026 nan 4.420 nan 0.000 0.261 89 P C -0.086 177.252 177.300 0.065 0.000 1.183 89 P CA 0.170 63.315 63.100 0.075 0.000 0.761 89 P CB 0.182 31.915 31.700 0.055 0.000 0.785 90 T N -0.677 113.896 114.554 0.031 0.000 3.336 90 T HA 0.398 4.754 4.350 0.009 0.000 0.384 90 T C 1.161 175.855 174.700 -0.011 0.000 1.704 90 T CA -0.405 61.699 62.100 0.006 0.000 1.334 90 T CB -0.414 68.447 68.868 -0.012 0.000 1.131 90 T HN 0.578 nan 8.240 nan 0.000 0.684 91 G N 2.719 111.517 108.800 -0.003 0.000 2.344 91 G HA2 -0.260 3.706 3.960 0.009 0.000 0.311 91 G HA3 -0.260 3.706 3.960 0.009 0.000 0.311 91 G C -0.012 174.865 174.900 -0.037 0.000 0.765 91 G CA 0.057 45.151 45.100 -0.010 0.000 0.836 91 G HN 0.697 nan 8.290 nan 0.000 0.488 92 N N -0.182 118.483 118.700 -0.057 0.000 2.461 92 N HA 0.185 4.930 4.740 0.009 0.000 0.284 92 N C -1.101 174.345 175.510 -0.106 0.000 1.049 92 N CA -0.769 52.216 53.050 -0.109 0.000 0.889 92 N CB 1.081 39.494 38.487 -0.123 0.000 1.365 92 N HN 0.078 nan 8.380 nan 0.000 0.499 93 N N 3.144 121.767 118.700 -0.129 0.000 2.420 93 N HA 0.222 4.968 4.740 0.009 0.000 0.262 93 N C -0.448 174.989 175.510 -0.120 0.000 1.144 93 N CA 0.114 53.102 53.050 -0.104 0.000 0.952 93 N CB 0.458 38.886 38.487 -0.098 0.000 1.081 93 N HN 0.473 nan 8.380 nan 0.000 0.480 94 I N 2.455 122.978 120.570 -0.079 0.000 3.100 94 I HA 0.355 4.530 4.170 0.009 0.000 0.312 94 I C -0.528 175.616 176.117 0.046 0.000 1.063 94 I CA -0.857 60.397 61.300 -0.077 0.000 1.031 94 I CB 1.556 39.483 38.000 -0.122 0.000 1.243 94 I HN 0.508 nan 8.210 nan 0.000 0.483 95 Y N 1.937 122.140 120.300 -0.162 0.000 2.323 95 Y HA 0.577 5.132 4.550 0.008 0.000 0.333 95 Y C -1.107 174.698 175.900 -0.158 0.000 1.173 95 Y CA -0.667 57.354 58.100 -0.132 0.000 1.342 95 Y CB 0.689 39.081 38.460 -0.112 0.000 1.168 95 Y HN 0.635 nan 8.280 nan 0.000 0.464 96 A N 3.343 125.952 122.820 -0.352 0.000 2.306 96 A HA 0.927 5.252 4.320 0.009 0.000 0.330 96 A C -0.530 176.755 177.584 -0.499 0.000 1.146 96 A CA -0.297 51.473 52.037 -0.445 0.000 0.827 96 A CB 1.132 19.941 19.000 -0.318 0.000 1.178 96 A HN 0.586 nan 8.150 nan 0.000 0.490 97 T N 0.123 114.411 114.554 -0.443 0.000 2.896 97 T HA 0.688 5.043 4.350 0.009 0.000 0.297 97 T C -0.299 174.277 174.700 -0.208 0.000 1.108 97 T CA -0.046 61.857 62.100 -0.329 0.000 1.004 97 T CB 1.728 70.394 68.868 -0.336 0.000 1.159 97 T HN 1.288 nan 8.240 nan 0.000 0.499 98 A N 2.500 125.253 122.820 -0.112 0.000 2.289 98 A HA 0.575 4.900 4.320 0.009 0.000 0.298 98 A C 1.240 178.825 177.584 0.002 0.000 1.208 98 A CA -0.702 51.312 52.037 -0.038 0.000 0.845 98 A CB 0.092 19.119 19.000 0.044 0.000 1.125 98 A HN 0.834 nan 8.150 nan 0.000 0.517 99 M N 1.135 120.751 119.600 0.027 0.000 2.160 99 M HA 0.033 4.519 4.480 0.009 0.000 0.264 99 M C 1.157 177.490 176.300 0.055 0.000 1.073 99 M CA 1.445 56.782 55.300 0.062 0.000 1.142 99 M CB -1.044 31.621 32.600 0.109 0.000 1.358 99 M HN 0.901 nan 8.290 nan 0.000 0.422 100 E N -0.086 120.147 120.200 0.055 0.000 2.449 100 E HA 0.352 4.708 4.350 0.009 0.000 0.254 100 E C -0.773 175.864 176.600 0.062 0.000 0.907 100 E CA -0.784 55.648 56.400 0.053 0.000 0.840 100 E CB 0.905 30.634 29.700 0.047 0.000 1.459 100 E HN -0.095 nan 8.360 nan 0.000 0.407 101 Q N 0.722 120.557 119.800 0.059 0.000 2.271 101 Q HA 0.221 4.566 4.340 0.009 0.000 0.273 101 Q C -1.309 174.737 176.000 0.076 0.000 1.051 101 Q CA 0.636 56.481 55.803 0.069 0.000 0.901 101 Q CB 0.616 29.384 28.738 0.051 0.000 1.174 101 Q HN 0.489 nan 8.270 nan 0.000 0.385 102 T N 5.180 119.801 114.554 0.112 0.000 2.886 102 T HA 0.497 4.852 4.350 0.009 0.000 0.292 102 T C -0.958 173.842 174.700 0.166 0.000 1.012 102 T CA -0.732 61.439 62.100 0.118 0.000 0.982 102 T CB 1.175 70.115 68.868 0.120 0.000 1.018 102 T HN 0.549 nan 8.240 nan 0.000 0.451 103 R N 2.228 122.803 120.500 0.124 0.000 2.343 103 R HA 0.627 4.972 4.340 0.009 0.000 0.320 103 R C -0.279 176.114 176.300 0.156 0.000 0.956 103 R CA -0.459 55.722 56.100 0.135 0.000 0.836 103 R CB 0.756 31.106 30.300 0.084 0.000 1.151 103 R HN 0.846 nan 8.270 nan 0.000 0.450 104 T N -0.153 114.558 114.554 0.263 0.000 2.932 104 T HA 0.428 4.783 4.350 0.009 0.000 0.289 104 T C -0.610 174.267 174.700 0.294 0.000 1.039 104 T CA -0.771 61.483 62.100 0.257 0.000 1.024 104 T CB 1.648 70.739 68.868 0.372 0.000 1.090 104 T HN 0.600 nan 8.240 nan 0.000 0.496 105 C N 2.954 122.386 119.300 0.220 0.000 2.345 105 C HA 0.760 5.226 4.460 0.009 0.000 0.323 105 C C -1.237 173.721 174.990 -0.052 0.000 1.276 105 C CA -0.856 58.220 59.018 0.097 0.000 1.543 105 C CB -0.847 26.857 27.740 -0.060 0.000 2.211 105 C HN 0.857 nan 8.230 nan 0.000 0.493 106 W N 4.869 126.004 121.300 -0.275 0.000 2.390 106 W HA 0.581 5.239 4.660 -0.002 0.000 0.312 106 W C -0.464 175.865 176.519 -0.316 0.000 1.123 106 W CA -0.559 56.686 57.345 -0.167 0.000 