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 3ljf_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.415 177.584 -0.281 0.000 1.274 1 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 2 F N 0.998 120.966 119.950 0.029 0.000 2.410 2 F HA 0.552 5.077 4.527 -0.003 0.000 0.334 2 F C 1.011 176.815 175.800 0.008 0.000 1.134 2 F CA 0.680 58.698 58.000 0.030 0.000 1.227 2 F CB 0.959 39.987 39.000 0.046 0.000 1.194 2 F HN 0.625 nan 8.300 nan 0.000 0.571 3 E N 0.778 121.097 120.200 0.199 0.000 2.299 3 E HA 0.443 4.790 4.350 -0.003 0.000 0.265 3 E C -1.556 175.063 176.600 0.032 0.000 0.911 3 E CA -1.274 55.173 56.400 0.078 0.000 0.789 3 E CB 2.125 31.846 29.700 0.033 0.000 1.246 3 E HN 0.347 nan 8.360 nan 0.000 0.427 4 L N 4.138 125.324 121.223 -0.061 0.000 2.369 4 L HA 0.293 4.631 4.340 -0.003 0.000 0.279 4 L C -2.219 174.587 176.870 -0.106 0.000 1.108 4 L CA -1.324 53.403 54.840 -0.190 0.000 0.852 4 L CB -0.007 41.882 42.059 -0.284 0.000 1.169 4 L HN 0.345 nan 8.230 nan 0.000 0.452 5 P HA 0.143 nan 4.420 nan 0.000 0.272 5 P C -0.580 176.744 177.300 0.040 0.000 1.230 5 P CA -0.367 62.740 63.100 0.012 0.000 0.788 5 P CB 0.577 32.315 31.700 0.064 0.000 0.949 6 S N 0.739 116.425 115.700 -0.024 0.000 2.585 6 S HA 0.152 4.620 4.470 -0.003 0.000 0.273 6 S C 0.406 174.854 174.600 -0.254 0.000 1.339 6 S CA -0.449 57.694 58.200 -0.095 0.000 1.028 6 S CB 0.023 63.154 63.200 -0.115 0.000 0.906 6 S HN 0.345 nan 8.310 nan 0.000 0.528 7 L N 3.276 124.181 121.223 -0.529 0.000 2.426 7 L HA 0.286 4.624 4.340 -0.003 0.000 0.271 7 L C -1.644 174.808 176.870 -0.697 0.000 1.169 7 L CA -1.528 52.808 54.840 -0.839 0.000 0.836 7 L CB 0.038 41.467 42.059 -1.050 0.000 1.112 7 L HN 0.430 nan 8.230 nan 0.000 0.465 8 P HA 0.028 nan 4.420 nan 0.000 0.242 8 P C -1.717 175.266 177.300 -0.529 0.000 1.197 8 P CA 0.758 63.468 63.100 -0.650 0.000 0.765 8 P CB -0.044 31.345 31.700 -0.517 0.000 0.936 9 Y N -4.028 116.183 120.300 -0.149 0.000 2.689 9 Y HA 0.720 5.268 4.550 -0.004 0.000 0.333 9 Y C -0.252 175.565 175.900 -0.139 0.000 1.208 9 Y CA -3.044 54.984 58.100 -0.120 0.000 1.055 9 Y CB 0.056 38.457 38.460 -0.099 0.000 1.304 9 Y HN -0.248 nan 8.280 nan 0.000 0.455 10 A N 0.938 123.818 122.820 0.101 0.000 2.448 10 A HA 0.389 4.707 4.320 -0.003 0.000 0.239 10 A C 0.801 178.413 177.584 0.048 0.000 1.080 10 A CA 0.162 52.213 52.037 0.024 0.000 0.779 10 A CB -0.360 18.648 19.000 0.012 0.000 1.026 10 A HN 0.892 nan 8.150 nan 0.000 0.499 11 I N -0.615 119.947 120.570 -0.013 0.000 2.916 11 I HA -0.054 4.114 4.170 -0.003 0.000 0.267 11 I C 0.833 176.956 176.117 0.009 0.000 1.263 11 I CA 1.467 62.759 61.300 -0.013 0.000 1.471 11 I CB -0.777 37.199 38.000 -0.040 0.000 1.089 11 I HN 0.552 nan 8.210 nan 0.000 0.468 12 D N 0.690 121.092 120.400 0.004 0.000 2.398 12 D HA 0.252 4.890 4.640 -0.003 0.000 0.210 12 D C 1.832 178.121 176.300 -0.018 0.000 1.094 12 D CA 0.561 54.558 54.000 -0.005 0.000 0.839 12 D CB -0.199 40.595 40.800 -0.010 0.000 0.963 12 D HN 0.278 nan 8.370 nan 0.000 0.506 13 A N 0.683 123.495 122.820 -0.014 0.000 2.070 13 A HA 0.014 4.332 4.320 -0.003 0.000 0.220 13 A C 2.011 179.528 177.584 -0.111 0.000 1.159 13 A CA 0.715 52.721 52.037 -0.051 0.000 0.656 13 A CB -0.585 18.398 19.000 -0.027 0.000 0.800 13 A HN 0.341 nan 8.150 nan 0.000 0.453 14 L N -0.164 120.990 121.223 -0.117 0.000 2.592 14 L HA 0.092 4.430 4.340 -0.003 0.000 0.227 14 L C 0.107 176.950 176.870 -0.045 0.000 1.127 14 L CA -0.315 54.466 54.840 -0.099 0.000 0.884 14 L CB -0.279 41.724 42.059 -0.094 0.000 1.065 14 L HN 0.264 nan 8.230 nan 0.000 0.457 15 E N 2.304 122.463 120.200 -0.067 0.000 2.413 15 E HA -0.000 4.348 4.350 -0.003 0.000 0.263 15 E C -1.495 174.964 176.600 -0.235 0.000 1.015 15 E CA -0.811 55.523 56.400 -0.110 0.000 0.916 15 E CB 0.738 30.396 29.700 -0.071 0.000 0.947 15 E HN 0.065 nan 8.360 nan 0.000 0.440 16 P HA 0.074 nan 4.420 nan 0.000 0.268 16 P C 0.522 177.671 177.300 -0.252 0.000 1.329 16 P CA 0.278 63.212 63.100 -0.276 0.000 0.899 16 P CB 0.328 31.900 31.700 -0.213 0.000 1.378 17 H N 0.629 119.757 119.070 0.096 0.000 2.299 17 H HA 0.136 4.690 4.556 -0.003 0.000 0.302 17 H C 1.035 176.522 175.328 0.264 0.000 1.078 17 H CA 0.914 57.076 56.048 0.189 0.000 1.323 17 H CB 0.002 29.828 29.762 0.108 0.000 1.381 17 H HN 0.205 nan 8.280 nan 0.000 0.498 18 I N 1.701 122.428 120.570 0.262 0.000 2.466 18 I HA 0.093 4.261 4.170 -0.003 0.000 0.289 18 I C 0.165 176.372 176.117 0.151 0.000 1.026 18 I CA -0.714 60.755 61.300 0.282 0.000 1.078 18 I CB 1.993 40.207 38.000 0.356 0.000 1.249 18 I HN 0.081 nan 8.210 nan 0.000 0.429 19 S N 5.014 120.787 115.700 0.123 0.000 2.593 19 S HA 0.136 4.604 4.470 -0.003 0.000 0.269 19 S C 1.100 175.761 174.600 0.101 0.000 1.334 19 S CA -0.454 57.791 58.200 0.075 0.000 1.015 19 S CB 1.489 64.713 63.200 0.039 0.000 0.912 19 S HN 0.825 nan 8.310 nan 0.000 0.541 20 K N 0.982 121.419 120.400 0.063 0.000 2.103 20 K HA -0.221 4.097 4.320 -0.003 0.000 0.207 20 K C 2.021 178.678 176.600 0.095 0.000 1.048 20 K CA 1.884 58.206 56.287 0.057 0.000 0.930 20 K CB -0.294 32.223 32.500 0.028 0.000 0.716 20 K HN 0.854 nan 8.250 nan 0.000 0.444 21 E N -0.388 119.886 120.200 0.123 0.000 2.072 21 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 21 E C 1.561 178.360 176.600 0.330 0.000 0.985 21 E CA 1.564 58.090 56.400 0.211 0.000 0.801 21 E CB 0.052 29.877 29.700 0.207 0.000 0.750 21 E HN 0.333 nan 8.360 nan 0.000 0.452 22 T N 1.515 116.235 114.554 0.276 0.000 2.746 22 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 22 T C 1.841 176.792 174.700 0.418 0.000 1.039 22 T CA 1.048 63.360 62.100 0.355 0.000 1.142 22 T CB -0.132 68.932 68.868 0.327 0.000 0.866 22 T HN 0.167 nan 8.240 nan 0.000 0.444 23 L N 1.044 122.438 121.223 0.286 0.000 2.046 23 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 23 L C 2.848 179.793 176.870 0.125 0.000 1.077 23 L CA 1.560 56.502 54.840 0.170 0.000 0.747 23 L CB -0.720 41.357 42.059 0.031 0.000 0.896 23 L HN 0.522 nan 8.230 nan 0.000 0.432 24 E N -0.267 119.986 120.200 0.088 0.000 2.106 24 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 24 E C 2.077 178.610 176.600 -0.111 0.000 0.984 24 E CA 1.235 57.606 56.400 -0.050 0.000 0.806 24 E CB -0.419 29.191 29.700 -0.151 0.000 0.750 24 E HN 0.345 nan 8.360 nan 0.000 0.458 25 F N 0.944 120.979 119.950 0.141 0.000 2.149 25 F HA -0.020 4.505 4.527 -0.004 0.000 0.294 25 F C 2.573 178.558 175.800 0.309 0.000 1.095 25 F CA 1.569 59.665 58.000 0.160 0.000 1.276 25 F CB -0.507 38.590 39.000 0.163 0.000 1.023 25 F HN 0.091 nan 8.300 nan 0.000 0.480 26 H N -1.800 117.549 119.070 0.465 0.000 2.321 26 H HA -0.209 4.345 4.556 -0.004 0.000 0.300 26 H C 2.450 