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 1nqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVTLSA DATA SEQUENCE QNLVDCSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKCQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.066 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.101 42.059 0.070 0.000 0.961 2 P HA 0.101 nan 4.420 nan 0.000 0.268 2 P C -0.535 176.838 177.300 0.121 0.000 1.208 2 P CA -0.109 63.018 63.100 0.045 0.000 0.777 2 P CB 1.000 32.681 31.700 -0.030 0.000 0.875 3 D N -0.455 119.975 120.400 0.049 0.000 2.277 3 D HA -0.023 4.621 4.640 0.006 0.000 0.208 3 D C 0.572 176.926 176.300 0.091 0.000 0.962 3 D CA 1.019 55.060 54.000 0.069 0.000 0.865 3 D CB 0.301 41.097 40.800 -0.008 0.000 0.939 3 D HN 0.510 nan 8.370 nan 0.000 0.510 4 S N -0.115 115.536 115.700 -0.082 0.000 2.536 4 S HA 0.583 5.057 4.470 0.006 0.000 0.271 4 S C -0.644 173.639 174.600 -0.529 0.000 1.134 4 S CA -0.904 57.108 58.200 -0.313 0.000 0.897 4 S CB 2.453 65.532 63.200 -0.200 0.000 1.094 4 S HN -0.026 nan 8.310 nan 0.000 0.473 5 V N -1.247 118.183 119.914 -0.807 0.000 2.971 5 V HA 0.900 5.024 4.120 0.006 0.000 0.309 5 V C -1.859 173.959 176.094 -0.460 0.000 1.130 5 V CA -0.574 61.311 62.300 -0.692 0.000 0.964 5 V CB 2.043 33.367 31.823 -0.832 0.000 1.029 5 V HN 1.030 nan 8.190 nan 0.000 0.427 6 D N 2.456 122.608 120.400 -0.412 0.000 2.319 6 D HA 0.309 4.953 4.640 0.006 0.000 0.237 6 D C -0.081 176.093 176.300 -0.210 0.000 1.353 6 D CA -0.353 53.525 54.000 -0.204 0.000 0.992 6 D CB 1.050 41.767 40.800 -0.137 0.000 1.368 6 D HN 0.689 nan 8.370 nan 0.000 0.564 7 W N 2.395 123.685 121.300 -0.015 0.000 2.538 7 W HA 0.003 4.665 4.660 0.004 0.000 0.254 7 W C 2.112 178.638 176.519 0.012 0.000 1.249 7 W CA 0.142 57.490 57.345 0.004 0.000 1.253 7 W CB 0.148 29.627 29.460 0.031 0.000 1.130 7 W HN 0.287 nan 8.180 nan 0.000 0.618 8 R N 0.304 120.897 120.500 0.155 0.000 2.115 8 R HA -0.123 4.221 4.340 0.006 0.000 0.230 8 R C 1.579 177.910 176.300 0.051 0.000 1.111 8 R CA 1.386 57.544 56.100 0.098 0.000 0.976 8 R CB -0.390 29.913 30.300 0.005 0.000 0.870 8 R HN 0.338 nan 8.270 nan 0.000 0.445 9 E N 0.493 120.690 120.200 -0.005 0.000 2.418 9 E HA -0.110 4.244 4.350 0.006 0.000 0.197 9 E C 1.018 177.611 176.600 -0.011 0.000 1.026 9 E CA 0.713 57.094 56.400 -0.031 0.000 0.862 9 E CB 0.180 29.829 29.700 -0.084 0.000 0.799 9 E HN 0.250 nan 8.360 nan 0.000 0.518 10 K N -0.312 120.108 120.400 0.032 0.000 2.372 10 K HA 0.119 4.443 4.320 0.006 0.000 0.200 10 K C 0.658 177.335 176.600 0.127 0.000 1.022 10 K CA 0.345 56.678 56.287 0.077 0.000 1.125 10 K CB 1.079 33.650 32.500 0.119 0.000 0.855 10 K HN 0.164 nan 8.250 nan 0.000 0.524 11 G N 1.013 109.882 108.800 0.115 0.000 2.198 11 G HA2 -0.278 3.686 3.960 0.006 0.000 0.260 11 G HA3 -0.278 3.686 3.960 0.006 0.000 0.260 11 G C 0.540 175.518 174.900 0.131 0.000 1.025 11 G CA 0.245 45.410 45.100 0.108 0.000 0.769 11 G HN 0.419 nan 8.290 nan 0.000 0.507 12 C N -0.138 119.271 119.300 0.183 0.000 2.855 12 C HA 0.540 5.003 4.460 0.006 0.000 0.279 12 C C 1.020 176.090 174.990 0.133 0.000 1.270 12 C CA -0.067 59.046 59.018 0.158 0.000 1.702 12 C CB -0.611 27.251 27.740 0.204 0.000 1.949 12 C HN 0.422 nan 8.230 nan 0.000 0.618 13 V N 1.574 121.580 119.914 0.153 0.000 2.531 13 V HA 0.442 4.566 4.120 0.006 0.000 0.301 13 V C 0.485 176.665 176.094 0.142 0.000 1.034 13 V CA -0.279 62.116 62.300 0.159 0.000 0.865 13 V CB 1.838 33.797 31.823 0.226 0.000 0.995 13 V HN 0.437 nan 8.190 nan 0.000 0.424 14 T N 1.150 115.776 114.554 0.119 0.000 2.788 14 T HA 0.452 4.806 4.350 0.006 0.000 0.280 14 T C 0.163 174.934 174.700 0.118 0.000 0.984 14 T CA -0.633 61.530 62.100 0.105 0.000 0.972 14 T CB 0.731 69.649 68.868 0.083 0.000 1.039 14 T HN 0.654 nan 8.240 nan 0.000 0.530 15 E N -0.023 120.238 120.200 0.102 0.000 2.436 15 E HA 0.202 4.555 4.350 0.006 0.000 0.262 15 E C -0.261 176.386 176.600 0.078 0.000 1.063 15 E CA -0.365 56.101 56.400 0.110 0.000 0.944 15 E CB 0.469 30.219 29.700 0.083 0.000 0.950 15 E HN 0.377 nan 8.360 nan 0.000 0.444 16 V N 4.056 124.027 119.914 0.095 0.000 2.585 16 V HA -0.017 4.107 4.120 0.006 0.000 0.296 16 V C 0.474 176.547 176.094 -0.035 0.000 1.035 16 V CA 0.261 62.559 62.300 -0.003 0.000 1.084 16 V CB 0.553 32.393 31.823 0.028 0.000 0.953 16 V HN 0.511 nan 8.190 nan 0.000 0.483 17 K N 3.372 123.653 120.400 -0.198 0.000 2.168 17 K HA 0.449 4.772 4.320 0.006 0.000 0.239 17 K C -0.889 175.534 176.600 -0.296 0.000 0.999 17 K CA -0.711 55.380 56.287 -0.326 0.000 0.900 17 K CB 1.468 33.517 32.500 -0.752 0.000 1.111 17 K HN 0.607 nan 8.250 nan 0.000 0.452 18 Y N 1.848 121.936 120.300 -0.353 0.000 2.332 18 Y HA 0.085 4.639 4.550 0.006 0.000 0.326 18 Y C 1.166 177.012 175.900 -0.091 0.000 0.978 18 Y CA -0.358 57.657 58.100 -0.141 0.000 1.205 18 Y CB 1.114 39.587 38.460 0.021 0.000 1.131 18 Y HN 0.598 nan 8.280 nan 0.000 0.462 19 Q N 4.297 123.850 119.800 -0.413 0.000 2.311 19 Q HA 0.286 4.630 4.340 0.006 0.000 0.203 19 Q C 1.182 177.140 176.000 -0.069 0.000 0.954 19 Q CA 0.685 56.463 55.803 -0.042 0.000 0.885 19 Q CB 0.236 29.050 28.738 0.128 0.000 0.963 19 Q HN 0.941 nan 8.270 nan 0.000 0.471 20 G N 1.778 110.128 108.800 -0.750 0.000 2.528 20 G HA2 -0.404 3.559 3.960 0.006 0.000 0.262 20 G HA3 -0.404 3.559 3.960 0.006 0.000 0.262 20 G C 0.522 175.275 174.900 -0.245 0.000 1.200 20 G CA 0.662 45.465 45.100 -0.495 0.000 0.951 20 G HN 0.738 nan 8.290 nan 0.000 0.566 21 S N -1.224 114.411 115.700 -0.109 0.000 2.701 21 S HA 0.347 4.820 4.470 0.006 0.000 0.220 21 S C 0.973 175.545 174.600 -0.047 0.000 0.954 21 S CA 0.945 59.089 58.200 -0.094 0.000 0.936 21 S CB -0.443 62.716 63.200 -0.067 0.000 0.777 21 S HN 1.682 nan 8.310 nan 0.000 0.518 22 c N 2.246 120.848 118.600 0.003 0.000 2.319 22 c HA 0.783 5.356 4.570 0.006 0.000 0.335 22 c C 1.268 175.420 174.090 0.103 0.000 1.274 22 c CA -0.518 55.847 56.329 0.061 0.000 1.806 22 c CB -0.175 42.398 42.510 0.105 0.000 2.329 22 c HN 0.558 nan 8.230 nan 0.000 0.524 23 G N 4.437 113.297 108.800 0.100 0.000 3.316 23 G HA2 0.438 4.402 3.960 0.006 0.000 0.255 23 G HA3 0.438 4.402 3.960 0.006 0.000 0.255 23 G C 0.705 175.728 174.900 0.205 0.000 0.880 23 G CA 0.421 45.607 45.100 0.144 0.000 1.956 23 G HN 1.306 nan 8.290 nan 0.000 0.634 24 A N 0.148 123.037 122.820 0.114 0.000 2.415 24 A HA 0.199 4.522 4.320 0.006 0.000 0.248 24 A C 2.276 179.676 177.584 -0.307 0.000 1.299 24 A CA 0.590 52.493 52.037 -0.223 0.000 0.899 24 A CB -0.843 18.016 19.000 -0.235 0.000 0.997 24 A HN 0.961 nan 8.150 nan 0.000 0.506 25 C N -0.855 118.472 119.300 0.045 0.000 2.391 25 C HA -0.209 4.255 4.460 0.006 0.000 0.276 25 C C 2.517 177.439 174.990 -0.114 0.000 1.217 25 C CA 1.012 60.057 59.018 0.046 0.000 1.766 25 C CB -1.975 25.823 27.740 0.097 0.000 2.046 25 C HN 0.865 nan 8.230 nan 0.000 0.475 26 W N 2.493 123.703 121.300 -0.150 0.000 2.363 26 W HA 0.056 4.720 4.660 0.006 0.000 0.296 26 W C 2.258 178.623 176.519 -0.256 0.000 1.212 26 W CA 1.353 58.567 57.345 -0.219 0.000 1.260 26 W CB -1.572 27.734 29.460 -0.257 0.000 1.131 26 W HN 0.487 nan 8.180 nan 0.000 0.530 27 A N 0.887 122.902 122.820 -1.341 0.000 1.898 27 A HA -0.076 4.248 4.320 0.006 0.000 0.216 27 A C 1.871 178.987 177.584 -0.779 0.000 1.181 27 A CA 1.443 52.696 52.037 -1.306 0.000 0.620 27 A CB -1.342 16.623 19.000 -1.725 0.000 0.819 27 A HN 0.185 nan 8.150 nan 0.000 0.442 28 F N 0.161 119.806 119.950 -0.508 0.000 2.186 28 F HA -0.102 4.428 4.527 0.006 0.000 0.299 28 F C 2.950 