1.202 106 W CB 0.603 30.039 29.460 -0.040 0.000 1.251 106 W HN 0.558 nan 8.180 nan 0.000 0.511 107 F N 3.059 123.121 119.950 0.186 0.000 2.460 107 F HA 0.293 4.813 4.527 -0.012 0.000 0.341 107 F C 0.797 176.634 175.800 0.062 0.000 1.130 107 F CA -0.960 57.090 58.000 0.085 0.000 0.962 107 F CB 1.169 40.175 39.000 0.011 0.000 1.171 107 F HN 0.215 nan 8.300 nan 0.000 0.436 108 S N 1.476 117.314 115.700 0.230 0.000 2.614 108 S HA 0.145 4.621 4.470 0.009 0.000 0.265 108 S C 1.146 175.785 174.600 0.064 0.000 1.303 108 S CA -0.649 57.627 58.200 0.126 0.000 1.000 108 S CB 1.510 64.761 63.200 0.084 0.000 0.935 108 S HN 0.834 nan 8.310 nan 0.000 0.551 109 E N 1.185 121.399 120.200 0.023 0.000 2.033 109 E HA -0.256 4.099 4.350 0.009 0.000 0.199 109 E C 2.495 179.076 176.600 -0.031 0.000 1.011 109 E CA 1.868 58.266 56.400 -0.003 0.000 0.815 109 E CB -0.736 28.956 29.700 -0.013 0.000 0.755 109 E HN 0.898 nan 8.360 nan 0.000 0.451 110 E N 0.478 120.670 120.200 -0.015 0.000 2.097 110 E HA -0.261 4.094 4.350 0.009 0.000 0.196 110 E C 2.042 178.615 176.600 -0.045 0.000 1.000 110 E CA 1.481 57.868 56.400 -0.021 0.000 0.804 110 E CB -1.550 28.147 29.700 -0.005 0.000 0.740 110 E HN 0.514 nan 8.360 nan 0.000 0.454 111 C N -0.163 119.125 119.300 -0.020 0.000 2.413 111 C HA -0.025 4.440 4.460 0.009 0.000 0.276 111 C C 2.724 177.607 174.990 -0.179 0.000 1.248 111 C CA 1.184 60.189 59.018 -0.021 0.000 1.742 111 C CB -1.221 26.588 27.740 0.115 0.000 2.017 111 C HN 0.697 nan 8.230 nan 0.000 0.481 112 L N 0.203 121.267 121.223 -0.264 0.000 2.046 112 L HA -0.147 4.199 4.340 0.009 0.000 0.208 112 L C 2.973 179.326 176.870 -0.861 0.000 1.077 112 L CA 1.751 56.191 54.840 -0.666 0.000 0.747 112 L CB -0.669 41.051 42.059 -0.564 0.000 0.896 112 L HN 0.340 nan 8.230 nan 0.000 0.432 113 R N -0.657 119.607 120.500 -0.394 0.000 2.096 113 R HA -0.191 4.154 4.340 0.009 0.000 0.240 113 R C 2.197 178.396 176.300 -0.168 0.000 1.139 113 R CA 1.730 57.719 56.100 -0.186 0.000 0.952 113 R CB -0.706 29.563 30.300 -0.051 0.000 0.854 113 R HN 0.175 nan 8.270 nan 0.000 0.436 114 V N 1.286 121.097 119.914 -0.171 0.000 2.287 114 V HA -0.266 3.859 4.120 0.009 0.000 0.248 114 V C 2.229 178.217 176.094 -0.176 0.000 1.053 114 V CA 1.932 64.162 62.300 -0.117 0.000 1.027 114 V CB -0.458 31.317 31.823 -0.080 0.000 0.646 114 V HN 0.299 nan 8.190 nan 0.000 0.447 115 I N -0.790 119.562 120.570 -0.363 0.000 2.194 115 I HA -0.265 3.911 4.170 0.009 0.000 0.246 115 I C 2.300 178.235 176.117 -0.304 0.000 1.093 115 I CA 1.711 62.702 61.300 -0.516 0.000 1.355 115 I CB -0.476 36.985 38.000 -0.899 0.000 1.046 115 I HN 0.222 nan 8.210 nan 0.000 0.413 116 F N 0.983 120.794 119.950 -0.233 0.000 2.293 116 F HA -0.073 4.473 4.527 0.032 0.000 0.300 116 F C 2.555 178.299 175.800 -0.093 0.000 1.086 116 F CA 0.993 58.892 58.000 -0.168 0.000 1.375 116 F CB -0.876 38.036 39.000 -0.147 0.000 1.045 116 F HN -0.019 nan 8.300 nan 0.000 0.516 117 R N -0.654 119.899 120.500 0.089 0.000 2.093 117 R HA -0.040 4.305 4.340 0.009 0.000 0.224 117 R C 2.019 178.349 176.300 0.049 0.000 1.101 117 R CA 1.620 57.756 56.100 0.061 0.000 0.979 117 R CB -0.837 29.485 30.300 0.035 0.000 0.877 117 R HN 0.170 nan 8.270 nan 0.000 0.441 118 T N -0.033 114.541 114.554 0.034 0.000 2.788 118 T HA -0.139 4.216 4.350 0.009 0.000 0.268 118 T C 0.298 175.046 174.700 0.079 0.000 1.044 118 T CA 1.380 63.515 62.100 0.059 0.000 1.139 118 T CB -0.116 68.806 68.868 0.090 0.000 0.867 118 T HN 0.216 nan 8.240 nan 0.000 0.454 119 D N -0.236 120.211 120.400 0.077 0.000 2.419 119 D HA 0.151 4.796 4.640 0.009 0.000 0.219 119 D C 0.113 176.481 176.300 0.114 0.000 1.349 119 D CA -0.427 53.637 54.000 0.106 0.000 0.964 119 D CB 1.016 41.921 40.800 0.175 0.000 1.463 119 D HN 0.069 nan 8.370 nan 0.000 0.573 120 E N 2.278 122.541 120.200 0.104 0.000 2.364 120 E HA -0.041 4.314 4.350 0.009 0.000 0.196 120 E C 0.345 177.034 176.600 0.148 0.000 0.990 120 E CA 0.116 56.573 56.400 0.095 0.000 0.886 120 E CB 0.348 30.105 29.700 0.095 0.000 0.866 120 E HN 0.416 nan 8.360 nan 0.000 0.493 121 D N 0.825 121.314 120.400 0.149 0.000 2.221 121 D HA -0.179 4.466 4.640 0.009 0.000 0.204 121 D C 1.693 178.098 176.300 0.175 0.000 0.982 121 D CA 0.853 54.962 54.000 0.182 0.000 0.857 121 D CB -0.065 40.797 40.800 0.103 0.000 0.934 121 D HN 0.226 nan 8.370 nan 0.000 0.475 122 M N 0.044 119.710 119.600 0.111 0.000 2.159 122 M HA -0.077 4.409 4.480 0.009 0.000 0.263 122 M C 1.800 178.042 176.300 -0.097 0.000 1.063 122 M CA 0.945 56.294 55.300 0.082 0.000 1.110 122 M CB -0.198 32.482 32.600 0.134 0.000 1.374 122 M HN -0.048 nan 8.290 nan 0.000 0.411 123 I N -0.792 119.494 120.570 -0.475 0.000 2.145 123 I HA -0.350 3.825 4.170 0.009 0.000 0.244 123 I C 1.722 177.452 176.117 -0.644 0.000 1.075 123 I CA 1.605 62.295 61.300 -1.017 0.000 1.332 123 I CB -0.540 36.747 38.000 -1.189 0.000 1.033 123 I HN 0.187 nan 8.210 nan 0.000 0.410 124 F N 0.558 120.421 119.950 -0.145 0.000 2.407 124 F HA -0.085 4.449 4.527 0.011 0.000 0.299 124 F C 2.441 178.228 175.800 -0.021 0.000 1.097 124 F CA 0.842 58.836 58.000 -0.010 0.000 1.422 124 F CB -0.415 38.578 39.000 -0.013 0.000 1.067 124 F HN 0.097 nan 8.300 nan 0.000 0.539 125 E N 0.408 120.656 120.200 0.080 0.000 2.060 125 E HA -0.105 4.250 4.350 0.009 0.000 0.189 125 E C 2.376 178.951 176.600 -0.041 0.000 0.974 125 E CA 1.002 57.426 56.400 0.040 0.000 0.808 125 E CB -0.471 29.263 29.700 0.056 0.000 0.768 125 E HN 0.390 nan 8.360 nan 0.000 0.453 126 I N 1.181 121.683 120.570 -0.112 0.000 2.194 126 I HA -0.293 3.882 4.170 0.009 0.000 0.246 126 I C 2.417 178.338 176.117 -0.327 0.000 1.093 126 I CA 1.124 62.253 61.300 -0.286 0.000 1.355 126 I CB -0.218 37.597 38.000 -0.309 0.000 1.046 126 I HN 0.030 nan 8.210 nan 0.000 0.413 127 F N 1.795 121.525 119.950 -0.368 0.000 2.146 127 F HA -0.168 4.365 4.527 0.010 0.000 0.298 127 F C 2.390 178.139 175.800 -0.084 0.000 1.096 127 F CA 1.523 59.375 58.000 -0.246 0.000 1.275 127 F CB -0.618 38.223 39.000 -0.263 0.000 1.008 127 F HN -0.078 nan 8.300 nan 0.000 0.480 128 K N 0.251 120.596 120.400 -0.093 0.000 2.089 128 K HA -0.285 4.041 4.320 0.009 0.000 0.210 128 K C 2.116 178.701 176.600 -0.025 0.000 1.048 128 K CA 1.593 57.811 56.287 -0.114 0.000 0.926 128 K CB -0.598 31.882 32.500 -0.034 0.000 0.714 128 K HN 0.425 nan 8.250 nan 0.000 0.448 129 N N 0.102 118.807 118.700 0.007 0.000 2.058 129 N HA -0.186 4.559 4.740 0.009 0.000 0.191 129 N C 1.746 177.347 175.510 0.152 0.000 1.037 129 N CA 1.321 54.417 53.050 0.077 0.000 0.848 129 N CB -0.052 38.465 38.487 0.050 0.000 1.021 129 N HN 0.141 nan 8.380 nan 0.000 0.422 130 Y N 1.668 121.967 120.300 -0.002 0.000 2.200 130 Y HA -0.013 4.542 4.550 0.008 0.000 0.290 130 Y C 2.587 178.468 175.900 -0.032 0.000 1.137 130 Y CA 0.274 58.371 58.100 -0.005 0.000 1.163 130 Y CB -0.958 37.572 38.460 0.117 0.000 0.988 130 Y HN 0.067 nan 8.280 nan 0.000 0.518 131 L N -0.627 120.679 121.223 0.139 0.000 2.013 131 L HA -0.303 4.042 4.340 0.009 0.000 0.212 131 L C 2.196 179.050 176.870 -0.027 0.000 1.073 131 L CA 2.216 57.052 54.840 -0.006 0.000 0.753 131 L CB -0.944 41.001 42.059 -0.191 0.000 0.890 131 L HN 0.264 nan 8.230 nan 0.000 0.432 132 T N -1.051 113.475 114.554 -0.047 0.000 2.737 132 T HA -0.190 4.165 4.350 0.009 0.000 0.265 132 T C 1.865 176.450 174.700 -0.191 0.000 1.038 132 T CA 1.055 63.129 62.100 -0.045 0.000 1.144 132 T CB -0.105 68.788 68.868 0.043 0.000 0.866 132 T HN 0.255 nan 8.240 nan 0.000 0.434 133 K N 0.580 120.704 120.400 -0.461 0.000 2.034 133 K HA -0.130 4.196 4.320 0.009 0.000 0.214 133 K C 2.340 178.872 176.600 -0.114 0.000 1.051 133 K CA 1.427 57.338 56.287 -0.626 0.000 0.931 133 K CB -0.643 31.550 32.500 -0.511 0.000 0.715 133 K HN 0.150 nan 8.250 nan 0.000 0.446 134 V N 1.124 121.031 119.914 -0.012 0.000 2.295 134 V HA -0.282 3.843 4.120 0.009 0.000 0.246 134 V C 2.362 178.502 176.094 0.076 0.000 1.049 134 V CA 2.011 64.357 62.300 0.076 0.000 1.024 134 V CB -0.846 31.014 31.823 0.062 0.000 0.648 134 V HN 0.411 nan 8.190 nan 0.000 0.447 135 A N -0.533 122.313 122.820 0.043 0.000 1.903 135 A HA -0.336 3.989 4.320 0.009 0.000 0.219 135 A C 2.199 179.820 177.584 0.062 0.000 1.191 135 A CA 2.560 54.627 52.037 0.049 0.000 0.638 135 A CB -0.920 18.108 19.000 0.046 0.000 0.823 135 A HN 0.697 nan 8.150 nan 0.000 0.451 136 Y N -1.053 119.187 120.300 -0.100 0.000 2.163 136 Y HA -0.234 4.321 4.550 0.010 0.000 0.288 136 Y C 2.160 177.955 175.900 -0.175 0.000 1.136 136 Y CA 1.986 60.000 58.100 -0.144 0.000 1.147 136 Y CB -0.475 37.885 38.460 -0.168 0.000 0.987 136 Y HN 0.391 nan 8.280 nan 0.000 0.509 137 Y N -0.463 119.893 120.300 0.093 0.000 2.373 137 Y HA -0.044 4.511 4.550 0.008 0.000 0.293 137 Y C 2.564 178.434 175.900 -0.050 0.000 1.129 137 Y CA 0.551 58.636 58.100 -0.025 0.000 1.226 137 Y CB -0.479 38.035 38.460 0.090 0.000 1.000 137 Y HN 0.247 nan 8.280 nan 0.000 0.549 138 A N 0.470 123.351 122.820 0.103 0.000 1.968 138 A HA -0.173 4.152 4.320 0.009 0.000 0.217 138 A C 2.176 179.761 177.584 0.003 0.000 1.169 138 A CA 1.484 53.554 52.037 0.055 0.000 0.638 138 A CB -0.587 18.443 19.000 0.050 0.000 0.812 138 A HN 0.432 nan 8.150 nan 0.000 0.446 139 R N -0.199 120.277 120.500 -0.039 0.000 2.070 139 R HA -0.162 4.183 4.340 0.009 0.000 0.232 139 R C 2.227 178.483 176.300 -0.073 0.000 1.138 139 R CA 1.932 57.995 56.100 -0.061 0.000 0.936 139 R CB -0.409 29.835 30.300 -0.094 0.000 0.839 139 R HN 0.597 nan 8.270 nan 0.000 0.429 140 Q N -0.166 119.558 119.800 -0.126 0.000 2.291 140 Q HA -0.119 4.226 4.340 0.009 0.000 0.206 140 Q C 2.073 178.058 176.000 -0.024 0.000 0.976 140 Q CA 1.313 57.061 55.803 -0.092 0.000 0.875 140 Q CB 0.160 