178.105 175.328 0.545 0.000 1.087 26 H CA 1.729 58.084 56.048 0.512 0.000 1.319 26 H CB -0.037 30.146 29.762 0.702 0.000 1.379 26 H HN 0.244 nan 8.280 nan 0.000 0.501 27 H N -0.645 118.616 119.070 0.318 0.000 2.370 27 H HA 0.001 4.555 4.556 -0.004 0.000 0.304 27 H C 2.273 177.616 175.328 0.024 0.000 1.055 27 H CA 1.109 57.208 56.048 0.085 0.000 1.373 27 H CB -0.142 29.254 29.762 -0.610 0.000 1.423 27 H HN 0.456 nan 8.280 nan 0.000 0.533 28 G N 1.103 109.858 108.800 -0.074 0.000 2.422 28 G HA2 -0.148 3.809 3.960 -0.003 0.000 0.218 28 G HA3 -0.148 3.809 3.960 -0.003 0.000 0.218 28 G C 1.663 176.449 174.900 -0.191 0.000 1.140 28 G CA 0.311 45.300 45.100 -0.185 0.000 0.775 28 G HN 0.276 nan 8.290 nan 0.000 0.545 29 K N -0.589 119.739 120.400 -0.120 0.000 2.274 29 K HA 0.167 4.485 4.320 -0.003 0.000 0.219 29 K C 2.086 178.560 176.600 -0.211 0.000 1.058 29 K CA 0.165 56.348 56.287 -0.174 0.000 0.920 29 K CB -0.764 31.632 32.500 -0.173 0.000 1.124 29 K HN 0.199 nan 8.250 nan 0.000 0.464 30 H N 0.826 119.814 119.070 -0.138 0.000 2.267 30 H HA -0.154 4.400 4.556 -0.004 0.000 0.297 30 H C 2.260 177.360 175.328 -0.380 0.000 1.080 30 H CA 1.991 57.837 56.048 -0.336 0.000 1.278 30 H CB -0.380 29.153 29.762 -0.381 0.000 1.365 30 H HN 0.436 nan 8.280 nan 0.000 0.489 31 H N 0.369 119.366 119.070 -0.122 0.000 2.319 31 H HA -0.167 4.387 4.556 -0.003 0.000 0.299 31 H C 2.438 177.701 175.328 -0.108 0.000 1.092 31 H CA 1.149 57.146 56.048 -0.086 0.000 1.302 31 H CB 0.221 30.058 29.762 0.125 0.000 1.373 31 H HN 0.196 nan 8.280 nan 0.000 0.497 32 N N -0.336 118.294 118.700 -0.117 0.000 2.061 32 N HA -0.150 4.588 4.740 -0.003 0.000 0.193 32 N C 1.803 177.231 175.510 -0.137 0.000 1.030 32 N CA 2.235 55.175 53.050 -0.183 0.000 0.856 32 N CB -0.429 37.930 38.487 -0.213 0.000 1.023 32 N HN 0.242 nan 8.380 nan 0.000 0.424 33 T N -0.586 113.837 114.554 -0.219 0.000 2.833 33 T HA -0.117 4.231 4.350 -0.003 0.000 0.269 33 T C 1.171 175.763 174.700 -0.179 0.000 1.054 33 T CA 1.161 63.115 62.100 -0.244 0.000 1.135 33 T CB -0.410 68.234 68.868 -0.374 0.000 0.869 33 T HN 0.302 nan 8.240 nan 0.000 0.466 34 Y N 0.748 121.035 120.300 -0.021 0.000 2.293 34 Y HA -0.010 4.538 4.550 -0.003 0.000 0.291 34 Y C 2.453 178.358 175.900 0.008 0.000 1.137 34 Y CA -0.279 57.819 58.100 -0.002 0.000 1.202 34 Y CB -0.947 37.516 38.460 0.005 0.000 0.990 34 Y HN 0.043 nan 8.280 nan 0.000 0.537 35 V N -0.284 119.714 119.914 0.141 0.000 2.307 35 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 35 V C 2.467 178.614 176.094 0.089 0.000 1.045 35 V CA 1.735 64.097 62.300 0.102 0.000 1.024 35 V CB -1.070 30.779 31.823 0.043 0.000 0.651 35 V HN 0.400 nan 8.190 nan 0.000 0.449 36 V N -1.206 118.731 119.914 0.037 0.000 2.427 36 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 36 V C 2.258 178.382 176.094 0.049 0.000 1.051 36 V CA 1.955 64.274 62.300 0.031 0.000 1.048 36 V CB -0.894 30.923 31.823 -0.009 0.000 0.666 36 V HN 0.483 nan 8.190 nan 0.000 0.456 37 K N 0.024 120.454 120.400 0.050 0.000 2.057 37 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 37 K C 2.159 178.810 176.600 0.085 0.000 1.049 37 K CA 1.730 58.056 56.287 0.065 0.000 0.931 37 K CB -0.451 32.096 32.500 0.079 0.000 0.714 37 K HN 0.459 nan 8.250 nan 0.000 0.440 38 L N 2.061 123.343 121.223 0.097 0.000 2.017 38 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 38 L C 1.511 178.471 176.870 0.151 0.000 1.073 38 L CA 1.768 56.665 54.840 0.095 0.000 0.745 38 L CB -0.584 41.505 42.059 0.051 0.000 0.894 38 L HN 0.130 nan 8.230 nan 0.000 0.432 39 N N 0.019 118.822 118.700 0.171 0.000 2.348 39 N HA -0.113 4.625 4.740 -0.003 0.000 0.185 39 N C 1.673 177.247 175.510 0.106 0.000 1.019 39 N CA 1.275 54.421 53.050 0.160 0.000 0.880 39 N CB -0.503 38.058 38.487 0.124 0.000 0.965 39 N HN 0.566 nan 8.380 nan 0.000 0.437 40 G N -0.486 108.368 108.800 0.089 0.000 2.683 40 G HA2 0.037 3.994 3.960 -0.003 0.000 0.213 40 G HA3 0.037 3.994 3.960 -0.003 0.000 0.213 40 G C 1.483 176.431 174.900 0.079 0.000 1.142 40 G CA -0.039 45.103 45.100 0.070 0.000 0.793 40 G HN 0.221 nan 8.290 nan 0.000 0.534 41 L N 0.500 121.779 121.223 0.094 0.000 2.463 41 L HA 0.262 4.600 4.340 -0.003 0.000 0.219 41 L C 2.512 179.463 176.870 0.134 0.000 1.088 41 L CA 0.249 55.149 54.840 0.101 0.000 0.849 41 L CB -0.045 42.066 42.059 0.086 0.000 1.012 41 L HN 0.333 nan 8.230 nan 0.000 0.468 42 I N -2.843 117.820 120.570 0.154 0.000 3.030 42 I HA 0.154 4.322 4.170 -0.003 0.000 0.270 42 I C -1.518 174.691 176.117 0.153 0.000 1.211 42 I CA -0.560 60.861 61.300 0.202 0.000 1.479 42 I CB -1.395 36.755 38.000 0.250 0.000 1.105 42 I HN -0.002 nan 8.210 nan 0.000 0.447 43 P HA 0.085 nan 4.420 nan 0.000 0.262 43 P C 1.023 178.365 177.300 0.070 0.000 1.182 43 P CA 1.890 65.035 63.100 0.075 0.000 0.761 43 P CB 0.718 32.452 31.700 0.056 0.000 0.795 44 G N 1.860 110.693 108.800 0.055 0.000 2.417 44 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.233 44 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.233 44 G C 0.552 175.478 174.900 0.042 0.000 1.103 44 G CA 0.511 45.637 45.100 0.042 0.000 0.647 44 G HN 0.818 nan 8.290 nan 0.000 0.512 45 T N -0.365 114.231 114.554 0.071 0.000 2.726 45 T HA 0.468 4.816 4.350 -0.003 0.000 0.294 45 T C 1.630 176.330 174.700 0.001 0.000 1.013 45 T CA 0.899 63.034 62.100 0.058 0.000 0.996 45 T CB 1.305 70.271 68.868 0.164 0.000 1.016 45 T HN 0.763 nan 8.240 nan 0.000 0.529 46 K N 0.116 120.432 120.400 -0.141 0.000 2.283 46 K HA -0.099 4.219 4.320 -0.003 0.000 0.202 46 K C 1.321 177.805 176.600 -0.192 0.000 1.048 46 K CA 1.314 57.465 56.287 -0.227 0.000 0.948 46 K CB -0.490 31.787 32.500 -0.371 0.000 0.742 46 K HN 0.642 nan 8.250 nan 0.000 0.458 47 F N 2.234 122.225 119.950 0.069 0.000 2.748 47 F HA 0.101 4.625 4.527 -0.004 0.000 0.299 47 F C 2.299 178.163 175.800 0.108 0.000 1.154 47 F CA 0.551 58.608 58.000 0.095 0.000 1.446 47 F CB -0.311 38.757 39.000 0.113 0.000 1.112 47 F HN 0.194 nan 8.300 nan 0.000 0.584 48 E N 1.343 121.675 120.200 0.219 0.000 2.108 48 E HA -0.289 4.059 4.350 -0.003 0.000 0.203 48 E C 0.688 177.345 176.600 0.095 0.000 1.022 48 E CA 1.939 58.425 56.400 0.143 0.000 0.823 48 E CB -0.273 29.474 29.700 0.078 0.000 0.744 48 E HN 0.391 nan 8.360 nan 0.000 0.456 49 N N -0.434 118.316 118.700 0.084 0.000 2.467 49 N HA 0.145 4.883 4.740 -0.003 0.000 0.278 49 N C -1.304 174.259 175.510 0.088 0.000 1.306 49 N CA -0.212 52.868 53.050 0.050 0.000 0.905 49 N CB 0.715 39.216 38.487 0.023 0.000 1.236 49 N HN -0.032 nan 8.380 nan 0.000 0.509 50 K N 0.083 120.584 120.400 0.168 0.000 2.095 50 K HA 0.393 4.711 4.320 -0.003 0.000 0.252 50 K C 0.260 177.026 176.600 0.278 0.000 0.977 50 K CA -0.749 55.661 