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 1xs4_1_C DATA FIRST_RESID 2 DATA SEQUENCE RLCDRDIEAW LDEGRLSINP RPPVERINGA TVDVRLGNKF RTFRGHTAAF DATA SEQUENCE IDLSGPKDEV SAALDRVXSD EIVLDEGEAF YLHPGELALA VTLESVTLPA DATA SEQUENCE DLVGWLDGRS SLARLGLXVH VTAHRIDPGW SGCIVLAFYN SGKLPLALRP DATA SEQUENCE GXLIGALSFE PLSGPAVRPY NRREDAKYRN QQGAVASRID KD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.286 176.300 -0.024 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 L N 2.144 123.336 121.223 -0.050 0.000 2.455 3 L HA 0.186 4.531 4.340 0.009 0.000 0.272 3 L C 1.334 178.197 176.870 -0.013 0.000 1.174 3 L CA -0.442 54.352 54.840 -0.077 0.000 0.869 3 L CB 0.110 42.041 42.059 -0.213 0.000 1.130 3 L HN 0.735 nan 8.230 nan 0.000 0.474 4 C N 0.472 119.771 119.300 -0.001 0.000 2.563 4 C HA 0.213 4.678 4.460 0.009 0.000 0.358 4 C C 1.680 176.686 174.990 0.026 0.000 1.336 4 C CA -0.382 58.646 59.018 0.016 0.000 2.454 4 C CB 0.743 28.495 27.740 0.020 0.000 2.448 4 C HN 0.942 nan 8.230 nan 0.000 0.670 5 D N 1.295 121.715 120.400 0.033 0.000 2.106 5 D HA -0.292 4.353 4.640 0.009 0.000 0.191 5 D C 2.020 178.345 176.300 0.042 0.000 0.997 5 D CA 2.246 56.270 54.000 0.040 0.000 0.834 5 D CB -0.624 40.198 40.800 0.037 0.000 0.956 5 D HN 0.868 nan 8.370 nan 0.000 0.448 6 R N 0.934 121.459 120.500 0.042 0.000 2.083 6 R HA -0.175 4.170 4.340 0.009 0.000 0.237 6 R C 1.344 177.687 176.300 0.072 0.000 1.137 6 R CA 1.863 57.993 56.100 0.050 0.000 0.951 6 R CB -0.561 29.766 30.300 0.045 0.000 0.851 6 R HN 0.034 nan 8.270 nan 0.000 0.434 7 D N 0.754 121.200 120.400 0.076 0.000 2.178 7 D HA -0.058 4.587 4.640 0.009 0.000 0.202 7 D C 2.069 178.422 176.300 0.089 0.000 0.974 7 D CA 1.102 55.177 54.000 0.124 0.000 0.841 7 D CB -0.078 40.775 40.800 0.089 0.000 0.953 7 D HN 0.360 nan 8.370 nan 0.000 0.478 8 I N 1.309 121.882 120.570 0.005 0.000 2.163 8 I HA -0.257 3.918 4.170 0.009 0.000 0.243 8 I C 2.254 178.392 176.117 0.035 0.000 1.085 8 I CA 1.199 62.471 61.300 -0.047 0.000 1.347 8 I CB -0.217 37.788 38.000 0.008 0.000 1.044 8 I HN 0.006 nan 8.210 nan 0.000 0.408 9 E N 1.038 121.274 120.200 0.060 0.000 2.077 9 E HA -0.215 4.140 4.350 0.009 0.000 0.193 9 E C 2.351 179.006 176.600 0.092 0.000 0.989 9 E CA 1.299 57.736 56.400 0.062 0.000 0.800 9 E CB -0.246 29.484 29.700 0.050 0.000 0.746 9 E HN 0.522 nan 8.360 nan 0.000 0.452 10 A N 1.003 123.903 122.820 0.133 0.000 1.940 10 A HA -0.190 4.135 4.320 0.009 0.000 0.219 10 A C 1.705 179.373 177.584 0.139 0.000 1.176 10 A CA 1.327 53.441 52.037 0.129 0.000 0.631 10 A CB -0.911 18.186 19.000 0.161 0.000 0.814 10 A HN 0.321 nan 8.150 nan 0.000 0.446 11 W N -0.185 121.078 121.300 -0.061 0.000 2.418 11 W HA 0.040 4.706 4.660 0.010 0.000 0.292 11 W C 2.057 178.521 176.519 -0.093 0.000 1.213 11 W CA 0.931 58.226 57.345 -0.084 0.000 1.283 11 W CB -0.691 28.694 29.460 -0.126 0.000 1.119 11 W HN 0.228 nan 8.180 nan 0.000 0.542 12 L N -0.277 121.018 121.223 0.121 0.000 2.093 12 L HA -0.209 4.136 4.340 0.009 0.000 0.208 12 L C 2.038 178.919 176.870 0.019 0.000 1.085 12 L CA 1.246 56.109 54.840 0.038 0.000 0.755 12 L CB -0.685 41.383 42.059 0.016 0.000 0.904 12 L HN -0.116 nan 8.230 nan 0.000 0.435 13 D N -0.229 120.184 120.400 0.021 0.000 2.103 13 D HA -0.206 4.439 4.640 0.009 0.000 0.199 13 D C 2.023 178.309 176.300 -0.024 0.000 0.978 13 D CA 1.072 55.072 54.000 0.001 0.000 0.829 13 D CB 0.020 40.823 40.800 0.005 0.000 0.981 13 D HN 0.321 nan 8.370 nan 0.000 0.464 14 E N -0.244 119.926 120.200 -0.048 0.000 2.204 14 E HA -0.101 4.254 4.350 0.009 0.000 0.195 14 E C 1.208 177.761 176.600 -0.079 0.000 0.990 14 E CA 1.190 57.535 56.400 -0.092 0.000 0.821 14 E CB -0.021 29.569 29.700 -0.183 0.000 0.750 14 E HN 0.323 nan 8.360 nan 0.000 0.477 15 G N 0.060 108.830 108.800 -0.049 0.000 2.175 15 G HA2 -0.317 3.648 3.960 0.009 0.000 0.244 15 G HA3 -0.317 3.648 3.960 0.009 0.000 0.244 15 G C 0.998 175.879 174.900 -0.031 0.000 0.982 15 G CA 0.370 45.450 45.100 -0.034 0.000 0.641 15 G HN 0.141 nan 8.290 nan 0.000 0.527 16 R N -0.525 119.942 120.500 -0.054 0.000 2.113 16 R HA -0.001 4.344 4.340 0.009 0.000 0.231 16 R C 1.599 177.934 176.300 0.059 0.000 1.129 16 R CA 1.520 57.604 56.100 -0.026 0.000 0.915 16 R CB -0.759 29.463 30.300 -0.130 0.000 0.837 16 R HN 0.554 nan 8.270 nan 0.000 0.430 17 L N 0.519 121.817 121.223 0.125 0.000 2.439 17 L HA 0.117 4.462 4.340 0.009 0.000 0.269 17 L C -0.379 176.492 176.870 0.002 0.000 1.179 17 L CA 0.708 55.576 54.840 0.047 0.000 0.828 17 L CB 1.400 43.441 42.059 -0.030 0.000 1.106 17 L HN -0.014 nan 8.230 nan 0.000 0.467 18 S N 4.154 119.846 115.700 -0.013 0.000 2.546 18 S HA 0.742 5.217 4.470 0.009 0.000 0.272 18 S C -1.085 173.522 174.600 0.010 0.000 1.140 18 S CA -0.570 57.629 58.200 -0.003 0.000 0.920 18 S CB 0.750 63.953 63.200 0.004 0.000 1.083 18 S HN 0.497 nan 8.310 nan 0.000 0.476 19 I N 4.007 124.586 120.570 0.015 0.000 2.569 19 I HA 0.493 4.669 4.170 0.009 0.000 0.290 19 I C -0.945 175.190 176.117 0.030 0.000 1.088 19 I CA -0.776 60.547 61.300 0.039 0.000 1.047 19 I CB 2.230 40.263 38.000 0.055 0.000 1.237 19 I HN 0.465 nan 8.210 nan 0.000 0.421 20 N N 6.784 125.503 118.700 0.032 0.000 2.480 20 N HA 0.386 5.131 4.740 0.009 0.000 0.289 20 N C -2.831 172.692 175.510 0.022 0.000 1.073 20 N CA -1.205 51.857 53.050 0.021 0.000 0.885 20 N CB 2.694 41.188 38.487 0.011 0.000 1.421 20 N HN 0.266 nan 8.380 nan 0.000 0.503 21 P HA 0.137 nan 4.420 nan 0.000 0.275 21 P C -0.217 177.097 177.300 0.024 0.000 1.228 21 P CA -0.356 62.755 63.100 0.019 0.000 0.786 21 P CB 1.440 33.150 31.700 0.017 0.000 0.927 22 R N 3.384 123.897 120.500 0.022 0.000 2.370 22 R HA 0.229 4.574 4.340 0.009 0.000 0.309 22 R C -1.999 174.318 176.300 0.028 0.000 1.059 22 R CA -1.262 54.853 56.100 0.025 0.000 0.981 22 R CB -0.541 29.770 30.300 0.019 0.000 0.972 22 R HN 0.354 nan 8.270 nan 0.000 0.437 23 P HA 0.132 nan 4.420 nan 0.000 0.271 23 P C -2.403 174.916 177.300 0.031 0.000 1.218 23 P CA -1.002 62.119 63.100 0.035 0.000 0.780 23 P CB 0.283 32.010 31.700 0.044 0.000 0.901 24 P HA -0.002 nan 4.420 nan 0.000 0.275 24 P C 0.849 178.165 177.300 0.027 0.000 1.270 24 P CA -0.165 62.949 63.100 0.024 0.000 0.791 24 P CB 0.541 32.254 31.700 0.021 0.000 1.089 25 V N 0.359 120.288 119.914 