28.822 28.738 -0.126 0.000 0.927 140 Q HN 0.276 nan 8.270 nan 0.000 0.450 141 V N 0.732 120.642 119.914 -0.007 0.000 2.255 141 V HA -0.229 3.896 4.120 0.009 0.000 0.243 141 V C 2.306 178.383 176.094 -0.028 0.000 1.038 141 V CA 1.733 64.025 62.300 -0.013 0.000 1.008 141 V CB -0.976 30.843 31.823 -0.006 0.000 0.645 141 V HN 0.370 nan 8.190 nan 0.000 0.449 142 A N -0.378 122.430 122.820 -0.021 0.000 2.009 142 A HA -0.323 4.002 4.320 0.009 0.000 0.222 142 A C 2.040 179.615 177.584 -0.015 0.000 1.175 142 A CA 2.313 54.340 52.037 -0.018 0.000 0.651 142 A CB -0.589 18.403 19.000 -0.014 0.000 0.815 142 A HN 0.703 nan 8.150 nan 0.000 0.459 143 E N -0.876 119.313 120.200 -0.018 0.000 2.358 143 E HA 0.073 4.428 4.350 0.009 0.000 0.195 143 E C -0.110 176.491 176.600 0.002 0.000 1.010 143 E CA -0.263 56.131 56.400 -0.010 0.000 0.856 143 E CB -0.128 29.561 29.700 -0.018 0.000 0.795 143 E HN 0.675 nan 8.360 nan 0.000 0.504 144 I N 2.438 123.007 120.570 -0.002 0.000 2.741 144 I HA -0.121 4.054 4.170 0.009 0.000 0.288 144 I C 0.483 176.610 176.117 0.018 0.000 1.192 144 I CA 0.302 61.606 61.300 0.007 0.000 1.426 144 I CB 0.118 38.106 38.000 -0.020 0.000 1.367 144 I HN -0.021 nan 8.210 nan 0.000 0.563 145 N N 4.205 122.926 118.700 0.035 0.000 2.415 145 N HA 0.049 4.795 4.740 0.009 0.000 0.250 145 N C 0.992 176.541 175.510 0.064 0.000 1.127 145 N CA -0.216 52.868 53.050 0.057 0.000 0.945 145 N CB 0.561 39.087 38.487 0.064 0.000 1.196 145 N HN 0.709 nan 8.380 nan 0.000 0.499 146 T N 0.772 115.371 114.554 0.074 0.000 3.081 146 T HA -0.056 4.299 4.350 0.009 0.000 0.250 146 T C 1.340 176.096 174.700 0.095 0.000 1.100 146 T CA 0.106 62.247 62.100 0.068 0.000 1.038 146 T CB -0.338 68.560 68.868 0.051 0.000 0.962 146 T HN 0.518 nan 8.240 nan 0.000 0.516 147 Y N 3.183 123.489 120.300 0.011 0.000 2.109 147 Y HA 0.019 4.574 4.550 0.009 0.000 0.281 147 Y C 2.221 178.130 175.900 0.015 0.000 1.113 147 Y CA 1.420 59.527 58.100 0.011 0.000 1.098 147 Y CB -0.655 37.808 38.460 0.006 0.000 0.996 147 Y HN 0.098 nan 8.280 nan 0.000 0.485 148 N N 1.056 119.639 118.700 -0.194 0.000 2.011 148 N HA -0.190 4.555 4.740 0.009 0.000 0.199 148 N C -0.851 174.509 175.510 -0.249 0.000 1.047 148 N CA 2.452 55.331 53.050 -0.284 0.000 0.863 148 N CB -2.222 36.214 38.487 -0.084 0.000 1.056 148 N HN 0.338 nan 8.380 nan 0.000 0.427 149 P HA -0.082 nan 4.420 nan 0.000 0.224 149 P C 0.965 178.224 177.300 -0.068 0.000 1.142 149 P CA 1.315 64.379 63.100 -0.060 0.000 0.778 149 P CB -0.115 31.580 31.700 -0.008 0.000 0.764 150 T N -0.694 113.784 114.554 -0.127 0.000 2.901 150 T HA 0.025 4.380 4.350 0.009 0.000 0.252 150 T C 1.766 176.388 174.700 -0.130 0.000 1.035 150 T CA 0.332 62.370 62.100 -0.105 0.000 1.142 150 T CB -0.475 68.334 68.868 -0.098 0.000 0.869 150 T HN -0.093 nan 8.240 nan 0.000 0.442 151 I N 1.726 122.139 120.570 -0.262 0.000 2.113 151 I HA -0.181 3.994 4.170 0.009 0.000 0.242 151 I C 2.499 178.558 176.117 -0.096 0.000 1.064 151 I CA 1.485 62.668 61.300 -0.194 0.000 1.320 151 I CB -0.469 37.359 38.000 -0.287 0.000 1.028 151 I HN 0.116 nan 8.210 nan 0.000 0.406 152 R N -0.134 120.307 120.500 -0.098 0.000 2.103 152 R HA -0.190 4.156 4.340 0.009 0.000 0.242 152 R C 2.311 178.591 176.300 -0.033 0.000 1.142 152 R CA 1.566 57.633 56.100 -0.055 0.000 0.960 152 R CB -0.363 29.905 30.300 -0.053 0.000 0.858 152 R HN 0.369 nan 8.270 nan 0.000 0.439 153 I N 0.763 121.323 120.570 -0.018 0.000 2.179 153 I HA -0.308 3.868 4.170 0.009 0.000 0.242 153 I C 2.242 178.428 176.117 0.115 0.000 1.088 153 I CA 1.424 62.738 61.300 0.024 0.000 1.357 153 I CB -0.506 37.547 38.000 0.088 0.000 1.051 153 I HN 0.210 nan 8.210 nan 0.000 0.409 154 L N 0.211 121.508 121.223 0.124 0.000 2.017 154 L HA -0.228 4.118 4.340 0.009 0.000 0.208 154 L C 2.769 179.740 176.870 0.169 0.000 1.073 154 L CA 1.346 56.294 54.840 0.180 0.000 0.745 154 L CB -0.744 41.361 42.059 0.076 0.000 0.894 154 L HN 0.142 nan 8.230 nan 0.000 0.432 155 R N 0.366 120.916 120.500 0.084 0.000 2.133 155 R HA -0.264 4.082 4.340 0.009 0.000 0.245 155 R C 2.230 178.588 176.300 0.096 0.000 1.137 155 R CA 2.011 58.165 56.100 0.091 0.000 0.947 155 R CB -0.814 29.505 30.300 0.032 0.000 0.865 155 R HN 0.204 nan 8.270 nan 0.000 0.437 156 L N -0.198 121.022 121.223 -0.005 0.000 1.997 156 L HA -0.204 4.142 4.340 0.009 0.000 0.216 156 L C 2.002 178.790 176.870 -0.137 0.000 1.074 156 L CA 1.988 56.755 54.840 -0.121 0.000 0.763 156 L CB -0.704 41.184 42.059 -0.285 0.000 0.890 156 L HN 0.279 nan 8.230 nan 0.000 0.434 157 F N -2.089 117.828 119.950 -0.055 0.000 2.186 157 F HA -0.217 4.315 4.527 0.009 0.000 0.299 157 F C 2.352 178.160 175.800 0.013 0.000 1.090 157 F CA 1.807 59.732 58.000 -0.126 0.000 1.307 157 F CB -0.680 38.170 39.000 -0.250 0.000 1.019 157 F HN 0.254 nan 8.300 nan 0.000 0.489 158 Y N 1.229 121.611 120.300 