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 1viy_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.038 0.000 1.055 0 S CA 0.000 58.209 58.200 0.014 0.000 1.107 0 S CB 0.000 63.211 63.200 0.019 0.000 0.593 1 L N 4.974 126.231 121.223 0.057 0.000 2.385 1 L HA 0.556 4.897 4.340 0.002 0.000 0.281 1 L C -0.071 176.971 176.870 0.286 0.000 1.106 1 L CA 0.310 55.228 54.840 0.131 0.000 0.856 1 L CB 0.130 42.245 42.059 0.095 0.000 1.186 1 L HN 0.546 nan 8.230 nan 0.000 0.453 2 R N 4.195 124.828 120.500 0.222 0.000 2.428 2 R HA 0.213 4.554 4.340 0.002 0.000 0.294 2 R C -0.985 175.390 176.300 0.124 0.000 1.000 2 R CA -0.742 55.481 56.100 0.205 0.000 0.960 2 R CB 0.590 30.931 30.300 0.068 0.000 1.076 2 R HN 0.502 nan 8.270 nan 0.000 0.475 3 Y N 2.259 122.464 120.300 -0.159 0.000 2.465 3 Y HA 0.200 4.751 4.550 0.001 0.000 0.331 3 Y C 0.060 175.801 175.900 -0.265 0.000 1.102 3 Y CA 0.078 57.822 58.100 -0.593 0.000 1.358 3 Y CB 0.403 38.467 38.460 -0.659 0.000 1.213 3 Y HN 0.446 nan 8.280 nan 0.000 0.525 4 I N 7.166 127.307 120.570 -0.714 0.000 2.354 4 I HA 0.252 4.424 4.170 0.002 0.000 0.286 4 I C -1.028 174.779 176.117 -0.517 0.000 1.007 4 I CA -0.823 60.234 61.300 -0.405 0.000 1.167 4 I CB 1.218 39.048 38.000 -0.283 0.000 1.320 4 I HN 0.244 nan 8.210 nan 0.000 0.458 5 V N 6.002 125.716 119.914 -0.333 0.000 2.370 5 V HA 0.534 4.655 4.120 0.002 0.000 0.279 5 V C 0.582 176.570 176.094 -0.176 0.000 1.029 5 V CA -0.547 61.506 62.300 -0.411 0.000 0.870 5 V CB 1.341 32.748 31.823 -0.693 0.000 0.984 5 V HN 0.811 nan 8.190 nan 0.000 0.451 6 A N 5.610 128.354 122.820 -0.127 0.000 2.301 6 A HA 0.746 5.067 4.320 0.002 0.000 0.298 6 A C -0.750 176.748 177.584 -0.144 0.000 1.185 6 A CA -0.355 51.632 52.037 -0.083 0.000 0.830 6 A CB 0.719 19.666 19.000 -0.089 0.000 1.112 6 A HN 0.780 nan 8.150 nan 0.000 0.508 7 L N 2.587 123.715 121.223 -0.158 0.000 2.296 7 L HA 0.768 5.109 4.340 0.002 0.000 0.286 7 L C 0.121 176.911 176.870 -0.134 0.000 1.023 7 L CA 0.475 55.245 54.840 -0.117 0.000 0.812 7 L CB 1.693 43.702 42.059 -0.085 0.000 1.223 7 L HN 0.770 nan 8.230 nan 0.000 0.421 8 T N 2.746 117.247 114.554 -0.088 0.000 2.804 8 T HA 0.963 5.314 4.350 0.002 0.000 0.290 8 T C -0.777 173.900 174.700 -0.038 0.000 1.099 8 T CA -0.151 61.899 62.100 -0.084 0.000 1.011 8 T CB 1.571 70.380 68.868 -0.099 0.000 1.291 8 T HN 1.082 nan 8.240 nan 0.000 0.523 9 G N -0.534 108.246 108.800 -0.034 0.000 2.355 9 G HA2 0.510 4.471 3.960 0.002 0.000 0.296 9 G HA3 0.510 4.471 3.960 0.002 0.000 0.296 9 G C -0.365 174.524 174.900 -0.018 0.000 1.507 9 G CA -0.060 45.031 45.100 -0.015 0.000 0.823 9 G HN 0.920 nan 8.290 nan 0.000 0.569 10 G N -0.961 107.832 108.800 -0.011 0.000 2.580 10 G HA2 0.550 4.511 3.960 0.002 0.000 0.278 10 G HA3 0.550 4.511 3.960 0.002 0.000 0.278 10 G C 0.416 175.310 174.900 -0.010 0.000 1.212 10 G CA -0.505 44.588 45.100 -0.013 0.000 0.939 10 G HN 1.220 nan 8.290 nan 0.000 0.513 11 I N -0.087 120.475 120.570 -0.013 0.000 2.752 11 I HA 0.302 4.473 4.170 0.002 0.000 0.289 11 I C 1.403 177.518 176.117 -0.003 0.000 1.197 11 I CA 1.722 63.017 61.300 -0.009 0.000 1.432 11 I CB 0.421 38.412 38.000 -0.015 0.000 1.359 11 I HN 1.079 nan 8.210 nan 0.000 0.571 12 G N 3.824 112.626 108.800 0.003 0.000 2.159 12 G HA2 -0.324 3.637 3.960 0.002 0.000 0.256 12 G HA3 -0.324 3.637 3.960 0.002 0.000 0.256 12 G C 0.763 175.668 174.900 0.009 0.000 0.977 12 G CA 0.585 45.690 45.100 0.007 0.000 0.652 12 G HN 0.977 nan 8.290 nan 0.000 0.531 13 S N -0.500 115.204 115.700 0.008 0.000 2.528 13 S HA 0.428 4.899 4.470 0.002 0.000 0.219 13 S C 1.998 176.609 174.600 0.019 0.000 0.985 13 S CA 1.198 59.405 58.200 0.012 0.000 0.914 13 S CB 0.355 63.560 63.200 0.009 0.000 0.776 13 S HN 2.328 nan 8.310 nan 0.000 0.526 14 G N 1.773 110.584 108.800 0.019 0.000 2.165 14 G HA2 -0.251 3.710 3.960 0.002 0.000 0.226 14 G HA3 -0.251 3.710 3.960 0.002 0.000 0.226 14 G C 0.563 175.484 174.900 0.034 0.000 1.035 14 G CA 0.293 45.408 45.100 0.025 0.000 0.744 14 G HN 0.471 nan 8.290 nan 0.000 0.501 15 K N 0.002 120.418 120.400 0.027 0.000 2.059 15 K HA -0.143 4.178 4.320 0.002 0.000 0.212 15 K C 2.682 179.311 176.600 0.048 0.000 1.050 15 K CA 1.855 58.162 56.287 0.032 0.000 0.927 15 K CB -0.243 32.261 32.500 0.008 0.000 0.714 15 K HN 0.368 nan 8.250 nan 0.000 0.447 16 S N 0.096 115.820 115.700 0.039 0.000 2.368 16 S HA -0.120 4.352 4.470 0.002 0.000 0.225 16 S C 1.930 176.564 174.600 0.057 0.000 1.030 16 S CA 1.630 59.857 58.200 0.045 0.000 0.999 16 S CB -0.276 62.944 63.200 0.032 0.000 0.844 16 S HN 0.373 nan 8.310 nan 0.000 0.459 17 T N 1.892 116.476 114.554 0.050 0.000 2.684 17 T HA -0.094 4.257 4.350 0.002 0.000 0.267 17 T C 1.900 176.643 174.700 0.072 0.000 1.036 17 T CA 1.494 63.622 62.100 0.048 0.000 1.148 17 T CB -0.478 68.411 68.868 0.036 0.000 0.863 17 T HN 0.206 nan 8.240 nan 0.000 0.436 18 V N 1.641 121.617 119.914 0.102 0.000 2.307 18 V HA -0.134 3.987 4.120 0.002 0.000 0.245 18 V C 2.907 179.178 176.094 0.294 0.000 1.045 18 V CA 1.610 64.016 62.300 0.177 0.000 1.024 18 V CB -1.252 30.694 31.823 0.205 0.000 0.651 18 V HN 0.535 nan 8.190 nan 0.000 0.449 19 A N 0.568 123.523 122.820 0.226 0.000 1.940 19 A HA -0.242 4.079 4.320 0.002 0.000 0.219 19 A C 2.020 179.732 177.584 0.213 0.000 1.176 19 A CA 2.176 54.352 52.037 0.232 0.000 0.631 19 A CB -0.689 18.384 19.000 0.121 0.000 0.814 19 A HN 0.598 nan 8.150 nan 0.000 0.446 20 N N 0.377 119.156 118.700 0.132 0.000 2.244 20 N HA -0.032 4.709 4.740 0.002 0.000 0.183 20 N C 1.740 177.286 175.510 0.060 0.000 1.016 20 N CA 1.398 54.497 53.050 0.082 0.000 0.866 20 N CB -0.541 37.976 38.487 0.050 0.000 0.980 20 N HN 0.476 nan 8.380 nan 0.000 0.430 21 A N -0.109 122.741 122.820 0.050 0.000 1.969 21 A HA -0.019 4.302 4.320 0.002 0.000 0.218 21 A C 1.854 179.357 177.584 -0.135 0.000 1.169 21 A CA 0.769 52.770 52.037 -0.059 0.000 0.635 21 A CB -0.725 18.210 19.000 -0.108 0.000 0.810 21 A HN 0.171 nan 8.150 nan 0.000 0.445 22 F N 0.122 120.079 119.950 0.012 0.000 2.186 22 F HA -0.032 4.497 4.527 0.002 0.000 0.299 22 F C 2.735 178.503 175.800 -0.055 0.000 1.090 22 F CA 0.947 58.950 58.000 0.005 0.000 1.307 22 F CB -0.360 38.709 39.000 0.115 0.000 1.019 22 F HN 0.256 nan 8.300 nan 0.000 0.489 23 A N -0.240 122.667 122.820 0.144 0.000 1.902 23 A HA -0.277 4.045 4.320 0.002 0.000 0.217 23 A C 1.829 179.409 177.584 -0.007 0.000 1.181 23 A CA 2.060 54.129 52.037 0.054 0.000 0.623 23 A CB -1.138 17.892 19.000 0.049 0.000 0.818 23 A HN 0.402 nan 8.150 nan 0.000 0.443 24 D N -0.401 119.982 120.400 -0.027 0.000 2.221 24 D HA -0.114 4.527 4.640 0.002 0.000 0.204 24 D C 1.381 177.620 176.300 -0.102 0.000 0.982 24 D CA 0.981 54.945 54.000 -0.060 0.000 0.857 24 D CB -0.142 40.618 40.800 -0.067 0.000 0.934 24 D HN 0.440 nan 8.370 nan 0.000 0.475 25 L N -1.233 119.884 121.223 -0.177 0.000 2.653 25 L HA 0.337 4.678 4.340 0.002 0.000 0.231 25 L C 1.379 178.129 176.870 -0.199 0.000 1.153 25 L CA 0.333 55.000 54.840 -0.288 0.000 0.933 25 L CB 0.166 41.812 42.059 -0.687 0.000 1.175 25 L HN 0.312 nan 8.230 nan 0.000 0.473 26 G N 0.345 109.089 108.800 -0.093 0.000 2.144 26 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 