0.024 0.000 2.594 25 V HA -0.192 3.933 4.120 0.009 0.000 0.253 25 V C 2.291 178.400 176.094 0.025 0.000 1.069 25 V CA 1.892 64.208 62.300 0.025 0.000 1.082 25 V CB -1.174 30.662 31.823 0.022 0.000 0.680 25 V HN 0.585 nan 8.190 nan 0.000 0.469 26 E N 0.147 120.361 120.200 0.023 0.000 2.338 26 E HA -0.145 4.210 4.350 0.009 0.000 0.197 26 E C 1.608 178.223 176.600 0.025 0.000 1.007 26 E CA 0.603 57.016 56.400 0.022 0.000 0.849 26 E CB -0.218 29.494 29.700 0.019 0.000 0.774 26 E HN 0.483 nan 8.360 nan 0.000 0.506 27 R N 0.407 120.925 120.500 0.029 0.000 2.468 27 R HA 0.370 4.715 4.340 0.009 0.000 0.280 27 R C 0.280 176.605 176.300 0.042 0.000 0.963 27 R CA -0.071 56.049 56.100 0.034 0.000 1.083 27 R CB 0.602 30.924 30.300 0.035 0.000 1.200 27 R HN 0.145 nan 8.270 nan 0.000 0.541 28 I N 2.309 122.904 120.570 0.042 0.000 2.448 28 I HA 0.205 4.380 4.170 0.009 0.000 0.281 28 I C -0.993 175.149 176.117 0.041 0.000 1.027 28 I CA -0.846 60.485 61.300 0.050 0.000 1.111 28 I CB 1.411 39.442 38.000 0.053 0.000 1.236 28 I HN 0.065 nan 8.210 nan 0.000 0.452 29 N N 3.740 122.464 118.700 0.040 0.000 2.598 29 N HA 0.721 5.466 4.740 0.009 0.000 0.263 29 N C 0.139 175.666 175.510 0.028 0.000 1.254 29 N CA -0.207 52.861 53.050 0.031 0.000 0.863 29 N CB 1.538 40.040 38.487 0.024 0.000 1.586 29 N HN 0.619 nan 8.380 nan 0.000 0.491 30 G N 0.752 109.565 108.800 0.022 0.000 2.846 30 G HA2 -0.144 3.821 3.960 0.009 0.000 0.317 30 G HA3 -0.144 3.821 3.960 0.009 0.000 0.317 30 G C 0.439 175.350 174.900 0.019 0.000 1.210 30 G CA 1.411 46.520 45.100 0.017 0.000 0.972 30 G HN 1.795 nan 8.290 nan 0.000 0.567 31 A N 0.100 122.930 122.820 0.017 0.000 2.568 31 A HA 0.716 5.041 4.320 0.009 0.000 0.287 31 A C 0.452 178.052 177.584 0.026 0.000 0.967 31 A CA 1.514 53.563 52.037 0.020 0.000 1.004 31 A CB 0.142 19.142 19.000 0.001 0.000 1.233 31 A HN 2.124 nan 8.150 nan 0.000 0.513 32 T N -3.115 111.461 114.554 0.036 0.000 2.883 32 T HA 0.663 5.018 4.350 0.009 0.000 0.301 32 T C -1.042 173.702 174.700 0.074 0.000 1.158 32 T CA -0.691 61.428 62.100 0.032 0.000 1.007 32 T CB 1.782 70.647 68.868 -0.005 0.000 1.186 32 T HN 0.297 nan 8.240 nan 0.000 0.499 33 V N 1.919 121.888 119.914 0.093 0.000 2.448 33 V HA 0.401 4.526 4.120 0.009 0.000 0.295 33 V C -0.457 175.674 176.094 0.061 0.000 1.025 33 V CA -0.903 61.462 62.300 0.108 0.000 0.859 33 V CB 1.577 33.522 31.823 0.203 0.000 0.988 33 V HN 0.935 nan 8.190 nan 0.000 0.431 34 D N 3.062 123.492 120.400 0.051 0.000 2.382 34 D HA 0.378 5.023 4.640 0.009 0.000 0.245 34 D C 0.048 176.374 176.300 0.044 0.000 1.120 34 D CA 0.258 54.282 54.000 0.039 0.000 0.890 34 D CB 2.038 42.859 40.800 0.036 0.000 1.201 34 D HN 0.494 nan 8.370 nan 0.000 0.433 35 V N -0.396 119.540 119.914 0.037 0.000 2.960 35 V HA 0.685 4.810 4.120 0.009 0.000 0.315 35 V C -0.107 176.010 176.094 0.038 0.000 1.087 35 V CA -1.047 61.275 62.300 0.037 0.000 0.982 35 V CB 2.335 34.173 31.823 0.025 0.000 1.039 35 V HN 0.360 nan 8.190 nan 0.000 0.437 36 R N 1.178 121.699 120.500 0.035 0.000 2.828 36 R HA 0.679 5.025 4.340 0.009 0.000 0.264 36 R C -1.314 175.009 176.300 0.038 0.000 1.022 36 R CA -1.042 55.081 56.100 0.040 0.000 1.021 36 R CB 1.957 32.278 30.300 0.034 0.000 1.163 36 R HN 0.693 nan 8.270 nan 0.000 0.494 37 L N 1.312 122.569 121.223 0.056 0.000 2.331 37 L HA 0.321 4.666 4.340 0.009 0.000 0.278 37 L C 0.461 177.340 176.870 0.015 0.000 1.106 37 L CA 0.542 55.418 54.840 0.061 0.000 0.824 37 L CB 1.120 43.257 42.059 0.131 0.000 1.142 37 L HN 0.759 nan 8.230 nan 0.000 0.443 38 G N 3.011 111.772 108.800 -0.065 0.000 2.489 38 G HA2 0.108 4.074 3.960 0.009 0.000 0.271 38 G HA3 0.108 4.074 3.960 0.009 0.000 0.271 38 G C 0.347 175.189 174.900 -0.097 0.000 1.427 38 G CA 0.285 45.330 45.100 -0.092 0.000 1.057 38 G HN 0.843 nan 8.290 nan 0.000 0.532 39 N N -1.620 117.021 118.700 -0.098 0.000 2.194 39 N HA 0.103 4.848 4.740 0.009 0.000 0.231 39 N C -0.197 175.344 175.510 0.052 0.000 1.247 39 N CA -0.149 52.938 53.050 0.062 0.000 0.884 39 N CB 0.746 39.289 38.487 0.093 0.000 1.146 39 N HN 0.328 nan 8.380 nan 0.000 0.516 40 K N 0.279 120.518 120.400 -0.270 0.000 2.207 40 K HA 0.535 4.860 4.320 0.009 0.000 0.255 40 K C -1.375 174.905 176.600 -0.532 0.000 0.941 40 K CA -0.454 55.726 56.287 -0.178 0.000 0.825 40 K CB 1.566 33.992 32.500 -0.124 0.000 1.119 40 K HN -0.103 nan 8.250 nan 0.000 0.430 41 F N 0.284 120.199 119.950 -0.057 0.000 2.662 41 F HA 0.537 5.070 4.527 0.009 0.000 0.312 41 F C -0.272 175.493 175.800 -0.057 0.000 1.113 41 F CA -0.935 56.987 58.000 -0.130 0.000 0.951 41 F CB 2.101 40.941 39.000 -0.266 0.000 1.344 41 F HN 0.155 nan 8.300 nan 0.000 0.462 42 R N 0.295 120.862 120.500 0.112 0.000 2.604 42 R HA 0.648 4.994 4.340 0.009 0.000 0.281 42 R C -1.081 175.219 176.300 -0.000 0.000 1.020 42 R CA -0.694 55.419 56.100 0.023 0.000 0.899 42 R CB 2.644 32.881 30.300 -0.104 0.000 1.205 42 R HN 0.876 nan 8.270 nan 0.000 0.450 43 T N -1.090 113.463 114.554 -0.001 0.000 2.905 43 T HA 0.658 5.013 4.350 0.009 0.000 0.283 43 T C -0.410 174.145 174.700 -0.242 0.000 1.031 43 T CA -0.612 61.506 62.100 0.030 0.000 1.002 43 T CB 0.967 69.975 68.868 0.234 0.000 1.200 43 T HN 0.204 nan 8.240 nan 0.000 0.560 44 F N -0.130 119.901 119.950 0.135 0.000 2.492 44 F HA 0.645 5.177 4.527 0.008 0.000 0.327 44 F C 0.855 176.697 175.800 0.070 0.000 1.079 44 F CA -1.147 56.907 58.000 0.089 0.000 0.967 44 F CB 1.929 40.983 39.000 0.090 0.000 1.169 44 F HN 0.347 nan 8.300 nan 0.000 0.472 45 R N 0.891 121.493 120.500 0.169 0.000 2.477 45 R HA 0.278 4.623 4.340 0.009 0.000 0.285 45 R C 1.074 177.339 176.300 -0.059 0.000 1.415 45 R CA -0.295 55.827 56.100 0.035 0.000 1.446 45 R CB 0.909 31.159 30.300 -0.083 0.000 1.110 45 R HN 0.976 nan 8.270 nan 0.000 0.590 46 G N 1.355 110.198 108.800 0.072 0.000 2.471 46 G HA2 -0.272 3.693 3.960 0.009 0.000 0.219 46 G HA3 -0.272 3.693 3.960 0.009 0.000 0.219 46 G C 1.211 176.130 174.900 0.032 0.000 1.125 46 G CA 0.411 45.549 45.100 0.063 0.000 0.775 46 G HN 0.719 nan 8.290 nan 0.000 0.548 47 H N 0.536 119.651 119.070 0.075 0.000 2.518 47 H HA -0.065 4.496 4.556 0.009 0.000 0.289 47 H C 1.831 177.192 175.328 0.055 0.000 1.051 47 H CA 1.559 57.642 56.048 0.059 0.000 1.280 47 H CB -0.561 29.230 29.762 0.049 0.000 