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 1i60_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLCFNEATTL ENSNLKLDLE LCEKHGYDYI EIRTXDKLPE YLKDHSLDDL DATA SEQUENCE AEYFQTHHIK PLALNALVFF NNRDEKGHNE IITEFKGXXE TCKTLGVKYV DATA SEQUENCE VAVPLVTEQK IVKEEIKKSS VDVLTELSDI AEPYGVKIAL EFVGHPQCTV DATA SEQUENCE NTFEQAYEIV NTVNRDNVGL VLDSFHFHAX GSNIESLKQA DGKKIFIYHI DATA SEQUENCE DDTEDFPIGF LTDEDRVWPG QGAIDLDAHL SALKEIGFSD VVSVELFRPE DATA SEQUENCE YYKLTAEEAI QTAKKTTVDV VSKYFS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.709 176.600 0.182 0.000 0.988 2 K CA 0.000 56.378 56.287 0.152 0.000 0.838 2 K CB 0.000 32.646 32.500 0.244 0.000 1.064 3 L N 1.214 122.541 121.223 0.175 0.000 2.296 3 L HA 0.598 4.941 4.340 0.005 0.000 0.286 3 L C -0.811 176.265 176.870 0.342 0.000 1.023 3 L CA -0.317 54.620 54.840 0.160 0.000 0.812 3 L CB 1.281 43.309 42.059 -0.052 0.000 1.223 3 L HN 0.744 nan 8.230 nan 0.000 0.421 4 C N 4.828 124.364 119.300 0.392 0.000 2.614 4 C HA 0.667 5.130 4.460 0.005 0.000 0.320 4 C C -0.822 174.480 174.990 0.521 0.000 1.200 4 C CA -0.882 58.424 59.018 0.480 0.000 1.700 4 C CB 1.056 28.981 27.740 0.308 0.000 2.275 4 C HN 0.763 nan 8.230 nan 0.000 0.492 5 F N 5.406 125.501 119.950 0.241 0.000 2.482 5 F HA 0.497 5.027 4.527 0.005 0.000 0.331 5 F C -0.176 175.597 175.800 -0.045 0.000 1.115 5 F CA -0.346 57.663 58.000 0.015 0.000 0.955 5 F CB 0.856 39.597 39.000 -0.432 0.000 1.136 5 F HN 0.690 nan 8.300 nan 0.000 0.452 6 N N 4.822 123.012 118.700 -0.849 0.000 2.419 6 N HA 0.118 4.861 4.740 0.005 0.000 0.277 6 N C 0.455 175.330 175.510 -1.058 0.000 1.006 6 N CA -0.075 52.548 53.050 -0.711 0.000 0.923 6 N CB 1.305 39.429 38.487 -0.605 0.000 1.140 6 N HN 0.826 nan 8.380 nan 0.000 0.488 7 E N 2.156 122.020 120.200 -0.560 0.000 2.333 7 E HA -0.146 4.207 4.350 0.005 0.000 0.198 7 E C 1.357 177.768 176.600 -0.315 0.000 1.007 7 E CA 0.666 56.871 56.400 -0.325 0.000 0.845 7 E CB 0.123 29.771 29.700 -0.087 0.000 0.766 7 E HN 0.683 nan 8.360 nan 0.000 0.507 8 A N 0.906 123.455 122.820 -0.452 0.000 2.019 8 A HA -0.175 4.147 4.320 0.005 0.000 0.219 8 A C 2.300 179.657 177.584 -0.379 0.000 1.164 8 A CA 1.565 53.269 52.037 -0.555 0.000 0.644 8 A CB -0.685 17.577 19.000 -1.229 0.000 0.805 8 A HN 0.158 nan 8.150 nan 0.000 0.449 9 T N 0.188 114.511 114.554 -0.384 0.000 2.803 9 T HA -0.101 4.252 4.350 0.005 0.000 0.269 9 T C 1.422 176.290 174.700 0.280 0.000 1.052 9 T CA 1.863 63.910 62.100 -0.089 0.000 1.136 9 T CB -0.413 68.374 68.868 -0.135 0.000 0.864 9 T HN 0.757 nan 8.240 nan 0.000 0.467 10 T N -0.499 114.196 114.554 0.235 0.000 3.355 10 T HA 0.406 4.758 4.350 0.005 0.000 0.276 10 T C 1.272 175.955 174.700 -0.029 0.000 