26 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 26 G C 0.046 174.924 174.900 -0.037 0.000 0.988 26 G CA -0.631 44.447 45.100 -0.037 0.000 0.659 26 G HN 0.108 nan 8.290 nan 0.000 0.522 27 I N 1.241 121.784 120.570 -0.046 0.000 2.365 27 I HA 0.277 4.448 4.170 0.002 0.000 0.291 27 I C 0.392 176.486 176.117 -0.039 0.000 1.004 27 I CA -1.313 59.934 61.300 -0.088 0.000 1.311 27 I CB 0.784 38.730 38.000 -0.090 0.000 1.401 27 I HN 0.021 nan 8.210 nan 0.000 0.491 28 N N 4.688 123.353 118.700 -0.058 0.000 2.475 28 N HA 0.172 4.913 4.740 0.002 0.000 0.267 28 N C -0.563 174.947 175.510 -0.001 0.000 1.169 28 N CA 0.031 53.067 53.050 -0.023 0.000 0.947 28 N CB 0.839 39.306 38.487 -0.033 0.000 1.061 28 N HN 0.265 nan 8.380 nan 0.000 0.466 29 V N 4.174 124.104 119.914 0.026 0.000 2.394 29 V HA 0.396 4.517 4.120 0.002 0.000 0.282 29 V C 0.130 176.260 176.094 0.060 0.000 1.031 29 V CA -0.612 61.719 62.300 0.052 0.000 0.881 29 V CB 0.805 32.667 31.823 0.064 0.000 0.982 29 V HN 0.483 nan 8.190 nan 0.000 0.451 30 I N 4.390 125.019 120.570 0.098 0.000 2.362 30 I HA 0.391 4.562 4.170 0.002 0.000 0.289 30 I C -0.292 175.952 176.117 0.212 0.000 0.994 30 I CA 0.014 61.389 61.300 0.126 0.000 1.158 30 I CB 1.600 39.650 38.000 0.084 0.000 1.315 30 I HN 0.498 nan 8.210 nan 0.000 0.451 31 D N 5.330 125.817 120.400 0.145 0.000 2.414 31 D HA 0.400 5.041 4.640 0.002 0.000 0.232 31 D C 0.877 177.247 176.300 0.116 0.000 1.070 31 D CA -0.301 53.763 54.000 0.106 0.000 0.839 31 D CB 2.092 42.928 40.800 0.061 0.000 1.079 31 D HN 0.610 nan 8.370 nan 0.000 0.521 32 A N 4.135 127.020 122.820 0.108 0.000 1.948 32 A HA -0.227 4.094 4.320 0.002 0.000 0.220 32 A C 1.613 179.231 177.584 0.057 0.000 1.177 32 A CA 1.509 53.612 52.037 0.110 0.000 0.636 32 A CB -0.120 18.881 19.000 0.002 0.000 0.815 32 A HN 0.568 nan 8.150 nan 0.000 0.449 33 D N -0.263 120.153 120.400 0.028 0.000 2.178 33 D HA -0.063 4.578 4.640 0.002 0.000 0.202 33 D C 1.858 178.177 176.300 0.032 0.000 0.974 33 D CA 0.947 54.960 54.000 0.022 0.000 0.841 33 D CB -0.250 40.557 40.800 0.011 0.000 0.953 33 D HN 0.556 nan 8.370 nan 0.000 0.478 34 I N 0.672 121.266 120.570 0.040 0.000 2.286 34 I HA -0.181 3.990 4.170 0.002 0.000 0.245 34 I C 2.145 178.288 176.117 0.043 0.000 1.104 34 I CA 0.428 61.752 61.300 0.040 0.000 1.397 34 I CB -0.042 37.983 38.000 0.042 0.000 1.072 34 I HN -0.033 nan 8.210 nan 0.000 0.417 35 I N 1.460 122.063 120.570 0.056 0.000 2.208 35 I HA -0.277 3.894 4.170 0.002 0.000 0.245 35 I C 2.912 179.052 176.117 0.038 0.000 1.097 35 I CA 1.741 63.072 61.300 0.052 0.000 1.363 35 I CB -1.510 36.533 38.000 0.072 0.000 1.051 35 I HN 0.175 nan 8.210 nan 0.000 0.413 36 A N 0.796 123.639 122.820 0.038 0.000 1.940 36 A HA -0.207 4.114 4.320 0.002 0.000 0.219 36 A C 2.482 180.082 177.584 0.027 0.000 1.176 36 A CA 1.400 53.454 52.037 0.029 0.000 0.631 36 A CB -0.536 18.480 19.000 0.027 0.000 0.814 36 A HN 0.359 nan 8.150 nan 0.000 0.446 37 R N -0.863 119.654 120.500 0.028 0.000 2.073 37 R HA -0.103 4.238 4.340 0.002 0.000 0.229 37 R C 2.459 178.774 176.300 0.026 0.000 1.120 37 R CA 1.518 57.634 56.100 0.026 0.000 0.967 37 R CB -0.332 29.982 30.300 0.024 0.000 0.862 37 R HN 0.676 nan 8.270 nan 0.000 0.436 38 Q N 0.313 120.129 119.800 0.027 0.000 2.124 38 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 38 Q C 2.210 178.222 176.000 0.020 0.000 0.977 38 Q CA 1.838 57.656 55.803 0.025 0.000 0.850 38 Q CB -0.116 28.639 28.738 0.029 0.000 0.901 38 Q HN 0.335 nan 8.270 nan 0.000 0.429 39 V N -1.659 118.266 119.914 0.019 0.000 2.970 39 V HA -0.050 4.071 4.120 0.002 0.000 0.260 39 V C 1.664 177.773 176.094 0.025 0.000 1.100 39 V CA 1.151 63.460 62.300 0.014 0.000 1.122 39 V CB -0.445 31.381 31.823 0.006 0.000 0.721 39 V HN 0.284 nan 8.190 nan 0.000 0.483 40 V N -2.374 117.559 119.914 0.032 0.000 3.177 40 V HA 0.447 4.568 4.120 0.002 0.000 0.342 40 V C 0.622 176.740 176.094 0.039 0.000 1.379 40 V CA -0.615 61.711 62.300 0.043 0.000 1.191 40 V CB -0.960 30.892 31.823 0.048 0.000 1.167 40 V HN 0.516 nan 8.190 nan 0.000 0.471 41 E N 1.951 122.170 120.200 0.032 0.000 2.408 41 E HA 0.250 4.601 4.350 0.002 0.000 0.259 41 E C -2.339 174.280 176.600 0.031 0.000 1.110 41 E CA -1.642 54.775 56.400 0.028 0.000 0.929 41 E CB 0.366 30.079 29.700 0.023 0.000 0.971 41 E HN 0.321 nan 8.360 nan 0.000 0.438 42 P HA -0.075 nan 4.420 nan 0.000 0.264 42 P C 0.428 177.746 177.300 0.029 0.000 1.183 42 P CA 1.230 64.346 63.100 0.027 0.000 0.763 42 P CB 0.450 32.162 31.700 0.019 0.000 0.807 43 G N 1.627 110.449 108.800 0.036 0.000 2.284 43 G HA2 -0.242 3.719 3.960 0.002 0.000 0.247 43 G HA3 -0.242 3.719 3.960 0.002 0.000 0.247 43 G C 0.525 175.457 174.900 0.053 0.000 1.012 43 G CA 0.067 45.192 45.100 0.042 0.000 0.618 43 G HN 0.862 nan 8.290 nan 0.000 0.521 44 A N 1.364 124.214 122.820 0.050 0.000 2.425 44 A HA 0.622 4.943 4.320 0.002 0.000 0.242 44 A C 0.146 177.775 177.584 0.077 0.000 1.077 44 A CA 0.113 52.179 52.037 0.048 0.000 0.781 44 A CB 0.468 19.490 19.000 0.036 0.000 1.020 44 A HN 0.193 nan 8.150 nan 0.000 0.494 45 P HA -0.173 nan 4.420 nan 0.000 0.216 45 P C 1.490 178.842 177.300 0.088 0.000 1.153 45 P CA 2.082 65.218 63.100 0.060 0.000 0.848 45 P CB -0.051 31.653 31.700 0.006 0.000 0.787 46 A N -0.307 122.554 122.820 0.068 0.000 1.940 46 A HA -0.181 4.140 4.320 0.002 0.000 0.219 46 A C 2.249 179.923 177.584 0.149 0.000 1.176 46 A CA 1.521 53.609 52.037 0.084 0.000 0.631 46 A CB -1.602 17.430 19.000 0.053 0.000 0.814 46 A HN 0.145 nan 8.150 nan 0.000 0.446 47 L N -1.098 120.209 121.223 0.140 0.000 2.056 47 L HA -0.139 4.202 4.340 0.002 0.000 0.207 47 L C 2.442 179.432 176.870 0.202 0.000 1.078 47 L CA 2.323 57.253 54.840 0.150 0.000 0.749 47 L CB -0.744 41.376 42.059 0.101 0.000 0.901 47 L HN 0.620 nan 8.230 nan 0.000 0.433 48 H N -0.159 118.966 119.070 0.092 0.000 2.319 48 H HA -0.138 4.419 4.556 0.002 0.000 0.299 48 H C 1.979 177.387 175.328 0.132 0.000 1.092 48 H CA 1.747 57.851 56.048 0.092 0.000 1.302 48 H CB -0.094 29.709 29.762 0.067 0.000 1.373 48 H HN 0.397 nan 8.280 nan 0.000 0.497 49 A N 0.642 123.669 122.820 0.345 0.000 1.902 49 A HA -0.089 4.232 4.320 0.002 0.000 0.217 49 A C 2.913 180.768 177.584 0.451 0.000 1.181 49 A CA 1.451 53.691 52.037 0.337 0.000 0.623 49 A CB -0.795 18.348 19.000 0.238 0.000 0.818 49 A HN 0.441 nan 8.150 nan 0.000 0.443 50 I N -0.308 120.521 120.570 0.431 0.000 2.226 50 I HA -0.263 3.908 4.170 0.002 0.000 0.245 50 I C 2.941 179.308 176.117 0.416 0.000 1.100 50 I CA 1.057 62.672 61.300 0.524 0.000 1.374 50 I CB -0.229 38.011 38.000 0.400 0.000 1.057 50 I HN 0.346 nan 8.210 nan 0.000 0.413 51 A N 0.209 123.193 122.820 0.272 0.000 1.933 51 A HA -0.231 4.090 4.320 0.002 0.000 0.218 51 A C 1.953 179.626 177.584 0.149 0.000 1.175 51 A CA 1.977 54.120 52.037 0.178 0.000 0.628 51 A CB -0.536 18.517 19.000 0.089 0.000 0.814 51 A HN 0.349 nan 8.150 nan 0.000 0.444 52 D N -1.574 118.938 120.400 0.188 0.000 2.117 52 D HA -0.124 4.517 4.640 0.002 0.000 0.198 52 D C 1.762 178.081 176.300 0.032 0.000 0.982 52 D CA 1.764 55.845 54.000 0.135 0.000 0.828 52 D CB -0.388 40.539 40.800 0.212 0.000 0.967 52 D HN 0.734 