1.380 47 H HN 0.383 nan 8.280 nan 0.000 0.566 48 T N -2.301 112.070 114.554 -0.306 0.000 3.107 48 T HA 0.596 4.951 4.350 0.009 0.000 0.249 48 T C 0.669 175.348 174.700 -0.036 0.000 1.096 48 T CA 0.041 62.061 62.100 -0.135 0.000 1.012 48 T CB 0.201 68.933 68.868 -0.227 0.000 0.977 48 T HN 0.581 nan 8.240 nan 0.000 0.527 49 A N -0.360 122.453 122.820 -0.011 0.000 2.606 49 A HA 0.891 5.216 4.320 0.009 0.000 0.293 49 A C 0.950 178.580 177.584 0.076 0.000 1.082 49 A CA -0.374 51.674 52.037 0.018 0.000 0.685 49 A CB 0.624 19.609 19.000 -0.025 0.000 1.284 49 A HN 0.262 nan 8.150 nan 0.000 0.408 50 A N 0.174 123.076 122.820 0.135 0.000 1.935 50 A HA 0.600 4.925 4.320 0.009 0.000 0.214 50 A C 0.474 178.281 177.584 0.371 0.000 1.178 50 A CA 1.684 53.870 52.037 0.248 0.000 0.640 50 A CB -0.393 18.809 19.000 0.338 0.000 0.825 50 A HN 1.920 nan 8.150 nan 0.000 0.447 51 F N -4.131 115.830 119.950 0.018 0.000 2.900 51 F HA 0.667 5.199 4.527 0.008 0.000 0.321 51 F C -1.570 174.242 175.800 0.020 0.000 1.160 51 F CA -1.529 56.480 58.000 0.015 0.000 0.890 51 F CB 0.800 39.806 39.000 0.011 0.000 1.334 51 F HN -0.171 nan 8.300 nan 0.000 0.459 52 I N 1.842 122.362 120.570 -0.084 0.000 2.389 52 I HA 0.234 4.409 4.170 0.009 0.000 0.288 52 I C -1.097 174.976 176.117 -0.072 0.000 0.999 52 I CA -0.510 60.670 61.300 -0.199 0.000 1.129 52 I CB 1.468 39.444 38.000 -0.041 0.000 1.288 52 I HN 0.504 nan 8.210 nan 0.000 0.444 53 D N 7.149 127.423 120.400 -0.211 0.000 2.402 53 D HA 0.168 4.813 4.640 0.009 0.000 0.235 53 D C 1.100 177.418 176.300 0.030 0.000 1.226 53 D CA 0.074 54.095 54.000 0.036 0.000 0.918 53 D CB 0.926 41.739 40.800 0.020 0.000 1.043 53 D HN 0.483 nan 8.370 nan 0.000 0.506 54 L N 1.973 123.235 121.223 0.065 0.000 2.127 54 L HA -0.142 4.204 4.340 0.009 0.000 0.211 54 L C 1.850 178.743 176.870 0.038 0.000 1.089 54 L CA 0.859 55.727 54.840 0.046 0.000 0.757 54 L CB -0.157 41.934 42.059 0.055 0.000 0.899 54 L HN 0.253 nan 8.230 nan 0.000 0.434 55 S N -0.837 114.889 115.700 0.045 0.000 2.601 55 S HA 0.304 4.780 4.470 0.009 0.000 0.244 55 S C 0.474 175.094 174.600 0.033 0.000 1.001 55 S CA -0.252 57.970 58.200 0.037 0.000 0.984 55 S CB 0.015 63.239 63.200 0.040 0.000 0.842 55 S HN 0.345 nan 8.310 nan 0.000 0.474 56 G N 1.641 110.458 108.800 0.029 0.000 2.613 56 G HA2 0.583 4.548 3.960 0.009 0.000 0.303 56 G HA3 0.583 4.548 3.960 0.009 0.000 0.303 56 G C -2.937 171.969 174.900 0.009 0.000 1.312 56 G CA -1.666 43.450 45.100 0.027 0.000 1.036 56 G HN 0.211 nan 8.290 nan 0.000 0.513 57 P HA 0.067 nan 4.420 nan 0.000 0.264 57 P C 0.711 178.006 177.300 -0.008 0.000 1.183 57 P CA -0.033 63.068 63.100 0.001 0.000 0.763 57 P CB 0.972 32.673 31.700 0.003 0.000 0.807 58 K N 3.464 123.859 120.400 -0.007 0.000 2.103 58 K HA -0.215 4.111 4.320 0.009 0.000 0.207 58 K C 1.142 177.733 176.600 -0.016 0.000 1.048 58 K CA 1.943 58.223 56.287 -0.011 0.000 0.930 58 K CB -0.174 32.319 32.500 -0.010 0.000 0.716 58 K HN 0.496 nan 8.250 nan 0.000 0.444 59 D N 0.136 120.528 120.400 -0.014 0.000 2.097 59 D HA -0.207 4.438 4.640 0.009 0.000 0.195 59 D C 1.689 177.975 176.300 -0.024 0.000 0.989 59 D CA 1.136 55.127 54.000 -0.016 0.000 0.827 59 D CB -0.344 40.449 40.800 -0.011 0.000 0.966 59 D HN 0.317 nan 8.370 nan 0.000 0.456 60 E N 0.787 120.970 120.200 -0.029 0.000 2.023 60 E HA -0.156 4.199 4.350 0.009 0.000 0.196 60 E C 2.431 178.989 176.600 -0.071 0.000 1.003 60 E CA 1.222 57.591 56.400 -0.051 0.000 0.809 60 E CB -0.160 29.505 29.700 -0.058 0.000 0.755 60 E HN 0.087 nan 8.360 nan 0.000 0.449 61 V N 0.532 120.408 119.914 -0.064 0.000 2.282 61 V HA -0.327 3.798 4.120 0.009 0.000 0.249 61 V C 2.213 178.283 176.094 -0.040 0.000 1.057 61 V CA 2.192 64.456 62.300 -0.061 0.000 1.032 61 V CB -0.756 31.046 31.823 -0.035 0.000 0.645 61 V HN 0.238 nan 8.190 nan 0.000 0.447 62 S N 0.397 116.081 115.700 -0.027 0.000 2.368 62 S HA -0.123 4.352 4.470 0.009 0.000 0.224 62 S C 2.247 176.836 174.600 -0.019 0.000 1.029 62 S CA 1.318 59.508 58.200 -0.016 0.000 0.988 62 S CB -0.604 62.588 63.200 -0.013 0.000 0.838 62 S HN 0.659 nan 8.310 nan 0.000 0.462 63 A N 1.929 124.734 122.820 -0.026 0.000 1.883 63 A HA 0.056 4.381 4.320 0.009 0.000 0.217 63 A C 2.401 179.966 177.584 -0.032 0.000 1.186 63 A CA 1.823 53.845 52.037 -0.025 0.000 0.624 63 A CB -1.228 17.756 19.000 -0.026 0.000 0.822 63 A HN 0.531 nan 8.150 nan 0.000 0.444 64 A N -0.342 122.448 122.820 -0.051 0.000 1.902 64 A HA -0.053 4.272 4.320 0.009 0.000 0.217 64 A C 2.187 179.753 177.584 -0.030 0.000 1.181 64 A CA 1.531 53.532 52.037 -0.061 0.000 0.623 64 A CB -0.644 18.285 19.000 -0.118 0.000 0.818 64 A HN 0.477 nan 8.150 nan 0.000 0.443 65 L N -0.446 120.768 121.223 -0.015 0.000 2.046 65 L HA -0.207 4.139 4.340 0.009 0.000 0.208 65 L C 2.014 178.888 176.870 0.007 0.000 1.077 65 L CA 1.481 56.329 54.840 0.014 0.000 0.747 65 L CB -0.635 41.438 42.059 0.024 0.000 0.896 65 L HN 0.318 nan 8.230 nan 0.000 0.432 66 D N -0.236 120.162 120.400 -0.004 0.000 2.178 66 D HA -0.134 4.511 4.640 0.009 0.000 0.202 66 D C 2.358 178.652 176.300 -0.011 0.000 0.974 66 D CA 1.025 55.022 54.000 -0.006 0.000 0.841 66 D CB -0.016 40.781 40.800 -0.005 0.000 0.953 66 D HN 0.277 nan 8.370 nan 0.000 0.478 67 R N 0.371 120.861 120.500 -0.017 0.000 2.093 67 R HA 0.022 4.367 4.340 0.009 0.000 0.224 67 R C 1.352 177.626 176.300 -0.044 0.000 1.101 67 R CA 0.261 56.343 56.100 -0.030 0.000 0.979 67 R CB 0.025 30.304 30.300 -0.036 0.000 0.877 67 R HN 0.147 nan 8.270 nan 0.000 0.441 71 D N 1.804 122.218 120.400 0.023 0.000 2.488 71 D HA 0.185 4.830 4.640 0.009 0.000 0.238 71 D C 0.434 176.762 176.300 0.046 0.000 1.138 71 D CA 0.558 54.577 54.000 0.032 0.000 0.873 71 D CB 0.357 41.182 40.800 0.042 0.000 1.183 71 D HN 0.647 nan 8.370 nan 0.000 0.458 72 E N 1.256 121.481 120.200 0.042 0.000 2.502 72 E HA 0.028 4.383 4.350 0.009 0.000 0.261 72 E C -0.374 176.285 176.600 0.098 0.000 0.974 72 E CA -0.007 56.428 56.400 0.059 0.000 0.936 72 E CB 0.431 30.154 29.700 0.038 0.000 0.926 72 E HN 0.338 nan 8.360 nan 0.000 0.459 73 I N 4.803 125.468 120.570 0.159 0.000 2.321 73 I HA 0.171 4.346 4.170 0.009 0.000 0.291 73 I C -0.794 175.467 176.117 0.239 0.000 0.998 73 I CA -0.774 60.648 61.300 0.203 0.000 1.227 73 I CB 1.571 39.740 38.000 