1.003 10 T CA -0.452 61.794 62.100 0.243 0.000 0.943 10 T CB -0.046 68.998 68.868 0.293 0.000 1.158 10 T HN 0.015 nan 8.240 nan 0.000 0.513 11 L N 2.009 123.111 121.223 -0.202 0.000 1.990 11 L HA -0.022 4.321 4.340 0.005 0.000 0.213 11 L C 1.939 178.531 176.870 -0.463 0.000 1.072 11 L CA 2.016 56.639 54.840 -0.361 0.000 0.755 11 L CB -0.329 41.508 42.059 -0.370 0.000 0.889 11 L HN 0.400 nan 8.230 nan 0.000 0.432 12 E N -1.084 118.592 120.200 -0.874 0.000 2.474 12 E HA 0.043 4.395 4.350 0.005 0.000 0.195 12 E C 0.145 176.613 176.600 -0.220 0.000 1.039 12 E CA 0.424 56.519 56.400 -0.508 0.000 0.881 12 E CB -0.009 29.352 29.700 -0.565 0.000 0.970 12 E HN 0.660 nan 8.360 nan 0.000 0.486 13 N N -0.368 118.251 118.700 -0.135 0.000 2.305 13 N HA 0.086 4.828 4.740 0.005 0.000 0.248 13 N C -0.508 175.011 175.510 0.015 0.000 1.290 13 N CA -0.129 52.921 53.050 0.001 0.000 0.873 13 N CB 1.083 39.631 38.487 0.101 0.000 1.261 13 N HN -0.095 nan 8.380 nan 0.000 0.504 14 S N -0.011 115.681 115.700 -0.012 0.000 2.724 14 S HA 0.612 5.085 4.470 0.005 0.000 0.278 14 S C -1.996 172.596 174.600 -0.013 0.000 1.190 14 S CA -0.623 57.577 58.200 -0.000 0.000 0.860 14 S CB 0.623 63.837 63.200 0.024 0.000 1.206 14 S HN 0.551 nan 8.310 nan 0.000 0.507 15 N N 0.016 118.709 118.700 -0.011 0.000 2.732 15 N HA 0.445 5.188 4.740 0.005 0.000 0.259 15 N C 0.179 175.675 175.510 -0.023 0.000 1.402 15 N CA -0.856 52.188 53.050 -0.009 0.000 0.829 15 N CB 0.202 38.689 38.487 -0.000 0.000 1.495 15 N HN 0.418 nan 8.380 nan 0.000 0.511 16 L N 0.115 121.323 121.223 -0.025 0.000 2.012 16 L HA -0.037 4.306 4.340 0.005 0.000 0.210 16 L C 2.083 178.853 176.870 -0.166 0.000 1.073 16 L CA 2.058 56.840 54.840 -0.096 0.000 0.748 16 L CB -0.776 41.190 42.059 -0.155 0.000 0.891 16 L HN 0.854 nan 8.230 nan 0.000 0.431 17 K N -0.520 119.826 120.400 -0.090 0.000 2.032 17 K HA -0.217 4.106 4.320 0.005 0.000 0.209 17 K C 2.020 178.513 176.600 -0.180 0.000 1.048 17 K CA 2.142 58.335 56.287 -0.157 0.000 0.927 17 K CB -0.850 31.593 32.500 -0.095 0.000 0.712 17 K HN 0.342 nan 8.250 nan 0.000 0.441 18 L N 0.826 121.984 121.223 -0.109 0.000 2.109 18 L HA -0.065 4.277 4.340 0.005 0.000 0.207 18 L C 1.338 178.130 176.870 -0.130 0.000 1.086 18 L CA 1.865 56.647 54.840 -0.095 0.000 0.760 18 L CB -0.670 41.357 42.059 -0.053 0.000 0.910 18 L HN 0.193 nan 8.230 nan 0.000 0.437 19 D N -0.396 119.923 120.400 -0.134 0.000 2.123 19 D HA -0.199 4.443 4.640 0.005 0.000 0.196 19 D C 2.317 178.485 176.300 -0.221 0.000 0.992 19 D CA 1.553 55.444 54.000 -0.182 0.000 0.833 19 D CB -0.152 40.614 40.800 -0.056 0.000 0.954 19 D HN 0.356 nan 8.370 nan 0.000 0.455 20 L N 0.662 121.743 121.223 -0.238 0.000 