nan 8.370 nan 0.000 0.464 53 H N -1.110 117.882 119.070 -0.130 0.000 2.372 53 H HA 0.020 4.577 4.556 0.002 0.000 0.301 53 H C 1.431 176.411 175.328 -0.580 0.000 1.065 53 H CA 1.318 57.045 56.048 -0.536 0.000 1.364 53 H CB -0.050 29.015 29.762 -1.162 0.000 1.406 53 H HN 0.007 nan 8.280 nan 0.000 0.521 54 F N -0.348 119.544 119.950 -0.098 0.000 2.714 54 F HA 0.349 4.876 4.527 0.001 0.000 0.294 54 F C 1.180 176.937 175.800 -0.073 0.000 1.120 54 F CA 0.788 58.726 58.000 -0.103 0.000 1.398 54 F CB 0.866 39.869 39.000 0.005 0.000 1.120 54 F HN 0.395 nan 8.300 nan 0.000 0.589 55 G N -0.201 108.660 108.800 0.103 0.000 2.539 55 G HA2 0.186 4.147 3.960 0.002 0.000 0.686 55 G HA3 0.186 4.147 3.960 0.002 0.000 0.686 55 G C 0.364 175.306 174.900 0.069 0.000 1.258 55 G CA -0.622 44.513 45.100 0.059 0.000 0.846 55 G HN 0.289 nan 8.290 nan 0.000 0.647 56 A N 0.514 123.355 122.820 0.036 0.000 2.168 56 A HA 0.077 4.398 4.320 0.002 0.000 0.215 56 A C 2.079 179.678 177.584 0.026 0.000 1.152 56 A CA 1.810 53.862 52.037 0.025 0.000 0.716 56 A CB -0.404 18.600 19.000 0.006 0.000 0.794 56 A HN 1.595 nan 8.150 nan 0.000 0.465 57 N N -0.454 118.263 118.700 0.029 0.000 2.571 57 N HA -0.073 4.668 4.740 0.002 0.000 0.189 57 N C 0.873 176.398 175.510 0.025 0.000 1.154 57 N CA 0.561 53.625 53.050 0.023 0.000 0.907 57 N CB -0.238 38.260 38.487 0.019 0.000 0.977 57 N HN 0.332 nan 8.380 nan 0.000 0.449 58 M N 0.209 119.834 119.600 0.042 0.000 2.561 58 M HA 0.217 4.698 4.480 0.002 0.000 0.238 58 M C -0.157 176.159 176.300 0.028 0.000 1.131 58 M CA 0.065 55.384 55.300 0.032 0.000 1.046 58 M CB 0.045 32.681 32.600 0.060 0.000 1.532 58 M HN -0.010 nan 8.290 nan 0.000 0.497 59 I N 0.404 120.990 120.570 0.026 0.000 2.355 59 I HA 0.404 4.575 4.170 0.002 0.000 0.288 59 I C 0.578 176.701 176.117 0.011 0.000 0.999 59 I CA -1.224 60.088 61.300 0.020 0.000 1.163 59 I CB 0.579 38.590 38.000 0.018 0.000 1.316 59 I HN -0.047 nan 8.210 nan 0.000 0.454 60 A N 4.750 127.575 122.820 0.008 0.000 2.409 60 A HA 0.482 4.803 4.320 0.002 0.000 0.246 60 A C 1.562 179.148 177.584 0.004 0.000 1.099 60 A CA 0.578 52.617 52.037 0.005 0.000 0.789 60 A CB 0.182 19.184 19.000 0.004 0.000 1.053 60 A HN 0.921 nan 8.150 nan 0.000 0.503 61 A N 0.413 123.234 122.820 0.002 0.000 1.917 61 A HA -0.207 4.114 4.320 0.002 0.000 0.219 61 A C 1.407 178.992 177.584 0.002 0.000 1.182 61 A CA 2.304 54.342 52.037 0.001 0.000 0.633 61 A CB -0.829 18.171 19.000 0.000 0.000 0.819 61 A HN 0.959 nan 8.150 nan 0.000 0.448 62 D N -2.109 118.292 120.400 0.003 0.000 2.324 62 D HA 0.297 4.938 4.640 0.002 0.000 0.235 62 D C 1.118 177.421 176.300 0.006 0.000 1.095 62 D CA 0.896 54.898 54.000 0.004 0.000 0.871 62 D CB -0.731 40.072 40.800 0.005 0.000 0.906 62 D HN 0.870 nan 8.370 nan 0.000 0.522 63 G N -0.003 108.801 108.800 0.006 0.000 2.179 63 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 63 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 63 G C 0.544 175.452 174.900 0.014 0.000 0.977 63 G CA 0.698 45.802 45.100 0.008 0.000 0.641 63 G HN 0.798 nan 8.290 nan 0.000 0.533 64 T N -1.430 113.132 114.554 0.013 0.000 2.816 64 T HA 0.655 5.006 4.350 0.002 0.000 0.282 64 T C 0.495 175.206 174.700 0.018 0.000 0.993 64 T CA -0.377 61.733 62.100 0.016 0.000 0.994 64 T CB 2.163 71.038 68.868 0.013 0.000 1.025 64 T HN 1.014 nan 8.240 nan 0.000 0.529 65 L N 1.808 123.044 121.223 0.021 0.000 2.410 65 L HA 0.189 4.530 4.340 0.002 0.000 0.273 65 L C 0.521 177.395 176.870 0.006 0.000 1.144 65 L CA 0.276 55.128 54.840 0.020 0.000 0.863 65 L CB 0.193 42.267 42.059 0.025 0.000 1.140 65 L HN 0.619 nan 8.230 nan 0.000 0.463 66 Q N 6.118 125.917 119.800 -0.000 0.000 2.513 66 Q HA 0.075 4.416 4.340 0.002 0.000 0.227 66 Q C 0.720 176.706 176.000 -0.023 0.000 1.257 66 Q CA -0.005 55.792 55.803 -0.010 0.000 0.915 66 Q CB 0.195 28.927 28.738 -0.011 0.000 1.507 66 Q HN 0.699 nan 8.270 nan 0.000 0.543 67 R N 1.107 121.598 120.500 -0.016 0.000 2.075 67 R HA -0.129 4.212 4.340 0.002 0.000 0.232 67 R C 2.190 178.474 176.300 -0.027 0.000 1.126 67 R CA 1.115 57.203 56.100 -0.020 0.000 0.963 67 R CB -0.005 30.292 30.300 -0.006 0.000 0.858 67 R HN 0.426 nan 8.270 nan 0.000 0.435 68 R N 0.886 121.373 120.500 -0.022 0.000 2.081 68 R HA -0.102 4.239 4.340 0.002 0.000 0.235 68 R C 2.128 178.408 176.300 -0.033 0.000 1.131 68 R CA 1.567 57.653 56.100 -0.024 0.000 0.960 68 R CB -0.231 30.056 30.300 -0.022 0.000 0.856 68 R HN 0.198 nan 8.270 nan 0.000 0.436 69 A N 1.370 124.168 122.820 -0.036 0.000 1.877 69 A HA -0.161 4.160 4.320 0.002 0.000 0.216 69 A C 2.082 179.624 177.584 -0.071 0.000 1.186 69 A CA 1.294 53.306 52.037 -0.041 0.000 0.620 69 A CB -0.667 18.313 19.000 -0.033 0.000 0.822 69 A HN 0.405 nan 8.150 nan 0.000 0.443 70 L N 0.010 121.166 121.223 -0.111 0.000 2.012 70 L HA -0.172 4.169 4.340 0.002 0.000 0.210 70 L C 2.491 179.276 176.870 -0.141 0.000 1.073 70 L CA 2.590 57.299 54.840 -0.217 0.000 0.748 70 L CB -0.602 41.317 42.059 -0.233 0.000 0.891 70 L HN 0.487 nan 8.230 nan 0.000 0.431 71 R N -0.524 119.941 120.500 -0.058 0.000 2.091 71 R HA -0.209 4.132 4.340 0.002 0.000 0.238 71 R C 2.256 178.588 176.300 0.053 0.000 1.136 71 R CA 1.976 58.082 56.100 0.009 0.000 0.959 71 R CB -0.306 30.003 30.300 0.017 0.000 0.856 71 R HN 0.534 nan 8.270 nan 0.000 0.437 72 E N -0.273 119.934 120.200 0.012 0.000 2.110 72 E HA -0.203 4.148 4.350 0.002 0.000 0.193 72 E C 2.202 178.854 176.600 0.086 0.000 0.988 72 E CA 1.068 57.483 56.400 0.025 0.000 0.804 72 E CB 0.027 29.716 29.700 -0.019 0.000 0.745 72 E HN 0.272 nan 8.360 nan 0.000 0.458 73 R N 0.603 121.127 120.500 0.039 0.000 2.075 73 R HA -0.079 4.262 4.340 0.002 0.000 0.232 73 R C 2.454 178.828 176.300 0.123 0.000 1.126 73 R CA 1.316 57.455 56.100 0.064 0.000 0.963 73 R CB -0.181 30.123 30.300 0.007 0.000 0.858 73 R HN 0.306 nan 8.270 nan 0.000 0.435 74 I N -2.063 118.567 120.570 0.099 0.000 3.564 74 I HA -0.019 4.152 4.170 0.002 0.000 0.294 74 I C 1.697 177.902 176.117 0.145 0.000 1.289 74 I CA 0.472 61.860 61.300 0.148 0.000 1.325 74 I CB -0.321 37.757 38.000 0.130 0.000 1.039 74 I HN 0.019 nan 8.210 nan 0.000 0.474 75 F N 3.166 123.139 119.950 0.038 0.000 2.102 75 F HA -0.040 4.488 4.527 0.002 0.000 0.298 75 F C 2.249 178.072 175.800 0.038 0.000 1.105 75 F CA 1.772 59.792 58.000 0.033 0.000 1.239 75 F CB 0.047 39.060 39.000 0.022 0.000 0.991 75 F HN 0.096 nan 8.300 nan 0.000 0.474 76 A N -0.357 122.414 122.820 -0.083 0.000 2.370 76 A HA 0.183 4.504 4.320 0.002 0.000 0.238 76 A C 0.079 177.616 177.584 -0.079 0.000 1.289 76 A CA 0.070 52.004 52.037 -0.172 0.000 0.885 76 A CB -0.756 18.264 19.000 0.035 0.000 0.961 76 A HN 0.393 nan 8.150 nan 0.000 0.499 77 N N -0.153 118.524 118.700 -0.038 0.000 2.640 77 N HA 0.290 5.031 4.740 0.002 0.000 0.262 77 N C -2.582 172.947 175.510 0.033 0.000 1.174 77 N CA -1.753 51.306 53.050 0.014 0.000 0.791 77 N CB 1.665 40.192 38.487 0.066 0.000 1.279 77 N HN -0.161 nan 8.380 nan 0.000 0.535 78 P HA -0.146 nan 4.420 nan 0.000 0.216 78 P C 0.897 178.237 177.300 0.067 0.000 1.150 78 P CA 1.262 64.374 63.100 0.019 0.000 0.843 78 P CB 0.564 32.261 31.700 -0.004 0.000 0.787 79 E N -0.148 120.094 120.200 0.071 