56.287 0.205 0.000 0.900 50 K CB 1.274 33.931 32.500 0.262 0.000 1.060 50 K HN 0.101 nan 8.250 nan 0.000 0.449 51 S N 0.832 116.681 115.700 0.247 0.000 2.624 51 S HA 0.035 4.503 4.470 -0.003 0.000 0.263 51 S C 1.125 175.937 174.600 0.352 0.000 1.287 51 S CA -0.639 57.751 58.200 0.317 0.000 0.990 51 S CB 0.587 63.916 63.200 0.216 0.000 0.950 51 S HN 0.598 nan 8.310 nan 0.000 0.561 52 L N 1.012 122.446 121.223 0.351 0.000 2.012 52 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 52 L C 2.472 179.357 176.870 0.025 0.000 1.073 52 L CA 1.978 56.813 54.840 -0.008 0.000 0.748 52 L CB -1.314 40.701 42.059 -0.073 0.000 0.891 52 L HN 0.916 nan 8.230 nan 0.000 0.431 53 E N -0.657 119.605 120.200 0.104 0.000 2.110 53 E HA -0.254 4.094 4.350 -0.003 0.000 0.193 53 E C 2.034 178.631 176.600 -0.006 0.000 0.988 53 E CA 1.493 57.896 56.400 0.004 0.000 0.804 53 E CB -0.076 29.656 29.700 0.054 0.000 0.745 53 E HN 0.634 nan 8.360 nan 0.000 0.458 54 E N 0.375 120.617 120.200 0.070 0.000 2.150 54 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 54 E C 2.009 178.678 176.600 0.115 0.000 0.985 54 E CA 0.657 57.111 56.400 0.090 0.000 0.814 54 E CB 0.030 29.806 29.700 0.128 0.000 0.752 54 E HN 0.264 nan 8.360 nan 0.000 0.466 55 I N 0.236 120.867 120.570 0.101 0.000 2.286 55 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 55 I C 2.486 178.575 176.117 -0.048 0.000 1.104 55 I CA 0.623 61.949 61.300 0.044 0.000 1.397 55 I CB -0.106 37.859 38.000 -0.058 0.000 1.072 55 I HN 0.073 nan 8.210 nan 0.000 0.417 56 V N -0.314 119.542 119.914 -0.097 0.000 2.626 56 V HA -0.244 3.874 4.120 -0.003 0.000 0.252 56 V C 2.050 178.172 176.094 0.046 0.000 1.067 56 V CA 1.798 64.038 62.300 -0.101 0.000 1.081 56 V CB -0.278 31.363 31.823 -0.303 0.000 0.686 56 V HN 0.564 nan 8.190 nan 0.000 0.468 57 C N 1.323 120.618 119.300 -0.009 0.000 2.562 57 C HA 0.229 4.687 4.460 -0.003 0.000 0.266 57 C C 2.167 177.188 174.990 0.051 0.000 1.382 57 C CA 0.789 59.806 59.018 -0.003 0.000 1.742 57 C CB -1.312 26.400 27.740 -0.047 0.000 1.812 57 C HN 0.854 nan 8.230 nan 0.000 0.559 58 S N -0.939 114.833 115.700 0.119 0.000 3.009 58 S HA 0.209 4.677 4.470 -0.003 0.000 0.254 58 S C 0.085 174.861 174.600 0.294 0.000 1.004 58 S CA -0.087 58.223 58.200 0.183 0.000 1.119 58 S CB -0.207 63.127 63.200 0.224 0.000 1.075 58 S HN 0.483 nan 8.310 nan 0.000 0.618 59 S N 0.186 115.998 115.700 0.187 0.000 2.715 59 S HA 0.857 5.325 4.470 -0.003 0.000 0.307 59 S C -1.226 173.444 174.600 0.118 0.000 1.119 59 S CA -0.487 57.790 58.200 0.127 0.000 0.937 59 S CB 1.685 64.709 63.200 -0.294 0.000 1.150 59 S HN 0.138 nan 8.310 nan 0.000 0.521 60 D N -1.494 118.972 120.400 0.110 0.000 2.714 60 D HA 0.690 5.327 4.640 -0.003 0.000 0.278 60 D C 1.216 177.591 176.300 0.125 0.000 1.102 60 D CA 0.478 54.520 54.000 0.069 0.000 1.108 60 D CB 1.155 41.998 40.800 0.072 0.000 1.444 60 D HN 0.857 nan 8.370 nan 0.000 0.568 61 G N 0.157 109.011 108.800 0.090 0.000 2.638 61 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.458 61 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.458 61 G C 1.201 176.197 174.900 0.160 0.000 1.250 61 G CA 1.495 46.666 45.100 0.118 0.000 0.928 61 G HN 0.667 nan 8.290 nan 0.000 0.584 62 G N -1.231 107.642 108.800 0.122 0.000 2.442 62 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.219 62 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.219 62 G C 1.850 176.794 174.900 0.073 0.000 1.141 62 G CA 2.004 47.171 45.100 0.111 0.000 0.763 62 G HN 0.859 nan 8.290 nan 0.000 0.554 63 V N 0.232 120.165 119.914 0.031 0.000 2.343 63 V HA -0.116 4.002 4.120 -0.003 0.000 0.247 63 V C 2.290 178.320 176.094 -0.106 0.000 1.051 63 V CA 1.849 64.096 62.300 -0.088 0.000 1.036 63 V CB -0.564 31.083 31.823 -0.293 0.000 0.654 63 V HN 0.418 nan 8.190 nan 0.000 0.451 64 F N 1.612 121.474 119.950 -0.148 0.000 2.075 64 F HA -0.192 4.335 4.527 -0.001 0.000 0.297 64 F C 2.184 177.941 175.800 -0.072 0.000 1.113 64 F CA 2.249 60.174 58.000 -0.125 0.000 1.218 64 F CB -0.619 38.332 39.000 -0.081 0.000 0.984 64 F HN 0.207 nan 8.300 nan 0.000 0.472 65 N N 0.232 118.966 118.700 0.057 0.000 2.061 65 N HA -0.266 4.472 4.740 -0.003 0.000 0.193 65 N C 1.476 176.874 175.510 -0.186 0.000 1.030 65 N CA 1.512 54.549 53.050 -0.021 0.000 0.856 65 N CB -0.309 38.275 38.487 0.162 0.000 1.023 65 N HN 0.398 nan 8.380 nan 0.000 0.424 66 N N 0.786 119.427 118.700 -0.099 0.000 2.171 66 N HA -0.042 4.695 4.740 -0.003 0.000 0.184 66 N C 1.790 177.183 175.510 -0.194 0.000 1.021 66 N CA 0.891 53.897 53.050 -0.072 0.000 0.854 66 N CB -0.239 38.290 38.487 0.070 0.000 0.994 66 N HN 0.209 nan 8.380 nan 0.000 0.426 67 A N 1.408 124.070 122.820 -0.264 0.000 1.898 67 A HA 0.047 4.364 4.320 -0.003 0.000 0.216 67 A C 2.405 179.796 177.584 -0.322 0.000 1.181 67 A CA 1.797 53.648 52.037 -0.309 0.000 0.620 67 A CB -0.721 18.075 19.000 -0.341 0.000 0.819 67 A HN 0.314 nan 8.150 nan 0.000 0.442 68 A N -1.249 121.245 122.820 -0.543 0.000 1.902 68 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 68 A C 2.126 179.520 177.584 -0.317 0.000 1.181 68 A CA 1.641 53.345 52.037 -0.555 0.000 0.623 68 A CB -0.475 17.865 19.000 -1.100 0.000 0.818 68 A HN 0.473 nan 8.150 nan 0.000 0.443 69 Q N -0.349 119.212 119.800 -0.399 0.000 2.124 69 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 69 Q C 2.097 178.019 176.000 -0.130 0.000 0.977 69 Q CA 1.326 56.881 55.803 -0.413 0.000 0.850 69 Q CB -0.414 27.600 28.738 -1.206 0.000 0.901 69 Q HN 0.786 nan 8.270 nan 0.000 0.429 70 I N -1.022 119.504 120.570 -0.074 0.000 2.226 70 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 70 I C 2.170 178.371 176.117 0.139 0.000 1.100 70 I CA 1.162 62.557 61.300 0.159 0.000 1.374 70 I CB -0.308 37.767 38.000 0.124 0.000 1.057 70 I HN 0.265 nan 8.210 nan 0.000 0.413 71 W N 2.037 123.280 121.300 -0.096 0.000 2.381 71 W HA -0.179 4.480 4.660 -0.002 0.000 0.301 71 W C 2.378 178.835 176.519 -0.105 0.000 1.205 71 W CA 1.372 58.673 57.345 -0.074 0.000 1.285 71 W CB -0.122 29.245 29.460 -0.155 0.000 1.133 71 W HN 0.068 nan 8.180 nan 0.000 0.521 72 N N -0.519 118.190 118.700 0.015 0.000 2.084 72 N HA -0.196 4.542 4.740 -0.003 0.000 0.190 72 N C 1.296 176.477 175.510 -0.549 0.000 1.030 72 N CA 2.063 54.870 53.050 -0.405 0.000 0.849 72 N CB -1.093 36.721 38.487 -1.121 0.000 1.012 72 N HN 0.310 nan 8.380 nan 0.000 0.423 73 H N -0.004 118.821 119.070 -0.408 0.000 2.353 73 H HA 0.021 4.575 4.556 -0.004 0.000 0.300 73 H C 1.984 176.994 175.328 -0.530 0.000 1.090 73 H CA 1.790 57.516 56.048 -0.537 0.000 1.327 73 H CB -0.509 28.703 29.762 -0.917 0.000 1.383 73 H HN 0.155 nan 8.280 nan 0.000 0.508 74 T N 0.503 114.979 114.554 -0.129 0.000 2.684 74 