178.605 175.800 -0.241 0.000 1.090 28 F CA 1.322 59.113 58.000 -0.350 0.000 1.307 28 F CB -0.629 38.166 39.000 -0.342 0.000 1.019 28 F HN 0.271 nan 8.300 nan 0.000 0.489 29 S N -0.087 115.572 115.700 -0.069 0.000 2.368 29 S HA -0.169 4.305 4.470 0.006 0.000 0.225 29 S C 2.331 176.921 174.600 -0.016 0.000 1.030 29 S CA 1.188 59.357 58.200 -0.053 0.000 0.999 29 S CB -0.552 62.597 63.200 -0.085 0.000 0.844 29 S HN 0.281 nan 8.310 nan 0.000 0.459 30 A N 1.353 124.105 122.820 -0.112 0.000 1.877 30 A HA -0.022 4.302 4.320 0.006 0.000 0.216 30 A C 2.471 180.125 177.584 0.115 0.000 1.186 30 A CA 2.017 54.003 52.037 -0.084 0.000 0.620 30 A CB -1.296 17.460 19.000 -0.407 0.000 0.822 30 A HN 1.010 nan 8.150 nan 0.000 0.443 31 V N -1.733 118.167 119.914 -0.023 0.000 2.515 31 V HA -0.003 4.121 4.120 0.006 0.000 0.250 31 V C 2.306 178.437 176.094 0.061 0.000 1.058 31 V CA 1.927 64.238 62.300 0.019 0.000 1.064 31 V CB -1.735 30.053 31.823 -0.059 0.000 0.675 31 V HN 0.408 nan 8.190 nan 0.000 0.461 32 G N 0.214 109.050 108.800 0.060 0.000 2.418 32 G HA2 -0.154 3.809 3.960 0.006 0.000 0.217 32 G HA3 -0.154 3.809 3.960 0.006 0.000 0.217 32 G C 1.737 176.677 174.900 0.067 0.000 1.158 32 G CA 1.294 46.432 45.100 0.064 0.000 0.771 32 G HN 0.876 nan 8.290 nan 0.000 0.545 33 A N 0.200 123.086 122.820 0.110 0.000 1.902 33 A HA 0.095 4.419 4.320 0.006 0.000 0.217 33 A C 2.338 179.945 177.584 0.039 0.000 1.181 33 A CA 1.613 53.707 52.037 0.095 0.000 0.623 33 A CB -0.394 18.740 19.000 0.224 0.000 0.818 33 A HN 0.399 nan 8.150 nan 0.000 0.443 34 L N -0.022 121.253 121.223 0.087 0.000 2.156 34 L HA -0.040 4.303 4.340 0.006 0.000 0.208 34 L C 2.104 178.986 176.870 0.021 0.000 1.095 34 L CA 1.956 56.818 54.840 0.036 0.000 0.770 34 L CB -0.569 41.541 42.059 0.086 0.000 0.914 34 L HN 0.501 nan 8.230 nan 0.000 0.439 35 E N -0.473 119.749 120.200 0.035 0.000 2.118 35 E HA -0.246 4.108 4.350 0.006 0.000 0.195 35 E C 2.185 178.790 176.600 0.008 0.000 0.992 35 E CA 1.248 57.667 56.400 0.032 0.000 0.804 35 E CB -0.289 29.440 29.700 0.048 0.000 0.741 35 E HN 0.637 nan 8.360 nan 0.000 0.458 36 A N 1.069 123.874 122.820 -0.025 0.000 1.898 36 A HA -0.203 4.120 4.320 0.006 0.000 0.216 36 A C 2.105 179.625 177.584 -0.106 0.000 1.181 36 A CA 1.094 53.081 52.037 -0.084 0.000 0.620 36 A CB -0.249 18.633 19.000 -0.197 0.000 0.819 36 A HN 0.090 nan 8.150 nan 0.000 0.442 37 Q N -0.814 118.927 119.800 -0.099 0.000 2.124 37 Q HA -0.142 4.201 4.340 0.006 0.000 0.202 37 Q C 2.065 178.045 176.000 -0.033 0.000 0.977 37 Q CA 1.308 57.063 55.803 -0.080 0.000 0.850 37 Q CB -0.672 28.027 28.738 -0.064 0.000 0.901 37 Q HN 0.592 nan 8.270 nan 0.000 0.429 38 L N 1.285 122.501 121.223 -0.012 0.000 2.046 38 L HA -0.185 4.158 4.340 0.006 0.000 0.208 38 L C 2.265 179.145 176.870 0.016 0.000 1.077 38 L CA 1.896 56.742 54.840 0.010 0.000 0.747 38 L CB -0.455 41.619 42.059 0.025 0.000 0.896 38 L HN 0.014 nan 8.230 nan 0.000 0.432 39 K N -0.328 120.082 120.400 0.017 0.000 2.057 39 K HA -0.113 4.210 4.320 0.006 0.000 0.206 39 K C 1.957 178.578 176.600 0.034 0.000 1.050 39 K CA 1.773 58.080 56.287 0.033 0.000 0.935 39 K CB -0.545 31.984 32.500 0.047 0.000 0.715 39 K HN 0.427 nan 8.250 nan 0.000 0.439 40 L N 0.299 121.530 121.223 0.014 0.000 2.093 40 L HA -0.099 4.245 4.340 0.006 0.000 0.208 40 L C 2.629 179.513 176.870 0.024 0.000 1.085 40 L CA 1.420 56.274 54.840 0.023 0.000 0.755 40 L CB -0.308 41.741 42.059 -0.018 0.000 0.904 40 L HN 0.228 nan 8.230 nan 0.000 0.435 41 K N -0.570 119.839 120.400 0.014 0.000 2.211 41 K HA -0.065 4.258 4.320 0.006 0.000 0.201 41 K C 1.798 178.412 176.600 0.022 0.000 1.052 41 K CA 1.477 57.774 56.287 0.017 0.000 0.973 41 K CB 0.293 32.799 32.500 0.010 0.000 0.766 41 K HN 0.345 nan 8.250 nan 0.000 0.466 42 T N -4.536 110.033 114.554 0.025 0.000 3.003 42 T HA 0.226 4.580 4.350 0.006 0.000 0.261 42 T C 1.157 175.876 174.700 0.032 0.000 1.003 42 T CA 0.501 62.618 62.100 0.028 0.000 0.917 42 T CB 0.865 69.751 68.868 0.029 0.000 1.084 42 T HN 0.264 nan 8.240 nan 0.000 0.522 43 G N 1.620 110.442 108.800 0.036 0.000 2.184 43 G HA2 -0.239 3.724 3.960 0.006 0.000 0.264 43 G HA3 -0.239 3.724 3.960 0.006 0.000 0.264 43 G C -0.147 174.778 174.900 0.041 0.000 0.975 43 G CA 0.339 45.463 45.100 0.040 0.000 0.642 43 G HN 0.703 nan 8.290 nan 0.000 0.536 44 K N -0.458 119.967 120.400 0.041 0.000 2.345 44 K HA 0.669 4.993 4.320 0.006 0.000 0.255 44 K C -0.827 175.801 176.600 0.047 0.000 0.934 44 K CA -1.045 55.268 56.287 0.043 0.000 0.801 44 K CB 2.480 35.005 32.500 0.041 0.000 1.137 44 K HN 0.090 nan 8.250 nan 0.000 0.424 45 L N 3.774 125.027 121.223 0.051 0.000 2.257 45 L HA 0.377 4.721 4.340 0.006 0.000 0.290 45 L C -1.293 175.611 176.870 0.056 0.000 1.044 45 L CA -0.331 54.542 54.840 0.056 0.000 0.810 45 L CB 1.207 43.304 42.059 0.063 0.000 1.193 45 L HN 0.366 nan 8.230 nan 0.000 0.425 46 V N 2.943 122.891 119.914 0.057 0.000 2.638 46 V HA 0.483 4.606 4.120 0.006 0.000 0.306 46 V C 0.004 176.135 176.094 0.062 0.000 1.052 46 V CA -0.619 61.717 62.300 0.060 0.000 0.885 46 V CB 2.154 34.015 31.823 0.062 0.000 0.999 46 V HN 0.810 nan 8.190 nan 0.000 0.424 47 T N 3.383 117.976 114.554 0.065 0.000 2.884 47 T HA 0.694 5.048 4.350 0.006 0.000 0.298 47 T C -0.324 174.414 174.700 0.063 0.000 0.998 47 T CA -0.367 61.773 62.100 0.067 0.000 1.124 47 T CB 0.585 69.497 68.868 0.074 0.000 0.931 47 T HN 0.388 nan 8.240 nan 0.000 0.531 48 L N 2.171 123.425 121.223 0.052 0.000 2.352 48 L HA 0.474 4.818 4.340 0.006 0.000 0.269 48 L C 0.975 177.843 176.870 -0.003 0.000 1.034 48 L CA -1.167 53.697 54.840 0.040 0.000 0.806 48 L CB 1.571 43.653 42.059 0.039 0.000 1.244 48 L HN 0.711 nan 8.230 nan 0.000 0.447 49 S N 0.601 116.288 115.700 -0.022 0.000 2.437 49 S HA 0.222 4.695 4.470 0.006 0.000 0.304 49 S C 0.968 175.401 174.600 -0.277 0.000 1.167 49 S CA -0.094 58.034 58.200 -0.120 0.000 1.106 49 S CB 0.611 63.727 63.200 -0.140 0.000 1.099 49 S HN 0.677 nan 8.310 nan 0.000 0.524 50 A N 4.521 127.119 122.820 -0.371 0.000 1.969 50 A HA -0.068 4.256 4.320 0.006 0.000 0.218 50 A C 2.055 179.298 177.584 -0.569 0.000 1.169 50 A CA 1.404 53.032 52.037 -0.682 0.000 0.635 50 A CB -0.621 17.539 19.000 -1.400 0.000 0.810 50 A HN 0.754 nan 8.150 nan 0.000 0.445 51 Q N 0.564 120.150 119.800 -0.357 0.000 2.124 51 Q HA -0.182 4.162 4.340 0.006 0.000 0.202 51 Q C 1.788 177.423 176.000 -0.610 0.000 0.977 51 Q CA 2.109 57.720 55.803 -0.321 0.000 0.850 51 Q CB -0.645 27.991 28.738 -0.171 0.000 0.901 51 Q HN 0.821 nan 8.270 nan 0.000 0.429 52 N N -1.231 116.933 118.700 -0.894 0.000 2.104 52 N HA -0.166 4.578 4.740 0.006 0.000 0.190 52 N C 1.537 176.793 175.510 -0.423 0.000 1.024 52 N CA 1.106 53.681 53.050 -0.792 0.000 0.853 52 N CB -0.050 38.181 38.487 -0.427 0.000 1.008 52 N HN 0.281 nan 8.380 nan 0.000 0.424 53 L N 0.050 121.016 121.223 -0.427 0.000 2.072 53 L HA -0.101 4.243 4.340 0.006 0.000 0.205 53 L C 2.330 179.027 176.870 -0.289 0.000 1.079 53 L CA 0.603 55.191 54.840 -0.420 0.000 0.752 53 L CB -0.400 41.364 42.059 -0.493 0.000 0.906 53 L HN 0.097 nan 8.230 nan 0.000 0.436 54 V N 0.020 119.730 119.914 -0.339 0.000 2.332 54 V HA -0.294 3.830 4.120 0.006 0.000 0.248 54 V C 1.979 178.051 176.094 -0.036 0.000 1.055 54 V CA 1.975 64.209 62.300 -0.109 0.000 1.038 54 V CB -0.483 31.251 31.823 -0.148 0.000 0.651 54 V HN 0.451 nan 8.190 nan 0.000 0.450 55 D N -1.165 119.177 120.400 -0.096 0.000 2.213 55 D HA -0.050 4.594 4.640 0.006 0.000 0.205 55 D C 1.904 178.183 176.300 -0.035 