0.000 2.085 79 E HA -0.211 4.140 4.350 0.002 0.000 0.194 79 E C 1.913 178.618 176.600 0.176 0.000 0.994 79 E CA 1.034 57.495 56.400 0.101 0.000 0.801 79 E CB -0.396 29.349 29.700 0.076 0.000 0.743 79 E HN 0.397 nan 8.360 nan 0.000 0.453 80 E N 0.825 121.142 120.200 0.195 0.000 2.107 80 E HA -0.135 4.216 4.350 0.002 0.000 0.191 80 E C 1.995 178.831 176.600 0.393 0.000 0.982 80 E CA 0.562 57.157 56.400 0.324 0.000 0.809 80 E CB -0.140 29.777 29.700 0.362 0.000 0.756 80 E HN 0.189 nan 8.360 nan 0.000 0.459 81 K N 0.828 121.379 120.400 0.250 0.000 2.057 81 K HA -0.133 4.188 4.320 0.002 0.000 0.207 81 K C 1.753 178.460 176.600 0.179 0.000 1.049 81 K CA 1.140 57.544 56.287 0.195 0.000 0.931 81 K CB 0.090 32.656 32.500 0.110 0.000 0.714 81 K HN -0.011 nan 8.250 nan 0.000 0.440 82 N N -0.030 118.763 118.700 0.156 0.000 2.188 82 N HA -0.177 4.564 4.740 0.002 0.000 0.184 82 N C 1.413 176.996 175.510 0.121 0.000 1.018 82 N CA 1.122 54.236 53.050 0.106 0.000 0.858 82 N CB -0.389 38.145 38.487 0.078 0.000 0.989 82 N HN 0.360 nan 8.380 nan 0.000 0.426 83 W N 1.854 123.162 121.300 0.014 0.000 2.335 83 W HA -0.137 4.524 4.660 0.002 0.000 0.311 83 W C 2.186 178.693 176.519 -0.021 0.000 1.213 83 W CA 0.895 58.209 57.345 -0.052 0.000 1.274 83 W CB -0.555 28.812 29.460 -0.155 0.000 1.148 83 W HN 0.019 nan 8.180 nan 0.000 0.498 84 L N 1.787 123.253 121.223 0.404 0.000 2.012 84 L HA -0.290 4.051 4.340 0.002 0.000 0.210 84 L C 2.051 178.926 176.870 0.008 0.000 1.073 84 L CA 2.304 57.309 54.840 0.275 0.000 0.748 84 L CB -1.268 41.012 42.059 0.368 0.000 0.891 84 L HN 0.001 nan 8.230 nan 0.000 0.431 85 N N -0.080 118.637 118.700 0.028 0.000 2.166 85 N HA -0.132 4.609 4.740 0.002 0.000 0.186 85 N C 1.787 177.266 175.510 -0.053 0.000 1.019 85 N CA 1.499 54.552 53.050 0.005 0.000 0.856 85 N CB -0.413 38.089 38.487 0.026 0.000 0.993 85 N HN 0.536 nan 8.380 nan 0.000 0.426 86 A N 0.851 123.577 122.820 -0.158 0.000 1.969 86 A HA -0.045 4.276 4.320 0.002 0.000 0.218 86 A C 2.231 179.654 177.584 -0.269 0.000 1.169 86 A CA 0.710 52.620 52.037 -0.212 0.000 0.635 86 A CB -0.512 18.331 19.000 -0.261 0.000 0.810 86 A HN 0.230 nan 8.150 nan 0.000 0.445 87 L N -0.335 120.622 121.223 -0.444 0.000 2.027 87 L HA -0.056 4.285 4.340 0.002 0.000 0.206 87 L C 2.185 178.945 176.870 -0.183 0.000 1.074 87 L CA 1.775 56.359 54.840 -0.428 0.000 0.745 87 L CB -0.386 41.273 42.059 -0.666 0.000 0.898 87 L HN 0.371 nan 8.230 nan 0.000 0.433 88 L N -1.364 119.794 121.223 -0.108 0.000 2.179 88 L HA -0.147 4.194 4.340 0.002 0.000 0.208 88 L C 2.606 179.469 176.870 -0.013 0.000 1.096 88 L CA 0.847 55.664 54.840 -0.037 0.000 0.779 88 L CB -0.957 41.100 42.059 -0.003 0.000 0.922 88 L HN 0.477 nan 8.230 nan 0.000 0.443 89 H N 1.824 120.849 119.070 -0.075 0.000 2.252 89 H HA -0.168 4.389 4.556 0.002 0.000 0.292 89 H C -0.597 174.703 175.328 -0.046 0.000 1.082 89 H CA 2.632 58.649 56.048 -0.053 0.000 1.229 89 H CB -1.025 28.699 29.762 -0.062 0.000 1.353 89 H HN 0.162 nan 8.280 nan 0.000 0.488 90 P HA -0.087 nan 4.420 nan 0.000 0.221 90 P C 1.981 179.243 177.300 -0.063 0.000 1.150 90 P CA 0.987 64.081 63.100 -0.011 0.000 0.800 90 P CB -0.127 31.582 31.700 0.015 0.000 0.787 91 L N -0.984 120.204 121.223 -0.058 0.000 2.109 91 L HA -0.072 4.269 4.340 0.002 0.000 0.207 91 L C 2.784 179.619 176.870 -0.058 0.000 1.086 91 L CA 1.104 55.912 54.840 -0.053 0.000 0.760 91 L CB -0.730 41.305 42.059 -0.040 0.000 0.910 91 L HN -0.153 nan 8.230 nan 0.000 0.437 92 I N -0.409 120.117 120.570 -0.073 0.000 2.315 92 I HA -0.293 3.878 4.170 0.002 0.000 0.248 92 I C 2.744 178.808 176.117 -0.087 0.000 1.117 92 I CA 1.173 62.436 61.300 -0.062 0.000 1.404 92 I CB -0.201 37.766 38.000 -0.056 0.000 1.071 92 I HN 0.371 nan 8.210 nan 0.000 0.419 93 Q N 0.828 120.536 119.800 -0.153 0.000 2.050 93 Q HA -0.273 4.069 4.340 0.002 0.000 0.202 93 Q C 2.220 178.151 176.000 -0.114 0.000 0.980 93 Q CA 1.690 57.397 55.803 -0.160 0.000 0.840 93 Q CB -0.007 28.611 28.738 -0.201 0.000 0.898 93 Q HN 0.525 nan 8.270 nan 0.000 0.424 94 Q N -0.026 119.724 119.800 -0.083 0.000 2.030 94 Q HA -0.249 4.092 4.340 0.002 0.000 0.204 94 Q C 2.038 178.019 176.000 -0.031 0.000 0.986 94 Q CA 1.742 57.512 55.803 -0.056 0.000 0.843 94 Q CB -0.100 28.607 28.738 -0.053 0.000 0.904 94 Q HN 0.298 nan 8.270 nan 0.000 0.420 95 E N -0.028 120.155 120.200 -0.028 0.000 2.110 95 E HA -0.135 4.216 4.350 0.002 0.000 0.193 95 E C 1.846 178.457 176.600 0.018 0.000 0.988 95 E CA 1.748 58.156 56.400 0.013 0.000 0.804 95 E CB -0.193 29.511 29.700 0.005 0.000 0.745 95 E HN 0.241 nan 8.360 nan 0.000 0.458 96 T N 1.078 115.604 114.554 -0.048 0.000 2.652 96 T HA -0.159 4.192 4.350 0.002 0.000 0.267 96 T C 1.642 176.243 174.700 -0.166 0.000 1.039 96 T CA 1.453 63.479 62.100 -0.124 0.000 1.153 96 T CB -0.257 68.483 68.868 -0.213 0.000 0.863 96 T HN 0.167 nan 8.240 nan 0.000 0.428 97 Q N 0.545 120.254 119.800 -0.153 0.000 2.152 97 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 97 Q C 2.087 178.053 176.000 -0.056 0.000 0.985 97 Q CA 1.415 57.141 55.803 -0.128 0.000 0.863 97 Q CB -0.753 27.926 28.738 -0.097 0.000 0.904 97 Q HN 0.724 nan 8.270 nan 0.000 0.422 98 H N 0.748 119.763 119.070 -0.091 0.000 2.321 98 H HA -0.090 4.467 4.556 0.002 0.000 0.300 98 H C 1.655 176.948 175.328 -0.059 0.000 1.087 98 H CA 1.611 57.622 56.048 -0.063 0.000 1.319 98 H CB 0.449 30.183 29.762 -0.048 0.000 1.379 98 H HN 0.353 nan 8.280 nan 0.000 0.501 99 Q N 0.032 119.749 119.800 -0.137 0.000 2.172 99 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 99 Q C 2.620 178.524 176.000 -0.161 0.000 0.964 99 Q CA 0.923 56.622 55.803 -0.172 0.000 0.855 99 Q CB 0.271 28.975 28.738 -0.058 0.000 0.918 99 Q HN 0.539 nan 8.270 nan 0.000 0.444 100 I N 0.711 121.186 120.570 -0.158 0.000 2.286 100 I HA -0.259 3.912 4.170 0.002 0.000 0.248 100 I C 2.161 178.205 176.117 -0.121 0.000 1.115 100 I CA 0.840 62.052 61.300 -0.147 0.000 1.392 100 I CB -0.072 37.813 38.000 -0.192 0.000 1.065 100 I HN 0.182 nan 8.210 nan 0.000 0.418 101 Q N 0.261 119.976 119.800 -0.141 0.000 2.297 101 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 101 Q C 2.055 177.973 176.000 -0.137 0.000 0.962 101 Q CA 1.059 56.791 55.803 -0.119 0.000 0.879 101 Q CB -0.135 28.540 28.738 -0.105 0.000 0.947 101 Q HN 0.527 nan 8.270 nan 0.000 0.462 102 Q N -0.524 119.155 119.800 -0.202 0.000 2.389 102 Q HA 0.177 4.518 4.340 0.002 0.000 0.204 102 Q C 0.225 176.165 176.000 -0.100 0.000 0.944 102 Q CA 0.267 55.967 55.803 -0.173 0.000 0.908 102 Q CB 0.112 28.703 28.738 -0.245 0.000 1.002 102 Q HN 0.171 nan 8.270 nan 0.000 0.493 103 A N 1.382 124.150 122.820 -0.086 0.000 2.425 103 A HA 0.259 4.580 4.320 0.002 0.000 0.249 103 A C 1.015 178.579 177.584 -0.035 0.000 1.084 103 A CA 0.275 52.279 52.037 -0.055 0.000 0.781 103 A CB 0.269 19.238 19.000 -0.052 0.000 1.019 103 A HN 0.286 nan 8.150 nan 0.000 0.490 104 T N -1.114 113.424 114.554 -0.026 0.000 3.040 104 T HA 0.220 4.571 4.350 0.002 0.000 0.266 104 T C 0.729 175.425 174.700 -0.006 0.000 1.005 104 T CA 0.416 62.510 62.100 -0.011 0.000 0.906 104 T CB -0.711 68.151 68.868 -0.009 0.000 1.082 104 T HN 0.929 nan 8.240 nan 0.000 0.531 