0.281 0.000 1.368 73 I HN 0.234 nan 8.210 nan 0.000 0.466 74 V N 7.541 127.558 119.914 0.173 0.000 2.357 74 V HA 0.362 4.487 4.120 0.009 0.000 0.284 74 V C 0.084 176.269 176.094 0.152 0.000 1.018 74 V CA -0.618 61.777 62.300 0.159 0.000 0.841 74 V CB 1.484 33.365 31.823 0.096 0.000 0.991 74 V HN 0.481 nan 8.190 nan 0.000 0.437 75 L N 4.911 126.248 121.223 0.191 0.000 2.281 75 L HA 0.409 4.754 4.340 0.009 0.000 0.285 75 L C 0.512 177.444 176.870 0.103 0.000 1.074 75 L CA -0.410 54.516 54.840 0.143 0.000 0.817 75 L CB 0.848 43.017 42.059 0.184 0.000 1.168 75 L HN 0.635 nan 8.230 nan 0.000 0.434 76 D N 2.322 122.765 120.400 0.072 0.000 2.105 76 D HA -0.038 4.608 4.640 0.009 0.000 0.277 76 D C 0.412 176.742 176.300 0.049 0.000 1.144 76 D CA -0.152 53.880 54.000 0.054 0.000 1.004 76 D CB 0.297 41.123 40.800 0.043 0.000 1.150 76 D HN 0.510 nan 8.370 nan 0.000 0.494 77 E N 0.457 120.680 120.200 0.037 0.000 2.257 77 E HA 0.230 4.586 4.350 0.009 0.000 0.278 77 E C 0.163 176.780 176.600 0.027 0.000 1.049 77 E CA -0.274 56.145 56.400 0.031 0.000 0.876 77 E CB 0.277 29.992 29.700 0.026 0.000 1.035 77 E HN 0.549 nan 8.360 nan 0.000 0.419 78 G N 4.574 113.389 108.800 0.026 0.000 2.424 78 G HA2 -0.312 3.653 3.960 0.009 0.000 0.290 78 G HA3 -0.312 3.653 3.960 0.009 0.000 0.290 78 G C -0.177 174.728 174.900 0.009 0.000 0.912 78 G CA 0.960 46.070 45.100 0.016 0.000 1.142 78 G HN 0.688 nan 8.290 nan 0.000 0.501 79 E N -0.351 119.855 120.200 0.011 0.000 2.242 79 E HA 0.662 5.017 4.350 0.009 0.000 0.275 79 E C 0.498 177.060 176.600 -0.063 0.000 1.002 79 E CA -0.159 56.238 56.400 -0.006 0.000 0.841 79 E CB 1.392 31.102 29.700 0.017 0.000 1.109 79 E HN 0.531 nan 8.360 nan 0.000 0.394 80 A N 2.330 125.051 122.820 -0.165 0.000 2.337 80 A HA 0.534 4.859 4.320 0.009 0.000 0.331 80 A C -1.384 175.926 177.584 -0.456 0.000 1.137 80 A CA -0.518 51.301 52.037 -0.363 0.000 0.807 80 A CB 0.565 19.186 19.000 -0.632 0.000 1.250 80 A HN 0.608 nan 8.150 nan 0.000 0.468 81 F N 1.494 121.063 119.950 -0.634 0.000 2.404 81 F HA 0.592 5.124 4.527 0.009 0.000 0.354 81 F C -1.166 174.289 175.800 -0.576 0.000 1.122 81 F CA -0.410 57.209 58.000 -0.634 0.000 1.080 81 F CB 0.832 39.220 39.000 -1.021 0.000 1.131 81 F HN 0.515 nan 8.300 nan 0.000 0.471 82 Y N 7.195 127.169 120.300 -0.544 0.000 2.477 82 Y HA 0.350 4.905 4.550 0.009 0.000 0.349 82 Y C -0.381 175.254 175.900 -0.442 0.000 0.977 82 Y CA -0.749 57.097 58.100 -0.424 0.000 1.214 82 Y CB 0.816 39.042 38.460 -0.391 0.000 1.124 82 Y HN 0.448 nan 8.280 nan 0.000 0.521 83 L N 5.822 126.995 121.223 -0.083 0.000 2.295 83 L HA 0.255 4.600 4.340 0.009 0.000 0.288 83 L C -0.237 176.547 176.870 -0.144 0.000 1.079 83 L CA -0.067 54.789 54.840 0.027 0.000 0.830 83 L CB -0.421 41.676 42.059 0.062 0.000 1.200 83 L HN 0.541 nan 8.230 nan 0.000 0.438 84 H N 5.343 124.414 119.070 0.003 0.000 2.511 84 H HA 0.295 4.856 4.556 0.009 0.000 0.346 84 H C -2.160 173.121 175.328 -0.078 0.000 1.128 84 H CA -1.813 54.215 56.048 -0.033 0.000 1.342 84 H CB 0.862 30.604 29.762 -0.033 0.000 1.470 84 H HN 0.416 nan 8.280 nan 0.000 0.546 85 P HA -0.089 nan 4.420 nan 0.000 0.263 85 P C 0.851 178.099 177.300 -0.086 0.000 1.168 85 P CA 1.367 64.415 63.100 -0.086 0.000 0.759 85 P CB 0.235 31.916 31.700 -0.031 0.000 0.782 86 G N 1.158 109.809 108.800 -0.248 0.000 2.148 86 G HA2 -0.204 3.761 3.960 0.009 0.000 0.254 86 G HA3 -0.204 3.761 3.960 0.009 0.000 0.254 86 G C -0.130 174.798 174.900 0.047 0.000 0.981 86 G CA -0.237 44.823 45.100 -0.067 0.000 0.670 86 G HN 0.525 nan 8.290 nan 0.000 0.528 87 E N -0.393 119.777 120.200 -0.050 0.000 2.145 87 E HA 0.555 4.910 4.350 0.009 0.000 0.270 87 E C -0.192 176.540 176.600 0.220 0.000 0.906 87 E CA -0.932 55.552 56.400 0.139 0.000 0.761 87 E CB 2.010 31.816 29.700 0.177 0.000 1.116 87 E HN 0.306 nan 8.360 nan 0.000 0.408 88 L N 2.333 123.756 121.223 0.332 0.000 2.312 88 L HA 0.639 4.985 4.340 0.009 0.000 0.281 88 L C -0.760 176.430 176.870 0.534 0.000 1.070 88 L CA -0.103 54.979 54.840 0.403 0.000 0.805 88 L CB 1.025 43.205 42.059 0.201 0.000 1.174 88 L HN 0.579 nan 8.230 nan 0.000 0.434 89 A N 5.311 128.439 122.820 0.513 0.000 2.556 89 A HA 0.763 5.088 4.320 0.009 0.000 0.294 89 A C -1.516 176.241 177.584 0.288 0.000 1.091 89 A CA -0.728 51.590 52.037 0.467 0.000 0.704 89 A CB 1.169 20.442 19.000 0.454 0.000 1.300 89 A HN 0.685 nan 8.150 nan 0.000 0.406 90 L N 0.672 121.971 121.223 0.127 0.000 2.322 90 L HA 0.816 5.162 4.340 0.009 0.000 0.279 90 L C 0.511 177.294 176.870 -0.146 0.000 1.036 90 L CA -0.349 54.467 54.840 -0.039 0.000 0.807 90 L CB 1.642 43.658 42.059 -0.072 0.000 1.226 90 L HN 0.987 nan 8.230 nan 0.000 0.433 91 A N 2.272 124.893 122.820 -0.332 0.000 2.583 91 A HA 0.892 5.217 4.320 0.009 0.000 0.299 91 A C -1.522 175.793 177.584 -0.448 0.000 1.258 91 A CA -0.523 51.199 52.037 -0.525 0.000 0.682 91 A CB 1.938 20.652 19.000 -0.477 0.000 1.332 91 A HN 0.401 nan 8.150 nan 0.000 0.485 92 V N -0.296 119.353 119.914 -0.441 0.000 3.147 92 V HA 0.671 4.796 4.120 0.009 0.000 0.306 92 V C -0.089 175.880 176.094 -0.208 0.000 1.209 92 V CA 0.186 62.318 62.300 -0.279 0.000 1.023 92 V CB 2.402 34.098 31.823 -0.212 0.000 1.059 92 V HN 1.560 nan 8.190 nan 0.000 0.435 93 T N 2.333 116.810 114.554 -0.129 0.000 2.899 93 T HA 0.294 4.649 4.350 0.009 0.000 0.295 93 T C 0.861 175.532 174.700 -0.048 0.000 1.033 93 T CA 0.031 62.091 62.100 -0.066 0.000 1.084 93 T CB 1.158 70.006 68.868 -0.034 0.000 0.979 93 T HN 0.670 nan 8.240 nan 0.000 0.532 94 L N 0.388 121.597 121.223 -0.023 0.000 2.056 94 L HA 0.199 4.545 4.340 0.009 0.000 0.207 94 L C 0.803 177.676 176.870 0.005 0.000 1.078 94 L CA 1.606 56.441 54.840 -0.009 0.000 0.749 94 L CB -0.993 41.069 42.059 0.006 0.000 0.901 94 L HN 0.742 nan 8.230 nan 0.000 0.433 95 E N -0.048 120.162 120.200 0.018 0.000 2.316 95 E HA 0.182 4.537 4.350 0.009 0.000 0.275 95 E C -0.087 176.541 176.600 0.047 0.000 1.029 95 E CA 0.105 56.526 56.400 0.034 0.000 0.871 95 E CB 0.828 30.557 29.700 0.048 0.000 1.022 95 E HN 0.124 nan 8.360 nan 0.000 0.418 96 S N 2.047 117.774 115.700 0.045 0.000 2.545 96 S HA 0.356 4.832 4.470 0.009 0.000 0.275 96 S C -0.524 174.127 174.600 0.086 0.000 1.299 96 S CA -0.709 57.527 58.200 0.060 0.000 1.048 96 S CB 0.367 63.579 