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 74 T C 1.735 176.350 174.700 -0.141 0.000 1.036 74 T CA 1.419 63.573 62.100 0.090 0.000 1.148 74 T CB -0.543 68.370 68.868 0.075 0.000 0.863 74 T HN 0.216 nan 8.240 nan 0.000 0.436 75 F N 0.635 120.307 119.950 -0.465 0.000 2.161 75 F HA -0.118 4.407 4.527 -0.002 0.000 0.300 75 F C 2.139 177.806 175.800 -0.222 0.000 1.089 75 F CA 0.965 58.744 58.000 -0.369 0.000 1.282 75 F CB -0.425 38.293 39.000 -0.469 0.000 1.010 75 F HN 0.193 nan 8.300 nan 0.000 0.485 76 Y N -0.811 119.310 120.300 -0.298 0.000 2.163 76 Y HA -0.226 4.322 4.550 -0.003 0.000 0.288 76 Y C 1.969 177.646 175.900 -0.371 0.000 1.136 76 Y CA 1.646 59.533 58.100 -0.355 0.000 1.147 76 Y CB -1.156 37.024 38.460 -0.466 0.000 0.987 76 Y HN 0.140 nan 8.280 nan 0.000 0.509 77 W N 0.818 122.020 121.300 -0.164 0.000 2.338 77 W HA -0.232 4.427 4.660 -0.003 0.000 0.304 77 W C 2.230 178.576 176.519 -0.289 0.000 1.212 77 W CA 0.847 58.057 57.345 -0.225 0.000 1.264 77 W CB -0.502 28.872 29.460 -0.143 0.000 1.142 77 W HN 0.034 nan 8.180 nan 0.000 0.512 78 N N 0.005 118.479 118.700 -0.376 0.000 2.309 78 N HA -0.109 4.629 4.740 -0.003 0.000 0.182 78 N C 1.350 176.353 175.510 -0.846 0.000 1.018 78 N CA 1.425 53.961 53.050 -0.857 0.000 0.876 78 N CB -0.541 36.903 38.487 -1.738 0.000 0.972 78 N HN 0.004 nan 8.380 nan 0.000 0.434 79 S N 0.322 115.705 115.700 -0.529 0.000 2.607 79 S HA 0.156 4.624 4.470 -0.003 0.000 0.224 79 S C 0.688 175.171 174.600 -0.194 0.000 0.969 79 S CA 0.184 58.275 58.200 -0.182 0.000 0.927 79 S CB 0.094 63.300 63.200 0.010 0.000 0.772 79 S HN 0.181 nan 8.310 nan 0.000 0.533 80 L N 0.384 121.478 121.223 -0.215 0.000 2.341 80 L HA 0.754 5.092 4.340 -0.003 0.000 0.267 80 L C -0.208 176.541 176.870 -0.202 0.000 1.009 80 L CA -0.534 54.161 54.840 -0.241 0.000 0.819 80 L CB 2.054 43.965 42.059 -0.246 0.000 1.323 80 L HN -0.039 nan 8.230 nan 0.000 0.425 81 S N 0.702 116.227 115.700 -0.292 0.000 2.537 81 S HA 0.502 4.970 4.470 -0.003 0.000 0.271 81 S C -2.433 172.014 174.600 -0.255 0.000 1.148 81 S CA -0.917 57.133 58.200 -0.251 0.000 0.868 81 S CB 2.144 65.287 63.200 -0.095 0.000 1.115 81 S HN 0.451 nan 8.310 nan 0.000 0.461 82 P HA 0.060 nan 4.420 nan 0.000 0.233 82 P C 0.195 177.456 177.300 -0.064 0.000 1.167 82 P CA 0.682 63.698 63.100 -0.140 0.000 0.770 82 P CB -0.062 31.573 31.700 -0.109 0.000 0.837 83 N N -0.460 118.208 118.700 -0.054 0.000 2.236 83 N HA 0.084 4.822 4.740 -0.003 0.000 0.196 83 N C 1.280 176.780 175.510 -0.018 0.000 1.114 83 N CA 0.209 53.249 53.050 -0.017 0.000 0.859 83 N CB 0.482 38.974 38.487 0.007 0.000 0.982 83 N HN 0.143 nan 8.380 nan 0.000 0.493 84 G N -0.129 108.630 108.800 -0.069 0.000 2.714 84 G HA2 0.553 4.511 3.960 -0.003 0.000 0.197 84 G HA3 0.553 4.511 3.960 -0.003 0.000 0.197 84 G C 0.350 175.207 174.900 -0.072 0.000 1.449 84 G CA 0.170 45.219 45.100 -0.086 0.000 1.065 84 G HN 0.331 nan 8.290 nan 0.000 0.575 85 G N -2.778 105.936 108.800 -0.144 0.000 2.795 85 G HA2 0.489 4.447 3.960 -0.003 0.000 0.664 85 G HA3 0.489 4.447 3.960 -0.003 0.000 0.664 85 G C 0.839 175.834 174.900 0.159 0.000 1.381 85 G CA 0.394 45.459 45.100 -0.059 0.000 0.853 85 G HN 2.734 nan 8.290 nan 0.000 0.545 86 G N -0.681 108.237 108.800 0.197 0.000 2.598 86 G HA2 0.383 4.341 3.960 -0.003 0.000 0.244 86 G HA3 0.383 4.341 3.960 -0.003 0.000 0.244 86 G C 0.878 175.921 174.900 0.240 0.000 1.302 86 G CA 1.424 46.644 45.100 0.200 0.000 0.903 86 G HN 2.724 nan 8.290 nan 0.000 0.575 87 A N 1.931 124.724 122.820 -0.046 0.000 2.462 87 A HA 0.636 4.954 4.320 -0.003 0.000 0.243 87 A C -0.915 176.169 177.584 -0.833 0.000 1.076 87 A CA 0.230 51.983 52.037 -0.473 0.000 0.773 87 A CB -0.095 18.708 19.000 -0.327 0.000 1.010 87 A HN 0.840 nan 8.150 nan 0.000 0.493 88 P HA 0.319 nan 4.420 nan 0.000 0.274 88 P C -0.104 176.602 177.300 -0.989 0.000 1.246 88 P CA 0.088 61.903 63.100 -2.142 0.000 0.795 88 P CB 0.865 31.287 31.700 -2.130 0.000 1.006 89 T N -3.555 110.577 114.554 -0.703 0.000 2.887 89 T HA 0.657 5.005 4.350 -0.003 0.000 0.292 89 T C 0.543 175.097 174.700 -0.243 0.000 1.087 89 T CA -0.027 61.869 62.100 -0.339 0.000 1.009 89 T CB 1.122 69.886 68.868 -0.173 0.000 1.203 89 T HN 0.743 nan 8.240 nan 0.000 0.518 90 G N 0.827 109.535 108.800 -0.154 0.000 2.581 90 G HA2 0.002 3.960 3.960 -0.003 0.000 0.291 90 G HA3 0.002 3.960 3.960 -0.003 0.000 0.291 90 G C 1.242 176.062 174.900 -0.133 0.000 1.277 90 G CA 0.994 46.032 45.100 -0.103 0.000 0.959 90 G HN 1.809 nan 8.290 nan 0.000 0.554 91 A N -1.538 121.229 122.820 -0.088 0.000 1.903 91 A HA 0.031 4.349 4.320 -0.003 0.000 0.219 91 A C 2.817 180.165 177.584 -0.394 0.000 1.191 91 A CA 3.766 55.733 52.037 -0.117 0.000 0.638 91 A CB -0.822 18.232 19.000 0.091 0.000 0.823 91 A HN 1.504 nan 8.150 nan 0.000 0.451 92 V N -0.353 119.281 119.914 -0.467 0.000 2.427 92 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 92 V C 3.048 178.892 176.094 -0.416 0.000 1.051 92 V CA 1.839 63.801 62.300 -0.564 0.000 1.048 92 V CB -1.199 30.458 31.823 -0.278 0.000 0.666 92 V HN 0.657 nan 8.190 nan 0.000 0.456 93 A N 0.011 122.591 122.820 -0.401 0.000 1.908 93 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 93 A C 2.009 179.446 177.584 -0.246 0.000 1.181 93 A CA 2.216 54.012 52.037 -0.401 0.000 0.627 93 A CB -0.589 18.172 19.000 -0.399 0.000 0.818 93 A HN 0.570 nan 8.150 nan 0.000 0.445 94 D N -0.178 120.101 120.400 -0.202 0.000 2.123 94 D HA 0.024 4.662 4.640 -0.003 0.000 0.200 94 D C 2.235 178.472 176.300 -0.106 0.000 0.976 94 D CA 1.360 55.287 54.000 -0.122 0.000 0.831 94 D CB -0.461 40.288 40.800 -0.084 0.000 0.974 94 D HN 0.430 nan 8.370 nan 0.000 0.469 95 A N 0.897 123.607 122.820 -0.182 0.000 1.972 95 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 95 A C 2.334 179.881 177.584 -0.062 0.000 1.169 95 A CA 0.767 52.722 52.037 -0.136 0.000 0.635 95 A CB -0.643 18.156 19.000 -0.334 0.000 0.810 95 A HN 0.168 nan 8.150 nan 0.000 0.446 96 I N -0.044 120.482 120.570 -0.074 0.000 2.252 96 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 96 I C 1.963 178.191 176.117 0.185 0.000 1.102 96 I CA 1.031 62.388 61.300 0.095 0.000 1.385 96 I CB -0.361 37.572 38.000 -0.112 0.000 1.064 96 I HN 0.287 nan 8.210 nan 0.000 0.414 97 N N 1.138 119.879 118.700 0.068 0.000 2.223 97 N HA -0.121 4.617 4.740 -0.003 0.000 0.185 97 N C 1.849 177.390 175.510 0.051 0.000 1.016 97 N CA 1.440 54.539 53.050 0.081 0.000 0.863 97 N CB -0.327 38.176 38.487 0.027 0.000 0.983 97 N HN 0.347 nan 8.380 nan 0.000 0.429 98 A N 0.865 123.689 122.820 0.006 0.000 1.902 98 A HA -0.153 4.164 4.320 -0.003 0.000 0.217 98 A C 2.252 179.787 177.584 -0.080 0.000 1.181 98 A CA 1.701 53.722 52.037 -0.027 0.000 0.623 