2.017 20 L HA -0.152 4.191 4.340 0.005 0.000 0.208 20 L C 2.531 179.302 176.870 -0.165 0.000 1.073 20 L CA 1.200 55.872 54.840 -0.281 0.000 0.745 20 L CB -0.412 41.225 42.059 -0.703 0.000 0.894 20 L HN 0.050 nan 8.230 nan 0.000 0.432 21 E N 0.654 120.750 120.200 -0.173 0.000 2.038 21 E HA -0.250 4.103 4.350 0.005 0.000 0.195 21 E C 2.307 178.875 176.600 -0.052 0.000 1.000 21 E CA 1.469 57.834 56.400 -0.058 0.000 0.803 21 E CB -0.073 29.592 29.700 -0.059 0.000 0.750 21 E HN 0.452 nan 8.360 nan 0.000 0.448 22 L N 0.096 121.264 121.223 -0.090 0.000 2.109 22 L HA -0.153 4.190 4.340 0.005 0.000 0.207 22 L C 2.787 179.629 176.870 -0.046 0.000 1.086 22 L CA 0.626 55.426 54.840 -0.066 0.000 0.760 22 L CB -0.263 41.761 42.059 -0.057 0.000 0.910 22 L HN 0.362 nan 8.230 nan 0.000 0.437 23 C N -0.175 119.027 119.300 -0.163 0.000 2.440 23 C HA -0.119 4.343 4.460 0.005 0.000 0.278 23 C C 2.770 177.851 174.990 0.151 0.000 1.295 23 C CA 0.833 59.757 59.018 -0.157 0.000 1.738 23 C CB -0.383 27.099 27.740 -0.430 0.000 1.987 23 C HN 0.535 nan 8.230 nan 0.000 0.492 24 E N 1.748 122.011 120.200 0.104 0.000 2.072 24 E HA -0.195 4.157 4.350 0.005 0.000 0.191 24 E C 2.175 178.822 176.600 0.078 0.000 0.985 24 E CA 1.476 57.972 56.400 0.161 0.000 0.801 24 E CB -0.367 29.450 29.700 0.195 0.000 0.750 24 E HN 0.558 nan 8.360 nan 0.000 0.452 25 K N -0.666 119.712 120.400 -0.037 0.000 2.097 25 K HA -0.169 4.154 4.320 0.005 0.000 0.206 25 K C 0.949 177.375 176.600 -0.290 0.000 1.049 25 K CA 1.408 57.569 56.287 -0.210 0.000 0.933 25 K CB -0.159 32.111 32.500 -0.382 0.000 0.717 25 K HN 0.310 nan 8.250 nan 0.000 0.442 26 H N -0.798 118.328 119.070 0.093 0.000 2.567 26 H HA 0.151 4.710 4.556 0.005 0.000 0.294 26 H C 0.704 176.080 175.328 0.079 0.000 1.050 26 H CA 0.649 56.753 56.048 0.094 0.000 1.168 26 H CB 0.486 30.325 29.762 0.128 0.000 1.422 26 H HN 0.562 nan 8.280 nan 0.000 0.562 27 G N 0.722 109.604 108.800 0.137 0.000 2.160 27 G HA2 -0.312 3.651 3.960 0.005 0.000 0.251 27 G HA3 -0.312 3.651 3.960 0.005 0.000 0.251 27 G C -0.261 174.687 174.900 0.080 0.000 1.008 27 G CA -0.169 44.963 45.100 0.053 0.000 0.724 27 G HN 0.356 nan 8.290 nan 0.000 0.514 28 Y N 0.628 120.998 120.300 0.116 0.000 2.397 28 Y HA 0.298 4.851 4.550 0.005 0.000 0.335 28 Y C 1.615 177.635 175.900 0.201 0.000 1.213 28 Y CA 0.243 58.435 58.100 0.155 0.000 1.391 28 Y CB 0.700 39.257 38.460 0.161 0.000 1.293 28 Y HN 0.128 nan 8.280 nan 0.000 0.557 29 D N 1.143 121.723 120.400 0.299 0.000 2.277 29 D HA -0.042 4.601 4.640 0.005 0.000 0.209 29 D C -0.508 175.697 176.300 -0.158 0.000 0.970 29 D CA 1.229 55.283 54.000 0.090 0.000 0.874 29 D CB 0.325 41.109 40.800 -0.027 0.000 0.982 29 D