63.200 0.019 0.000 0.938 96 S HN 0.277 nan 8.310 nan 0.000 0.496 97 V N 4.309 124.311 119.914 0.147 0.000 2.680 97 V HA 0.558 4.683 4.120 0.009 0.000 0.309 97 V C -0.157 176.035 176.094 0.163 0.000 1.052 97 V CA -0.661 61.746 62.300 0.178 0.000 0.908 97 V CB 2.240 34.217 31.823 0.257 0.000 1.001 97 V HN 0.918 nan 8.190 nan 0.000 0.431 98 T N 5.787 120.404 114.554 0.106 0.000 2.847 98 T HA 0.613 4.968 4.350 0.009 0.000 0.291 98 T C -0.605 174.151 174.700 0.093 0.000 0.998 98 T CA -0.307 61.831 62.100 0.064 0.000 0.967 98 T CB 0.787 69.657 68.868 0.003 0.000 0.954 98 T HN 0.355 nan 8.240 nan 0.000 0.441 99 L N 5.504 126.808 121.223 0.135 0.000 2.331 99 L HA 0.586 4.932 4.340 0.009 0.000 0.275 99 L C -1.941 174.995 176.870 0.110 0.000 1.022 99 L CA -2.421 52.495 54.840 0.127 0.000 0.812 99 L CB 1.612 43.761 42.059 0.150 0.000 1.257 99 L HN 0.347 nan 8.230 nan 0.000 0.435 100 P HA 0.131 nan 4.420 nan 0.000 0.279 100 P C 0.025 177.391 177.300 0.111 0.000 1.282 100 P CA -0.439 62.725 63.100 0.107 0.000 0.788 100 P CB 0.964 32.739 31.700 0.124 0.000 1.139 101 A N 0.206 123.081 122.820 0.091 0.000 2.119 101 A HA -0.098 4.227 4.320 0.009 0.000 0.217 101 A C 1.060 178.700 177.584 0.094 0.000 1.153 101 A CA 1.459 53.547 52.037 0.085 0.000 0.692 101 A CB -1.166 17.872 19.000 0.063 0.000 0.799 101 A HN 0.629 nan 8.150 nan 0.000 0.458 102 D N -1.439 119.036 120.400 0.124 0.000 2.525 102 D HA 0.385 5.030 4.640 0.009 0.000 0.229 102 D C -0.305 176.097 176.300 0.171 0.000 1.202 102 D CA -0.210 53.876 54.000 0.144 0.000 0.828 102 D CB 0.005 40.898 40.800 0.155 0.000 1.008 102 D HN 0.189 nan 8.370 nan 0.000 0.493 103 L N 0.026 121.329 121.223 0.132 0.000 2.482 103 L HA 0.552 4.897 4.340 0.009 0.000 0.263 103 L C -1.723 175.164 176.870 0.027 0.000 0.957 103 L CA -1.049 53.841 54.840 0.083 0.000 0.836 103 L CB 2.361 44.481 42.059 0.102 0.000 1.324 103 L HN -0.111 nan 8.230 nan 0.000 0.406 104 V N 3.670 123.567 119.914 -0.029 0.000 2.680 104 V HA 0.970 5.095 4.120 0.009 0.000 0.309 104 V C 0.020 175.928 176.094 -0.311 0.000 1.052 104 V CA 0.190 62.366 62.300 -0.208 0.000 0.908 104 V CB 1.885 33.543 31.823 -0.275 0.000 1.001 104 V HN 0.899 nan 8.190 nan 0.000 0.431 105 G N 3.989 112.450 108.800 -0.565 0.000 2.473 105 G HA2 0.679 4.644 3.960 0.009 0.000 0.321 105 G HA3 0.679 4.644 3.960 0.009 0.000 0.321 105 G C -2.061 172.203 174.900 -1.061 0.000 1.200 105 G CA -0.653 44.072 45.100 -0.626 0.000 0.963 105 G HN 0.716 nan 8.290 nan 0.000 0.483 106 W N 0.532 121.517 121.300 -0.524 0.000 2.900 106 W HA 0.485 5.147 4.660 0.003 0.000 0.336 106 W C -0.740 175.502 176.519 -0.461 0.000 1.064 106 W CA -0.830 56.176 57.345 -0.565 0.000 1.237 106 W CB 2.199 31.327 29.460 -0.554 0.000 1.391 106 W HN 0.441 nan 8.180 nan 0.000 0.468 107 L N 4.617 125.732 121.223 -0.180 0.000 2.265 107 L HA 0.490 4.835 4.340 0.009 0.000 0.288 107 L C -0.337 176.599 176.870 0.111 0.000 1.058 107 L CA 0.354 55.148 54.840 -0.076 0.000 0.809 107 L CB 0.148 42.143 42.059 -0.106 0.000 1.179 107 L HN 0.292 nan 8.230 nan 0.000 0.429 108 D N 3.149 123.603 120.400 0.089 0.000 2.268 108 D HA 0.488 5.133 4.640 0.009 0.000 0.249 108 D C 0.170 176.548 176.300 0.131 0.000 1.008 108 D CA -0.034 54.051 54.000 0.142 0.000 0.939 108 D CB 1.932 42.774 40.800 0.070 0.000 1.170 108 D HN 0.714 nan 8.370 nan 0.000 0.468 109 G N 0.233 109.112 108.800 0.133 0.000 2.783 109 G HA2 0.433 4.398 3.960 0.009 0.000 0.182 109 G HA3 0.433 4.398 3.960 0.009 0.000 0.182 109 G C -0.300 174.640 174.900 0.067 0.000 1.516 109 G CA -0.263 44.898 45.100 0.102 0.000 1.079 109 G HN 0.352 nan 8.290 nan 0.000 0.573 110 R N -1.306 119.225 120.500 0.052 0.000 2.673 110 R HA 0.396 4.742 4.340 0.009 0.000 0.281 110 R C 0.716 177.029 176.300 0.022 0.000 0.991 110 R CA -0.464 55.656 56.100 0.034 0.000 0.896 110 R CB 1.908 32.227 30.300 0.032 0.000 1.201 110 R HN 0.466 nan 8.270 nan 0.000 0.457 111 S N 0.520 116.230 115.700 0.015 0.000 2.383 111 S HA -0.132 4.343 4.470 0.009 0.000 0.229 111 S C 1.342 175.945 174.600 0.005 0.000 1.030 111 S CA 1.935 60.140 58.200 0.009 0.000 1.002 111 S CB 0.053 63.257 63.200 0.006 0.000 0.829 111 S HN 0.628 nan 8.310 nan 0.000 0.467 112 S N 1.017 116.720 115.700 0.006 0.000 2.423 112 S HA 0.095 4.570 4.470 0.009 0.000 0.231 112 S C 1.636 176.234 174.600 -0.003 0.000 1.014 112 S CA 0.966 59.167 58.200 0.001 0.000 0.965 112 S CB -0.245 62.956 63.200 0.002 0.000 0.785 112 S HN 0.461 nan 8.310 nan 0.000 0.495 113 L N 0.630 121.853 121.223 0.000 0.000 2.202 113 L HA 0.130 4.475 4.340 0.009 0.000 0.205 113 L C 2.741 179.608 176.870 -0.005 0.000 1.083 113 L CA 0.778 55.614 54.840 -0.007 0.000 0.790 113 L CB -0.659 41.402 42.059 0.003 0.000 0.942 113 L HN 0.269 nan 8.230 nan 0.000 0.452 114 A N 0.585 123.407 122.820 0.003 0.000 1.948 114 A HA -0.226 4.099 4.320 0.009 0.000 0.220 114 A C 2.297 179.880 177.584 -0.002 0.000 1.177 114 A CA 1.625 53.663 52.037 0.003 0.000 0.636 114 A CB -0.518 18.484 19.000 0.003 0.000 0.815 114 A HN 0.345 nan 8.150 nan 0.000 0.449 115 R N -1.013 119.485 120.500 -0.004 0.000 2.316 115 R HA 0.169 4.515 4.340 0.009 0.000 0.202 115 R C 0.570 176.865 176.300 -0.009 0.000 1.029 115 R CA 0.557 56.653 56.100 -0.005 0.000 1.018 115 R CB -0.163 30.134 30.300 -0.005 0.000 0.888 115 R HN 0.493 nan 8.270 nan 0.000 0.471 116 L N -1.119 120.096 121.223 -0.014 0.000 2.959 116 L HA 0.333 4.678 4.340 0.009 0.000 0.259 116 L C 0.900 177.753 176.870 -0.027 0.000 1.185 116 L CA -0.029 54.797 54.840 -0.023 0.000 0.998 116 L CB 1.062 43.102 42.059 -0.032 0.000 1.337 116 L HN 0.292 nan 8.230 nan 0.000 0.555 117 G N 0.646 109.437 108.800 -0.015 0.000 2.159 117 G HA2 -0.294 3.671 3.960 0.009 0.000 0.256 117 G HA3 -0.294 3.671 3.960 0.009 0.000 0.256 117 G C -0.021 174.875 174.900 -0.007 0.000 0.977 117 G CA 0.377 45.473 45.100 -0.007 0.000 0.652 117 G HN 0.197 nan 8.290 nan 0.000 0.531 121 H N -1.660 117.427 119.070 0.028 0.000 2.990 121 H HA 0.866 5.428 4.556 0.010 0.000 0.336 121 H C -1.620 173.703 175.328 -0.010 0.000 1.306 121 H CA -0.722 55.311 56.048 -0.025 0.000 1.118 121 H CB 2.108 31.850 29.762 -0.034 0.000 1.856 121 H HN 0.038 nan 8.280 nan 0.000 0.538 122 V N 2.603 122.590 119.914 0.122 0.000 2.315 122 V HA 0.196 4.321 4.120 0.009 0.000 0.265 122 