0.000 0.961 55 D CA 1.355 55.348 54.000 -0.013 0.000 0.853 55 D CB -0.068 40.792 40.800 0.101 0.000 0.967 55 D HN 0.509 nan 8.370 nan 0.000 0.496 56 C N -0.624 118.571 119.300 -0.175 0.000 2.689 56 C HA 0.209 4.672 4.460 0.006 0.000 0.336 56 C C 1.443 176.118 174.990 -0.525 0.000 1.304 56 C CA -0.544 58.305 59.018 -0.281 0.000 1.860 56 C CB -0.121 27.455 27.740 -0.274 0.000 2.405 56 C HN 0.117 nan 8.230 nan 0.000 0.557 57 S N 2.134 117.407 115.700 -0.712 0.000 3.363 57 S HA 0.335 4.808 4.470 0.006 0.000 0.267 57 S C 0.672 175.221 174.600 -0.086 0.000 1.288 57 S CA 0.054 57.910 58.200 -0.572 0.000 0.948 57 S CB -0.467 62.372 63.200 -0.602 0.000 1.397 57 S HN 0.708 nan 8.310 nan 0.000 0.493 58 T N 1.581 116.177 114.554 0.071 0.000 2.847 58 T HA 0.351 4.704 4.350 0.006 0.000 0.237 58 T C 1.343 176.082 174.700 0.065 0.000 1.049 58 T CA 0.140 62.268 62.100 0.046 0.000 1.107 58 T CB -0.582 68.302 68.868 0.027 0.000 2.638 58 T HN 0.373 nan 8.240 nan 0.000 0.487 59 E N 1.318 121.529 120.200 0.019 0.000 2.108 59 E HA -0.301 4.052 4.350 0.006 0.000 0.203 59 E C 1.995 178.568 176.600 -0.046 0.000 1.022 59 E CA 2.316 58.707 56.400 -0.015 0.000 0.823 59 E CB -0.512 29.176 29.700 -0.019 0.000 0.744 59 E HN 0.606 nan 8.360 nan 0.000 0.456 60 K N -0.661 119.694 120.400 -0.075 0.000 2.281 60 K HA -0.167 4.157 4.320 0.006 0.000 0.203 60 K C 0.888 177.200 176.600 -0.479 0.000 1.046 60 K CA 1.554 57.672 56.287 -0.281 0.000 0.938 60 K CB -0.401 31.884 32.500 -0.358 0.000 0.737 60 K HN 0.438 nan 8.250 nan 0.000 0.458 61 Y N -0.921 119.366 120.300 -0.022 0.000 2.555 61 Y HA 0.305 4.858 4.550 0.006 0.000 0.259 61 Y C 1.259 177.137 175.900 -0.037 0.000 1.179 61 Y CA -0.052 58.033 58.100 -0.026 0.000 1.230 61 Y CB 0.822 39.269 38.460 -0.021 0.000 1.146 61 Y HN 0.209 nan 8.280 nan 0.000 0.526 62 G N 0.455 109.276 108.800 0.035 0.000 2.168 62 G HA2 -0.300 3.663 3.960 0.006 0.000 0.263 62 G HA3 -0.300 3.663 3.960 0.006 0.000 0.263 62 G C -0.051 174.841 174.900 -0.014 0.000 0.977 62 G CA 0.061 45.193 45.100 0.054 0.000 0.659 62 G HN 0.307 nan 8.290 nan 0.000 0.533 63 N N 0.015 118.631 118.700 -0.139 0.000 2.492 63 N HA 0.527 5.271 4.740 0.006 0.000 0.289 63 N C 0.622 175.953 175.510 -0.297 0.000 1.133 63 N CA -0.243 52.546 53.050 -0.436 0.000 0.961 63 N CB 1.107 39.179 38.487 -0.691 0.000 1.186 63 N HN 0.305 nan 8.380 nan 0.000 0.493 64 K N 0.646 120.833 120.400 -0.355 0.000 2.758 64 K HA 0.258 4.582 4.320 0.006 0.000 0.208 64 K C 0.931 177.502 176.600 -0.049 0.000 1.091 64 K CA -0.387 55.800 56.287 -0.167 0.000 1.059 64 K CB 0.417 32.816 32.500 -0.167 0.000 0.801 64 K HN 0.793 nan 8.250 nan 0.000 0.470 65 G N 1.319 110.155 108.800 0.059 0.000 2.660 65 G HA2 -0.407 3.556 3.960 0.006 0.000 0.321 65 G HA3 -0.407 3.556 3.960 0.006 0.000 0.321 65 G C 1.103 176.158 174.900 0.260 0.000 1.246 65 G CA 0.543 45.780 45.100 0.228 0.000 1.000 65 G HN 0.395 nan 8.290 nan 0.000 0.550 66 c N 1.520 120.197 118.600 0.128 0.000 2.466 66 c HA 0.113 4.687 4.570 0.006 0.000 0.283 66 c C 2.075 176.214 174.090 0.081 0.000 1.472 66 c CA 1.018 57.410 56.329 0.105 0.000 1.765 66 c CB -1.349 41.186 42.510 0.042 0.000 1.724 66 c HN 0.556 nan 8.230 nan 0.000 0.560 67 N N 0.490 119.218 118.700 0.046 0.000 2.251 67 N HA 0.277 5.021 4.740 0.006 0.000 0.217 67 N C 0.589 176.063 175.510 -0.061 0.000 1.124 67 N CA 0.774 53.817 53.050 -0.011 0.000 0.843 67 N CB 0.663 39.125 38.487 -0.042 0.000 1.024 67 N HN 0.621 nan 8.380 nan 0.000 0.501 68 G N -1.108 107.681 108.800 -0.019 0.000 2.484 68 G HA2 0.304 4.267 3.960 0.006 0.000 0.685 68 G HA3 0.304 4.267 3.960 0.006 0.000 0.685 68 G C -0.554 173.828 174.900 -0.864 0.000 1.294 68 G CA -0.597 44.360 45.100 -0.238 0.000 0.879 68 G HN 0.427 nan 8.290 nan 0.000 0.646 69 G N -1.206 106.697 108.800 -1.496 0.000 2.489 69 G HA2 0.793 4.757 3.960 0.006 0.000 0.305 69 G HA3 0.793 4.757 3.960 0.006 0.000 0.305 69 G C -1.724 172.231 174.900 -1.575 0.000 1.311 69 G CA -0.550 43.249 45.100 -2.168 0.000 0.813 69 G HN 1.114 nan 8.290 nan 0.000 0.480 70 F N -0.181 119.324 119.950 -0.743 0.000 2.532 70 F HA 0.568 5.098 4.527 0.006 0.000 0.321 70 F C 1.260 176.927 175.800 -0.222 0.000 1.089 70 F CA -0.906 56.889 58.000 -0.340 0.000 0.926 70 F CB 2.388 41.204 39.000 -0.307 0.000 1.168 70 F HN 0.290 nan 8.300 nan 0.000 0.459 71 M N 0.401 119.983 119.600 -0.030 0.000 2.175 71 M HA -0.105 4.379 4.480 0.006 0.000 0.264 71 M C 2.268 178.134 176.300 -0.723 0.000 1.063 71 M CA 1.964 57.043 55.300 -0.369 0.000 1.119 71 M CB -0.862 31.536 32.600 -0.338 0.000 1.377 71 M HN 0.797 nan 8.290 nan 0.000 0.415 72 T N -2.465 111.862 114.554 -0.378 0.000 2.746 72 T HA -0.153 4.200 4.350 0.006 0.000 0.267 72 T C 1.856 176.284 174.700 -0.454 0.000 1.039 72 T CA 1.924 63.733 62.100 -0.485 0.000 1.142 72 T CB -1.353 67.382 68.868 -0.222 0.000 0.866 72 T HN 0.535 nan 8.240 nan 0.000 0.444 73 T N -0.138 114.306 114.554 -0.183 0.000 2.995 73 T HA 0.361 4.714 4.350 0.006 0.000 0.269 73 T C 2.246 176.901 174.700 -0.075 0.000 1.091 73 T CA 0.724 62.819 62.100 -0.008 0.000 1.128 73 T CB -0.605 68.343 68.868 0.132 0.000 0.891 73 T HN 0.524 nan 8.240 nan 0.000 0.492 74 A N 1.258 123.971 122.820 -0.179 0.000 1.898 74 A HA 0.175 4.499 4.320 0.006 0.000 0.216 74 A C 1.899 179.416 177.584 -0.111 0.000 1.181 74 A CA 0.998 52.956 52.037 -0.130 0.000 0.620 74 A CB -0.983 17.948 19.000 -0.116 0.000 0.819 74 A HN 0.461 nan 8.150 nan 0.000 0.442 75 F N -0.076 119.787 119.950 -0.146 0.000 2.171 75 F HA -0.141 4.390 4.527 0.007 0.000 0.300 75 F C 2.508 178.256 175.800 -0.086 0.000 1.090 75 F CA 1.475 59.380 58.000 -0.159 0.000 1.293 75 F CB -1.011 37.793 39.000 -0.327 0.000 1.013 75 F HN 0.273 nan 8.300 nan 0.000 0.486 76 Q N -0.328 119.526 119.800 0.090 0.000 2.084 76 Q HA -0.243 4.100 4.340 0.006 0.000 0.202 76 Q C 2.162 178.224 176.000 0.103 0.000 0.978 76 Q CA 1.680 57.610 55.803 0.211 0.000 0.844 76 Q CB -0.915 28.021 28.738 0.330 0.000 0.898 76 Q HN 0.533 nan 8.270 nan 0.000 0.426 77 Y N 0.137 120.247 120.300 -0.316 0.000 2.128 77 Y HA -0.190 4.364 4.550 0.006 0.000 0.284 77 Y C 1.690 177.447 175.900 -0.238 0.000 1.154 77 Y CA 1.917 59.642 58.100 -0.625 0.000 1.149 77 Y CB -0.290 37.558 38.460 -1.020 0.000 0.976 77 Y HN 0.168 nan 8.280 nan 0.000 0.505 78 I N -0.121 120.264 120.570 -0.308 0.000 2.286 78 I HA -0.316 3.858 4.170 0.006 0.000 0.248 78 I C 2.308 178.283 176.117 -0.236 0.000 1.115 78 I CA 1.513 62.623 61.300 -0.316 0.000 1.392 78 I CB -0.432 37.554 38.000 -0.023 0.000 1.065 78 I HN 0.289 nan 8.210 nan 0.000 0.418 79 I N 0.714 121.228 120.570 -0.094 0.000 2.163 79 I HA -0.282 3.892 4.170 0.006 0.000 0.240 79 I C 2.155 178.226 176.117 -0.077 0.000 1.081 79 I CA 1.448 62.727 61.300 -0.034 0.000 1.353 79 I CB -0.473 37.566 38.000 0.065 0.000 1.054 79 I HN 0.192 nan 8.210 nan 0.000 0.407 80 D N 0.578 120.937 120.400 -0.067 0.000 2.123 80 D HA -0.219 4.425 4.640 0.006 0.000 0.196 80 D C 1.827 178.036 176.300 -0.151 0.000 0.992 80 D CA 1.408 55.381 54.000 -0.044 0.000 0.833 80 D CB -0.570 40.286 40.800 0.093 0.000 0.954 80 D HN 0.256 nan 8.370 nan 0.000 0.455 81 N N 0.255 118.726 118.700 -0.382 0.000 2.457 81 N HA -0.090 4.653 4.740 0.006 0.000 0.180 81 N C -0.139 175.179 175.510 -0.319 0.000 1.050 81 N CA 0.378 53.135 53.050 -0.487 0.000 0.906 81 N CB 0.113 37.944 38.487 -1.094 0.000 0.968 81 N HN -0.040 nan 8.380 nan 0.000 0.445 82 K N -1.861 118.405 120.400 -0.223 0.000 3.230 82 K HA -0.129 4.194 4.320 0.006 0.000 0.285 82 K C -0.240 176.319 176.600 -0.068 0.000 1.196 82 K CA 0.422 56.647 56.287 -0.102 0.000 0.838 82 K CB -1.681 30.796 32.500 -0.038 0.000 1.262 82 K HN 0.471 nan 8.250 nan 0.000 0.492 83 G N -0.077 108.630 108.800 -0.155 0.000 2.350 83 G HA2 0.402 4.365 3.960 0.006 0.000 0.304 83 G HA3 0.402 4.365 3.960 0.006 0.000 0.304 83 G C -1.890 172.973 174.900 -0.062 0.000 1.421 83 G CA -0.580 44.507 45.100 -0.021 0.000 0.934 83 G HN 0.156 nan 8.290 nan 0.000 0.632 84 I N 0.172 120.839 120.570 0.162 0.000 2.722 84 I HA 0.475 4.649 4.170 0.006 0.000 0.295 84 I C -1.124 175.198 176.117 0.343 0.000 1.161 84 I CA -0.995 60.452 61.300 0.246 0.000 1.032 84 I CB 2.050 40.127 38.000 0.128 0.000 1.244 84 I HN 0.504 nan 8.210 nan 0.000 0.421 85 D N 4.183 124.829 120.400 0.411 0.000 2.354 85 D HA 0.243 4.887 4.640 0.006 0.000 0.247 85 D C -0.070 176.348 176.300 0.196 0.000 1.138 85 D CA 0.053 54.237 54.000 0.307 0.000 0.958 85 D CB 1.470 42.490 40.800 0.367 0.000 1.144 85 D HN 0.573 nan 8.370 nan 0.000 0.458 86 S N -0.439 115.364 115.700 0.173 0.000 2.593 86 S HA -0.011 4.463 4.470 0.006 0.000 0.269 86 S C 0.862 175.526 174.600 0.107 0.000 1.334 86 S CA -0.485 57.788 58.200 0.121 0.000 1.015 86 S CB 1.276 64.543 63.200 0.111 0.000 0.912 86 S HN 0.444 nan 8.310 nan 0.000 0.541 87 D N 1.889 122.338 120.400 0.082 0.000 2.144 87 D HA -0.055 4.589 4.640 0.006 0.000 0.200 87 D C 2.056 178.407 176.300 0.086 0.000 0.978 87 D CA 1.535 55.585 54.000 0.083 0.000 0.833 87 D CB -0.489 40.360 40.800 0.083 0.000 0.961 87 D HN 0.705 nan 8.370 nan 0.000 0.470 88 A N 0.106 122.964 122.820 0.062 0.000 1.908 88 A HA -0.199 4.125 4.320 0.006 0.000 0.218 88 A C 2.340 179.911 177.584 -0.021 0.000 1.181 88 A CA 2.573 54.629 52.037 0.031 0.000 0.627 88 A CB -0.987 18.031 19.000 0.029 0.000 0.818 88 A HN 0.406 nan 8.150 nan 0.000 0.445 89 S N -3.519 112.146 115.700 -0.059 0.000 2.470 89 S HA 0.042 4.515 4.470 0.006 0.000 0.225 89 S C 0.477 174.996 174.600 -0.135 0.000 1.006 89 S CA 0.696 58.738 58.200 -0.263 0.000 0.934 89 S CB -0.158 62.750 63.200 -0.486 0.000 0.778 89 S HN 0.511 nan 8.310 nan 0.000 0.517 90 Y N 2.706 122.945 120.300 -0.101 0.000 2.535 90 Y HA 0.526 5.080 4.550 0.006 0.000 0.351 90 Y C -3.138 172.764 175.900 0.004 0.000 1.050 90 Y CA -3.586 54.487 58.100 -0.045 0.000 1.168 90 Y CB 0.564 39.025 38.460 0.001 0.000 1.116 90 Y HN 0.088 nan 8.280 nan 0.000 0.654 91 P HA -0.044 nan 4.420 nan 0.000 0.268 91 P C -0.906 176.521 177.300 0.212 0.000 1.208 91 P CA 0.357 63.566 63.100 0.181 0.000 0.777 91 P CB 0.502 32.269 31.700 0.112 0.000 0.875 92 Y N 2.863 123.209 120.300 0.076 0.000 2.359 92 Y HA 0.134 4.688 4.550 0.006 0.000 0.334 92 Y C 1.101 177.049 175.900 0.079 0.000 1.058 92 Y CA 0.345 58.482 58.100 0.062 0.000 1.244 92 Y CB 0.652 39.197 38.460 0.142 0.000 1.187 92 Y HN 0.232 nan 8.280 nan 0.000 0.510 93 K N 4.690 124.783 120.400 -0.513 0.000 2.402 93 K HA 0.322 4.646 4.320 0.006 0.000 0.204 93 K C 0.574 176.836 176.600 -0.563 0.000 1.056 93 K CA 0.432 56.485 56.287 -0.390 0.000 1.069 93 K CB 0.351 32.744 32.500 -0.178 0.000 0.888 93 K HN 0.791 nan 8.250 nan 0.000 0.546 94 A N 1.201 123.301 122.820 -1.201 0.000 2.822 94 A HA -0.226 4.098 4.320 0.006 0.000 0.287 94 A C -0.009 177.406 177.584 -0.281 0.000 1.479 94 A CA 1.322 52.948 52.037 -0.685 0.000 0.779 94 A CB -1.759 17.065 19.000 -0.295 0.000 1.022 94 A HN 0.324 nan 8.150 nan 0.000 0.532 95 M N -0.298 119.150 119.600 -0.253 0.000 2.578 95 M HA 0.443 4.926 4.480 0.006 0.000 0.276 95 M C -1.254 175.000 176.300 -0.077 0.000 1.245 95 M CA -0.449 54.780 55.300 -0.119 0.000 0.871 95 M CB 1.797 34.339 32.600 -0.097 0.000 1.722 95 M HN 0.242 nan 8.290 nan 0.000 0.473 96 D N 2.731 123.109 120.400 -0.036 0.000 2.312 96 D HA 0.327 4.971 4.640 0.006 0.000 0.252 96 D C -0.675 175.624 176.300 -0.003 0.000 1.150 96 D CA 0.179 54.173 54.000 -0.010 0.000 0.870 96 D CB 0.859 41.659 40.800 0.000 0.000 1.153 96 D HN 0.469 nan 8.370 nan 0.000 0.457 97 Q N 1.102 120.912 119.800 0.017 0.000 2.552 97 Q HA 0.406 4.750 4.340 0.006 0.000 0.289 97 Q C -0.331 175.701 176.000 0.054 0.000 1.097 97 Q CA -1.008 54.816 55.803 0.035 0.000 0.812 97 Q CB 2.139 30.912 28.738 0.059 0.000 1.460 97 Q HN 0.117 nan 8.270 nan 0.000 0.452 98 K N 0.328 120.760 120.400 0.052 0.000 2.258 98 K HA 0.176 4.500 4.320 0.006 0.000 0.264 98 K C -0.229 176.434 176.600 0.104 0.000 1.007 98 K CA -0.401 55.922 56.287 0.060 0.000 0.941 98 K CB 0.719 33.243 32.500 0.040 0.000 0.966 98 K HN 0.524 nan 8.250 nan 0.000 0.480 99 C N 2.350 121.720 119.300 0.117 0.000 2.648 99 C HA 0.047 4.511 4.460 0.006 0.000 0.415 99 C C 0.693 175.786 174.990 0.172 0.000 1.366 99 C CA 0.242 59.372 59.018 0.186 0.000 1.756 99 C CB -0.479 27.362 27.740 0.169 0.000 2.549 99 C HN 0.800 nan 8.230 nan 0.000 0.597 100 Q N 3.816 123.740 119.800 0.207 0.000 2.106 100 Q HA 0.247 4.590 4.340 0.006 0.000 0.273 100 Q C -0.703 175.304 176.000 0.012 0.000 0.853 100 Q CA -0.430 55.362 55.803 -0.018 0.000 1.118 100 Q CB -0.336 28.232 28.738 -0.283 0.000 1.240 100 Q HN 0.884 nan 8.270 nan 0.000 0.445 101 Y N 0.888 121.326 120.300 0.229 0.000 2.702 101 Y HA 0.288 4.841 4.550 0.006 0.000 0.336 101 Y C -0.547 175.453 175.900 0.168 0.000 1.235 101 Y CA 0.582 58.860 58.100 0.296 0.000 1.492 101 Y CB 0.656 39.307 38.460 0.318 0.000 1.308 101 Y HN 0.133 nan 8.280 nan 0.000 0.589 102 D N 3.484 123.433 120.400 -0.751 0.000 2.602 102 D HA 0.101 4.745 4.640 0.006 0.000 0.245 102 D C 0.381 176.249 176.300 -0.720 0.000 1.325 102 D CA 0.108 53.803 54.000 -0.509 0.000 0.952 102 D CB 1.508 42.248 40.800 -0.099 0.000 1.317 102 D HN 0.664 nan 8.370 nan 0.000 0.577 103 S N 3.200 118.563 115.700 -0.561 0.000 2.465 103 S HA -0.192 4.281 4.470 0.006 0.000 0.241 103 S C 1.466 175.950 174.600 -0.193 0.000 1.000 103 S CA 0.741 58.793 58.200 -0.247 0.000 0.964 103 S CB -0.101 63.113 63.200 0.023 0.000 0.763 103 S HN 0.495 nan 8.310 nan 0.000 0.512 104 K N -0.036 120.190 120.400 -0.289 0.000 2.209 104 K HA -0.057 4.267 4.320 0.006 0.000 0.204 104 K C 0.496 176.771 176.600 -0.542 0.000 1.048 104 K CA 1.303 57.331 56.287 -0.432 0.000 0.940 104 K CB -0.235 31.885 32.500 -0.634 0.000 0.729 104 K HN 0.567 nan 8.250 nan 0.000 0.451 105 Y N 0.317 120.558 120.300 -0.099 0.000 2.584 105 Y HA 0.171 4.725 4.550 0.006 0.000 0.254 105 Y C 0.267 176.167 175.900 0.000 0.000 1.177 105 Y CA -0.796 57.278 58.100 -0.044 0.000 1.216 105 Y CB 0.081 38.517 38.460 -0.041 0.000 1.172 105 Y HN -0.117 nan 8.280 nan 0.000 0.529 106 R N 1.305 121.857 120.500 0.087 0.000 2.502 106 R HA 0.199 4.542 4.340 0.006 0.000 0.292 106 R C 0.780 177.159 176.300 0.132 0.000 0.998 106 R CA 0.822 57.014 56.100 0.155 0.000 1.056 106 R CB 0.524 30.917 30.300 0.155 0.000 0.939 106 R HN 0.329 nan 8.270 nan 0.000 0.411 107 A N 3.442 126.348 122.820 0.144 0.000 2.358 107 A HA 0.462 4.786 4.320 0.006 0.000 0.223 107 A C -0.085 177.551 177.584 0.088 0.000 1.218 107 A CA 0.580 52.683 52.037 0.109 0.000 0.942 107 A CB 0.567 19.634 19.000 0.111 0.000 1.005 107 A HN 0.800 nan 8.150 nan 0.000 0.514 108 A N -1.192 121.684 122.820 0.094 0.000 2.601 108 A HA 0.694 5.018 4.320 0.006 0.000 0.291 108 A C -0.361 177.260 177.584 0.062 0.000 1.075 108 A CA 0.195 52.273 52.037 0.068 0.000 0.671 108 A CB 0.323 19.359 19.000 0.061 0.000 1.277 108 A HN 0.846 nan 8.150 nan 0.000 0.417 109 T N -2.657 111.920 114.554 0.037 0.000 2.864 109 T HA 0.717 5.070 4.350 0.006 0.000 0.289 109 T C -0.744 173.962 174.700 0.009 0.000 1.082 109 T CA -0.489 61.623 62.100 0.019 0.000 1.009 