0.137 0.000 2.092 158 Y HA -0.247 4.309 4.550 0.009 0.000 0.282 158 Y C 2.471 178.405 175.900 0.056 0.000 1.126 158 Y CA 1.923 60.067 58.100 0.073 0.000 1.111 158 Y CB -0.812 37.668 38.460 0.034 0.000 0.987 158 Y HN -0.018 nan 8.280 nan 0.000 0.489 159 E N 0.567 120.760 120.200 -0.012 0.000 2.068 159 E HA -0.234 4.122 4.350 0.009 0.000 0.207 159 E C 2.103 178.644 176.600 -0.099 0.000 1.032 159 E CA 1.880 58.220 56.400 -0.099 0.000 0.839 159 E CB -0.804 28.908 29.700 0.020 0.000 0.758 159 E HN 0.450 nan 8.360 nan 0.000 0.457 160 L N 0.519 121.743 121.223 0.002 0.000 1.971 160 L HA -0.244 4.101 4.340 0.009 0.000 0.215 160 L C 2.835 179.736 176.870 0.051 0.000 1.072 160 L CA 2.095 56.980 54.840 0.074 0.000 0.758 160 L CB -1.696 40.531 42.059 0.280 0.000 0.889 160 L HN 0.524 nan 8.230 nan 0.000 0.433 161 C N 0.014 119.378 119.300 0.107 0.000 2.413 161 C HA -0.112 4.353 4.460 0.009 0.000 0.276 161 C C 2.349 177.233 174.990 -0.177 0.000 1.236 161 C CA 0.951 59.984 59.018 0.025 0.000 1.735 161 C CB -1.087 26.686 27.740 0.055 0.000 2.031 161 C HN 0.678 nan 8.230 nan 0.000 0.474 162 S N 0.008 115.500 115.700 -0.347 0.000 3.983 162 S HA 0.463 4.939 4.470 0.009 0.000 0.194 162 S C 0.457 174.925 174.600 -0.219 0.000 1.464 162 S CA 0.544 58.524 58.200 -0.368 0.000 1.021 162 S CB -0.243 62.582 63.200 -0.624 0.000 1.424 162 S HN 1.261 nan 8.310 nan 0.000 0.473 163 S N 0.107 115.730 115.700 -0.128 0.000 1.512 163 S HA 0.029 4.504 4.470 0.009 0.000 0.155 163 S C 0.724 175.293 174.600 -0.052 0.000 0.623 163 S CA -0.183 57.970 58.200 -0.077 0.000 1.671 163 S CB -0.563 62.591 63.200 -0.076 0.000 0.969 163 S HN 0.404 nan 8.310 nan 0.000 0.348 164 Q N 1.743 121.509 119.800 -0.058 0.000 2.211 164 Q HA 0.502 4.847 4.340 0.009 0.000 0.242 164 Q C 0.748 176.712 176.000 -0.060 0.000 0.825 164 Q CA 0.810 56.578 55.803 -0.058 0.000 0.951 164 Q CB 1.092 29.788 28.738 -0.071 0.000 1.130 164 Q HN 0.719 nan 8.270 nan 0.000 0.496 165 G N 0.468 109.247 108.800 -0.034 0.000 2.503 165 G HA2 0.439 4.405 3.960 0.009 0.000 0.257 165 G HA3 0.439 4.405 3.960 0.009 0.000 0.257 165 G C -0.748 174.232 174.900 0.133 0.000 1.214 165 G CA -0.221 44.898 45.100 0.033 0.000 0.839 165 G HN -0.110 nan 8.290 nan 0.000 0.559 166 K N 0.806 121.280 120.400 0.122 0.000 2.616 166 K HA 0.215 4.541 4.320 0.009 0.000 0.241 166 K C 0.054 176.614 176.600 -0.066 0.000 0.961 166 K CA -0.736 55.570 56.287 0.031 0.000 0.942 166 K CB 1.161 33.645 32.500 -0.026 0.000 1.153 166 K HN 0.479 nan 8.250 nan 0.000 0.452 167 R N 3.102 123.471 120.500 -0.218 0.000 2.480 167 R HA 0.085 4.430 4.340 0.009 0.000 0.303 167 R C -1.078 175.067 176.300 -0.258 0.000 0.985 167 R CA 0.307 56.086 56.100 -0.535 0.000 1.051 167 R CB 0.207 30.096 30.300 -0.684 0.000 0.935 167 R HN 0.294 nan 8.270 nan 0.000 0.410 168 V N 6.488 126.269 119.914 -0.222 0.000 2.325 168 V HA 0.291 4.416 4.120 0.009 0.000 0.280 168 V C 1.177 177.197 176.094 -0.122 0.000 1.016 168 V CA 0.477 62.700 62.300 -0.127 0.000 0.818 168 V CB 0.923 32.696 31.823 -0.085 0.000 1.019 168 V HN 1.146 nan 8.190 nan 0.000 0.434 169 G N 5.061 113.797 108.800 -0.106 0.000 2.672 169 G HA2 -0.383 3.583 3.960 0.009 0.000 0.332 169 G HA3 -0.383 3.583 3.960 0.009 0.000 0.332 169 G C 0.876 175.718 174.900 -0.096 0.000 1.213 169 G CA 0.945 45.998 45.100 -0.077 0.000 0.980 169 G HN 0.586 nan 8.290 nan 0.000 0.548 170 D N 1.476 121.849 120.400 -0.045 0.000 2.269 170 D HA 0.150 4.796 4.640 0.009 0.000 0.208 170 D C 1.893 178.178 176.300 -0.026 0.000 0.963 170 D CA 1.842 55.836 54.000 -0.011 0.000 0.864 170 D CB -0.148 40.684 40.800 0.054 0.000 0.936 170 D HN 0.780 nan 8.370 nan 0.000 0.505 171 T N -3.132 111.372 114.554 -0.082 0.000 2.804 171 T HA 0.556 4.911 4.350 0.009 0.000 0.272 171 T C -0.729 173.869 174.700 -0.170 0.000 0.986 171 T CA -0.799 61.285 62.100 -0.027 0.000 0.999 171 T CB 1.447 70.300 68.868 -0.026 0.000 1.307 171 T HN -0.150 nan 8.240 nan 0.000 0.586 172 Y N -0.397 119.867 120.300 -0.060 0.000 2.421 172 Y HA 0.544 5.099 4.550 0.009 0.000 0.339 172 Y C 0.054 175.890 175.900 -0.106 0.000 0.996 172 Y CA -0.937 57.125 58.100 -0.062 0.000 1.046 172 Y CB 2.103 40.545 38.460 -0.030 0.000 1.226 172 Y HN 0.684 nan 8.280 nan 0.000 0.445 173 E N 3.171 123.380 120.200 0.015 0.000 2.202 173 E HA 0.672 5.028 4.350 0.009 0.000 0.272 173 E C -1.387 175.096 176.600 -0.197 0.000 0.951 173 E CA -0.945 55.394 56.400 -0.102 0.000 0.813 173 E CB 2.229 31.876 29.700 -0.090 0.000 1.151 173 E HN 0.374 nan 8.360 nan 0.000 0.398 174 I N 1.014 121.336 120.570 -0.414 0.000 2.498 174 I HA 0.168 4.343 4.170 0.009 0.000 0.290 174 I C -0.150 175.750 176.117 -0.362 0.000 1.032 174 I CA -0.413 60.590 61.300 -0.495 0.000 1.073 174 I CB 2.154 39.562 38.000 -0.987 0.000 1.251 174 I HN 0.299 nan 8.210 nan 0.000 0.426 175 T N 6.886 121.313 114.554 -0.212 