V C 0.184 176.345 176.094 0.111 0.000 1.019 122 V CA -0.086 62.232 62.300 0.031 0.000 0.824 122 V CB 0.272 32.097 31.823 0.002 0.000 1.072 122 V HN 1.287 nan 8.190 nan 0.000 0.448 123 T N 0.756 115.413 114.554 0.172 0.000 3.479 123 T HA -0.190 4.165 4.350 0.009 0.000 0.396 123 T C 0.069 174.817 174.700 0.080 0.000 0.768 123 T CA 0.994 63.177 62.100 0.138 0.000 1.954 123 T CB -1.219 67.664 68.868 0.026 0.000 1.731 123 T HN 1.919 nan 8.240 nan 0.000 0.661 124 A N 1.612 124.481 122.820 0.082 0.000 2.611 124 A HA 0.677 5.002 4.320 0.009 0.000 0.282 124 A C 0.110 177.589 177.584 -0.174 0.000 1.114 124 A CA -0.250 51.768 52.037 -0.033 0.000 0.800 124 A CB 0.513 19.496 19.000 -0.028 0.000 1.325 124 A HN 1.241 nan 8.150 nan 0.000 0.411 125 H N 0.118 118.953 119.070 -0.391 0.000 3.007 125 H HA 0.433 4.994 4.556 0.008 0.000 0.251 125 H C 0.247 175.404 175.328 -0.285 0.000 1.188 125 H CA -0.429 55.335 56.048 -0.474 0.000 1.017 125 H CB 0.277 29.563 29.762 -0.793 0.000 1.805 125 H HN 0.469 nan 8.280 nan 0.000 0.659 126 R N 1.992 122.293 120.500 -0.333 0.000 2.254 126 R HA 0.268 4.613 4.340 0.009 0.000 0.318 126 R C -0.805 175.052 176.300 -0.739 0.000 1.031 126 R CA -0.724 54.900 56.100 -0.793 0.000 0.905 126 R CB 0.659 30.564 30.300 -0.659 0.000 1.050 126 R HN 0.248 nan 8.270 nan 0.000 0.456 127 I N 4.423 124.489 120.570 -0.838 0.000 2.328 127 I HA 0.208 4.383 4.170 0.009 0.000 0.287 127 I C 0.114 175.892 176.117 -0.566 0.000 1.012 127 I CA -0.594 60.250 61.300 -0.760 0.000 1.195 127 I CB 1.014 38.639 38.000 -0.625 0.000 1.350 127 I HN 0.532 nan 8.210 nan 0.000 0.464 128 D N 8.224 128.350 120.400 -0.457 0.000 2.344 128 D HA 0.210 4.855 4.640 0.009 0.000 0.244 128 D C -2.173 174.109 176.300 -0.031 0.000 1.134 128 D CA -0.869 52.993 54.000 -0.230 0.000 0.930 128 D CB 0.990 41.697 40.800 -0.153 0.000 1.175 128 D HN 0.273 nan 8.370 nan 0.000 0.437 129 P HA 0.024 nan 4.420 nan 0.000 0.264 129 P C 0.749 178.141 177.300 0.153 0.000 1.193 129 P CA 0.313 63.461 63.100 0.079 0.000 0.763 129 P CB 0.676 32.416 31.700 0.067 0.000 0.810 130 G N 2.252 111.146 108.800 0.156 0.000 2.199 130 G HA2 -0.220 3.745 3.960 0.009 0.000 0.254 130 G HA3 -0.220 3.745 3.960 0.009 0.000 0.254 130 G C 0.040 175.064 174.900 0.206 0.000 0.982 130 G CA -0.252 44.946 45.100 0.164 0.000 0.632 130 G HN 0.636 nan 8.290 nan 0.000 0.529 131 W N 1.480 122.806 121.300 0.044 0.000 2.231 131 W HA 0.534 5.200 4.660 0.009 0.000 0.341 131 W C -0.226 176.304 176.519 0.019 0.000 1.298 131 W CA 0.970 58.307 57.345 -0.013 0.000 1.266 131 W CB 0.987 30.339 29.460 -0.180 0.000 1.172 131 W HN 0.373 nan 8.180 nan 0.000 0.568 132 S N 3.828 118.945 115.700 -0.971 0.000 2.706 132 S HA 0.646 5.121 4.470 0.009 0.000 0.270 132 S C -0.461 173.604 174.600 -0.890 0.000 1.163 132 S CA 0.282 58.078 58.200 -0.674 0.000 1.042 132 S CB 0.380 63.395 63.200 -0.309 0.000 1.079 132 S HN 1.084 nan 8.310 nan 0.000 0.474 133 G N 2.072 110.542 108.800 -0.549 0.000 2.336 133 G HA2 0.257 4.222 3.960 0.009 0.000 0.300 133 G HA3 0.257 4.222 3.960 0.009 0.000 0.300 133 G C -0.772 174.222 174.900 0.156 0.000 1.375 133 G CA -0.499 44.453 45.100 -0.247 0.000 0.885 133 G HN 0.848 nan 8.290 nan 0.000 0.599 134 C N -0.119 119.259 119.300 0.130 0.000 2.657 134 C HA 0.522 4.987 4.460 0.009 0.000 0.404 134 C C 1.056 176.191 174.990 0.243 0.000 1.291 134 C CA -0.024 59.081 59.018 0.145 0.000 2.218 134 C CB -0.538 27.232 27.740 0.049 0.000 2.687 134 C HN 0.484 nan 8.230 nan 0.000 0.634 135 I N 2.477 123.110 120.570 0.106 0.000 2.315 135 I HA 0.217 4.392 4.170 0.009 0.000 0.291 135 I C -0.041 176.005 176.117 -0.118 0.000 1.006 135 I CA -0.132 61.148 61.300 -0.032 0.000 1.265 135 I CB 0.870 38.790 38.000 -0.134 0.000 1.387 135 I HN 0.313 nan 8.210 nan 0.000 0.475 136 V N 7.847 127.662 119.914 -0.164 0.000 2.508 136 V HA 0.183 4.308 4.120 0.009 0.000 0.281 136 V C 0.265 176.197 176.094 -0.271 0.000 1.041 136 V CA -0.193 61.980 62.300 -0.212 0.000 1.016 136 V CB 1.004 32.701 31.823 -0.210 0.000 0.984 136 V HN 0.442 nan 8.190 nan 0.000 0.478 137 L N 4.904 125.919 121.223 -0.346 0.000 2.295 137 L HA 0.702 5.047 4.340 0.009 0.000 0.285 137 L C 0.384 176.986 176.870 -0.448 0.000 1.035 137 L CA -0.416 54.144 54.840 -0.467 0.000 0.806 137 L CB 1.464 43.052 42.059 -0.785 0.000 1.214 137 L HN 0.666 nan 8.230 nan 0.000 0.426 138 A N 4.405 127.060 122.820 -0.275 0.000 2.341 138 A HA 0.578 4.903 4.320 0.009 0.000 0.326 138 A C -0.679 176.898 177.584 -0.011 0.000 1.402 138 A CA -0.310 51.665 52.037 -0.103 0.000 0.957 138 A CB -0.225 18.771 19.000 -0.005 0.000 1.151 138 A HN 0.578 nan 8.150 nan 0.000 0.533 139 F N 1.477 121.493 119.950 0.110 0.000 2.396 139 F HA 0.451 4.983 4.527 0.008 0.000 0.343 139 F C -0.059 175.865 175.800 0.208 0.000 1.104 139 F CA -0.267 57.805 58.000 0.121 0.000 1.161 139 F CB 1.154 40.214 39.000 0.100 0.000 1.146 139 F HN 0.620 nan 8.300 nan 0.000 0.522 140 Y N 3.573 124.026 120.300 0.254 0.000 2.396 140 Y HA 0.286 4.841 4.550 0.008 0.000 0.332 140 Y C -1.030 174.927 175.900 0.095 0.000 1.034 140 Y CA -1.268 56.922 58.100 0.148 0.000 1.057 140 Y CB 1.103 39.613 38.460 0.083 0.000 1.220 140 Y HN 0.499 nan 8.280 nan 0.000 0.440 141 N N 2.966 121.355 118.700 -0.519 0.000 2.437 141 N HA 0.097 4.842 4.740 0.009 0.000 0.243 141 N C 0.164 175.334 175.510 -0.566 0.000 1.041 141 N CA 0.451 53.273 53.050 -0.381 0.000 0.940 141 N CB 1.154 39.491 38.487 -0.251 0.000 1.133 141 N HN 0.699 nan 8.380 nan 0.000 0.506 142 S N 1.057 116.633 115.700 -0.207 0.000 2.575 142 S HA 0.217 4.693 4.470 0.009 0.000 0.215 142 S C 1.068 175.663 174.600 -0.008 0.000 0.966 142 S CA -0.199 58.004 58.200 0.005 0.000 0.911 142 S CB 0.046 63.370 63.200 0.207 0.000 0.780 142 S HN 0.428 nan 8.310 nan 0.000 0.514 143 G N 1.124 109.895 108.800 -0.050 0.000 2.509 143 G HA2 0.396 4.361 3.960 0.009 0.000 0.269 143 G HA3 0.396 4.361 3.960 0.009 0.000 0.269 143 G C 0.452 175.334 174.900 -0.030 0.000 1.416 143 G CA -0.625 44.457 45.100 -0.030 0.000 1.052 143 G HN 0.188 nan 8.290 nan 0.000 0.542 144 K N -1.320 119.067 120.400 -0.022 0.000 2.367 144 K HA 0.252 4.577 4.320 0.009 0.000 0.195 144 K C 0.029 176.620 176.600 -0.014 0.000 1.060 144 K CA 0.036 56.315 56.287 -0.013 0.000 1.022 144 K CB 0.364 32.860 32.500 -0.007 