98 A CB -0.271 18.714 19.000 -0.026 0.000 0.818 98 A HN 0.195 nan 8.150 nan 0.000 0.443 99 K N -1.344 118.961 120.400 -0.159 0.000 2.044 99 K HA -0.026 4.292 4.320 -0.003 0.000 0.204 99 K C 1.543 177.883 176.600 -0.432 0.000 1.045 99 K CA 1.286 57.306 56.287 -0.445 0.000 0.951 99 K CB -0.313 31.610 32.500 -0.961 0.000 0.738 99 K HN 0.627 nan 8.250 nan 0.000 0.443 100 W N -0.151 121.187 121.300 0.063 0.000 3.114 100 W HA 0.304 4.962 4.660 -0.004 0.000 0.279 100 W C 0.980 177.536 176.519 0.061 0.000 1.277 100 W CA 0.665 58.064 57.345 0.089 0.000 1.630 100 W CB 0.241 29.802 29.460 0.168 0.000 1.087 100 W HN 0.509 nan 8.180 nan 0.000 0.637 101 G N 0.813 109.731 108.800 0.197 0.000 2.336 101 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.233 101 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.233 101 G C 0.275 175.252 174.900 0.129 0.000 1.053 101 G CA 0.619 45.793 45.100 0.124 0.000 0.625 101 G HN 0.360 nan 8.290 nan 0.000 0.511 102 S N -1.337 114.475 115.700 0.185 0.000 2.547 102 S HA 0.616 5.084 4.470 -0.003 0.000 0.270 102 S C 0.220 174.951 174.600 0.218 0.000 1.150 102 S CA 0.308 58.604 58.200 0.159 0.000 0.850 102 S CB 1.310 64.569 63.200 0.098 0.000 1.118 102 S HN 1.286 nan 8.310 nan 0.000 0.461 103 F N 1.890 121.866 119.950 0.042 0.000 2.171 103 F HA 0.007 4.532 4.527 -0.004 0.000 0.300 103 F C 1.531 177.341 175.800 0.016 0.000 1.090 103 F CA 1.932 59.962 58.000 0.050 0.000 1.293 103 F CB -0.553 38.428 39.000 -0.033 0.000 1.013 103 F HN 0.696 nan 8.300 nan 0.000 0.486 104 D N 0.443 120.709 120.400 -0.224 0.000 2.144 104 D HA -0.131 4.507 4.640 -0.003 0.000 0.199 104 D C 2.408 178.516 176.300 -0.321 0.000 0.984 104 D CA 1.521 55.289 54.000 -0.385 0.000 0.834 104 D CB -0.608 40.082 40.800 -0.183 0.000 0.955 104 D HN 0.378 nan 8.370 nan 0.000 0.465 105 A N 0.216 122.963 122.820 -0.123 0.000 1.898 105 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 105 A C 2.074 179.575 177.584 -0.137 0.000 1.181 105 A CA 0.935 52.944 52.037 -0.047 0.000 0.620 105 A CB -0.902 18.169 19.000 0.118 0.000 0.819 105 A HN 0.278 nan 8.150 nan 0.000 0.442 106 F N 0.716 120.454 119.950 -0.353 0.000 2.102 106 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 106 F C 2.092 177.513 175.800 -0.631 0.000 1.105 106 F CA 2.014 59.573 58.000 -0.735 0.000 1.239 106 F CB -0.253 38.407 39.000 -0.565 0.000 0.991 106 F HN 0.064 nan 8.300 nan 0.000 0.474 107 K N 0.382 120.183 120.400 -0.998 0.000 2.032 107 K HA -0.218 4.100 4.320 -0.003 0.000 0.209 107 K C 2.084 178.260 176.600 -0.706 0.000 1.048 107 K CA 2.075 57.612 56.287 -1.250 0.000 0.927 107 K CB -0.344 31.280 32.500 -1.460 0.000 0.712 107 K HN 0.457 nan 8.250 nan 0.000 0.441 108 E N -0.158 119.736 120.200 -0.509 0.000 2.106 108 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 108 E C 1.898 178.362 176.600 -0.227 0.000 0.984 108 E CA 0.914 57.136 56.400 -0.296 0.000 0.806 108 E CB -0.023 29.553 29.700 -0.205 0.000 0.750 108 E HN 0.302 nan 8.360 nan 0.000 0.458 109 A N 1.035 123.696 122.820 -0.266 0.000 1.969 109 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 109 A C 2.116 179.601 177.584 -0.166 0.000 1.169 109 A CA 0.710 52.657 52.037 -0.151 0.000 0.635 109 A CB -0.393 18.569 19.000 -0.065 0.000 0.810 109 A HN 0.236 nan 8.150 nan 0.000 0.445 110 L N -0.428 120.592 121.223 -0.338 0.000 2.072 110 L HA -0.133 4.205 4.340 -0.003 0.000 0.205 110 L C 2.088 178.906 176.870 -0.087 0.000 1.079 110 L CA 1.488 56.203 54.840 -0.209 0.000 0.752 110 L CB -0.356 41.521 42.059 -0.304 0.000 0.906 110 L HN 0.278 nan 8.230 nan 0.000 0.436 111 N N 0.254 118.917 118.700 -0.062 0.000 2.104 111 N HA -0.263 4.474 4.740 -0.003 0.000 0.190 111 N C 1.471 176.953 175.510 -0.046 0.000 1.024 111 N CA 1.838 54.876 53.050 -0.021 0.000 0.853 111 N CB -0.441 38.033 38.487 -0.022 0.000 1.008 111 N HN 0.522 nan 8.380 nan 0.000 0.424 112 D N 0.353 120.721 120.400 -0.052 0.000 2.117 112 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 112 D C 1.614 177.913 176.300 -0.003 0.000 0.987 112 D CA 1.101 55.086 54.000 -0.025 0.000 0.829 112 D CB 0.202 40.994 40.800 -0.015 0.000 0.961 112 D HN -0.080 nan 8.370 nan 0.000 0.460 113 K N 0.225 120.629 120.400 0.005 0.000 2.097 113 K HA 0.026 4.344 4.320 -0.003 0.000 0.205 113 K C 2.041 178.650 176.600 0.015 0.000 1.050 113 K CA 1.067 57.376 56.287 0.036 0.000 0.938 113 K CB -0.600 31.940 32.500 0.067 0.000 0.718 113 K HN 0.270 nan 8.250 nan 0.000 0.442 114 A N 1.086 123.889 122.820 -0.027 0.000 1.872 114 A HA -0.105 4.213 4.320 -0.003 0.000 0.214 114 A C 2.318 179.872 177.584 -0.050 0.000 1.187 114 A CA 1.748 53.748 52.037 -0.062 0.000 0.614 114 A CB -0.770 18.148 19.000 -0.138 0.000 0.826 114 A HN 0.135 nan 8.150 nan 0.000 0.442 115 V N -1.737 118.151 119.914 -0.044 0.000 2.594 115 V HA -0.145 3.973 4.120 -0.003 0.000 0.253 115 V C 1.251 177.347 176.094 0.004 0.000 1.069 115 V CA 2.200 64.478 62.300 -0.036 0.000 1.082 115 V CB -0.901 30.901 31.823 -0.035 0.000 0.680 115 V HN 0.514 nan 8.190 nan 0.000 0.469 116 N N 1.082 119.795 118.700 0.023 0.000 2.322 116 N HA 0.065 4.803 4.740 -0.003 0.000 0.194 116 N C 0.334 175.899 175.510 0.091 0.000 1.126 116 N CA 0.102 53.188 53.050 0.060 0.000 0.845 116 N CB -0.292 38.223 38.487 0.047 0.000 0.976 116 N HN 0.460 nan 8.380 nan 0.000 0.475 117 N N 1.370 120.106 118.700 0.060 0.000 2.421 117 N HA -0.023 4.715 4.740 -0.003 0.000 0.260 117 N C -0.886 174.667 175.510 0.072 0.000 1.173 117 N CA -0.129 52.961 53.050 0.067 0.000 0.960 117 N CB -0.475 38.027 38.487 0.024 0.000 1.273 117 N HN 0.008 nan 8.380 nan 0.000 0.497 118 F N 3.118 123.045 119.950 -0.037 0.000 2.538 118 F HA 0.342 4.867 4.527 -0.003 0.000 0.371 118 F C 1.443 177.183 175.800 -0.099 0.000 1.087 118 F CA 1.318 59.283 58.000 -0.058 0.000 1.250 118 F CB 0.026 39.001 39.000 -0.041 0.000 1.110 118 F HN 0.686 nan 8.300 nan 0.000 0.570 119 G N 3.370 111.727 108.800 -0.738 0.000 2.593 119 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.237 119 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.237 119 G C -0.649 173.932 174.900 -0.532 0.000 1.312 119 G CA -0.486 44.241 45.100 -0.621 0.000 0.896 119 G HN 0.838 nan 8.290 nan 0.000 0.574 120 S N 0.578 115.859 115.700 -0.699 0.000 2.528 120 S HA 0.654 5.122 4.470 -0.003 0.000 0.277 120 S C 0.553 174.714 174.600 -0.731 0.000 1.297 120 S CA 0.710 58.207 58.200 -1.172 0.000 1.052 120 S CB 0.921 62.760 63.200 -2.267 0.000 0.917 120 S HN 1.972 nan 8.310 nan 0.000 0.492 121 S N 1.834 117.209 115.700 -0.541 0.000 2.655 121 S HA 0.721 5.188 4.470 -0.003 0.000 0.266 121 S C -2.284 172.158 174.600 -0.264 0.000 1.149 121 S CA -1.184 56.929 58.200 -0.145 0.000 0.818 121 S CB 0.595 63.761 63.200 -0.056 