109 T CB 1.215 70.092 68.868 0.015 0.000 1.234 109 T HN 2.080 nan 8.240 nan 0.000 0.526 110 C N 1.562 120.861 119.300 -0.001 0.000 2.551 110 C HA 0.739 5.203 4.460 0.006 0.000 0.332 110 C C 1.432 176.422 174.990 -0.001 0.000 1.139 110 C CA 0.228 59.244 59.018 -0.003 0.000 1.328 110 C CB 0.723 28.475 27.740 0.020 0.000 1.903 110 C HN 1.146 nan 8.230 nan 0.000 0.459 111 S N 3.398 119.092 115.700 -0.009 0.000 2.497 111 S HA 0.269 4.743 4.470 0.006 0.000 0.218 111 S C 0.225 174.819 174.600 -0.010 0.000 1.023 111 S CA 0.081 58.276 58.200 -0.008 0.000 0.913 111 S CB -0.069 63.123 63.200 -0.015 0.000 0.800 111 S HN 0.973 nan 8.310 nan 0.000 0.505 112 K N -0.648 119.742 120.400 -0.018 0.000 2.735 112 K HA 0.455 4.778 4.320 0.006 0.000 0.295 112 K C -1.969 174.605 176.600 -0.044 0.000 1.052 112 K CA -1.111 55.148 56.287 -0.046 0.000 0.853 112 K CB 0.584 33.016 32.500 -0.115 0.000 1.535 112 K HN 0.273 nan 8.250 nan 0.000 0.383 113 Y N -2.039 118.146 120.300 -0.192 0.000 2.597 113 Y HA 0.673 5.227 4.550 0.006 0.000 0.340 113 Y C -1.457 174.254 175.900 -0.315 0.000 1.097 113 Y CA -0.894 57.008 58.100 -0.330 0.000 1.037 113 Y CB 2.254 40.558 38.460 -0.259 0.000 1.305 113 Y HN 0.559 nan 8.280 nan 0.000 0.463 114 T N 2.311 116.607 114.554 -0.431 0.000 2.824 114 T HA 0.383 4.736 4.350 0.006 0.000 0.282 114 T C -1.106 173.491 174.700 -0.172 0.000 0.993 114 T CA -0.859 60.973 62.100 -0.447 0.000 0.967 114 T CB 1.294 69.698 68.868 -0.773 0.000 0.960 114 T HN 0.649 nan 8.240 nan 0.000 0.441 115 E N 2.635 122.820 120.200 -0.025 0.000 2.151 115 E HA 0.434 4.788 4.350 0.006 0.000 0.275 115 E C -0.323 176.333 176.600 0.093 0.000 0.936 115 E CA -0.602 55.864 56.400 0.109 0.000 0.777 115 E CB 1.560 31.357 29.700 0.161 0.000 1.108 115 E HN 0.424 nan 8.360 nan 0.000 0.401 116 L N 3.593 124.892 121.223 0.127 0.000 2.439 116 L HA 0.365 4.708 4.340 0.006 0.000 0.261 116 L C -1.992 174.930 176.870 0.087 0.000 1.153 116 L CA -2.158 52.748 54.840 0.109 0.000 0.808 116 L CB 0.040 42.166 42.059 0.110 0.000 1.126 116 L HN 0.277 nan 8.230 nan 0.000 0.460 117 P HA -0.009 nan 4.420 nan 0.000 0.271 117 P C -0.865 176.462 177.300 0.045 0.000 1.216 117 P CA -0.202 62.943 63.100 0.075 0.000 0.771 117 P CB 0.162 31.902 31.700 0.065 0.000 0.864 118 Y N 2.647 122.914 120.300 -0.054 0.000 2.865 118 Y HA 0.140 4.694 4.550 0.006 0.000 0.338 118 Y C 1.756 177.590 175.900 -0.110 0.000 1.269 118 Y CA 1.942 59.955 58.100 -0.145 0.000 1.585 118 Y CB -0.448 37.924 38.460 -0.146 0.000 1.224 118 Y HN 0.840 nan 8.280 nan 0.000 0.554 119 G N 4.771 113.145 108.800 -0.709 0.000 2.196 119 G HA2 -0.309 3.654 3.960 0.006 0.000 0.268 119 G HA3 -0.309 3.654 3.960 0.006 0.000 0.268 119 G C 0.280 175.095 174.900 -0.141 0.000 0.975 119 G CA 0.098 44.940 45.100 -0.431 0.000 0.648 119 G HN 0.562 nan 8.290 nan 0.000 0.538 120 R N 0.749 121.197 120.500 -0.085 0.000 2.308 120 R HA 0.280 4.624 4.340 0.006 0.000 0.325 120 R C 1.210 177.526 176.300 0.026 0.000 1.161 120 R CA -0.119 55.978 56.100 -0.004 0.000 1.022 120 R CB 0.350 30.662 30.300 0.019 0.000 1.091 120 R HN 0.598 nan 8.270 nan 0.000 0.497 121 E N 1.144 121.394 120.200 0.083 0.000 2.208 121 E HA -0.174 4.179 4.350 0.006 0.000 0.193 121 E C 0.977 177.709 176.600 0.219 0.000 0.988 121 E CA 1.210 57.746 56.400 0.227 0.000 0.828 121 E CB 0.324 30.222 29.700 0.330 0.000 0.763 121 E HN 0.555 nan 8.360 nan 0.000 0.478 122 D N 0.623 121.085 120.400 0.104 0.000 2.117 122 D HA -0.127 4.517 4.640 0.006 0.000 0.198 122 D C 1.990 178.331 176.300 0.070 0.000 0.982 122 D CA 0.770 54.805 54.000 0.058 0.000 0.828 122 D CB -0.489 40.327 40.800 0.027 0.000 0.967 122 D HN 0.070 nan 8.370 nan 0.000 0.464 123 V N 0.721 120.677 119.914 0.069 0.000 2.427 123 V HA -0.164 3.960 4.120 0.006 0.000 0.248 123 V C 2.570 178.715 176.094 0.085 0.000 1.051 123 V CA 1.059 63.401 62.300 0.069 0.000 1.048 123 V CB -0.577 31.282 31.823 0.060 0.000 0.666 123 V HN 0.137 nan 8.190 nan 0.000 0.456 124 L N 0.701 121.972 121.223 0.081 0.000 2.046 124 L HA -0.159 4.184 4.340 0.006 0.000 0.208 124 L C 2.400 179.380 176.870 0.184 0.000 1.077 124 L CA 2.187 57.054 54.840 0.045 0.000 0.747 124 L CB -0.830 41.135 42.059 -0.155 0.000 0.896 124 L HN 0.286 nan 8.230 nan 0.000 0.432 125 K N -0.397 120.187 120.400 0.307 0.000 2.057 125 K HA -0.211 4.113 4.320 0.006 0.000 0.207 125 K C 1.875 178.578 176.600 0.172 0.000 1.049 125 K CA 1.887 58.296 56.287 0.202 0.000 0.931 125 K CB -0.163 32.243 32.500 -0.156 0.000 0.714 125 K HN 0.536 nan 8.250 nan 0.000 0.440 126 E N 0.139 120.409 120.200 0.116 0.000 2.085 126 E HA -0.204 4.150 4.350 0.006 0.000 0.194 126 E C 2.050 178.723 176.600 0.121 0.000 0.994 126 E CA 1.159 57.626 56.400 0.111 0.000 0.801 126 E CB -0.182 29.564 29.700 0.076 0.000 0.743 126 E HN 0.449 nan 8.360 nan 0.000 0.453 127 A N 1.172 124.045 122.820 0.088 0.000 1.902 127 A HA -0.129 4.194 4.320 0.006 0.000 0.217 127 A C 2.538 180.133 177.584 0.018 0.000 1.181 127 A CA 1.142 53.165 52.037 -0.023 0.000 0.623 127 A CB -0.642 18.322 19.000 -0.061 0.000 0.818 127 A HN 0.117 nan 8.150 nan 0.000 0.443 128 V N -0.256 119.775 119.914 0.196 0.000 2.407 128 V HA -0.222 3.902 4.120 0.006 0.000 0.248 128 V C 2.978 179.396 176.094 0.541 0.000 1.055 128 V CA 1.885 64.411 62.300 0.376 0.000 1.049 128 V CB -1.089 31.077 31.823 0.571 0.000 0.662 128 V HN 0.619 nan 8.190 nan 0.000 0.455 129 A N 0.298 123.384 122.820 0.444 0.000 1.872 129 A HA -0.172 4.152 4.320 0.006 0.000 0.214 129 A C 2.001 179.772 177.584 0.311 0.000 1.187 129 A CA 1.988 54.233 52.037 0.347 0.000 0.614 129 A CB -0.572 18.607 19.000 0.297 0.000 0.826 129 A HN 0.672 nan 8.150 nan 0.000 0.442 130 N N -1.376 117.453 118.700 0.215 0.000 2.405 130 N HA 0.001 4.744 4.740 0.006 0.000 0.175 130 N C 1.315 176.881 175.510 0.094 0.000 1.051 130 N CA 0.489 53.629 53.050 0.150 0.000 0.899 130 N CB 0.203 38.743 38.487 0.087 0.000 1.000 130 N HN 0.167 nan 8.380 nan 0.000 0.451 131 K N -0.042 120.343 120.400 -0.024 0.000 2.306 131 K HA 0.333 4.656 4.320 0.006 0.000 0.200 131 K C 0.990 177.364 176.600 -0.377 0.000 1.083 131 K CA 0.530 56.672 56.287 -0.243 0.000 0.959 131 K CB 0.894 33.004 32.500 -0.649 0.000 0.994 131 K HN 0.199 nan 8.250 nan 0.000 0.492 132 G N 0.979 109.522 108.800 -0.429 0.000 2.325 132 G HA2 -0.010 3.953 3.960 0.006 0.000 0.285 132 G HA3 -0.010 3.953 3.960 0.006 0.000 0.285 132 G C -3.096 171.415 174.900 -0.649 0.000 1.303 132 G CA -1.152 43.334 45.100 -1.024 0.000 0.970 132 G HN -0.207 nan 8.290 nan 0.000 0.490 133 P HA 0.408 nan 4.420 nan 0.000 0.266 133 P C -0.301 176.948 177.300 -0.086 0.000 1.195 133 P CA -0.098 62.876 63.100 -0.210 0.000 0.768 133 P CB 1.107 32.721 31.700 -0.143 0.000 0.838 134 V N 3.103 123.027 119.914 0.016 0.000 2.540 134 V HA 0.251 4.375 4.120 0.006 0.000 0.302 134 V C 0.147 176.296 176.094 0.092 0.000 1.035 134 V CA -0.470 61.876 62.300 0.078 0.000 0.873 134 V CB 1.987 33.844 31.823 0.056 0.000 0.992 134 V HN 0.427 nan 8.190 nan 0.000 0.428 135 S N 3.443 119.243 115.700 0.167 0.000 2.548 135 S HA 0.630 5.104 4.470 0.006 0.000 0.277 135 S C -0.133 174.519 174.600 0.086 0.000 1.315 135 S CA -0.424 57.856 58.200 0.133 0.000 1.050 135 S CB 1.214 64.545 63.200 0.218 0.000 0.918 135 S HN 0.926 nan 8.310 nan 0.000 0.497 136 V N 0.147 120.072 119.914 0.018 0.000 3.159 136 V HA 1.022 5.145 4.120 0.006 0.000 0.308 136 V C -0.060 176.027 176.094 -0.012 0.000 1.190 136 V CA -1.035 61.266 62.300 0.001 0.000 1.037 136 V CB 1.619 33.394 31.823 -0.081 0.000 1.060 136 V HN 