0.000 3.400 175 T HA 0.528 4.883 4.350 0.009 0.000 0.364 175 T C -0.342 174.299 174.700 -0.098 0.000 1.636 175 T CA -0.154 61.870 62.100 -0.127 0.000 1.211 175 T CB -0.412 68.407 68.868 -0.083 0.000 1.180 175 T HN 0.548 nan 8.240 nan 0.000 0.730 176 M N 4.533 124.076 119.600 -0.096 0.000 2.149 176 M HA 0.403 4.888 4.480 0.009 0.000 0.273 176 M C -2.736 173.581 176.300 0.029 0.000 0.972 176 M CA -2.020 53.255 55.300 -0.042 0.000 0.984 176 M CB 2.057 34.613 32.600 -0.073 0.000 1.699 176 M HN -0.006 nan 8.290 nan 0.000 0.462 177 P HA 0.202 nan 4.420 nan 0.000 0.268 177 P C -1.427 175.915 177.300 0.069 0.000 1.204 177 P CA -0.198 62.930 63.100 0.047 0.000 0.768 177 P CB 0.818 32.533 31.700 0.025 0.000 0.842 178 L N 2.643 123.920 121.223 0.090 0.000 2.673 178 L HA 0.183 4.528 4.340 0.009 0.000 0.255 178 L C -0.042 176.867 176.870 0.065 0.000 1.015 178 L CA -0.169 54.717 54.840 0.077 0.000 0.930 178 L CB 0.828 42.959 42.059 0.120 0.000 1.185 178 L HN 0.431 nan 8.230 nan 0.000 0.457 179 S N 2.180 117.901 115.700 0.035 0.000 2.579 179 S HA 0.173 4.648 4.470 0.009 0.000 0.275 179 S C 0.926 175.539 174.600 0.022 0.000 1.345 179 S CA -0.178 58.039 58.200 0.029 0.000 1.031 179 S CB 0.893 64.101 63.200 0.014 0.000 0.892 179 S HN 0.706 nan 8.310 nan 0.000 0.529 180 Q N 1.262 121.080 119.800 0.029 0.000 2.181 180 Q HA -0.193 4.152 4.340 0.009 0.000 0.205 180 Q C 2.049 178.053 176.000 0.007 0.000 0.980 180 Q CA 1.500 57.318 55.803 0.026 0.000 0.862 180 Q CB -0.303 28.451 28.738 0.027 0.000 0.905 180 Q HN 0.832 nan 8.270 nan 0.000 0.429 181 K N 0.867 121.265 120.400 -0.003 0.000 1.978 181 K HA -0.153 4.172 4.320 0.009 0.000 0.214 181 K C 2.292 178.874 176.600 -0.030 0.000 1.049 181 K CA 1.676 57.949 56.287 -0.023 0.000 0.939 181 K CB -0.036 32.448 32.500 -0.026 0.000 0.721 181 K HN 0.019 nan 8.250 nan 0.000 0.441 182 S N 1.116 116.801 115.700 -0.024 0.000 2.392 182 S HA -0.193 4.283 4.470 0.009 0.000 0.232 182 S C 1.939 176.511 174.600 -0.047 0.000 1.041 182 S CA 1.658 59.839 58.200 -0.032 0.000 1.026 182 S CB -0.318 62.867 63.200 -0.026 0.000 0.845 182 S HN 0.289 nan 8.310 nan 0.000 0.465 183 I N 1.008 121.549 120.570 -0.048 0.000 2.202 183 I HA -0.110 4.066 4.170 0.009 0.000 0.242 183 I C 2.737 178.823 176.117 -0.051 0.000 1.091 183 I CA 1.189 62.446 61.300 -0.072 0.000 1.368 183 I CB -0.833 37.129 38.000 -0.063 0.000 1.058 183 I HN 0.383 nan 8.210 nan 0.000 0.410 184 G N 0.165 108.948 108.800 -0.029 0.000 2.422 184 G HA2 -0.223 3.742 3.960 0.009 0.000 0.218 184 G HA3 -0.223 3.742 3.960 0.009 0.000 0.218 184 G C 1.505 176.382 174.900 -0.038 0.000 1.146 184 G CA 0.562 45.646 45.100 -0.026 0.000 0.769 184 G HN 0.398 nan 8.290 nan 0.000 0.547 185 E N -0.168 120.005 120.200 -0.044 0.000 2.110 185 E HA -0.045 4.310 4.350 0.009 0.000 0.193 185 E C 2.417 178.994 176.600 -0.039 0.000 0.988 185 E CA 0.570 56.944 56.400 -0.043 0.000 0.804 185 E CB -0.097 29.578 29.700 -0.042 0.000 0.745 185 E HN 0.493 nan 8.360 nan 0.000 0.458 186 I N 0.559 121.101 120.570 -0.046 0.000 2.406 186 I HA -0.162 4.013 4.170 0.009 0.000 0.249 186 I C 2.420 178.510 176.117 -0.045 0.000 1.122 186 I CA 1.338 62.609 61.300 -0.049 0.000 1.431 186 I CB -0.011 37.949 38.000 -0.066 0.000 1.087 186 I HN 0.180 nan 8.210 nan 0.000 0.424 187 T N -2.553 111.974 114.554 -0.045 0.000 3.040 187 T HA 0.259 4.614 4.350 0.009 0.000 0.250 187 T C 1.411 176.099 174.700 -0.021 0.000 1.058 187 T CA 0.346 62.424 62.100 -0.037 0.000 0.988 187 T CB 0.427 69.271 68.868 -0.040 0.000 0.993 187 T HN 0.427 nan 8.240 nan 0.000 0.519 188 G N 1.285 110.075 108.800 -0.018 0.000 2.298 188 G HA2 0.115 4.080 3.960 0.009 0.000 0.287 188 G HA3 0.115 4.080 3.960 0.009 0.000 0.287 188 G C 0.054 174.962 174.900 0.013 0.000 1.075 188 G CA -0.118 44.979 45.100 -0.006 0.000 0.960 188 G HN 1.223 nan 8.290 nan 0.000 0.502 189 A N 0.212 123.042 122.820 0.016 0.000 2.365 189 A HA 0.745 5.071 4.320 0.009 0.000 0.318 189 A C 0.178 177.810 177.584 0.080 0.000 1.091 189 A CA -0.575 51.495 52.037 0.054 0.000 0.763 189 A CB 1.026 20.051 19.000 0.042 0.000 1.248 189 A HN 0.705 nan 8.150 nan 0.000 0.442 190 H N 1.561 120.649 119.070 0.030 0.000 2.790 190 H HA 0.028 4.589 4.556 0.009 0.000 0.358 190 H C 1.228 176.638 175.328 0.137 0.000 1.103 190 H CA 0.767 56.847 56.048 0.054 0.000 1.426 190 H CB 0.807 30.609 29.762 0.067 0.000 1.424 190 H HN 0.965 nan 8.280 nan 0.000 0.599 191 H N 3.242 122.140 119.070 -0.287 0.000 2.521 191 H HA -0.072 4.489 4.556 0.009 0.000 0.286 191 H C 1.625 176.977 175.328 0.040 0.000 1.034 191 H CA 1.105 57.079 56.048 -0.124 0.000 1.278 191 H CB -0.811 28.827 29.762 -0.206 0.000 1.386 191 H HN 0.260 nan 8.280 nan 0.000 0.567 192 V N 1.458 121.684 119.914 0.519 0.000 2.283 192 V HA -0.240 3.886 4.120 0.009 0.000 0.243 192 V C 2.514 178.704 176.094 0.160 0.000 1.039 192 V CA 