105 S N 2.209 117.896 115.700 -0.022 0.000 2.589 105 S HA 0.286 4.757 4.470 0.002 0.000 0.265 105 S C -1.602 172.988 174.600 -0.017 0.000 1.342 105 S CA -0.870 57.309 58.200 -0.036 0.000 1.005 105 S CB 0.528 63.673 63.200 -0.091 0.000 0.909 105 S HN 0.022 nan 8.310 nan 0.000 0.555 106 P HA 0.102 nan 4.420 nan 0.000 0.220 106 P C -0.280 177.133 177.300 0.188 0.000 1.148 106 P CA 1.086 64.239 63.100 0.088 0.000 0.803 106 P CB -0.221 31.552 31.700 0.121 0.000 0.782 107 Y N -3.512 116.854 120.300 0.111 0.000 2.670 107 Y HA 0.586 5.137 4.550 0.002 0.000 0.334 107 Y C -1.022 174.920 175.900 0.069 0.000 1.185 107 Y CA -2.095 56.067 58.100 0.103 0.000 1.053 107 Y CB 0.754 39.308 38.460 0.157 0.000 1.298 107 Y HN -0.269 nan 8.280 nan 0.000 0.459 108 V N 0.685 120.696 119.914 0.162 0.000 2.667 108 V HA 0.736 4.857 4.120 0.002 0.000 0.308 108 V C -1.186 174.985 176.094 0.128 0.000 1.048 108 V CA -0.993 61.336 62.300 0.048 0.000 0.928 108 V CB 1.591 33.413 31.823 -0.003 0.000 1.004 108 V HN 0.886 nan 8.190 nan 0.000 0.444 109 L N 4.736 125.998 121.223 0.065 0.000 2.265 109 L HA 0.599 4.940 4.340 0.002 0.000 0.289 109 L C -1.088 175.850 176.870 0.114 0.000 1.033 109 L CA -0.201 54.660 54.840 0.034 0.000 0.814 109 L CB 1.142 43.162 42.059 -0.065 0.000 1.203 109 L HN 0.945 nan 8.230 nan 0.000 0.423 110 W N 7.096 128.334 121.300 -0.104 0.000 2.278 110 W HA 0.528 5.188 4.660 0.001 0.000 0.317 110 W C -1.263 175.213 176.519 -0.073 0.000 1.030 110 W CA -1.192 56.103 57.345 -0.083 0.000 1.334 110 W CB 0.995 30.395 29.460 -0.099 0.000 1.215 110 W HN 0.222 nan 8.180 nan 0.000 0.405 111 V N 7.768 127.655 119.914 -0.045 0.000 2.408 111 V HA 0.283 4.404 4.120 0.002 0.000 0.267 111 V C -0.177 175.705 176.094 -0.354 0.000 1.047 111 V CA -0.638 61.560 62.300 -0.171 0.000 0.937 111 V CB 0.793 32.587 31.823 -0.049 0.000 0.999 111 V HN 0.240 nan 8.190 nan 0.000 0.472 112 V N 7.463 127.110 119.914 -0.445 0.000 2.443 112 V HA 0.243 4.364 4.120 0.002 0.000 0.272 112 V C -1.750 174.177 176.094 -0.278 0.000 1.002 112 V CA -1.103 60.895 62.300 -0.503 0.000 0.840 112 V CB 1.450 32.724 31.823 -0.915 0.000 1.042 112 V HN 0.616 nan 8.190 nan 0.000 0.446 113 P HA -0.107 nan 4.420 nan 0.000 0.216 113 P C 1.120 178.364 177.300 -0.094 0.000 1.153 113 P CA 1.378 64.416 63.100 -0.103 0.000 0.858 113 P CB 0.285 31.945 31.700 -0.066 0.000 0.789 114 L N -1.524 119.636 121.223 -0.106 0.000 2.783 114 L HA 0.119 4.460 4.340 0.002 0.000 0.236 114 L C 1.785 178.599 176.870 -0.094 0.000 1.225 114 L CA -0.301 54.494 54.840 -0.076 0.000 1.026 114 L CB -0.522 41.504 42.059 -0.053 0.000 1.314 114 L HN -0.037 nan 8.230 nan 0.000 0.489 115 L N -0.199 120.946 121.223 -0.130 0.000 2.012 115 L HA -0.202 4.139 4.340 0.002 0.000 0.210 115 L C 2.264 179.147 176.870 0.022 0.000 1.073 115 L CA 1.880 56.641 54.840 -0.131 0.000 0.748 115 L CB -0.097 41.877 42.059 -0.142 0.000 0.891 115 L HN 0.084 nan 8.230 nan 0.000 0.431 116 V N -0.845 119.124 119.914 0.091 0.000 2.407 116 V HA -0.197 3.924 4.120 0.002 0.000 0.245 116 V C 2.412 178.595 176.094 0.148 0.000 1.041 116 V CA 1.600 64.038 62.300 0.230 0.000 1.040 116 V CB -0.500 31.394 31.823 0.117 0.000 0.671 116 V HN 0.420 nan 8.190 nan 0.000 0.455 117 E N 0.681 120.912 120.200 0.051 0.000 2.118 117 E HA -0.174 4.177 4.350 0.002 0.000 0.195 117 E C 1.669 178.269 176.600 0.000 0.000 0.992 117 E CA 1.559 57.974 56.400 0.024 0.000 0.804 117 E CB -0.286 29.417 29.700 0.005 0.000 0.741 117 E HN 0.678 nan 8.360 nan 0.000 0.458 118 N N -0.468 118.212 118.700 -0.033 0.000 2.270 118 N HA 0.088 4.829 4.740 0.002 0.000 0.198 118 N C -0.643 174.788 175.510 -0.133 0.000 1.117 118 N CA 0.149 53.169 53.050 -0.051 0.000 0.845 118 N CB 0.563 39.035 38.487 -0.026 0.000 0.980 118 N HN -0.127 nan 8.380 nan 0.000 0.486 119 S N 0.289 115.846 115.700 -0.237 0.000 3.641 119 S HA -0.145 4.326 4.470 0.002 0.000 0.346 119 S C 0.817 174.959 174.600 -0.764 0.000 1.074 119 S CA 0.183 57.989 58.200 -0.657 0.000 1.026 119 S CB -1.640 61.345 63.200 -0.359 0.000 0.908 119 S HN 0.403 nan 8.310 nan 0.000 0.479 120 L N -0.118 120.804 121.223 -0.502 0.000 2.558 120 L HA 0.049 4.390 4.340 0.002 0.000 0.225 120 L C 1.970 178.729 176.870 -0.185 0.000 1.128 120 L CA 0.561 55.257 54.840 -0.240 0.000 0.868 120 L CB -0.306 41.672 42.059 -0.136 0.000 1.006 120 L HN 0.729 nan 8.230 nan 0.000 0.454 121 Y N -1.028 119.261 120.300 -0.018 0.000 2.384 121 Y HA -0.176 4.375 4.550 0.001 0.000 0.289 121 Y C 2.045 177.957 175.900 0.020 0.000 1.152 121 Y CA 0.427 58.518 58.100 -0.016 0.000 1.258 121 Y CB -1.090 37.349 38.460 -0.036 0.000 0.979 121 Y HN 0.008 nan 8.280 nan 0.000 0.549 122 K N 0.428 120.770 120.400 -0.097 0.000 2.280 122 K HA -0.081 4.240 4.320 0.002 0.000 0.202 122 K C 1.270 177.892 176.600 0.037 0.000 1.047 122 K CA 1.034 57.331 56.287 0.016 0.000 0.942 122 K CB -0.020 32.442 32.500 -0.063 0.000 0.739 122 K HN 0.152 nan 8.250 nan 0.000 0.457 123 K N -0.044 120.397 120.400 0.068 0.000 2.372 123 K HA 0.208 4.529 4.320 0.002 0.000 0.200 123 K C 0.018 176.666 176.600 0.080 0.000 1.022 123 K CA 0.026 56.357 56.287 0.074 0.000 1.125 123 K CB 0.992 33.559 32.500 0.111 0.000 0.855 123 K HN 0.042 nan 8.250 nan 0.000 0.524 124 A N 0.674 123.551 122.820 0.094 0.000 2.324 124 A HA 0.409 4.730 4.320 0.002 0.000 0.330 124 A C 0.376 177.883 177.584 -0.128 0.000 1.165 124 A CA -0.608 51.436 52.037 0.013 0.000 0.813 124 A CB 0.551 19.591 19.000 0.067 0.000 1.197 124 A HN 0.164 nan 8.150 nan 0.000 0.484 125 N N -0.275 118.219 118.700 -0.343 0.000 2.354 125 N HA 0.085 4.826 4.740 0.002 0.000 0.179 125 N C 0.404 175.707 175.510 -0.346 0.000 1.021 125 N CA 0.827 53.606 53.050 -0.452 0.000 0.887 125 N CB 0.129 37.982 38.487 -1.055 0.000 0.974 125 N HN 0.623 nan 8.380 nan 0.000 0.437 126 R N -0.028 120.257 120.500 -0.358 0.000 2.566 126 R HA 0.405 4.746 4.340 0.002 0.000 0.271 126 R C -2.201 173.984 176.300 -0.193 0.000 1.071 126 R CA -0.452 55.502 56.100 -0.244 0.000 0.915 126 R CB 1.411 31.508 30.300 -0.338 0.000 1.228 126 R HN -0.232 nan 8.270 nan 0.000 0.449 127 V N 5.152 125.010 119.914 -0.093 0.000 2.384 127 V HA 0.495 4.616 4.120 0.002 0.000 0.287 127 V C -0.949 175.132 176.094 -0.021 0.000 1.020 127 V CA -0.817 61.447 62.300 -0.061 0.000 0.850 127 V CB 1.407 33.213 31.823 -0.029 0.000 0.987 127 V HN 0.622 nan 8.190 nan 0.000 0.436 128 L N 6.881 128.090 121.223 -0.023 0.000 2.305 128 L HA 0.692 5.033 4.340 0.002 0.000 0.284 128 L C -0.474 176.411 176.870 0.025 0.000 1.013 128 L CA 0.014 54.885 54.840 0.051 0.000 0.819 128 L CB 1.727 43.843 42.059 0.094 0.000 1.227 128 L HN 0.421 nan 8.230 nan 0.000 0.417 129 V N 5.865 125.801 119.914 0.037 0.000 2.398 129 V HA 0.382 4.503 4.120 0.002 0.000 0.286 129 V C -0.248 175.872 176.094 0.044 0.000 1.026 129 V CA -0.710 61.603 62.300 0.022 0.000 0.868 129 V CB 1.844 33.670 31.823 0.005 0.000 0.982 129 V HN 0.587 nan 8.190 nan 0.000 0.443 130 V N 5.042 124.979 119.914 0.038 0.000 2.385 130 V HA 0.429 4.550 4.120 0.002 0.000 0.269 130 V C -0.446 175.665 176.094 0.028 0.000 1.043 130 V CA 0.038 62.366 62.300 0.047 0.000 0.906 130 V CB 1.424 33.280 31.823 0.055 0.000 0.995 130 V HN 1.031 nan 8.190 nan 