0.844 nan 8.190 nan 0.000 0.437 137 G N 0.309 109.130 108.800 0.035 0.000 2.416 137 G HA2 0.766 4.730 3.960 0.006 0.000 0.329 137 G HA3 0.766 4.730 3.960 0.006 0.000 0.329 137 G C -0.646 174.260 174.900 0.010 0.000 1.173 137 G CA -0.245 44.875 45.100 0.034 0.000 0.929 137 G HN 1.886 nan 8.290 nan 0.000 0.475 138 V N -0.727 119.173 119.914 -0.024 0.000 3.102 138 V HA 0.717 4.841 4.120 0.006 0.000 0.312 138 V C -1.034 175.044 176.094 -0.026 0.000 1.135 138 V CA -1.298 60.993 62.300 -0.016 0.000 1.022 138 V CB 2.263 34.083 31.823 -0.004 0.000 1.056 138 V HN 0.561 nan 8.190 nan 0.000 0.436 139 D N 2.167 122.563 120.400 -0.006 0.000 2.393 139 D HA 0.604 5.248 4.640 0.006 0.000 0.232 139 D C 0.566 176.840 176.300 -0.043 0.000 1.192 139 D CA 0.314 54.324 54.000 0.017 0.000 0.882 139 D CB 1.158 42.017 40.800 0.098 0.000 1.038 139 D HN 0.976 nan 8.370 nan 0.000 0.499 140 A N 4.597 127.275 122.820 -0.236 0.000 2.465 140 A HA 0.149 4.472 4.320 0.006 0.000 0.255 140 A C 1.112 178.591 177.584 -0.176 0.000 1.274 140 A CA -0.373 51.351 52.037 -0.522 0.000 0.920 140 A CB 0.016 18.373 19.000 -1.073 0.000 1.033 140 A HN 0.483 nan 8.150 nan 0.000 0.516 141 R N 1.203 121.601 120.500 -0.169 0.000 4.792 141 R HA 0.228 4.572 4.340 0.006 0.000 0.205 141 R C -1.176 174.771 176.300 -0.588 0.000 1.875 141 R CA 0.172 56.098 56.100 -0.289 0.000 1.588 141 R CB -0.502 29.625 30.300 -0.288 0.000 1.401 141 R HN 0.589 nan 8.270 nan 0.000 0.834 142 H N -1.068 118.080 119.070 0.129 0.000 2.947 142 H HA 0.130 4.690 4.556 0.006 0.000 0.354 142 H C -1.724 173.761 175.328 0.262 0.000 1.085 142 H CA -1.658 54.503 56.048 0.188 0.000 1.253 142 H CB 1.961 31.863 29.762 0.233 0.000 1.757 142 H HN -0.024 nan 8.280 nan 0.000 0.523 143 P HA -0.208 nan 4.420 nan 0.000 0.219 143 P C 1.304 178.834 177.300 0.384 0.000 1.146 143 P CA 1.508 64.784 63.100 0.293 0.000 0.808 143 P CB 0.301 32.123 31.700 0.204 0.000 0.779 144 S N -1.391 114.562 115.700 0.422 0.000 2.442 144 S HA -0.175 4.298 4.470 0.006 0.000 0.236 144 S C 1.896 176.824 174.600 0.547 0.000 1.007 144 S CA 0.439 58.914 58.200 0.460 0.000 0.965 144 S CB -1.631 61.852 63.200 0.471 0.000 0.773 144 S HN 0.016 nan 8.310 nan 0.000 0.504 145 F N 1.694 121.898 119.950 0.423 0.000 2.075 145 F HA 0.031 4.561 4.527 0.006 0.000 0.297 145 F C 1.962 178.066 175.800 0.506 0.000 1.113 145 F CA 1.502 59.643 58.000 0.235 0.000 1.218 145 F CB -0.559 38.577 39.000 0.226 0.000 0.984 145 F HN 0.284 nan 8.300 nan 0.000 0.472 146 F N 0.530 120.881 119.950 0.668 0.000 2.293 146 F HA -0.055 4.476 4.527 0.006 0.000 0.300 146 F C 1.530 177.620 175.800 0.482 0.000 1.086 146 F CA 1.266 59.658 58.000 0.653 0.000 1.375 146 F CB -0.441 38.697 39.000 0.229 0.000 1.045 146 F HN -0.078 nan 8.300 nan 0.000 0.516 147 L N -0.411 120.959 121.223 0.244 0.000 2.599 147 L HA -0.048 4.296 4.340 0.006 0.000 0.230 147 L C 0.247 177.115 176.870 -0.004 0.000 1.141 147 L CA -0.265 54.597 54.840 0.038 0.000 0.877 147 L CB -1.074 41.073 42.059 0.146 0.000 1.009 147 L HN 0.104 nan 8.230 nan 0.000 0.447 148 Y N 1.412 121.658 120.300 -0.091 0.000 2.712 148 Y HA -0.132 4.422 4.550 0.006 0.000 0.333 148 Y C 1.423 177.116 175.900 -0.345 0.000 1.225 148 Y CA 0.558 58.545 58.100 -0.189 0.000 1.499 148 Y CB 0.410 38.657 38.460 -0.355 0.000 1.288 148 Y HN -0.005 nan 8.280 nan 0.000 0.575 149 R N 2.423 122.327 120.500 -0.993 0.000 2.215 149 R HA 0.258 4.602 4.340 0.006 0.000 0.190 149 R C -0.591 175.065 176.300 -1.073 0.000 0.968 149 R CA 0.795 56.379 56.100 -0.861 0.000 1.122 149 R CB 0.195 30.226 30.300 -0.449 0.000 1.151 149 R HN 0.765 nan 8.270 nan 0.000 0.582 150 S N -1.590 113.455 115.700 -1.092 0.000 2.611 150 S HA 0.652 5.126 4.470 0.006 0.000 0.268 150 S C -0.173 174.255 174.600 -0.287 0.000 1.156 150 S CA -0.364 57.459 58.200 -0.627 0.000 0.817 150 S CB 1.399 64.404 63.200 -0.325 0.000 1.122 150 S HN 0.682 nan 8.310 nan 0.000 0.466 151 G N -0.420 108.346 108.800 -0.058 0.000 2.615 151 G HA2 0.030 3.994 3.960 0.006 0.000 0.218 151 G HA3 0.030 3.994 3.960 0.006 0.000 0.218 151 G C -0.918 174.086 174.900 0.174 0.000 1.339 151 G CA -0.423 44.700 45.100 0.039 0.000 0.884 151 G HN 1.759 nan 8.290 nan 0.000 0.559 152 V N 1.026 121.031 119.914 0.152 0.000 2.364 152 V HA 0.447 4.571 4.120 0.006 0.000 0.272 152 V C 0.215 176.484 176.094 0.292 0.000 1.036 152 V CA -0.350 62.062 62.300 0.188 0.000 0.880 152 V CB 1.035 32.954 31.823 0.160 0.000 0.991 152 V HN 0.825 nan 8.190 nan 0.000 0.460 153 Y N 6.381 126.781 120.300 0.166 0.000 2.465 153 Y HA 0.379 4.932 4.550 0.006 0.000 0.331 153 Y C -0.767 175.285 175.900 0.253 0.000 1.102 153 Y CA -0.332 57.872 58.100 0.174 0.000 1.358 153 Y CB 0.326 38.738 38.460 -0.080 0.000 1.213 153 Y HN 0.631 nan 8.280 nan 0.000 0.525 154 Y N 5.696 125.762 120.300 -0.391 0.000 2.361 154 Y HA 0.387 4.941 4.550 0.006 0.000 0.328 154 Y C -1.626 174.030 175.900 -0.408 0.000 1.044 154 Y CA -1.011 56.856 58.100 -0.388 0.000 1.085 154 Y CB 1.133 39.413 38.460 -0.301 0.000 1.194 154 Y HN 0.655 nan 8.280 nan 0.000 0.438 155 E N 8.869 128.652 120.200 -0.695 0.000 2.182 155 E HA 0.445 4.798 4.350 0.006 0.000 0.258 155 E C -2.382 173.941 176.600 -0.463 0.000 0.879 155 E CA -2.858 53.242 56.400 -0.502 0.000 0.754 155 E CB 1.602 31.053 29.700 -0.415 0.000 1.162 155 E HN 0.375 nan 8.360 nan 0.000 0.419 156 P HA -0.086 nan 4.420 nan 0.000 0.225 156 P C 0.409 177.636 177.300 -0.122 0.000 1.148 156 P CA 0.703 63.724 63.100 -0.133 0.000 0.779 156 P CB 0.463 32.203 31.700 0.065 0.000 0.780 157 S N -1.333 114.250 115.700 -0.194 0.000 2.593 157 S HA 0.035 4.509 4.470 0.006 0.000 0.217 157 S C 1.160 175.520 174.600 -0.400 0.000 0.966 157 S CA -0.210 57.870 58.200 -0.201 0.000 0.914 157 S CB -0.736 62.392 63.200 -0.120 0.000 0.776 157 S HN 0.237 nan 8.310 nan 0.000 0.523 158 c N 3.045 121.343 118.600 -0.504 0.000 2.700 158 c HA 0.487 5.060 4.570 0.006 0.000 0.397 158 c C 1.287 175.280 174.090 -0.161 0.000 1.301 158 c CA -0.101 55.965 56.329 -0.439 0.000 2.219 158 c CB 0.107 42.273 42.510 -0.574 0.000 2.699 158 c HN 0.639 nan 8.230 nan 0.000 0.669 159 T N 0.862 115.397 114.554 -0.031 0.000 2.804 159 T HA 0.380 4.734 4.350 0.006 0.000 0.290 159 T C -0.156 174.558 174.700 0.022 0.000 1.099 159 T CA -0.553 61.561 62.100 0.022 0.000 1.011 159 T CB 1.322 70.238 68.868 0.080 0.000 1.291 159 T HN 0.442 nan 8.240 nan 0.000 0.523 160 Q N 0.390 120.220 119.800 0.050 0.000 2.403 160 Q HA 0.315 4.659 4.340 0.006 0.000 0.203 160 Q C -0.162 175.898 176.000 0.101 0.000 0.932 160 Q CA 0.162 55.996 55.803 0.051 0.000 0.945 160 Q CB -0.115 28.666 28.738 0.072 0.000 1.045 160 Q HN 0.446 nan 8.270 nan 0.000 0.511 161 N N 0.999 119.768 118.700 0.116 0.000 2.439 161 N HA 0.097 4.840 4.740 0.006 0.000 0.243 161 N C -0.504 175.081 175.510 0.125 0.000 1.088 161 N CA -0.078 53.059 53.050 0.145 0.000 0.940 161 N CB 0.972 39.528 38.487 0.115 0.000 1.180 161 N HN 0.041 nan 8.380 nan 0.000 0.505 162 V N 0.770 120.783 119.914 0.165 0.000 2.834 162 V HA 0.501 4.624 4.120 0.006 0.000 0.301 162 V C 0.628 176.778 176.094 0.094 0.000 1.066 162 V CA -0.517 61.858 62.300 0.126 0.000 1.052 162 V CB 1.406 33.331 31.823 0.171 0.000 1.021 162 V HN 0.731 nan 8.190 nan 0.000 0.480 163 N N -0.608 118.123 118.700 0.052 0.000 1.938 163 N HA 0.165 4.909 4.740 0.006 0.000 0.225 163 N C -0.343 175.204 175.510 0.061 0.000 1.400 163 N CA -0.161 52.908 53.050 0.032 0.000 0.772 163 N CB -0.139 38.350 38.487 0.003 0.000 1.124 163 N HN 0.919 nan 8.380 nan 0.000 0.513 164 H N 0.222 