2.307 64.766 62.300 0.265 0.000 1.016 192 V CB -0.813 31.248 31.823 0.396 0.000 0.650 192 V HN 0.550 nan 8.190 nan 0.000 0.449 193 T N 0.151 114.835 114.554 0.216 0.000 2.607 193 T HA -0.241 4.114 4.350 0.009 0.000 0.267 193 T C 1.926 176.678 174.700 0.087 0.000 1.049 193 T CA 1.852 64.023 62.100 0.119 0.000 1.162 193 T CB -0.637 68.304 68.868 0.121 0.000 0.863 193 T HN 0.243 nan 8.240 nan 0.000 0.424 194 V N 1.737 121.709 119.914 0.097 0.000 2.278 194 V HA -0.247 3.879 4.120 0.009 0.000 0.251 194 V C 2.817 178.937 176.094 0.043 0.000 1.062 194 V CA 2.291 64.632 62.300 0.069 0.000 1.038 194 V CB -0.973 30.888 31.823 0.064 0.000 0.646 194 V HN 0.497 nan 8.190 nan 0.000 0.447 195 S N -0.203 115.505 115.700 0.014 0.000 2.355 195 S HA -0.226 4.250 4.470 0.009 0.000 0.222 195 S C 1.965 176.563 174.600 -0.004 0.000 1.031 195 S CA 1.898 60.089 58.200 -0.015 0.000 0.993 195 S CB -0.316 62.843 63.200 -0.068 0.000 0.859 195 S HN 0.800 nan 8.310 nan 0.000 0.453 196 K N 1.466 121.870 120.400 0.007 0.000 2.103 196 K HA 0.044 4.369 4.320 0.009 0.000 0.204 196 K C 1.799 178.403 176.600 0.007 0.000 1.052 196 K CA 1.014 57.306 56.287 0.007 0.000 0.945 196 K CB -0.371 32.138 32.500 0.014 0.000 0.722 196 K HN 0.135 nan 8.250 nan 0.000 0.443 197 V N 1.913 121.837 119.914 0.017 0.000 2.343 197 V HA -0.222 3.904 4.120 0.009 0.000 0.247 197 V C 2.435 178.520 176.094 -0.016 0.000 1.051 197 V CA 1.561 63.867 62.300 0.010 0.000 1.036 197 V CB -0.448 31.393 31.823 0.031 0.000 0.654 197 V HN 0.322 nan 8.190 nan 0.000 0.451 198 L N 0.059 121.275 121.223 -0.010 0.000 1.970 198 L HA -0.224 4.122 4.340 0.009 0.000 0.212 198 L C 2.769 179.610 176.870 -0.048 0.000 1.071 198 L CA 1.939 56.751 54.840 -0.047 0.000 0.751 198 L CB -0.819 41.231 42.059 -0.015 0.000 0.889 198 L HN 0.374 nan 8.230 nan 0.000 0.432 199 A N -0.565 122.241 122.820 -0.023 0.000 1.940 199 A HA -0.287 4.039 4.320 0.009 0.000 0.219 199 A C 2.354 179.926 177.584 -0.020 0.000 1.176 199 A CA 1.921 53.947 52.037 -0.018 0.000 0.631 199 A CB -1.114 17.880 19.000 -0.011 0.000 0.814 199 A HN 0.751 nan 8.150 nan 0.000 0.446 200 C N -1.828 117.460 119.300 -0.021 0.000 2.673 200 C HA 0.439 4.905 4.460 0.009 0.000 0.264 200 C C 2.263 177.238 174.990 -0.026 0.000 1.304 200 C CA 0.156 59.163 59.018 -0.018 0.000 1.727 200 C CB -1.586 26.147 27.740 -0.011 0.000 1.932 200 C HN 0.469 nan 8.230 nan 0.000 0.563 201 L N 1.366 122.562 121.223 -0.044 0.000 2.046 201 L HA -0.125 4.220 4.340 0.009 0.000 0.208 201 L C 3.052 179.904 176.870 -0.029 0.000 1.077 201 L CA 2.003 56.807 54.840 -0.061 0.000 0.747 201 L CB -0.567 41.406 42.059 -0.143 0.000 0.896 201 L HN 0.412 nan 8.230 nan 0.000 0.432 202 K N 0.549 120.934 120.400 -0.024 0.000 2.025 202 K HA -0.230 4.096 4.320 0.009 0.000 0.207 202 K C 2.458 179.056 176.600 -0.004 0.000 1.049 202 K CA 1.847 58.143 56.287 0.015 0.000 0.933 202 K CB -0.023 32.484 32.500 0.013 0.000 0.714 202 K HN 0.179 nan 8.250 nan 0.000 0.438 203 K N 1.605 121.996 120.400 -0.016 0.000 1.978 203 K HA -0.166 4.159 4.320 0.009 0.000 0.214 203 K C 1.643 178.225 176.600 -0.031 0.000 1.049 203 K CA 2.023 58.295 56.287 -0.024 0.000 0.939 203 K CB -1.058 31.430 32.500 -0.019 0.000 0.721 203 K HN 0.461 nan 8.250 nan 0.000 0.441 204 E N 0.604 120.791 120.200 -0.022 0.000 2.520 204 E HA -0.037 4.318 4.350 0.009 0.000 0.201 204 E C -0.445 176.145 176.600 -0.016 0.000 1.122 204 E CA 0.031 56.419 56.400 -0.020 0.000 0.896 204 E CB -0.294 29.397 29.700 -0.015 0.000 0.891 204 E HN 0.495 nan 8.360 nan 0.000 0.533 205 N N -0.220 118.465 118.700 -0.025 0.000 2.776 205 N HA -0.214 4.531 4.740 0.009 0.000 0.250 205 N C 0.552 176.130 175.510 0.113 0.000 1.112 205 N CA 0.543 53.572 53.050 -0.034 0.000 0.733 205 N CB -1.175 37.257 38.487 -0.092 0.000 1.097 205 N HN 0.325 nan 8.380 nan 0.000 0.558 206 I N -0.153 120.488 120.570 0.119 0.000 2.628 206 I HA 0.150 4.325 4.170 0.009 0.000 0.255 206 I C 1.070 177.280 176.117 0.155 0.000 1.119 206 I CA 0.769 62.142 61.300 0.122 0.000 1.448 206 I CB 0.273 38.293 38.000 0.034 0.000 1.133 206 I HN 0.220 nan 8.210 nan 0.000 0.438 207 L N -0.770 120.532 121.223 0.133 0.000 2.794 207 L HA 0.512 4.857 4.340 0.009 0.000 0.261 207 L C -2.516 174.382 176.870 0.046 0.000 0.989 207 L CA -0.802 54.055 54.840 0.029 0.000 0.900 207 L CB 2.639 44.582 42.059 -0.193 0.000 1.473 207 L HN -0.127 nan 8.230 nan 0.000 0.414 208 D N 2.388 122.805 120.400 0.028 0.000 2.964 208 D HA 0.295 4.940 4.640 0.009 0.000 0.234 208 D C -1.856 174.477 176.300 0.055 0.000 1.223 208 D CA -0.383 53.658 54.000 0.068 0.000 0.889 208 D CB 2.922 43.851 40.800 0.214 0.000 1.609 208 D HN 0.669 nan 8.370 nan 0.000 0.523 209 K N 3.629 124.058 120.400 0.049 0.000 2.263 209 K HA 0.298 4.624 4.320 0.009 0.000 0.272 209 K C -0.044 176.628 176.600 0.119 0.000 1.033 209 K CA -0.490 55.880 