0.000 1.130 121 S HN 0.635 nan 8.310 nan 0.000 0.476 122 W N 0.101 121.432 121.300 0.052 0.000 3.022 122 W HA 0.668 5.325 4.660 -0.004 0.000 0.335 122 W C -0.786 175.637 176.519 -0.160 0.000 1.133 122 W CA -0.416 56.830 57.345 -0.166 0.000 1.219 122 W CB 2.336 31.649 29.460 -0.245 0.000 1.409 122 W HN 0.668 nan 8.180 nan 0.000 0.507 123 T N 2.068 116.545 114.554 -0.128 0.000 2.786 123 T HA 0.409 4.757 4.350 -0.003 0.000 0.283 123 T C -1.334 173.293 174.700 -0.121 0.000 0.992 123 T CA -0.423 61.667 62.100 -0.016 0.000 0.954 123 T CB 0.424 69.249 68.868 -0.072 0.000 0.934 123 T HN 0.217 nan 8.240 nan 0.000 0.440 124 W N 2.853 124.261 121.300 0.180 0.000 2.627 124 W HA 0.689 5.347 4.660 -0.003 0.000 0.339 124 W C -0.570 176.119 176.519 0.284 0.000 1.058 124 W CA -1.116 56.366 57.345 0.229 0.000 1.223 124 W CB 0.847 30.425 29.460 0.197 0.000 1.389 124 W HN 0.377 nan 8.180 nan 0.000 0.541 125 L N 4.980 126.557 121.223 0.590 0.000 2.275 125 L HA 0.777 5.115 4.340 -0.003 0.000 0.288 125 L C -0.393 176.797 176.870 0.533 0.000 1.046 125 L CA -0.781 54.406 54.840 0.578 0.000 0.805 125 L CB 0.488 42.908 42.059 0.602 0.000 1.193 125 L HN 0.343 nan 8.230 nan 0.000 0.426 126 V N 2.022 122.206 119.914 0.450 0.000 3.040 126 V HA 0.668 4.786 4.120 -0.003 0.000 0.312 126 V C -0.815 175.462 176.094 0.305 0.000 1.115 126 V CA -1.059 61.441 62.300 0.332 0.000 0.998 126 V CB 1.740 33.685 31.823 0.203 0.000 1.042 126 V HN 0.858 nan 8.190 nan 0.000 0.433 127 K N 2.239 122.782 120.400 0.238 0.000 2.235 127 K HA 0.724 5.042 4.320 -0.003 0.000 0.266 127 K C -1.043 175.609 176.600 0.088 0.000 0.980 127 K CA -0.724 55.682 56.287 0.199 0.000 0.849 127 K CB 1.447 34.033 32.500 0.143 0.000 1.098 127 K HN 0.825 nan 8.250 nan 0.000 0.445 128 L N 2.999 124.264 121.223 0.070 0.000 2.431 128 L HA 0.388 4.725 4.340 -0.003 0.000 0.260 128 L C 1.618 178.484 176.870 -0.006 0.000 1.098 128 L CA -0.591 54.264 54.840 0.025 0.000 0.800 128 L CB 1.093 43.169 42.059 0.027 0.000 1.210 128 L HN 0.870 nan 8.230 nan 0.000 0.465 129 A N 0.840 123.650 122.820 -0.017 0.000 1.958 129 A HA -0.243 4.075 4.320 -0.003 0.000 0.221 129 A C 1.488 179.055 177.584 -0.029 0.000 1.178 129 A CA 2.119 54.139 52.037 -0.028 0.000 0.642 129 A CB -0.877 18.108 19.000 -0.026 0.000 0.816 129 A HN 0.954 nan 8.150 nan 0.000 0.453 130 D N -1.978 118.410 120.400 -0.019 0.000 2.338 130 D HA 0.286 4.924 4.640 -0.003 0.000 0.239 130 D C 1.168 177.459 176.300 -0.015 0.000 1.095 130 D CA 0.950 54.940 54.000 -0.017 0.000 0.888 130 D CB -0.816 39.976 40.800 -0.014 0.000 0.899 130 D HN 0.841 nan 8.370 nan 0.000 0.525 131 G N -0.091 108.695 108.800 -0.024 0.000 2.205 131 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.261 131 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.261 131 G C 0.459 175.395 174.900 0.060 0.000 0.980 131 G CA 0.590 45.672 45.100 -0.030 0.000 0.632 131 G HN 0.902 nan 8.290 nan 0.000 0.533 132 S N -0.020 115.715 115.700 0.057 0.000 2.617 132 S HA 0.727 5.195 4.470 -0.003 0.000 0.269 132 S C 0.405 175.078 174.600 0.121 0.000 1.292 132 S CA -0.734 57.508 58.200 0.070 0.000 1.010 132 S CB 1.415 64.606 63.200 -0.014 0.000 0.944 132 S HN 0.634 nan 8.310 nan 0.000 0.536 133 L N 2.142 123.428 121.223 0.104 0.000 2.334 133 L HA 0.582 4.920 4.340 -0.003 0.000 0.277 133 L C -0.068 176.883 176.870 0.134 0.000 1.075 133 L CA -0.444 54.520 54.840 0.207 0.000 0.804 133 L CB 1.333 43.565 42.059 0.287 0.000 1.174 133 L HN 0.778 nan 8.230 nan 0.000 0.438 134 D N 1.665 122.276 120.400 0.353 0.000 2.579 134 D HA 0.535 5.172 4.640 -0.003 0.000 0.257 134 D C -1.177 175.491 176.300 0.613 0.000 1.176 134 D CA -0.379 53.870 54.000 0.416 0.000 0.914 134 D CB 2.162 43.094 40.800 0.221 0.000 1.431 134 D HN 0.194 nan 8.370 nan 0.000 0.454 135 I N 1.458 122.398 120.570 0.616 0.000 2.378 135 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 135 I C -0.290 176.041 176.117 0.356 0.000 0.992 135 I CA -0.906 60.694 61.300 0.499 0.000 1.154 135 I CB 1.666 39.930 38.000 0.441 0.000 1.315 135 I HN 0.193 nan 8.210 nan 0.000 0.448 136 V N 2.720 122.843 119.914 0.349 0.000 2.876 136 V HA 0.673 4.791 4.120 -0.003 0.000 0.312 136 V C -0.921 175.400 176.094 0.378 0.000 1.085 136 V CA -0.645 61.827 62.300 0.287 0.000 0.945 136 V CB 2.082 34.021 31.823 0.193 0.000 1.017 136 V HN 0.603 nan 8.190 nan 0.000 0.428 137 N N 2.168 121.049 118.700 0.301 0.000 2.399 137 N HA 0.772 5.510 4.740 -0.003 0.000 0.295 137 N C -0.229 175.482 175.510 0.336 0.000 1.048 137 N CA -0.148 53.097 53.050 0.325 0.000 0.886 137 N CB 2.024 40.632 38.487 0.203 0.000 1.185 137 N HN 1.132 nan 8.380 nan 0.000 0.487 138 T N -2.334 112.506 114.554 0.477 0.000 2.924 138 T HA 0.731 5.079 4.350 -0.003 0.000 0.291 138 T C -0.085 174.855 174.700 0.400 0.000 1.045 138 T CA -0.866 61.480 62.100 0.410 0.000 1.015 138 T CB 1.362 70.502 68.868 0.452 0.000 1.103 138 T HN 0.308 nan 8.240 nan 0.000 0.496 139 S N 1.769 117.653 115.700 0.306 0.000 2.532 139 S HA 0.652 5.120 4.470 -0.003 0.000 0.301 139 S C 0.352 175.137 174.600 0.309 0.000 1.083 139 S CA -0.421 57.922 58.200 0.238 0.000 1.025 139 S CB 0.792 64.070 63.200 0.130 0.000 1.056 139 S HN 0.963 nan 8.310 nan 0.000 0.494 140 N N 1.829 120.680 118.700 0.252 0.000 2.065 140 N HA -0.268 4.470 4.740 -0.003 0.000 0.169 140 N C 0.966 176.964 175.510 0.814 0.000 0.608 140 N CA 2.611 55.909 53.050 0.414 0.000 1.363 140 N CB -1.771 36.879 38.487 0.271 0.000 1.390 140 N HN 1.191 nan 8.380 nan 0.000 0.417 141 A N 0.085 123.250 122.820 0.575 0.000 2.390 141 A HA 0.699 5.017 4.320 -0.003 0.000 0.232 141 A C 0.744 178.499 177.584 0.284 0.000 1.233 141 A CA 0.994 53.266 52.037 0.390 0.000 0.907 141 A CB -0.214 18.874 19.000 0.147 0.000 0.967 141 A HN 0.924 nan 8.150 nan 0.000 0.512 142 A N 0.020 123.098 122.820 0.429 0.000 2.520 142 A HA 0.468 4.786 4.320 -0.003 0.000 0.235 142 A C 0.458 178.136 177.584 0.157 0.000 1.065 142 A CA 1.198 53.450 52.037 0.359 0.000 0.764 142 A CB -0.118 19.033 19.000 0.252 0.000 1.002 142 A HN 0.658 nan 8.150 nan 0.000 0.502 143 T N 1.920 116.446 114.554 -0.046 0.000 2.956 143 T HA 0.605 4.953 4.350 -0.003 0.000 0.312 143 T C -2.365 171.959 174.700 -0.627 0.000 1.151 143 T CA -1.164 60.662 62.100 -0.456 0.000 1.024 143 T CB 1.901 70.466 68.868 -0.504 0.000 1.140 143 T HN 0.369 nan 8.240 nan 0.000 0.473 144 P HA 0.037 nan 4.420 nan 0.000 0.234 144 P C 1.605 178.559 177.300 -0.577 0.000 1.167 144 P CA 0.083 62.782 63.100 -0.667 0.000 0.763 144 P CB 0.030 31.320 31.700 -0.683 0.000 0.835 145 L N 1.565 122.330 121.223 -0.763 0.000 2.129 145 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 145 L C 1.945 178.541 176.870 -0.457 0.000 1.087 145 L CA 2.643 57.044 54.840 -0.731 0.000 0.757 145 L CB -1.743 39.581 42.059 -1.225 0.000 0.896 145 L HN 0.083 nan 8.230 nan 0.000 0.434 146 T N -4.417 109.917 114.554 -0.366 0.000 3.129 146 T HA 0.077 4.425 4.350 -0.003 0.000 0.251 146 T C 0.393 174.985 174.700 -0.179 0.000 1.117 146 T CA -0.217 61.749 62.100 -0.224 0.000 1.034 146 T CB -0.503 68.278 68.868 -0.145 0.000 0.968 146 T HN 0.231 nan 8.240 nan 0.000 0.526 147 D N 2.890 123.171 120.400 -0.198 0.000 2.249 147 D HA 0.279 4.917 4.640 -0.003 0.000 0.246 147 D C -0.584 175.642 176.300 -0.124 0.000 1.114 147 D CA -0.401 53.512 54.000 -0.146 0.000 0.854 147 D CB 1.164 41.877 40.800 -0.145 0.000 1.132 147 D HN 0.230 nan 8.370 nan 0.000 0.461 148 D N 0.555 120.900 120.400 -0.092 0.000 2.458 148 D HA 0.269 4.907 4.640 -0.003 0.000 0.243 148 D C 1.597 177.857 176.300 -0.065 0.000 1.146 148 D CA 0.557 54.512 54.000 -0.074 0.000 0.877 148 D CB 0.942 41.708 40.800 -0.057 0.000 1.176 148 D HN 0.674 nan 8.370 nan 0.000 0.461 149 G N 1.315 110.078 108.800 -0.061 0.000 2.184 149 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.264 149 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.264 149 G C 0.164 175.035 174.900 -0.050 0.000 0.975 149 G CA 0.216 45.286 45.100 -0.050 0.000 0.642 149 G HN 0.492 nan 8.290 nan 0.000 0.536 150 V N 1.299 121.171 119.914 -0.070 0.000 2.384 150 V HA 0.631 4.749 4.120 -0.003 0.000 0.287 150 V C 0.201 176.245 176.094 -0.083 0.000 1.020 150 V CA -0.156 62.104 62.300 -0.068 0.000 0.850 150 V CB 1.793 33.557 31.823 -0.100 0.000 0.987 150 V HN 0.236 nan 8.190 nan 0.000 0.436 151 T N 7.794 122.331 114.554 -0.028 0.000 2.788 151 T HA 0.376 4.724 4.350 -0.003 0.000 0.296 151 T C -2.649 172.095 174.700 0.073 0.000 1.009 151 T CA -1.309 60.791 62.100 -0.001 0.000 0.949 151 T CB 1.520 70.400 68.868 0.019 0.000 0.946 151 T HN 0.368 nan 8.240 nan 0.000 0.453 152 P HA 0.154 nan 4.420 nan 0.000 0.264 152 P C 0.245 177.851 177.300 0.509 0.000 1.193 152 P CA -0.147 63.038 63.100 0.142 0.000 0.763 152 P CB 0.535 32.071 31.700 -0.273 0.000 0.810 153 I N 2.535 123.484 120.570 0.632 0.000 3.565 153 I HA 0.256 4.424 4.170 -0.003 0.000 0.287 153 I C 0.843 177.282 176.117 0.537 0.000 1.193 153 I CA 0.828 62.448 61.300 0.532 0.000 1.402 153 I CB -0.298 37.964 38.000 0.437 0.000 1.284 153 I HN 0.286 nan 8.210 nan 0.000 0.454 154 L N -0.835 120.819 121.223 0.719 0.000 2.582 154 L HA 0.433 4.771 4.340 -0.003 0.000 0.257 154 L C -0.638 176.613 176.870 0.635 0.000 0.974 154 L CA -0.182 54.993 54.840 0.559 0.000 0.851 154 L CB 2.758 45.038 42.059 0.370 0.000 1.424 154 L HN -0.144 nan 8.230 nan 0.000 0.412 155 T N 0.651 115.442 114.554 0.395 0.000 2.900 155 T HA 0.628 4.976 4.350 -0.003 0.000 0.303 155 T C -1.934 172.711 174.700 -0.091 0.000 1.142 155 T CA -0.405 61.688 62.100 -0.011 0.000 1.007 155 T CB 2.144 70.715 68.868 -0.496 0.000 1.156 155 T HN 0.394 nan 8.240 nan 0.000 0.490 156 V N 3.573 123.280 119.914 -0.346 0.000 2.444 156 V HA 0.555 4.673 4.120 -0.003 0.000 0.294 156 V C -0.858 174.998 176.094 -0.397 0.000 1.022 156 V CA -0.749 61.286 62.300 -0.441 0.000 0.850 156 V CB 1.664 32.852 31.823 -1.058 0.000 0.992 156 V HN 0.972 nan 8.190 nan 0.000 0.426 157 D N 5.455 125.467 120.400 -0.646 0.000 2.348 157 D HA 0.226 4.864 4.640 -0.003 0.000 0.253 157 D C 0.295 176.262 176.300 -0.555 0.000 1.161 157 D CA -0.100 53.210 54.000 -1.150 0.000 0.876 157 D CB 1.600 41.441 40.800 -1.599 0.000 1.160 157 D HN 0.432 nan 8.370 nan 0.000 0.459 158 L N 3.737 124.630 121.223 -0.550 0.000 2.766 158 L HA 0.253 4.591 4.340 -0.003 0.000 0.242 158 L C -0.095 176.632 176.870 -0.239 0.000 1.136 158 L CA -0.469 54.245 54.840 -0.211 0.000 0.933 158 L CB -1.036 40.924 42.059 -0.164 0.000 1.241 158 L HN 0.470 nan 8.230 nan 0.000 0.522 159 W N 1.437 122.274 121.300 -0.772 0.000 2.209 159 W HA -0.022 4.636 4.660 -0.004 0.000 0.344 159 W C 1.816 177.797 176.519 -0.896 0.000 1.285 159 W CA 0.324 57.176 57.345 -0.822 0.000 1.267 159 W CB 0.469 29.236 29.460 -1.154 0.000 1.167 159 W HN 0.168 nan 8.180 nan 0.000 0.574 160 E N 0.499 120.329 120.200 -0.617 0.000 2.204 160 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 160 E C 1.984 178.057 176.600 -0.878 0.000 0.990 160 E CA 1.504 57.365 56.400 -0.898 0.000 0.821 160 E CB -0.255 29.061 29.700 -0.640 0.000 0.750 160 E HN 0.637 nan 8.360 nan 0.000 0.477 161 H N -0.629 118.132 119.070 -0.514 0.000 2.489 161 H HA 0.099 4.653 4.556 -0.003 0.000 0.293 161 H C 1.865 176.822 175.328 -0.619 0.000 1.066 161 H CA 0.786 56.521 56.048 -0.523 0.000 1.305 161 H CB -0.064 29.282 29.762 -0.693 0.000 1.386 161 H HN 0.112 nan 8.280 nan 0.000 0.551 162 A N 1.194 123.622 122.820 -0.653 0.000 2.067 162 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 162 A C 1.465 178.952 177.584 -0.163 0.000 1.158 162 A CA 1.283 53.105 52.037 -0.358 0.000 0.661 162 A CB -0.662 18.161 19.000 -0.294 0.000 0.801 162 A HN 0.783 nan 8.150 nan 0.000 0.452 163 Y N -7.671 112.447 120.300 -0.304 0.000 2.648 163 Y HA 0.385 4.932 4.550 -0.004 0.000 0.270 163 Y C 1.390 177.295 175.900 0.008 0.000 1.043 163 Y CA -0.769 57.227 58.100 -0.172 0.000 1.238 163 Y CB -0.342 37.770 38.460 -0.581 0.000 1.385 163 Y HN 0.003 nan 8.280 nan 0.000 0.569 164 Y N 1.722 121.793 120.300 -0.382 0.000 2.207 164 Y HA -0.194 4.354 4.550 -0.003 0.000 0.287 164 Y C 2.098 177.959 175.900 -0.064 0.000 1.156 164 Y CA 2.104 60.091 58.100 -0.189 0.000 1.182 164 Y CB -0.202 38.086 38.460 -0.287 0.000 0.979 164 Y HN 0.232 nan 8.280 nan 0.000 0.521 165 I N -0.415 120.151 120.570 -0.006 0.000 2.226 165 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 165 I C 1.534 177.582 176.117 -0.114 0.000 1.100 165 I CA 1.683 62.951 61.300 -0.053 0.000 1.374 165 I CB -0.260 37.728 38.000 -0.020 0.000 1.057 165 I HN 0.171 nan 8.210 nan 0.000 0.413 166 D N -0.810 119.513 120.400 -0.129 0.000 2.301 166 D HA -0.040 4.598 4.640 -0.003 0.000 0.206 166 D C 1.039 176.982 176.300 -0.596 0.000 0.979 166 D CA 1.176 54.947 54.000 -0.382 0.000 0.874 166 D CB 0.263 40.755 40.800 -0.514 0.000 0.968 166 D HN 0.376 nan 8.370 nan 0.000 0.510 167 Y N -0.144 120.167 120.300 0.019 0.000 2.610 167 Y HA 0.233 4.781 4.550 -0.003 0.000 0.254 167 Y C 1.018 176.842 175.900 -0.126 0.000 1.110 167 Y CA -0.577 57.525 58.100 0.004 0.000 1.238 167 Y CB 0.619 39.136 38.460 0.095 0.000 1.322 167 Y HN -0.323 nan 8.280 nan 0.000 0.547 168 R N 0.982 121.305 120.500 -0.295 0.000 3.772 168 R HA -0.307 4.031 4.340 -0.003 0.000 0.480 168 R C 1.145 177.155 176.300 -0.484 0.000 0.241 168 R CA 1.749 57.289 56.100 -0.934 0.000 1.508 168 R CB -1.648 28.338 30.300 -0.523 0.000 0.956 168 R HN 0.544 nan 8.270 nan 0.000 0.583 169 N N 1.899 120.518 118.700 -0.134 0.000 2.467 169 N HA -0.035 4.703 4.740 -0.003 0.000 0.184 169 N C 0.820 176.402 175.510 0.119 0.000 1.106 169 N CA 0.968 54.141 53.050 0.204 0.000 0.892 169 N CB -0.021 38.575 38.487 0.181 0.000 0.969 169 N HN 0.331 nan 8.380 nan 0.000 0.454 170 V N 1.021 120.966 119.914 0.052 0.000 2.299 170 V HA 0.265 4.383 4.120 -0.003 0.000 0.255 170 V C 1.260 177.275 176.094 -0.132 0.000 1.100 170 V CA -0.640 61.653 62.300 -0.011 0.000 0.938 170 V CB 0.018 31.850 31.823 0.015 0.000 1.139 170 V HN 0.027 nan 8.190 nan 0.000 0.490 171 R N 4.328 124.687 120.500 -0.235 0.000 2.105 171 R HA -0.058 4.280 4.340 -0.003 0.000 0.239 171 R C -0.624 175.535 176.300 -0.236 0.000 1.135 171 R CA 2.133 58.002 56.100 -0.384 0.000 0.967 171 R CB -1.224 28.889 30.300 -0.312 0.000 0.861 171 R HN 0.637 nan 8.270 nan 0.000 0.442 172 P HA -0.117 nan 4.420 nan 0.000 0.218 172 P C 0.402 177.608 177.300 -0.157 0.000 1.148 172 P CA 1.224 64.253 63.100 -0.119 0.000 0.822 172 P CB 0.010 31.668 31.700 -0.069 0.000 0.784 173 D N -1.785 118.501 120.400 -0.190 0.000 2.117 173 D HA -0.188 4.450 4.640 -0.003 0.000 0.197 173 D C 1.837 177.686 176.300 -0.752 0.000 0.987 173 D CA 1.110 54.943 54.000 -0.278 0.000 0.829 173 D CB -0.986 39.783 40.800 -0.050 0.000 0.961 173 D HN 0.169 nan 8.370 nan 0.000 0.460 174 Y N 1.446 121.105 120.300 -1.069 0.000 2.165 174 Y HA -0.148 4.400 4.550 -0.004 0.000 0.286 174 Y C 2.072 177.691 175.900 -0.469 0.000 1.155 174 Y CA 1.227 58.685 58.100 -1.071 0.000 1.164 174 Y CB -0.588 37.466 38.460 -0.677 0.000 0.978 174 Y HN -0.077 nan 8.280 nan 0.000 0.513 175 L N 0.016 120.964 121.223 -0.459 0.000 2.141 175 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 175 L C 2.597 179.420 176.870 -0.078 0.000 1.094 175 L CA 1.354 55.977 54.840 -0.362 0.000 0.763 175 L CB -0.491 41.472 42.059 -0.160 0.000 0.908 175 L HN 0.094 nan 8.230 nan 0.000 0.437 176 K N -0.023 120.348 120.400 -0.049 0.000 2.057 176 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 176 K C 2.124 178.714 176.600 -0.017 0.000 1.049 176 K CA 1.379 57.701 56.287 0.058 0.000 0.931 176 K CB -0.454 32.051 32.500 0.008 0.000 0.714 176 K HN 0.414 nan 8.250 nan 0.000 0.440 177 G N 1.130 109.871 108.800 -0.099 0.000 2.459 177 G HA2 -0.299 3.658 3.960 -0.003 0.000 0.217 177 G HA3 -0.299 3.658 3.960 -0.003 0.000 0.217 177 G C 1.331 176.129 174.900 -0.171 0.000 1.183 177 G CA 0.765 45.859 45.100 -0.010 0.000 0.776 177 G HN 0.307 nan 8.290 nan 0.000 0.552 178 F N 0.664 120.357 119.950 -0.429 0.000 2.087 178 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 178 F C 2.351 177.854 175.800 -0.496 0.000 1.100 178 F CA 1.679 59.347 58.000 -0.554 0.000 1.226 178 F CB -0.538 37.935 39.000 -0.879 0.000 0.983 178 F HN 0.263 nan 8.300 nan 0.000 0.479 179 W N 0.049 121.090 121.300 -0.432 0.000 2.392 179 W HA -0.108 4.550 4.660 -0.004 0.000 0.279 179 W C 2.582 178.869 176.519 -0.387 0.000 1.225 179 W CA 1.072 58.163 57.345 -0.423 0.000 1.233 179 W CB -0.642 28.740 29.460 -0.130 0.000 1.122 179 W HN -0.105 nan 8.180 nan 0.000 0.561 180 S N 0.111 115.643 115.700 -0.279 0.000 2.527 180 S HA 0.069 4.537 4.470 -0.003 0.000 0.222 180 S C 1.486 175.843 174.600 -0.405 0.000 0.985 180 S CA 0.579 58.536 58.200 -0.405 0.000 0.921 180 S CB -0.041 62.579 63.200 -0.967 0.000 0.772 180 S HN 0.215 nan 8.310 nan 0.000 0.529 181 L N 0.845 121.790 121.223 -0.464 0.000 2.672 181 L HA 0.230 4.568 4.340 -0.003 0.000 0.236 181 L C 0.031 176.579 176.870 -0.537 0.000 1.092 181 L CA -0.104 54.491 54.840 -0.409 0.000 0.887 181 L CB 0.006 41.872 42.059 -0.322 0.000 1.168 181 L HN 0.060 nan 8.230 nan 0.000 0.502 182 V N 1.043 120.445 119.914 -0.854 0.000 2.644 182 V HA -0.151 3.967 4.120 -0.003 0.000 0.303 182 V C 0.495 176.121 176.094 -0.780 0.000 1.058 182 V CA 0.102 61.781 62.300 -1.036 0.000 1.228 182 V CB -0.555 30.429 31.823 -1.399 0.000 0.861 182 V HN 0.332 nan 8.190 nan 0.000 0.484 183 N N 4.402 122.796 118.700 -0.511 0.000 2.555 183 N HA 0.185 4.923 4.740 -0.003 0.000 0.244 183 N C 0.475 175.904 175.510 -0.135 0.000 1.114 183 N CA -0.370 52.534 53.050 -0.243 0.000 0.963 183 N CB 0.026 38.457 38.487 -0.094 0.000 1.276 183 N HN 0.808 nan 8.380 nan 0.000 0.510 184 W N 1.371 122.686 121.300 0.024 0.000 2.392 184 W HA -0.074 4.584 4.660 -0.004 0.000 0.279 184 W C 1.708 178.252 176.519 0.041 0.000 1.225 184 W CA -0.165 57.194 57.345 0.023 0.000 1.233 184 W CB 0.371 29.814 29.460 -0.028 0.000 1.122 184 W HN 0.425 nan 8.180 nan 0.000 0.561 185 E N -0.104 120.242 120.200 0.244 0.000 2.047 185 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 185 E C 1.795 178.519 176.600 0.208 0.000 0.987 185 E CA 1.068 57.581 56.400 0.188 0.000 0.799 185 E CB -1.233 28.556 29.700 0.148 0.000 0.752 185 E HN 0.301 nan 8.360 nan 0.000 0.449 186 F N 1.799 121.772 119.950 0.039 0.000 2.134 186 F HA -0.138 4.387 4.527 -0.004 0.000 0.299 186 F C 2.213 178.053 175.800 0.066 0.000 1.097 186 F CA 1.288 59.291 58.000 0.006 0.000 1.264 186 F CB -0.611 38.331 39.000 -0.096 0.000 1.001 186 F HN -0.003 nan 8.300 nan 0.000 0.479 187 A N 0.651 123.521 122.820 0.084 0.000 1.873 187 A HA -0.272 4.045 4.320 -0.003 0.000 0.218 187 A C 2.214 179.868 177.584 0.116 0.000 1.193 187 A CA 2.102 54.195 52.037 0.094 0.000 0.629 187 A CB -1.128 18.068 19.000 0.326 0.000 0.826 187 A HN 0.519 nan 8.150 nan 0.000 0.447 188 N N 0.149 118.939 118.700 0.150 0.000 2.120 188 N HA -0.120 4.618 4.740 -0.003 0.000 0.188 188 N C 1.942 177.539 175.510 0.146 0.000 1.024 188 N CA 1.516 54.656 53.050 0.150 0.000 0.852 188 N CB -0.560 37.996 38.487 0.116 0.000 1.003 188 N HN 0.483 nan 8.380 nan 0.000 0.424 189 A N 1.696 124.563 122.820 0.077 0.000 1.908 189 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 189 A C 2.009 179.604 177.584 0.018 0.000 1.181 189 A CA 1.435 53.502 52.037 0.049 0.000 0.627 189 A CB -0.429 18.599 19.000 0.046 0.000 0.818 189 A HN 0.273 nan 8.150 nan 0.000 0.445 190 N N -1.326 117.330 118.700 -0.073 0.000 2.270 190 N HA -0.083 4.655 4.740 -0.003 0.000 0.181 190 N C 1.396 176.974 175.510 0.113 0.000 1.016 190 N CA 1.210 54.247 53.050 -0.022 0.000 0.870 190 N CB -0.527 37.901 38.487 -0.098 0.000 0.979 190 N HN 0.532 nan 8.380 nan 0.000 0.431 191 F N 1.426 121.386 119.950 0.017 0.000 2.186 191 F HA 0.120 4.645 4.527 -0.004 0.000 0.299 191 F C 1.275 177.097 175.800 0.036 0.000 1.090 191 F CA 0.325 58.354 58.000 0.047 0.000 1.307 191 F CB -0.182 38.854 39.000 0.060 0.000 1.019 191 F HN -0.091 nan 8.300 nan 0.000 0.489 192 A N 0.000 122.907 122.820 0.145 0.000 2.254 192 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 192 A CA 0.000 52.067 52.037 0.049 0.000 0.836 192 A CB 0.000 19.073 19.000 0.122 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486