119.238 119.070 -0.091 0.000 2.744 164 H HA 0.711 5.271 4.556 0.006 0.000 0.339 164 H C -0.512 174.751 175.328 -0.107 0.000 1.004 164 H CA -0.770 55.203 56.048 -0.125 0.000 1.257 164 H CB 1.385 30.991 29.762 -0.260 0.000 1.552 164 H HN 0.234 nan 8.280 nan 0.000 0.522 165 G N 3.894 112.456 108.800 -0.396 0.000 2.339 165 G HA2 0.529 4.492 3.960 0.006 0.000 0.287 165 G HA3 0.529 4.492 3.960 0.006 0.000 0.287 165 G C -0.523 174.059 174.900 -0.529 0.000 1.163 165 G CA 0.153 45.056 45.100 -0.328 0.000 0.872 165 G HN 0.714 nan 8.290 nan 0.000 0.464 166 V N 0.461 120.166 119.914 -0.349 0.000 3.084 166 V HA 0.857 4.981 4.120 0.006 0.000 0.311 166 V C -1.170 174.850 176.094 -0.124 0.000 1.311 166 V CA -1.345 60.780 62.300 -0.291 0.000 1.062 166 V CB 1.682 33.336 31.823 -0.281 0.000 1.113 166 V HN 0.700 nan 8.190 nan 0.000 0.468 167 L N 0.665 121.845 121.223 -0.071 0.000 2.406 167 L HA 0.761 5.105 4.340 0.006 0.000 0.272 167 L C -0.748 176.163 176.870 0.068 0.000 0.980 167 L CA -0.345 54.499 54.840 0.007 0.000 0.831 167 L CB 1.799 43.872 42.059 0.023 0.000 1.253 167 L HN 0.633 nan 8.230 nan 0.000 0.406 168 V N 6.007 125.966 119.914 0.076 0.000 2.408 168 V HA 0.186 4.310 4.120 0.006 0.000 0.267 168 V C 0.853 177.088 176.094 0.234 0.000 1.047 168 V CA 0.154 62.548 62.300 0.157 0.000 0.937 168 V CB 1.234 33.095 31.823 0.063 0.000 0.999 168 V HN 0.677 nan 8.190 nan 0.000 0.472 169 V N 2.069 122.177 119.914 0.324 0.000 3.427 169 V HA 0.833 4.957 4.120 0.006 0.000 0.305 169 V C 0.621 176.992 176.094 0.461 0.000 1.412 169 V CA 0.618 63.150 62.300 0.387 0.000 1.086 169 V CB -0.185 31.861 31.823 0.371 0.000 0.964 169 V HN 0.988 nan 8.190 nan 0.000 0.439 170 G N -0.025 109.028 108.800 0.422 0.000 2.317 170 G HA2 0.537 4.501 3.960 0.006 0.000 0.293 170 G HA3 0.537 4.501 3.960 0.006 0.000 0.293 170 G C -1.607 173.522 174.900 0.383 0.000 1.287 170 G CA -0.034 45.220 45.100 0.256 0.000 0.850 170 G HN 1.166 nan 8.290 nan 0.000 0.515 171 Y N -2.493 117.891 120.300 0.140 0.000 2.702 171 Y HA 0.861 5.415 4.550 0.007 0.000 0.336 171 Y C 0.204 175.859 175.900 -0.409 0.000 1.203 171 Y CA -0.485 57.547 58.100 -0.114 0.000 1.072 171 Y CB 1.012 39.327 38.460 -0.242 0.000 1.327 171 Y HN 2.053 nan 8.280 nan 0.000 0.456 172 G N 0.238 108.624 108.800 -0.690 0.000 2.393 172 G HA2 0.456 4.419 3.960 0.006 0.000 0.264 172 G HA3 0.456 4.419 3.960 0.006 0.000 0.264 172 G C -2.399 171.931 174.900 -0.950 0.000 1.221 172 G CA -0.300 44.388 45.100 -0.688 0.000 0.912 172 G HN 1.332 nan 8.290 nan 0.000 0.483 173 D N -1.051 119.038 120.400 -0.518 0.000 2.859 173 D HA 0.453 5.096 4.640 0.006 0.000 0.223 173 D C -1.710 174.682 176.300 0.154 0.000 1.218 173 D CA -0.600 53.297 54.000 -0.171 0.000 0.850 173 D CB 2.509 43.238 40.800 -0.118 0.000 1.656 173 D HN 0.618 nan 8.370 nan 0.000 0.484 174 L N 2.693 124.083 121.223 0.278 0.000 2.283 174 L HA 0.356 4.700 4.340 0.006 0.000 0.281 174 L C -0.145 176.778 176.870 0.088 0.000 1.033 174 L CA -0.274 54.684 54.840 0.197 0.000 0.848 174 L CB -0.192 41.971 42.059 0.172 0.000 1.226 174 L HN 0.476 nan 8.230 nan 0.000 0.429 175 N N 4.585 123.315 118.700 0.049 0.000 2.714 175 N HA -0.230 4.514 4.740 0.006 0.000 0.252 175 N C 1.033 176.546 175.510 0.006 0.000 1.014 175 N CA 1.249 54.309 53.050 0.017 0.000 0.735 175 N CB -1.066 37.427 38.487 0.011 0.000 0.924 175 N HN 1.161 nan 8.380 nan 0.000 0.540 176 G N -1.566 107.234 108.800 -0.000 0.000 2.234 176 G HA2 -0.309 3.655 3.960 0.006 0.000 0.235 176 G HA3 -0.309 3.655 3.960 0.006 0.000 0.235 176 G C -0.071 174.816 174.900 -0.022 0.000 0.997 176 G CA 0.337 45.425 45.100 -0.020 0.000 0.623 176 G HN 0.309 nan 8.290 nan 0.000 0.514 177 K N 2.212 122.619 120.400 0.011 0.000 2.263 177 K HA 0.361 4.684 4.320 0.006 0.000 0.282 177 K C 0.463 177.094 176.600 0.052 0.000 1.089 177 K CA -0.220 56.080 56.287 0.021 0.000 0.907 177 K CB 0.905 33.433 32.500 0.047 0.000 1.148 177 K HN 0.614 nan 8.250 nan 0.000 0.470 178 E N 2.433 122.609 120.200 -0.039 0.000 2.398 178 E HA 0.076 4.429 4.350 0.006 0.000 0.263 178 E C -0.338 176.224 176.600 -0.064 0.000 1.046 178 E CA 0.145 56.458 56.400 -0.145 0.000 0.908 178 E CB 0.385 29.952 29.700 -0.222 0.000 0.963 178 E HN 0.416 nan 8.360 nan 0.000 0.431 179 Y N -1.098 119.110 120.300 -0.153 0.000 2.655 179 Y HA 0.557 5.110 4.550 0.006 0.000 0.336 179 Y C -1.751 174.048 175.900 -0.169 0.000 1.154 179 Y CA -1.748 56.292 58.100 -0.100 0.000 1.055 179 Y CB 0.748 39.237 38.460 0.049 0.000 1.295 179 Y HN 0.446 nan 8.280 nan 0.000 0.465 180 W N 2.474 124.046 121.300 0.454 0.000 2.478 180 W HA 0.610 5.273 4.660 0.005 0.000 0.318 180 W C -1.095 175.702 176.519 0.464 0.000 1.062 180 W CA -0.894 56.680 57.345 0.381 0.000 1.210 180 W CB 2.003 31.620 29.460 0.261 0.000 1.325 180 W HN 0.521 nan 8.180 nan 0.000 0.496 181 L N 5.216 126.853 121.223 0.689 0.000 2.261 181 L HA 0.518 4.862 4.340 0.006 0.000 0.289 181 L C -0.717 176.408 176.870 0.425 0.000 1.059 181 L CA -0.390 54.740 54.840 0.483 0.000 0.816 181 L CB 0.302 42.599 42.059 0.397 0.000 1.191 181 L HN 0.179 nan 8.230 nan 0.000 0.431 182 V N 5.641 125.768 119.914 0.355 0.000 2.417 182 V HA 0.383 4.507 4.120 0.006 0.000 0.291 182 V C 0.095 176.311 176.094 0.205 0.000 1.024 182 V CA -0.894 61.560 62.300 0.257 0.000 0.861 182 V CB 1.451 33.377 31.823 0.173 0.000 0.985 182 V HN 0.688 nan 8.190 nan 0.000 0.436 183 K N 4.185 124.634 120.400 0.083 0.000 2.276 183 K HA 0.295 4.618 4.320 0.006 0.000 0.285 183 K C -0.253 176.182 176.600 -0.276 0.000 1.062 183 K CA -0.335 55.768 56.287 -0.307 0.000 0.918 183 K CB 0.618 33.006 32.500 -0.186 0.000 1.055 183 K HN 0.708 nan 8.250 nan 0.000 0.477 184 N N 0.716 119.209 118.700 -0.345 0.000 2.530 184 N HA 0.214 4.957 4.740 0.006 0.000 0.283 184 N C -0.711 174.579 175.510 -0.368 0.000 1.238 184 N CA -0.483 52.339 53.050 -0.380 0.000 0.971 184 N CB 1.488 39.671 38.487 -0.506 0.000 1.195 184 N HN 0.545 nan 8.380 nan 0.000 0.583 185 S N -0.402 115.046 115.700 -0.420 0.000 2.668 185 S HA 0.284 4.758 4.470 0.006 0.000 0.244 185 S C -0.506 174.045 174.600 -0.083 0.000 1.140 185 S CA -0.674 57.297 58.200 -0.380 0.000 1.134 185 S CB -0.513 62.379 63.200 -0.513 0.000 0.954 185 S HN 0.522 nan 8.310 nan 0.000 0.490 186 W N 2.177 123.391 121.300 -0.143 0.000 2.926 186 W HA 0.611 5.275 4.660 0.006 0.000 0.419 186 W C 1.085 177.786 176.519 0.303 0.000 0.993 186 W CA -0.486 56.857 57.345 -0.004 0.000 2.025 186 W CB -0.380 29.047 29.460 -0.055 0.000 1.152 186 W HN 0.756 nan 8.180 nan 0.000 0.659 187 G N 0.231 109.287 108.800 0.428 0.000 2.746 187 G HA2 -0.350 3.613 3.960 0.006 0.000 0.685 187 G HA3 -0.350 3.613 3.960 0.006 0.000 0.685 187 G C 0.326 175.411 174.900 0.307 0.000 1.350 187 G CA 0.034 45.370 45.100 0.393 0.000 0.837 187 G HN 0.332 nan 8.290 nan 0.000 0.564 188 H N 0.658 119.815 119.070 0.144 0.000 2.491 188 H HA 0.007 4.566 4.556 0.006 0.000 0.290 188 H C 2.394 177.797 175.328 0.126 0.000 1.050 188 H CA 2.190 58.310 56.048 0.121 0.000 1.309 188 H CB 0.179 29.984 29.762 0.072 0.000 1.392 188 H HN 0.362 nan 8.280 nan 0.000 0.554 189 N N -0.278 118.544 118.700 0.203 0.000 2.494 189 N HA -0.068 4.676 4.740 0.006 0.000 0.182 189 N C -0.245 175.325 175.510 0.101 0.000 1.076 189 N CA 0.139 53.264 53.050 0.125 0.000 0.908 189 N CB -0.182 38.382 38.487 0.129 0.000 0.967 189 N HN 0.264 nan 8.380 nan 0.000 0.449 190 F N 1.455 121.457 119.950 0.086 0.000 2.412 190 F HA 0.446 4.977 4.527 0.006 0.000 0.348 190 F C 1.447 177.263 175.800 0.027 0.000 1.102 190 F CA -0.012 58.035 