0.000 0.467 131 D N 4.807 125.224 120.400 0.029 0.000 2.256 131 D HA 0.687 5.328 4.640 0.002 0.000 0.246 131 D C -0.629 175.681 176.300 0.016 0.000 1.042 131 D CA -0.143 53.867 54.000 0.018 0.000 0.841 131 D CB 2.069 42.879 40.800 0.016 0.000 1.223 131 D HN 0.638 nan 8.370 nan 0.000 0.470 132 V N 0.467 120.387 119.914 0.011 0.000 3.188 132 V HA 0.718 4.839 4.120 0.002 0.000 0.305 132 V C -0.162 175.935 176.094 0.006 0.000 1.232 132 V CA -0.915 61.391 62.300 0.009 0.000 1.043 132 V CB 1.095 32.924 31.823 0.010 0.000 1.068 132 V HN 0.655 nan 8.190 nan 0.000 0.439 133 S N 0.517 116.221 115.700 0.005 0.000 2.576 133 S HA 0.406 4.877 4.470 0.002 0.000 0.276 133 S C -1.651 172.950 174.600 0.003 0.000 1.339 133 S CA -0.289 57.913 58.200 0.004 0.000 1.039 133 S CB 0.819 64.022 63.200 0.004 0.000 0.902 133 S HN 0.726 nan 8.310 nan 0.000 0.516 134 P HA -0.160 nan 4.420 nan 0.000 0.217 134 P C 1.500 178.801 177.300 0.002 0.000 1.151 134 P CA 1.362 64.462 63.100 0.001 0.000 0.849 134 P CB 0.058 31.758 31.700 -0.000 0.000 0.787 135 E N -0.758 119.444 120.200 0.003 0.000 2.070 135 E HA -0.168 4.183 4.350 0.002 0.000 0.197 135 E C 1.866 178.469 176.600 0.006 0.000 1.004 135 E CA 1.998 58.401 56.400 0.005 0.000 0.805 135 E CB -1.317 28.386 29.700 0.004 0.000 0.744 135 E HN 0.129 nan 8.360 nan 0.000 0.451 136 T N 0.855 115.412 114.554 0.006 0.000 2.708 136 T HA -0.175 4.176 4.350 0.002 0.000 0.266 136 T C 1.783 176.488 174.700 0.007 0.000 1.037 136 T CA 1.521 63.626 62.100 0.007 0.000 1.146 136 T CB -0.251 68.622 68.868 0.007 0.000 0.865 136 T HN 0.298 nan 8.240 nan 0.000 0.435 137 Q N 0.410 120.213 119.800 0.005 0.000 2.077 137 Q HA -0.116 4.225 4.340 0.002 0.000 0.206 137 Q C 2.423 178.427 176.000 0.006 0.000 0.989 137 Q CA 1.405 57.211 55.803 0.004 0.000 0.853 137 Q CB -0.501 28.237 28.738 -0.000 0.000 0.907 137 Q HN 0.486 nan 8.270 nan 0.000 0.418 138 L N 0.388 121.615 121.223 0.006 0.000 1.988 138 L HA -0.208 4.133 4.340 0.002 0.000 0.207 138 L C 2.430 179.308 176.870 0.014 0.000 1.071 138 L CA 1.388 56.233 54.840 0.009 0.000 0.744 138 L CB -0.377 41.687 42.059 0.008 0.000 0.893 138 L HN 0.119 nan 8.230 nan 0.000 0.433 139 K N -0.383 120.023 120.400 0.011 0.000 2.097 139 K HA -0.126 4.195 4.320 0.002 0.000 0.206 139 K C 2.292 178.900 176.600 0.013 0.000 1.049 139 K CA 1.199 57.493 56.287 0.012 0.000 0.933 139 K CB -0.047 32.459 32.500 0.009 0.000 0.717 139 K HN 0.235 nan 8.250 nan 0.000 0.442 140 R N -0.173 120.335 120.500 0.013 0.000 2.093 140 R HA -0.017 4.324 4.340 0.002 0.000 0.224 140 R C 2.169 178.479 176.300 0.017 0.000 1.101 140 R CA 1.401 57.509 56.100 0.013 0.000 0.979 140 R CB -0.294 30.013 30.300 0.012 0.000 0.877 140 R HN 0.172 nan 8.270 nan 0.000 0.441 141 T N 1.299 115.865 114.554 0.019 0.000 2.951 141 T HA -0.053 4.298 4.350 0.002 0.000 0.268 141 T C 1.870 176.592 174.700 0.036 0.000 1.073 141 T CA 1.055 63.171 62.100 0.027 0.000 1.134 141 T CB -0.004 68.878 68.868 0.024 0.000 0.884 141 T HN 0.130 nan 8.240 nan 0.000 0.479 142 M N 0.693 120.312 119.600 0.032 0.000 2.098 142 M HA -0.054 4.427 4.480 0.002 0.000 0.262 142 M C 2.706 179.020 176.300 0.023 0.000 1.072 142 M CA 1.437 56.757 55.300 0.032 0.000 1.133 142 M CB -0.332 32.283 32.600 0.027 0.000 1.344 142 M HN 0.106 nan 8.290 nan 0.000 0.414 143 Q N -0.102 119.709 119.800 0.018 0.000 2.181 143 Q HA -0.215 4.126 4.340 0.002 0.000 0.205 143 Q C 2.127 178.135 176.000 0.013 0.000 0.980 143 Q CA 1.515 57.326 55.803 0.013 0.000 0.862 143 Q CB -0.008 28.737 28.738 0.011 0.000 0.905 143 Q HN 0.425 nan 8.270 nan 0.000 0.429 144 R N 0.236 120.746 120.500 0.016 0.000 2.048 144 R HA -0.077 4.264 4.340 0.002 0.000 0.221 144 R C 0.935 177.245 176.300 0.016 0.000 1.174 144 R CA 1.613 57.722 56.100 0.015 0.000 0.971 144 R CB -0.067 30.243 30.300 0.017 0.000 0.863 144 R HN 0.099 nan 8.270 nan 0.000 0.439 145 D N 0.904 121.319 120.400 0.024 0.000 2.371 145 D HA -0.081 4.560 4.640 0.002 0.000 0.221 145 D C -0.167 176.142 176.300 0.015 0.000 0.986 145 D CA 0.821 54.836 54.000 0.026 0.000 0.899 145 D CB -0.034 40.796 40.800 0.050 0.000 0.902 145 D HN 0.309 nan 8.370 nan 0.000 0.530 146 D N -0.120 120.288 120.400 0.014 0.000 2.708 146 D HA -0.163 4.478 4.640 0.002 0.000 0.236 146 D C -0.328 175.970 176.300 -0.003 0.000 1.146 146 D CA 0.459 54.461 54.000 0.004 0.000 0.662 146 D CB -0.932 39.866 40.800 -0.003 0.000 1.059 146 D HN 0.193 nan 8.370 nan 0.000 0.428 147 V N -3.404 116.519 119.914 0.015 0.000 3.302 147 V HA 0.799 4.920 4.120 0.002 0.000 0.316 147 V C 0.954 177.069 176.094 0.035 0.000 1.111 147 V CA -0.111 62.196 62.300 0.010 0.000 1.029 147 V CB 1.677 33.541 31.823 0.069 0.000 1.170 147 V HN 0.175 nan 8.190 nan 0.000 0.452 148 T N -0.666 113.915 114.554 0.045 0.000 2.913 148 T HA 0.298 4.649 4.350 0.002 0.000 0.287 148 T C 1.066 175.811 174.700 0.076 0.000 1.008 148 T CA 0.261 62.391 62.100 0.050 0.000 1.067 148 T CB 0.947 69.836 68.868 0.035 0.000 0.996 148 T HN 0.879 nan 8.240 nan 0.000 0.513 149 R N 1.261 121.789 120.500 0.048 0.000 2.134 149 R HA -0.181 4.160 4.340 0.002 0.000 0.248 149 R C 2.107 178.434 176.300 0.046 0.000 1.143 149 R CA 2.736 58.859 56.100 0.039 0.000 0.957 149 R CB -0.237 30.078 30.300 0.026 0.000 0.867 149 R HN 0.902 nan 8.270 nan 0.000 0.441 150 E N -1.933 118.300 120.200 0.054 0.000 2.511 150 E HA -0.175 4.176 4.350 0.002 0.000 0.196 150 E C 1.236 177.888 176.600 0.088 0.000 1.066 150 E CA 0.850 57.282 56.400 0.053 0.000 0.871 150 E CB -0.072 29.654 29.700 0.045 0.000 0.863 150 E HN 0.524 nan 8.360 nan 0.000 0.520 151 H N 0.839 119.910 119.070 0.002 0.000 2.399 151 H HA 0.061 4.618 4.556 0.002 0.000 0.300 151 H C 1.798 177.129 175.328 0.005 0.000 1.048 151 H CA 1.333 57.382 56.048 0.002 0.000 1.370 151 H CB 0.149 29.910 29.762 -0.002 0.000 1.428 151 H HN 0.048 nan 8.280 nan 0.000 0.534 152 V N 0.739 120.630 119.914 -0.038 0.000 2.323 152 V HA -0.174 3.947 4.120 0.002 0.000 0.244 152 V C 2.100 178.148 176.094 -0.077 0.000 1.041 152 V CA 1.938 64.189 62.300 -0.083 0.000 1.025 152 V CB -0.556 31.261 31.823 -0.010 0.000 0.656 152 V HN 0.431 nan 8.190 nan 0.000 0.451 153 E N 0.219 120.397 120.200 -0.035 0.000 2.136 153 E HA -0.341 4.010 4.350 0.002 0.000 0.202 153 E C 2.353 178.929 176.600 -0.039 0.000 1.019 153 E CA 1.974 58.359 56.400 -0.025 0.000 0.819 153 E CB -0.229 29.469 29.700 -0.004 0.000 0.739 153 E HN 0.685 nan 8.360 nan 0.000 0.458 154 Q N -0.088 119.675 119.800 -0.061 0.000 2.124 154 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 154 Q C 2.262 178.212 176.000 -0.084 0.000 0.977 154 Q CA 0.992 56.757 55.803 -0.064 0.000 0.850 154 Q CB -0.081 28.616 28.738 -0.068 0.000 0.901 154 Q HN 0.365 nan 8.270 nan 0.000 0.429 155 I N 0.501 120.989 120.570 -0.135 0.000 2.252 155 I HA -0.272 3.899 4.170 0.002 0.000 0.245 155 I C 2.050 178.133 176.117 -0.057 0.000 1.102 155 I CA 1.039 62.273 61.300 -0.110 0.000 1.385 155 I CB -0.186 37.731 38.000 -0.137 0.000 1.064 155 I HN 0.166 nan 8.210 nan 0.000 0.414 156 L N 0.357 121.551 121.223 -0.048 0.000 2.141 156 L HA -0.132 4.209 4.340 0.002 0.000 0.209 156 L C 2.758 179.617 176.870 -0.019 0.000 1.094 156 L CA 1.129 55.952 54.840 -0.028 0.000 0.763 