56.287 0.138 0.000 0.884 209 K CB 1.296 33.879 32.500 0.137 0.000 1.107 209 K HN 0.327 nan 8.250 nan 0.000 0.460 210 K N 1.796 122.273 120.400 0.128 0.000 2.488 210 K HA 0.174 4.499 4.320 0.009 0.000 0.255 210 K C 1.503 178.158 176.600 0.092 0.000 1.036 210 K CA 0.140 56.481 56.287 0.090 0.000 0.990 210 K CB 0.445 32.986 32.500 0.069 0.000 1.304 210 K HN 0.490 nan 8.250 nan 0.000 0.505 211 K N 0.642 121.081 120.400 0.065 0.000 2.076 211 K HA -0.094 4.231 4.320 0.009 0.000 0.204 211 K C 1.332 177.964 176.600 0.054 0.000 1.051 211 K CA 1.886 58.207 56.287 0.057 0.000 0.949 211 K CB -0.933 31.591 32.500 0.039 0.000 0.726 211 K HN 0.694 nan 8.250 nan 0.000 0.443 212 N N -0.305 118.419 118.700 0.039 0.000 2.373 212 N HA 0.107 4.852 4.740 0.009 0.000 0.181 212 N C -0.038 175.476 175.510 0.007 0.000 1.082 212 N CA 0.407 53.469 53.050 0.020 0.000 0.885 212 N CB 0.550 39.041 38.487 0.007 0.000 0.977 212 N HN 0.383 nan 8.380 nan 0.000 0.462 213 K N -0.089 120.327 120.400 0.027 0.000 2.543 213 K HA 0.335 4.660 4.320 0.009 0.000 0.255 213 K C -1.839 174.808 176.600 0.078 0.000 0.934 213 K CA -0.671 55.606 56.287 -0.017 0.000 0.810 213 K CB 1.478 33.967 32.500 -0.020 0.000 1.315 213 K HN 0.035 nan 8.250 nan 0.000 0.433 214 F N 2.393 122.361 119.950 0.030 0.000 2.450 214 F HA 0.763 5.296 4.527 0.009 0.000 0.332 214 F C -0.734 175.039 175.800 -0.045 0.000 1.093 214 F CA -1.154 56.854 58.000 0.014 0.000 1.003 214 F CB 0.675 39.721 39.000 0.077 0.000 1.151 214 F HN 0.136 nan 8.300 nan 0.000 0.474 215 I N 3.598 124.226 120.570 0.097 0.000 2.406 215 I HA 0.424 4.600 4.170 0.009 0.000 0.290 215 I C -0.655 175.301 176.117 -0.267 0.000 0.999 215 I CA -0.795 60.422 61.300 -0.139 0.000 1.124 215 I CB 1.875 39.704 38.000 -0.284 0.000 1.289 215 I HN 0.540 nan 8.210 nan 0.000 0.441 216 V N 7.111 126.929 119.914 -0.160 0.000 2.427 216 V HA 0.215 4.340 4.120 0.009 0.000 0.286 216 V C -0.017 175.971 176.094 -0.177 0.000 1.034 216 V CA -0.083 62.158 62.300 -0.098 0.000 0.893 216 V CB 1.206 33.093 31.823 0.106 0.000 0.982 216 V HN 0.661 nan 8.190 nan 0.000 0.452 217 Y N 2.333 122.701 120.300 0.113 0.000 2.442 217 Y HA 0.324 4.879 4.550 0.009 0.000 0.250 217 Y C 1.308 177.269 175.900 0.102 0.000 1.113 217 Y CA -0.085 58.072 58.100 0.095 0.000 1.273 217 Y CB 0.773 39.264 38.460 0.053 0.000 1.138 217 Y HN 0.602 nan 8.280 nan 0.000 0.522 218 N N 0.366 119.203 118.700 0.229 0.000 2.725 218 N HA 0.015 4.761 4.740 0.009 0.000 0.225 218 N C 0.407 175.998 175.510 0.135 0.000 1.465 218 N CA 0.055 53.211 53.050 0.176 0.000 0.830 218 N CB -0.019 38.559 38.487 0.152 0.000 1.460 218 N HN 0.170 nan 8.380 nan 0.000 0.538 219 L N 1.915 123.211 121.223 0.122 0.000 2.051 219 L HA -0.209 4.137 4.340 0.009 0.000 0.214 219 L C 2.316 179.251 176.870 0.108 0.000 1.076 219 L CA 3.108 57.991 54.840 0.071 0.000 0.758 219 L CB -0.741 41.254 42.059 -0.106 0.000 0.890 219 L HN 0.516 nan 8.230 nan 0.000 0.433 220 E N -0.613 119.652 120.200 0.108 0.000 2.136 220 E HA -0.359 3.997 4.350 0.009 0.000 0.202 220 E C 2.054 178.719 176.600 0.107 0.000 1.019 220 E CA 1.864 58.321 56.400 0.094 0.000 0.819 220 E CB -0.846 nan 29.700 nan 0.000 0.739 220 E HN 0.767 nan 8.360 nan 0.000 0.458 221 E N -0.960 119.313 120.200 0.121 0.000 2.099 221 E HA 0.052 4.407 4.350 0.009 0.000 0.191 221 E C 1.995 178.660 176.600 0.108 0.000 0.962 221 E CA 0.565 57.047 56.400 0.135 0.000 0.826 221 E CB -0.244 29.509 29.700 0.089 0.000 0.788 221 E HN 0.309 nan 8.360 nan 0.000 0.461 222 L N 2.140 123.414 121.223 0.085 0.000 1.997 222 L HA -0.300 4.045 4.340 0.009 0.000 0.227 222 L C 2.224 179.115 176.870 0.035 0.000 1.087 222 L CA 2.710 57.594 54.840 0.073 0.000 0.797 222 L CB -1.137 40.990 42.059 0.114 0.000 0.902 222 L HN 0.273 nan 8.230 nan 0.000 0.441 223 K N -2.070 118.319 120.400 -0.020 0.000 2.113 223 K HA -0.279 4.046 4.320 0.009 0.000 0.208 223 K C 2.333 178.830 176.600 -0.172 0.000 1.047 223 K CA 1.573 57.664 56.287 -0.326 0.000 0.928 223 K CB -0.343 31.911 32.500 -0.410 0.000 0.716 223 K HN 0.532 nan 8.250 nan 0.000 0.446 224 H N 0.786 119.791 119.070 -0.108 0.000 2.421 224 H HA -0.054 4.507 4.556 0.009 0.000 0.298 224 H C 0.285 175.579 175.328 -0.057 0.000 1.087 224 H CA 1.159 57.165 56.048 -0.070 0.000 1.330 224 H CB -0.022 29.722 29.762 -0.030 0.000 1.388 224 H HN 0.163 nan 8.280 nan 0.000 0.526 225 L N 1.486 122.767 121.223 0.097 0.000 2.598 225 L HA 0.310 4.655 4.340 0.009 0.000 0.241 225 L C -0.288 176.590 176.870 0.012 0.000 1.244 225 L CA -0.320 54.549 54.840 0.049 0.000 1.198 225 L CB -0.095 41.979 42.059 0.025 0.000 1.448 225 L HN 0.068 nan 8.230 nan 0.000 0.406 226 S N 0.000 115.701 115.700 0.002 0.000 2.498 226 S HA 0.000 4.475 4.470 0.009 0.000 0.327 226 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 226 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517