0.000 0.894 144 K HN 0.134 nan 8.250 nan 0.000 0.540 145 L N 1.868 123.076 121.223 -0.026 0.000 2.334 145 L HA 0.345 4.691 4.340 0.009 0.000 0.276 145 L C -2.504 174.335 176.870 -0.053 0.000 1.014 145 L CA -2.176 52.648 54.840 -0.028 0.000 0.815 145 L CB 1.551 43.594 42.059 -0.027 0.000 1.268 145 L HN -0.176 nan 8.230 nan 0.000 0.428 146 P HA 0.160 nan 4.420 nan 0.000 0.268 146 P C -1.199 176.027 177.300 -0.124 0.000 1.205 146 P CA 0.088 63.086 63.100 -0.171 0.000 0.771 146 P CB 0.413 31.944 31.700 -0.283 0.000 0.858 147 L N 1.759 122.899 121.223 -0.137 0.000 2.356 147 L HA 0.619 4.964 4.340 0.009 0.000 0.277 147 L C 0.200 177.002 176.870 -0.113 0.000 0.996 147 L CA -1.093 53.684 54.840 -0.104 0.000 0.822 147 L CB 1.912 43.897 42.059 -0.122 0.000 1.256 147 L HN 0.303 nan 8.230 nan 0.000 0.413 148 A N 5.450 128.208 122.820 -0.102 0.000 2.302 148 A HA 0.649 4.974 4.320 0.009 0.000 0.295 148 A C -0.415 177.050 177.584 -0.199 0.000 1.235 148 A CA -0.305 51.585 52.037 -0.245 0.000 0.876 148 A CB 0.058 18.922 19.000 -0.225 0.000 1.133 148 A HN 0.662 nan 8.150 nan 0.000 0.533 149 L N 3.570 124.672 121.223 -0.203 0.000 2.282 149 L HA 0.527 4.872 4.340 0.009 0.000 0.288 149 L C 0.373 177.206 176.870 -0.061 0.000 1.033 149 L CA -0.307 54.473 54.840 -0.100 0.000 0.807 149 L CB 1.223 43.249 42.059 -0.055 0.000 1.209 149 L HN 0.734 nan 8.230 nan 0.000 0.423 150 R N 3.057 123.551 120.500 -0.010 0.000 2.562 150 R HA 0.474 4.819 4.340 0.009 0.000 0.298 150 R C -2.462 173.893 176.300 0.092 0.000 0.961 150 R CA -1.932 54.183 56.100 0.025 0.000 0.881 150 R CB 1.790 32.085 30.300 -0.009 0.000 1.159 150 R HN 0.307 nan 8.270 nan 0.000 0.450 151 P HA 0.020 nan 4.420 nan 0.000 0.264 151 P C 0.029 177.368 177.300 0.066 0.000 1.183 151 P CA 0.894 64.061 63.100 0.112 0.000 0.763 151 P CB 0.580 32.346 31.700 0.110 0.000 0.807 155 I N 0.862 121.474 120.570 0.070 0.000 4.312 155 I HA 0.617 4.792 4.170 0.009 0.000 0.324 155 I C 0.789 176.971 176.117 0.108 0.000 1.298 155 I CA 0.665 62.031 61.300 0.111 0.000 1.231 155 I CB 1.235 39.340 38.000 0.174 0.000 1.152 155 I HN 0.614 nan 8.210 nan 0.000 0.421 156 G N -0.046 108.797 108.800 0.072 0.000 2.490 156 G HA2 0.731 4.696 3.960 0.009 0.000 0.308 156 G HA3 0.731 4.696 3.960 0.009 0.000 0.308 156 G C -1.915 173.005 174.900 0.033 0.000 1.286 156 G CA -0.050 45.086 45.100 0.060 0.000 0.825 156 G HN 0.351 nan 8.290 nan 0.000 0.479 157 A N -0.933 121.896 122.820 0.016 0.000 2.572 157 A HA 0.822 5.147 4.320 0.009 0.000 0.295 157 A C -1.408 176.134 177.584 -0.069 0.000 1.072 157 A CA -0.504 51.526 52.037 -0.010 0.000 0.691 157 A CB 1.401 20.400 19.000 -0.002 0.000 1.291 157 A HN 0.890 nan 8.150 nan 0.000 0.404 158 L N 1.711 122.856 121.223 -0.130 0.000 2.346 158 L HA 0.692 5.037 4.340 0.009 0.000 0.276 158 L C 0.406 176.976 176.870 -0.499 0.000 1.006 158 L CA -0.551 54.075 54.840 -0.357 0.000 0.817 158 L CB 2.234 44.034 42.059 -0.431 0.000 1.272 158 L HN 0.897 nan 8.230 nan 0.000 0.421 159 S N 1.031 116.375 115.700 -0.595 0.000 2.638 159 S HA 0.827 5.303 4.470 0.009 0.000 0.302 159 S C -0.959 173.183 174.600 -0.762 0.000 1.096 159 S CA -0.701 57.205 58.200 -0.489 0.000 0.953 159 S CB 1.833 64.939 63.200 -0.156 0.000 1.107 159 S HN 0.289 nan 8.310 nan 0.000 0.503 160 F N -0.076 119.848 119.950 -0.044 0.000 2.569 160 F HA 0.607 5.136 4.527 0.004 0.000 0.312 160 F C 0.008 175.738 175.800 -0.117 0.000 1.109 160 F CA -0.557 57.375 58.000 -0.114 0.000 0.919 160 F CB 2.244 41.105 39.000 -0.231 0.000 1.211 160 F HN 0.751 nan 8.300 nan 0.000 0.446 161 E N 3.979 124.235 120.200 0.093 0.000 2.255 161 E HA 0.423 4.778 4.350 0.009 0.000 0.256 161 E C -2.789 173.823 176.600 0.020 0.000 0.887 161 E CA -2.520 53.921 56.400 0.068 0.000 0.782 161 E CB 1.981 31.805 29.700 0.206 0.000 1.214 161 E HN 0.153 nan 8.360 nan 0.000 0.417 162 P HA -0.010 nan 4.420 nan 0.000 0.266 162 P C -0.600 176.747 177.300 0.078 0.000 1.195 162 P CA 0.310 63.433 63.100 0.039 0.000 0.768 162 P CB 0.529 32.279 31.700 0.082 0.000 0.838 163 L N 1.404 122.685 121.223 0.097 0.000 2.431 163 L HA 0.211 4.557 4.340 0.009 0.000 0.260 163 L C 1.906 178.826 176.870 0.084 0.000 1.098 163 L CA -0.242 54.650 54.840 0.087 0.000 0.800 163 L CB 0.664 42.771 42.059 0.081 0.000 1.210 163 L HN 0.411 nan 8.230 nan 0.000 0.465 164 S N -0.640 115.102 115.700 0.070 0.000 2.399 164 S HA 0.036 4.512 4.470 0.009 0.000 0.231 164 S C 0.665 175.301 174.600 0.059 0.000 1.022 164 S CA 0.562 58.798 58.200 0.060 0.000 0.983 164 S CB -0.227 63.003 63.200 0.050 0.000 0.803 164 S HN 0.876 nan 8.310 nan 0.000 0.480 165 G N 0.506 109.343 108.800 0.062 0.000 2.606 165 G HA2 0.567 4.533 3.960 0.009 0.000 0.300 165 G HA3 0.567 4.533 3.960 0.009 0.000 0.300 165 G C -3.538 171.400 174.900 0.063 0.000 1.360 165 G CA -1.270 43.866 45.100 0.059 0.000 0.783 165 G HN 0.094 nan 8.290 nan 0.000 0.484 166 P HA 0.457 nan 4.420 nan 0.000 0.276 166 P C 0.016 177.346 177.300 0.050 0.000 1.235 166 P CA -0.015 63.120 63.100 0.057 0.000 0.772 166 P CB 1.196 32.922 31.700 0.044 0.000 0.871 167 A N 3.456 126.309 122.820 0.056 0.000 2.477 167 A HA 0.131 4.456 4.320 0.009 0.000 0.246 167 A C 1.466 179.076 177.584 0.043 0.000 1.078 167 A CA -0.230 51.838 52.037 0.052 0.000 0.770 167 A CB -0.185 18.852 19.000 0.060 0.000 1.011 167 A HN 0.412 nan 8.150 nan 0.000 0.494 168 V N 2.904 122.840 119.914 0.036 0.000 2.591 168 V HA -0.048 4.077 4.120 0.009 0.000 0.249 168 V C 1.479 177.589 176.094 0.026 0.000 1.053 168 V CA 1.635 63.951 62.300 0.027 0.000 1.068 168 V CB -0.648 31.189 31.823 0.022 0.000 0.689 168 V HN 0.786 nan 8.190 nan 0.000 0.462 169 R N 0.676 121.196 120.500 0.033 0.000 2.868 169 R HA 0.285 4.630 4.340 0.009 0.000 0.289 169 R C -2.478 173.854 176.300 0.054 0.000 1.443 169 R CA -1.341 54.777 56.100 0.031 0.000 1.651 169 R CB 0.769 31.084 30.300 0.025 0.000 1.242 169 R HN 0.390 nan 8.270 nan 0.000 0.621 170 P HA -0.051 nan 4.420 nan 0.000 0.275 170 P C 0.160 177.541 177.300 0.136 0.000 1.266 170 P CA -0.333 62.833 63.100 0.109 0.000 0.793 170 P CB 0.780 32.536 31.700 0.094 0.000 1.074 171 Y N 1.275 121.614 120.300 0.065 0.000 2.224 171 Y HA -0.218 4.337 4.550 0.008 0.000 0.289 171 Y C 2.252 178.179 175.900 0.045 0.000 1.146 171 Y CA 2.252 60.404 58.100 0.088 0.000 1.182 