156 L CB -0.869 41.177 42.059 -0.022 0.000 0.908 156 L HN 0.232 nan 8.230 nan 0.000 0.437 157 A N 0.192 123.001 122.820 -0.018 0.000 2.015 157 A HA 0.005 4.326 4.320 0.002 0.000 0.219 157 A C 2.407 179.988 177.584 -0.005 0.000 1.163 157 A CA 1.436 53.468 52.037 -0.009 0.000 0.646 157 A CB -0.392 18.605 19.000 -0.004 0.000 0.806 157 A HN 0.385 nan 8.150 nan 0.000 0.448 158 A N -1.373 121.441 122.820 -0.010 0.000 2.178 158 A HA 0.206 4.527 4.320 0.002 0.000 0.211 158 A C 1.147 178.729 177.584 -0.004 0.000 1.157 158 A CA 0.162 52.197 52.037 -0.003 0.000 0.780 158 A CB -0.016 18.983 19.000 -0.002 0.000 0.828 158 A HN 0.620 nan 8.150 nan 0.000 0.476 159 Q N -0.966 118.829 119.800 -0.008 0.000 2.204 159 Q HA 0.628 4.969 4.340 0.002 0.000 0.254 159 Q C -0.021 175.977 176.000 -0.003 0.000 0.981 159 Q CA -0.619 55.180 55.803 -0.007 0.000 0.897 159 Q CB 1.605 30.335 28.738 -0.013 0.000 1.273 159 Q HN 0.385 nan 8.270 nan 0.000 0.464 160 A N 0.846 123.667 122.820 0.000 0.000 2.492 160 A HA 0.201 4.522 4.320 0.002 0.000 0.236 160 A C 0.318 177.900 177.584 -0.002 0.000 1.078 160 A CA -0.020 52.019 52.037 0.004 0.000 0.773 160 A CB -0.129 18.878 19.000 0.011 0.000 1.023 160 A HN 0.718 nan 8.150 nan 0.000 0.504 161 T N -0.812 113.740 114.554 -0.003 0.000 2.828 161 T HA 0.272 4.623 4.350 0.002 0.000 0.290 161 T C 1.278 175.973 174.700 -0.008 0.000 1.019 161 T CA 0.082 62.179 62.100 -0.005 0.000 1.031 161 T CB 0.670 69.534 68.868 -0.005 0.000 1.001 161 T HN 0.744 nan 8.240 nan 0.000 0.531 162 R N 0.491 120.987 120.500 -0.008 0.000 2.103 162 R HA -0.193 4.148 4.340 0.002 0.000 0.242 162 R C 1.938 178.231 176.300 -0.012 0.000 1.142 162 R CA 2.160 58.255 56.100 -0.008 0.000 0.960 162 R CB -0.386 29.911 30.300 -0.006 0.000 0.858 162 R HN 0.815 nan 8.270 nan 0.000 0.439 163 E N 0.096 120.288 120.200 -0.012 0.000 2.106 163 E HA -0.075 4.276 4.350 0.002 0.000 0.192 163 E C 1.845 178.430 176.600 -0.025 0.000 0.984 163 E CA 1.252 57.642 56.400 -0.017 0.000 0.806 163 E CB -0.175 29.517 29.700 -0.013 0.000 0.750 163 E HN 0.485 nan 8.360 nan 0.000 0.458 164 A N 1.053 123.859 122.820 -0.023 0.000 1.940 164 A HA -0.213 4.108 4.320 0.002 0.000 0.219 164 A C 2.023 179.578 177.584 -0.049 0.000 1.176 164 A CA 1.492 53.510 52.037 -0.031 0.000 0.631 164 A CB -0.322 18.671 19.000 -0.013 0.000 0.814 164 A HN 0.077 nan 8.150 nan 0.000 0.446 165 R N -0.700 119.779 120.500 -0.035 0.000 2.073 165 R HA 0.037 4.378 4.340 0.002 0.000 0.229 165 R C 2.028 178.296 176.300 -0.054 0.000 1.120 165 R CA 1.307 57.382 56.100 -0.042 0.000 0.967 165 R CB -0.479 29.807 30.300 -0.023 0.000 0.862 165 R HN 0.503 nan 8.270 nan 0.000 0.436 166 L N 0.317 121.516 121.223 -0.040 0.000 2.131 166 L HA -0.119 4.222 4.340 0.002 0.000 0.210 166 L C 2.619 179.456 176.870 -0.054 0.000 1.092 166 L CA 0.984 55.803 54.840 -0.035 0.000 0.759 166 L CB -0.574 41.472 42.059 -0.021 0.000 0.903 166 L HN 0.236 nan 8.230 nan 0.000 0.435 167 A N 0.056 122.835 122.820 -0.069 0.000 2.024 167 A HA -0.144 4.177 4.320 0.002 0.000 0.220 167 A C 2.050 179.549 177.584 -0.142 0.000 1.164 167 A CA 1.909 53.892 52.037 -0.089 0.000 0.643 167 A CB -0.617 18.332 19.000 -0.085 0.000 0.806 167 A HN 0.373 nan 8.150 nan 0.000 0.451 168 V N -4.417 115.381 119.914 -0.193 0.000 3.578 168 V HA 0.669 4.790 4.120 0.002 0.000 0.290 168 V C 0.792 176.786 176.094 -0.167 0.000 1.376 168 V CA -0.040 62.086 62.300 -0.290 0.000 1.083 168 V CB -0.881 30.577 31.823 -0.608 0.000 0.911 168 V HN 0.561 nan 8.190 nan 0.000 0.433 169 A N 0.612 123.376 122.820 -0.093 0.000 2.354 169 A HA 0.470 4.791 4.320 0.002 0.000 0.269 169 A C 0.835 178.410 177.584 -0.015 0.000 1.109 169 A CA 0.101 52.114 52.037 -0.040 0.000 0.800 169 A CB 0.338 19.330 19.000 -0.014 0.000 1.045 169 A HN 0.405 nan 8.150 nan 0.000 0.489 170 D N 0.338 120.746 120.400 0.013 0.000 2.262 170 D HA 0.037 4.678 4.640 0.002 0.000 0.212 170 D C -0.372 175.979 176.300 0.084 0.000 0.964 170 D CA 1.119 55.148 54.000 0.048 0.000 0.875 170 D CB 0.309 41.147 40.800 0.062 0.000 0.996 170 D HN 0.616 nan 8.370 nan 0.000 0.497 171 D N 0.186 120.646 120.400 0.100 0.000 2.575 171 D HA 0.386 5.027 4.640 0.002 0.000 0.236 171 D C -0.597 175.760 176.300 0.094 0.000 1.075 171 D CA -0.500 53.575 54.000 0.125 0.000 0.860 171 D CB 3.410 44.342 40.800 0.219 0.000 1.475 171 D HN -0.275 nan 8.370 nan 0.000 0.474 172 V N 1.838 121.800 119.914 0.080 0.000 2.588 172 V HA 0.474 4.595 4.120 0.002 0.000 0.304 172 V C -0.262 175.876 176.094 0.072 0.000 1.042 172 V CA -0.821 61.517 62.300 0.064 0.000 0.877 172 V CB 2.393 34.238 31.823 0.038 0.000 0.996 172 V HN 0.473 nan 8.190 nan 0.000 0.425 173 I N 3.254 123.871 120.570 0.079 0.000 2.436 173 I HA 0.464 4.635 4.170 0.002 0.000 0.289 173 I C -0.706 175.443 176.117 0.053 0.000 1.010 173 I CA -0.360 60.985 61.300 0.075 0.000 1.098 173 I CB 1.578 39.647 38.000 0.114 0.000 1.266 173 I HN 0.689 nan 8.210 nan 0.000 0.434 174 D N 5.672 126.094 120.400 0.037 0.000 2.312 174 D HA 0.086 4.727 4.640 0.002 0.000 0.252 174 D C -0.530 175.786 176.300 0.026 0.000 1.150 174 D CA 0.143 54.159 54.000 0.027 0.000 0.870 174 D CB 1.078 41.889 40.800 0.018 0.000 1.153 174 D HN 0.550 nan 8.370 nan 0.000 0.457 175 N N 3.405 122.120 118.700 0.025 0.000 2.553 175 N HA 0.099 4.840 4.740 0.002 0.000 0.298 175 N C 0.260 175.780 175.510 0.017 0.000 1.596 175 N CA -0.398 52.666 53.050 0.023 0.000 0.910 175 N CB 0.042 38.547 38.487 0.030 0.000 1.336 175 N HN 0.304 nan 8.380 nan 0.000 0.497 176 N N -1.002 117.706 118.700 0.013 0.000 2.270 176 N HA -0.017 4.724 4.740 0.002 0.000 0.181 176 N C 1.023 176.538 175.510 0.008 0.000 1.016 176 N CA 0.822 53.878 53.050 0.010 0.000 0.870 176 N CB 0.303 38.795 38.487 0.008 0.000 0.979 176 N HN 0.369 nan 8.380 nan 0.000 0.431 177 G N 0.056 108.861 108.800 0.008 0.000 2.829 177 G HA2 0.560 4.521 3.960 0.002 0.000 0.173 177 G HA3 0.560 4.521 3.960 0.002 0.000 0.173 177 G C -0.461 174.442 174.900 0.006 0.000 1.476 177 G CA 0.072 45.175 45.100 0.006 0.000 1.072 177 G HN 0.258 nan 8.290 nan 0.000 0.577 178 A N -0.390 122.432 122.820 0.003 0.000 2.286 178 A HA 0.611 4.932 4.320 0.002 0.000 0.286 178 A C -1.219 176.367 177.584 0.002 0.000 1.097 178 A CA -0.949 51.089 52.037 0.003 0.000 0.821 178 A CB 0.706 19.706 19.000 0.000 0.000 1.076 178 A HN 0.295 nan 8.150 nan 0.000 0.490 179 P HA -0.128 nan 4.420 nan 0.000 0.221 179 P C 0.043 177.339 177.300 -0.006 0.000 1.145 179 P CA 1.718 64.820 63.100 0.002 0.000 0.795 179 P CB 0.065 31.766 31.700 0.002 0.000 0.775 180 D N -0.708 119.687 120.400 -0.008 0.000 2.249 180 D HA 0.004 4.646 4.640 0.002 0.000 0.205 180 D C 1.869 178.160 176.300 -0.016 0.000 0.962 180 D CA 0.701 54.692 54.000 -0.014 0.000 0.860 180 D CB -0.534 40.259 40.800 -0.012 0.000 0.955 180 D HN 0.059 nan 8.370 nan 0.000 0.505 181 A N 0.576 123.390 122.820 -0.011 0.000 2.216 181 A HA -0.061 4.260 4.320 0.002 0.000 0.214 181 A C 1.713 179.289 177.584 -0.014 0.000 1.160 181 A CA 0.582 52.612 52.037 -0.011 0.000 0.725 181 A CB -0.326 18.671 19.000 -0.005 0.000 0.784 181 A HN 0.129 nan 8.150 nan 0.000 0.472 182 I N -0.625 119.935 120.570 -0.017 0.000 2.716 182 I HA -0.061 4.110 4.170 0.002 0.000 0.259 