58.000 0.078 0.000 1.196 190 F CB 0.237 39.411 39.000 0.290 0.000 1.144 190 F HN 0.255 nan 8.300 nan 0.000 0.541 191 G N 5.301 113.402 108.800 -1.165 0.000 2.634 191 G HA2 -0.336 3.627 3.960 0.006 0.000 0.309 191 G HA3 -0.336 3.627 3.960 0.006 0.000 0.309 191 G C -0.217 174.447 174.900 -0.394 0.000 1.265 191 G CA 0.469 45.058 45.100 -0.851 0.000 0.998 191 G HN 0.820 nan 8.290 nan 0.000 0.551 192 E N 2.236 122.338 120.200 -0.164 0.000 1.932 192 E HA 0.405 4.758 4.350 0.006 0.000 0.259 192 E C 0.108 176.689 176.600 -0.031 0.000 1.099 192 E CA 0.304 56.650 56.400 -0.092 0.000 0.970 192 E CB -0.162 29.526 29.700 -0.019 0.000 1.143 192 E HN 0.535 nan 8.360 nan 0.000 0.441 193 E N 0.910 121.005 120.200 -0.174 0.000 2.440 193 E HA -0.303 4.051 4.350 0.006 0.000 0.246 193 E C 0.757 177.260 176.600 -0.162 0.000 1.165 193 E CA 0.297 56.454 56.400 -0.404 0.000 0.726 193 E CB -1.357 28.163 29.700 -0.300 0.000 1.271 193 E HN 0.964 nan 8.360 nan 0.000 0.397 194 G N -1.664 107.126 108.800 -0.016 0.000 2.195 194 G HA2 -0.308 3.655 3.960 0.006 0.000 0.224 194 G HA3 -0.308 3.655 3.960 0.006 0.000 0.224 194 G C -0.190 174.705 174.900 -0.007 0.000 0.990 194 G CA 0.183 45.327 45.100 0.073 0.000 0.639 194 G HN 0.250 nan 8.290 nan 0.000 0.514 195 Y N -0.333 120.030 120.300 0.105 0.000 2.567 195 Y HA 0.820 5.373 4.550 0.006 0.000 0.333 195 Y C 0.400 176.345 175.900 0.076 0.000 1.106 195 Y CA -1.078 57.087 58.100 0.110 0.000 1.157 195 Y CB 1.762 40.254 38.460 0.053 0.000 1.277 195 Y HN 0.251 nan 8.280 nan 0.000 0.490 196 I N 1.502 122.166 120.570 0.156 0.000 2.619 196 I HA 0.488 4.662 4.170 0.006 0.000 0.292 196 I C -1.291 174.754 176.117 -0.119 0.000 1.100 196 I CA -0.893 60.266 61.300 -0.235 0.000 1.043 196 I CB 1.409 39.039 38.000 -0.616 0.000 1.239 196 I HN 0.606 nan 8.210 nan 0.000 0.420 197 R N 7.884 128.290 120.500 -0.156 0.000 2.207 197 R HA 0.560 4.903 4.340 0.006 0.000 0.334 197 R C -0.981 175.360 176.300 0.068 0.000 1.013 197 R CA -0.459 55.603 56.100 -0.062 0.000 0.858 197 R CB 1.402 31.458 30.300 -0.407 0.000 1.094 197 R HN 0.589 nan 8.270 nan 0.000 0.457 198 M N 1.932 121.697 119.600 0.275 0.000 2.404 198 M HA 0.354 4.838 4.480 0.006 0.000 0.338 198 M C 0.220 176.798 176.300 0.463 0.000 1.150 198 M CA -0.812 54.734 55.300 0.410 0.000 1.016 198 M CB 2.041 34.915 32.600 0.457 0.000 1.672 198 M HN 0.595 nan 8.290 nan 0.000 0.448 199 A N 3.085 126.156 122.820 0.418 0.000 2.584 199 A HA 0.124 4.448 4.320 0.006 0.000 0.239 199 A C -0.010 177.753 177.584 0.298 0.000 1.043 199 A CA 0.492 52.701 52.037 0.287 0.000 0.756 199 A CB -0.026 19.082 19.000 0.180 0.000 0.963 199 A HN 0.906 nan 8.150 nan 0.000 0.511 200 R N 2.531 123.068 120.500 0.062 0.000 2.589 200 R HA 0.380 4.723 4.340 0.006 0.000 0.293 200 R C -0.221 176.041 176.300 -0.063 0.000 0.963 200 R CA -0.517 55.493 56.100 -0.150 0.000 0.905 200 R CB 0.498 30.298 30.300 -0.833 0.000 1.144 200 R HN 0.838 nan 8.270 nan 0.000 0.459 201 N N 2.257 120.976 118.700 0.032 0.000 2.747 201 N HA -0.145 4.598 4.740 0.006 0.000 0.249 201 N C -1.242 174.297 175.510 0.049 0.000 1.107 201 N CA 0.892 53.956 53.050 0.024 0.000 0.707 201 N CB -0.437 38.011 38.487 -0.066 0.000 1.054 201 N HN 0.621 nan 8.380 nan 0.000 0.555 202 K N 0.178 120.648 120.400 0.117 0.000 3.205 202 K HA 0.359 4.683 4.320 0.006 0.000 0.202 202 K C 0.905 177.616 176.600 0.184 0.000 1.160 202 K CA 0.241 56.604 56.287 0.127 0.000 0.995 202 K CB 0.071 32.653 32.500 0.138 0.000 1.041 202 K HN 0.382 nan 8.250 nan 0.000 0.507 203 G N 2.666 111.549 108.800 0.139 0.000 2.295 203 G HA2 -0.334 3.629 3.960 0.006 0.000 0.287 203 G HA3 -0.334 3.629 3.960 0.006 0.000 0.287 203 G C 0.201 175.184 174.900 0.139 0.000 1.055 203 G CA 0.487 45.665 45.100 0.129 0.000 0.922 203 G HN 0.596 nan 8.290 nan 0.000 0.503 204 N N -1.326 117.463 118.700 0.149 0.000 2.727 204 N HA -0.221 4.522 4.740 0.006 0.000 0.251 204 N C 0.121 175.716 175.510 0.143 0.000 1.040 204 N CA 1.553 54.669 53.050 0.109 0.000 0.712 204 N CB -1.565 36.915 38.487 -0.012 0.000 0.912 204 N HN 1.148 nan 8.380 nan 0.000 0.545 205 H N 0.594 119.742 119.070 0.130 0.000 3.034 205 H HA 0.163 4.722 4.556 0.006 0.000 0.324 205 H C 1.177 176.569 175.328 0.107 0.000 1.015 205 H CA 1.400 57.512 56.048 0.108 0.000 1.429 205 H CB 0.087 29.945 29.762 0.159 0.000 1.429 205 H HN 0.460 nan 8.280 nan 0.000 0.585 206 c N 3.169 121.536 118.600 -0.388 0.000 4.326 206 c HA -0.176 4.398 4.570 0.006 0.000 0.284 206 c C 1.698 175.760 174.090 -0.047 0.000 1.419 206 c CA 1.176 57.386 56.329 -0.199 0.000 1.920 206 c CB -2.363 40.100 42.510 -0.078 0.000 1.306 206 c HN 1.441 nan 8.230 nan 0.000 0.786 207 G N -0.359 108.414 108.800 -0.046 0.000 2.225 207 G HA2 -0.355 3.609 3.960 0.006 0.000 0.267 207 G HA3 -0.355 3.609 3.960 0.006 0.000 0.267 207 G C 0.573 175.410 174.900 -0.106 0.000 1.024 207 G CA 0.578 45.632 45.100 -0.077 0.000 0.784 207 G HN 1.029 nan 8.290 nan 0.000 0.507 208 I N -0.235 120.293 120.570 -0.069 0.000 2.335 208 I HA 0.044 4.217 4.170 0.006 0.000 0.251 208 I C 2.422 178.391 176.117 -0.248 0.000 1.129 208 I CA 2.279 63.498 61.300 -0.135 0.000 1.402 208 I CB 0.042 37.960 38.000 -0.138 0.000 1.069 208 I HN 0.419 nan 8.210 nan 0.000 0.424 209 A N -1.184 121.483 122.820 -0.255 0.000 2.423 209 A HA 0.184 4.508 4.320 0.006 0.000 0.246 209 A C 2.017 179.334 177.584 -0.446 0.000 1.278 209 A CA 0.352 52.208 52.037 -0.300 0.000 0.903 209 A CB -0.285 18.591 19.000 -0.208 0.000 0.997 209 A HN 0.376 nan 8.150 nan 0.000 0.510 210 S N -0.249 115.117 115.700 -0.557 0.000 2.345 210 S HA 0.036 4.509 4.470 0.006 0.000 0.220 210 S C 0.013 173.983 174.600 -1.051 0.000 1.031 210 S CA 1.116 58.669 58.200 -1.080 0.000 0.996 210 S CB -0.245 62.432 63.200 -0.870 0.000 0.882 210 S HN 0.549 nan 8.310 nan 0.000 0.445 211 F N 1.543 121.452 119.950 -0.069 0.000 2.584 211 F HA 0.432 4.963 4.527 0.006 0.000 0.328 211 F C -2.987 172.826 175.800 0.021 0.000 1.407 211 F CA -2.604 55.410 58.000 0.022 0.000 1.145 211 F CB 0.716 39.755 39.000 0.066 0.000 1.440 211 F HN -0.059 nan 8.300 nan 0.000 0.580 212 P HA 0.465 nan 4.420 nan 0.000 0.284 212 P C -0.518 176.897 177.300 0.193 0.000 1.253 212 P CA -0.362 62.802 63.100 0.106 0.000 0.800 212 P CB 1.773 33.486 31.700 0.021 0.000 0.961 213 S N 1.421 117.266 115.700 0.243 0.000 2.550 213 S HA 0.811 5.285 4.470 0.006 0.000 0.270 213 S C -1.550 173.251 174.600 0.334 0.000 1.145 213 S CA -0.800 57.574 58.200 0.289 0.000 0.852 213 S CB 1.161 64.585 63.200 0.372 0.000 1.119 213 S HN 0.509 nan 8.310 nan 0.000 0.465 214 Y N -1.062 119.290 120.300 0.086 0.000 2.513 214 Y HA 0.888 5.441 4.550 0.006 0.000 0.340 214 Y C -3.415 172.280 175.900 -0.343 0.000 1.055 214 Y CA -2.403 55.626 58.100 -0.119 0.000 1.020 214 Y CB 1.502 39.915 38.460 -0.079 0.000 1.301 214 Y HN 0.587 nan 8.280 nan 0.000 0.453 215 P HA 0.448 nan 4.420 nan 0.000 0.283 215 P C -1.335 175.850 177.300 -0.192 0.000 1.278 215 P CA -0.350 62.386 63.100 -0.607 0.000 0.834 215 P CB 2.525 33.651 31.700 -0.956 0.000 1.150 216 E N -0.125 119.986 120.200 -0.147 0.000 2.331 216 E HA 0.447 4.801 4.350 0.006 0.000 0.275 216 E C -0.343 176.228 176.600 -0.047 0.000 0.895 216 E CA -0.750 55.620 56.400 -0.049 0.000 0.753 216 E CB 2.035 31.728 29.700 -0.012 0.000 1.216 216 E HN 0.349 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.555 120.570 -0.026 0.000 2.984 217 I HA 0.000 4.174 4.170 0.006 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 217 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494