171 Y CB -0.473 38.096 38.460 0.183 0.000 0.983 171 Y HN 0.374 nan 8.280 nan 0.000 0.524 172 N N 0.055 118.823 118.700 0.114 0.000 2.381 172 N HA -0.146 4.599 4.740 0.009 0.000 0.182 172 N C 1.533 177.014 175.510 -0.048 0.000 1.025 172 N CA 1.290 54.344 53.050 0.007 0.000 0.888 172 N CB -0.469 38.026 38.487 0.013 0.000 0.965 172 N HN 0.370 nan 8.380 nan 0.000 0.438 173 R N -0.357 120.121 120.500 -0.037 0.000 2.282 173 R HA 0.213 4.558 4.340 0.009 0.000 0.195 173 R C 0.539 176.796 176.300 -0.071 0.000 0.909 173 R CA -0.377 55.696 56.100 -0.045 0.000 1.039 173 R CB 0.441 30.730 30.300 -0.018 0.000 1.015 173 R HN 0.093 nan 8.270 nan 0.000 0.513 174 R N 1.970 122.408 120.500 -0.104 0.000 2.401 174 R HA -0.051 4.295 4.340 0.009 0.000 0.299 174 R C 1.001 177.208 176.300 -0.156 0.000 1.064 174 R CA 0.164 56.191 56.100 -0.122 0.000 1.000 174 R CB 0.656 30.873 30.300 -0.139 0.000 0.973 174 R HN 0.320 nan 8.270 nan 0.000 0.438 175 E N 2.357 122.493 120.200 -0.108 0.000 2.158 175 E HA -0.166 4.189 4.350 0.009 0.000 0.191 175 E C 0.207 176.741 176.600 -0.110 0.000 0.982 175 E CA 1.110 57.452 56.400 -0.098 0.000 0.823 175 E CB 0.093 29.754 29.700 -0.066 0.000 0.766 175 E HN 0.666 nan 8.360 nan 0.000 0.468 176 D N 1.353 121.688 120.400 -0.108 0.000 2.342 176 D HA 0.156 4.801 4.640 0.009 0.000 0.221 176 D C 0.126 176.343 176.300 -0.137 0.000 1.101 176 D CA -0.196 53.743 54.000 -0.101 0.000 0.837 176 D CB 0.107 40.869 40.800 -0.063 0.000 0.938 176 D HN 0.260 nan 8.370 nan 0.000 0.508 177 A N 0.673 123.358 122.820 -0.225 0.000 2.488 177 A HA 0.194 4.520 4.320 0.009 0.000 0.249 177 A C 1.097 178.530 177.584 -0.251 0.000 1.083 177 A CA -0.265 51.560 52.037 -0.352 0.000 0.768 177 A CB 0.502 18.947 19.000 -0.926 0.000 1.017 177 A HN 0.102 nan 8.150 nan 0.000 0.496 178 K N 0.822 121.115 120.400 -0.179 0.000 2.284 178 K HA 0.092 4.417 4.320 0.009 0.000 0.198 178 K C -0.435 175.900 176.600 -0.442 0.000 1.048 178 K CA 1.084 57.108 56.287 -0.437 0.000 0.987 178 K CB 0.168 32.160 32.500 -0.845 0.000 0.800 178 K HN 0.821 nan 8.250 nan 0.000 0.486 179 Y N 0.497 120.987 120.300 0.317 0.000 2.698 179 Y HA 0.281 4.835 4.550 0.008 0.000 0.261 179 Y C -0.391 175.678 175.900 0.282 0.000 1.104 179 Y CA -0.875 57.441 58.100 0.359 0.000 1.145 179 Y CB 0.499 39.257 38.460 0.498 0.000 1.191 179 Y HN -0.271 nan 8.280 nan 0.000 0.564 180 R N 1.758 122.387 120.500 0.214 0.000 2.590 180 R HA 0.071 4.416 4.340 0.009 0.000 0.274 180 R C 0.130 176.388 176.300 -0.070 0.000 1.061 180 R CA 0.163 56.247 56.100 -0.026 0.000 1.081 180 R CB 0.102 30.363 30.300 -0.065 0.000 0.984 180 R HN 0.402 nan 8.270 nan 0.000 0.448 181 N N 1.457 120.054 118.700 -0.172 0.000 2.780 181 N HA -0.207 4.538 4.740 0.009 0.000 0.247 181 N C -0.927 174.551 175.510 -0.052 0.000 1.076 181 N CA 0.733 53.715 53.050 -0.113 0.000 0.688 181 N CB -0.843 37.603 38.487 -0.068 0.000 0.957 181 N HN 0.677 nan 8.380 nan 0.000 0.551 182 Q N 0.531 120.298 119.800 -0.056 0.000 2.322 182 Q HA 0.227 4.572 4.340 0.009 0.000 0.256 182 Q C 0.551 176.568 176.000 0.028 0.000 0.960 182 Q CA -0.014 55.825 55.803 0.060 0.000 0.934 182 Q CB 0.694 29.560 28.738 0.213 0.000 1.200 182 Q HN 0.302 nan 8.270 nan 0.000 0.435 183 Q N 2.151 121.962 119.800 0.018 0.000 2.140 183 Q HA 0.283 4.628 4.340 0.009 0.000 0.227 183 Q C -0.002 175.993 176.000 -0.010 0.000 0.798 183 Q CA 0.041 55.844 55.803 -0.001 0.000 0.987 183 Q CB 1.771 30.503 28.738 -0.010 0.000 1.161 183 Q HN 0.774 nan 8.270 nan 0.000 0.480 184 G N 0.267 109.062 108.800 -0.009 0.000 3.058 184 G HA2 0.569 4.535 3.960 0.009 0.000 0.282 184 G HA3 0.569 4.535 3.960 0.009 0.000 0.282 184 G C -1.348 173.515 174.900 -0.062 0.000 1.248 184 G CA -0.365 44.711 45.100 -0.040 0.000 0.822 184 G HN 0.038 nan 8.290 nan 0.000 0.579 185 A N 0.421 123.187 122.820 -0.090 0.000 2.990 185 A HA 0.542 4.867 4.320 0.009 0.000 0.282 185 A C 0.124 177.675 177.584 -0.054 0.000 1.688 185 A CA -0.180 51.790 52.037 -0.111 0.000 1.391 185 A CB -0.769 18.140 19.000 -0.150 0.000 1.112 185 A HN 0.619 nan 8.150 nan 0.000 0.588 186 V N 2.158 122.060 119.914 -0.021 0.000 2.614 186 V HA 0.378 4.503 4.120 0.009 0.000 0.291 186 V C 1.116 177.232 176.094 0.037 0.000 1.049 186 V CA 0.199 62.523 62.300 0.040 0.000 1.038 186 V CB 0.826 32.724 31.823 0.126 0.000 0.980 186 V HN 0.913 nan 8.190 nan 0.000 0.481 187 A N 4.099 126.953 122.820 0.057 0.000 2.280 187 A HA 0.499 4.824 4.320 0.009 0.000 0.268 187 A C 0.709 178.386 177.584 0.154 0.000 1.111 187 A CA -0.072 52.000 52.037 0.058 0.000 0.814 187 A CB 0.337 19.353 19.000 0.026 0.000 1.093 187 A HN 0.843 nan 8.150 nan 0.000 0.498 188 S N -1.197 114.597 115.700 0.156 0.000 2.560 188 S HA 0.161 4.636 4.470 0.009 0.000 0.284 188 S C 0.693 175.412 174.600 0.198 0.000 1.327 188 S CA 0.011 58.340 58.200 0.215 0.000 1.055 188 S CB -0.048 63.255 63.200 0.171 0.000 0.868 188 S HN 0.533 nan 8.310 nan 0.000 0.506 189 R N 3.491 124.133 120.500 0.237 0.000 2.652 189 R HA 0.283 4.628 4.340 0.009 0.000 0.372 189 R C 1.187 177.510 176.300 0.038 0.000 1.104 189 R CA -0.204 55.935 56.100 0.065 0.000 1.072 189 R CB -0.105 30.128 30.300 -0.111 0.000 1.367 189 R HN 0.664 nan 8.270 nan 0.000 0.577 190 I N 2.431 123.053 120.570 0.086 0.000 2.502 190 I HA -0.338 3.837 4.170 0.009 0.000 0.258 190 I C 1.775 177.907 176.117 0.025 0.000 1.172 190 I CA 1.739 63.075 61.300 0.061 0.000 1.430 190 I CB 0.033 38.076 38.000 0.071 0.000 1.086 190 I HN 0.301 nan 8.210 nan 0.000 0.440 191 D N 0.351 120.760 120.400 0.015 0.000 2.265 191 D HA -0.265 4.380 4.640 0.009 0.000 0.208 191 D C 1.530 177.822 176.300 -0.013 0.000 0.977 191 D CA 1.236 55.236 54.000 -0.002 0.000 0.871 191 D CB -0.532 40.264 40.800 -0.006 0.000 0.925 191 D HN 0.407 nan 8.370 nan 0.000 0.485 192 K N 0.262 120.647 120.400 -0.025 0.000 2.417 192 K HA 0.057 4.382 4.320 0.009 0.000 0.196 192 K C 0.081 176.662 176.600 -0.032 0.000 1.023 192 K CA -0.386 55.877 56.287 -0.040 0.000 1.122 192 K CB 0.346 32.803 32.500 -0.072 0.000 0.850 192 K HN 0.073 nan 8.250 nan 0.000 0.521 193 D N 0.000 120.392 120.400 -0.014 0.000 6.856 193 D HA 0.000 4.645 4.640 0.009 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 193 D CB 0.000 40.807 40.800 0.012 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683