182 I C 2.733 178.818 176.117 -0.053 0.000 1.172 182 I CA 0.872 62.159 61.300 -0.022 0.000 1.478 182 I CB -1.366 36.628 38.000 -0.011 0.000 1.104 182 I HN 0.341 nan 8.210 nan 0.000 0.439 183 A N 0.067 122.853 122.820 -0.056 0.000 1.883 183 A HA -0.240 4.081 4.320 0.002 0.000 0.217 183 A C 2.623 180.155 177.584 -0.087 0.000 1.186 183 A CA 2.321 54.310 52.037 -0.080 0.000 0.624 183 A CB -0.834 18.130 19.000 -0.059 0.000 0.822 183 A HN 0.400 nan 8.150 nan 0.000 0.444 184 S N -0.549 115.116 115.700 -0.059 0.000 2.355 184 S HA -0.165 4.306 4.470 0.002 0.000 0.222 184 S C 1.717 176.283 174.600 -0.056 0.000 1.031 184 S CA 1.539 59.709 58.200 -0.050 0.000 0.993 184 S CB -0.527 62.653 63.200 -0.033 0.000 0.859 184 S HN 0.542 nan 8.310 nan 0.000 0.453 185 D N 0.878 121.250 120.400 -0.048 0.000 2.123 185 D HA -0.079 4.562 4.640 0.002 0.000 0.196 185 D C 2.099 178.358 176.300 -0.068 0.000 0.992 185 D CA 1.200 55.178 54.000 -0.036 0.000 0.833 185 D CB -0.616 40.180 40.800 -0.007 0.000 0.954 185 D HN 0.303 nan 8.370 nan 0.000 0.455 186 V N 1.396 121.223 119.914 -0.144 0.000 2.343 186 V HA -0.231 3.890 4.120 0.002 0.000 0.247 186 V C 2.538 178.450 176.094 -0.304 0.000 1.051 186 V CA 1.729 63.810 62.300 -0.363 0.000 1.036 186 V CB -0.769 30.713 31.823 -0.568 0.000 0.654 186 V HN 0.181 nan 8.190 nan 0.000 0.451 187 A N -0.030 122.682 122.820 -0.179 0.000 1.908 187 A HA -0.289 4.032 4.320 0.002 0.000 0.218 187 A C 2.411 179.987 177.584 -0.014 0.000 1.181 187 A CA 2.224 54.218 52.037 -0.070 0.000 0.627 187 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 187 A HN 0.489 nan 8.150 nan 0.000 0.445 188 R N -0.460 120.014 120.500 -0.044 0.000 2.083 188 R HA -0.098 4.243 4.340 0.002 0.000 0.237 188 R C 2.046 178.304 176.300 -0.070 0.000 1.137 188 R CA 1.726 57.800 56.100 -0.044 0.000 0.951 188 R CB -0.401 29.872 30.300 -0.046 0.000 0.851 188 R HN 0.539 nan 8.270 nan 0.000 0.434 189 L N -0.865 120.296 121.223 -0.104 0.000 2.027 189 L HA -0.179 4.162 4.340 0.002 0.000 0.206 189 L C 2.617 179.221 176.870 -0.443 0.000 1.074 189 L CA 1.604 56.256 54.840 -0.312 0.000 0.745 189 L CB -0.686 41.297 42.059 -0.126 0.000 0.898 189 L HN 0.358 nan 8.230 nan 0.000 0.433 190 H N 0.311 119.330 119.070 -0.085 0.000 2.353 190 H HA -0.193 4.364 4.556 0.002 0.000 0.298 190 H C 2.092 177.500 175.328 0.133 0.000 1.103 190 H CA 1.642 57.826 56.048 0.227 0.000 1.293 190 H CB 0.015 29.895 29.762 0.196 0.000 1.372 190 H HN 0.297 nan 8.280 nan 0.000 0.501 191 A N -0.175 122.634 122.820 -0.018 0.000 1.902 191 A HA -0.245 4.076 4.320 0.002 0.000 0.217 191 A C 2.411 179.978 177.584 -0.028 0.000 1.181 191 A CA 1.844 53.847 52.037 -0.056 0.000 0.623 191 A CB -1.160 17.837 19.000 -0.006 0.000 0.818 191 A HN 0.805 nan 8.150 nan 0.000 0.443 192 H N -2.381 116.585 119.070 -0.174 0.000 2.357 192 H HA -0.168 4.388 4.556 0.001 0.000 0.301 192 H C 1.878 177.152 175.328 -0.090 0.000 1.082 192 H CA 1.680 57.643 56.048 -0.141 0.000 1.342 192 H CB -0.027 29.638 29.762 -0.162 0.000 1.389 192 H HN 0.548 nan 8.280 nan 0.000 0.511 193 Y N 0.860 121.020 120.300 -0.233 0.000 2.224 193 Y HA -0.173 4.378 4.550 0.002 0.000 0.289 193 Y C 2.755 178.355 175.900 -0.500 0.000 1.146 193 Y CA 0.500 58.257 58.100 -0.572 0.000 1.182 193 Y CB -0.848 37.053 38.460 -0.931 0.000 0.983 193 Y HN 0.206 nan 8.280 nan 0.000 0.524 194 L N -0.320 120.856 121.223 -0.078 0.000 2.012 194 L HA -0.306 4.035 4.340 0.002 0.000 0.210 194 L C 2.502 179.331 176.870 -0.069 0.000 1.073 194 L CA 1.645 56.477 54.840 -0.013 0.000 0.748 194 L CB -0.689 41.323 42.059 -0.079 0.000 0.891 194 L HN 0.270 nan 8.230 nan 0.000 0.431 195 Q N -0.155 119.600 119.800 -0.075 0.000 1.993 195 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 195 Q C 2.398 178.320 176.000 -0.130 0.000 0.984 195 Q CA 1.483 57.255 55.803 -0.053 0.000 0.837 195 Q CB -0.286 28.467 28.738 0.024 0.000 0.902 195 Q HN 0.471 nan 8.270 nan 0.000 0.423 196 L N 0.342 121.405 121.223 -0.267 0.000 2.013 196 L HA -0.273 4.068 4.340 0.002 0.000 0.212 196 L C 2.556 179.058 176.870 -0.614 0.000 1.073 196 L CA 1.332 55.898 54.840 -0.457 0.000 0.753 196 L CB -0.708 40.953 42.059 -0.664 0.000 0.890 196 L HN 0.248 nan 8.230 nan 0.000 0.432 197 A N -0.028 122.341 122.820 -0.752 0.000 1.933 197 A HA -0.214 4.107 4.320 0.002 0.000 0.218 197 A C 2.510 180.126 177.584 0.053 0.000 1.175 197 A CA 1.956 53.733 52.037 -0.434 0.000 0.628 197 A CB -0.720 18.186 19.000 -0.158 0.000 0.814 197 A HN 0.555 nan 8.150 nan 0.000 0.444 198 S N -0.778 114.921 115.700 -0.002 0.000 2.423 198 S HA -0.176 4.295 4.470 0.002 0.000 0.231 198 S C 1.641 176.271 174.600 0.049 0.000 1.014 198 S CA 1.422 59.648 58.200 0.044 0.000 0.965 198 S CB -0.295 62.915 63.200 0.017 0.000 0.785 198 S HN 0.710 nan 8.310 nan 0.000 0.495 199 Q N -0.167 119.661 119.800 0.047 0.000 2.246 199 Q HA 0.307 4.648 4.340 0.002 0.000 0.222 199 Q C 1.513 177.558 176.000 0.074 0.000 0.851 199 Q CA 0.134 55.960 55.803 0.039 0.000 0.945 199 Q CB -0.019 28.733 28.738 0.023 0.000 1.122 199 Q HN 0.842 nan 8.270 nan 0.000 0.508 200 F N -1.263 118.656 119.950 -0.052 0.000 2.234 200 F HA -0.105 4.422 4.527 0.001 0.000 0.299 200 F C 1.617 177.440 175.800 0.039 0.000 1.087 200 F CA 0.540 58.550 58.000 0.016 0.000 1.340 200 F CB -0.381 38.685 39.000 0.110 0.000 1.031 200 F HN -0.217 nan 8.300 nan 0.000 0.500 201 V N 0.083 119.529 119.914 -0.781 0.000 2.427 201 V HA -0.223 3.898 4.120 0.002 0.000 0.248 201 V C 2.202 178.139 176.094 -0.262 0.000 1.051 201 V CA 2.176 64.085 62.300 -0.651 0.000 1.048 201 V CB -0.565 30.902 31.823 -0.593 0.000 0.666 201 V HN 0.507 nan 8.190 nan 0.000 0.456 202 S N -1.854 113.750 115.700 -0.160 0.000 2.511 202 S HA 0.103 4.574 4.470 0.002 0.000 0.214 202 S C 0.872 175.448 174.600 -0.040 0.000 0.997 202 S CA -0.252 57.898 58.200 -0.083 0.000 0.908 202 S CB 0.065 63.227 63.200 -0.063 0.000 0.803 202 S HN 0.602 nan 8.310 nan 0.000 0.504 203 Q N 2.502 122.290 119.800 -0.021 0.000 2.264 203 Q HA 0.013 4.355 4.340 0.002 0.000 0.296 203 Q C 0.756 176.764 176.000 0.013 0.000 1.103 203 Q CA 0.513 56.324 55.803 0.013 0.000 0.967 203 Q CB 0.367 29.134 28.738 0.049 0.000 1.090 203 Q HN 0.310 nan 8.270 nan 0.000 0.379 204 E N 3.164 123.370 120.200 0.010 0.000 2.076 204 E HA 0.000 4.351 4.350 0.002 0.000 0.190 204 E C -0.129 176.482 176.600 0.018 0.000 0.979 204 E CA 1.402 57.808 56.400 0.009 0.000 0.807 204 E CB 0.202 29.904 29.700 0.005 0.000 0.761 204 E HN 0.574 nan 8.360 nan 0.000 0.454 205 K N 1.516 121.929 120.400 0.023 0.000 2.164 205 K HA 0.413 4.734 4.320 0.002 0.000 0.258 205 K C -2.800 173.823 176.600 0.039 0.000 0.951 205 K CA -2.069 54.234 56.287 0.027 0.000 0.844 205 K CB 0.551 33.064 32.500 0.023 0.000 1.099 205 K HN -0.080 nan 8.250 nan 0.000 0.435 206 P HA 0.052 nan 4.420 nan 0.000 0.267 206 P C -0.279 177.052 177.300 0.052 0.000 1.200 206 P CA -0.259 62.873 63.100 0.053 0.000 0.772 206 P CB 0.574 32.302 31.700 0.047 0.000 0.855 207 E N 0.000 120.239 120.200 0.064 0.000 2.725 207 E HA 0.000 4.351 4.350 0.002 0.000 0.291 207 E CA 0.000 56.440 56.400 0.067 0.000 0.976 207 E CB 0.000 29.753 29.700 0.088 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440