HN 0.367 nan 8.370 nan 0.000 0.504 30 Y N -0.577 119.864 120.300 0.236 0.000 2.638 30 Y HA 0.543 5.096 4.550 0.005 0.000 0.339 30 Y C -0.591 175.438 175.900 0.215 0.000 1.084 30 Y CA -1.054 57.148 58.100 0.169 0.000 1.068 30 Y CB 2.419 40.959 38.460 0.133 0.000 1.294 30 Y HN -0.311 nan 8.280 nan 0.000 0.480 31 I N 0.685 121.467 120.570 0.354 0.000 2.722 31 I HA 0.380 4.553 4.170 0.005 0.000 0.295 31 I C -1.475 174.726 176.117 0.141 0.000 1.161 31 I CA -0.578 60.870 61.300 0.247 0.000 1.032 31 I CB 1.973 40.118 38.000 0.241 0.000 1.244 31 I HN 0.672 nan 8.210 nan 0.000 0.421 32 E N 7.472 127.715 120.200 0.072 0.000 2.109 32 E HA 0.428 4.781 4.350 0.005 0.000 0.278 32 E C -0.939 175.665 176.600 0.006 0.000 0.954 32 E CA -0.527 55.886 56.400 0.022 0.000 0.779 32 E CB 1.685 31.374 29.700 -0.018 0.000 1.093 32 E HN 0.436 nan 8.360 nan 0.000 0.401 33 I N 3.561 124.141 120.570 0.017 0.000 2.371 33 I HA 0.179 4.352 4.170 0.005 0.000 0.290 33 I C 0.556 176.669 176.117 -0.006 0.000 1.028 33 I CA -0.340 60.963 61.300 0.005 0.000 1.345 33 I CB 0.657 38.663 38.000 0.011 0.000 1.407 33 I HN 0.274 nan 8.210 nan 0.000 0.501 34 R N 4.310 124.800 120.500 -0.017 0.000 2.298 34 R HA 0.254 4.596 4.340 0.005 0.000 0.310 34 R C 0.338 176.635 176.300 -0.005 0.000 1.068 34 R CA -0.284 55.810 56.100 -0.010 0.000 0.957 34 R CB 0.995 31.284 30.300 -0.018 0.000 1.003 34 R HN 0.701 nan 8.270 nan 0.000 0.454 38 K N 0.533 120.935 120.400 0.004 0.000 2.009 38 K HA -0.012 4.310 4.320 0.005 0.000 0.210 38 K C 2.094 178.713 176.600 0.033 0.000 1.049 38 K CA 1.149 57.441 56.287 0.008 0.000 0.929 38 K CB -0.512 31.980 32.500 -0.013 0.000 0.714 38 K HN 0.238 nan 8.250 nan 0.000 0.440 39 L N 1.591 122.826 121.223 0.021 0.000 2.017 39 L HA -0.081 4.261 4.340 0.005 0.000 0.208 39 L C -1.071 175.860 176.870 0.101 0.000 1.073 39 L CA 1.766 56.631 54.840 0.042 0.000 0.745 39 L CB -1.433 40.635 42.059 0.014 0.000 0.894 39 L HN 0.058 nan 8.230 nan 0.000 0.432 40 P HA -0.210 nan 4.420 nan 0.000 0.215 40 P C 1.465 178.811 177.300 0.076 0.000 1.153 40 P CA 1.615 64.754 63.100 0.064 0.000 0.853 40 P CB -0.007 31.715 31.700 0.036 0.000 0.788 41 E N -1.238 119.005 120.200 0.071 0.000 2.058 41 E HA -0.263 4.090 4.350 0.005 0.000 0.194 41 E C 2.039 178.699 176.600 0.099 0.000 0.997 41 E CA 1.067 57.506 56.400 0.065 0.000 0.801 41 E CB -0.674 29.055 29.700 0.049 0.000 0.746 41 E HN 0.184 nan 8.360 nan 0.000 0.450 42 Y N 1.132 121.428 120.300 -0.007 0.000 2.165 42 Y HA -0.165 4.388 4.550 0.005 0.000 0.286 42 Y C 1.835 177.784 175.900 0.082 0.000 1.155 42 Y CA 1.610 59.701 58.100 -0.015 0.000 1.164 42 Y CB -0.117 38.277 38.460 -0.110 0.000 0.978 42 Y HN 0.053 nan 8.280 nan 0.000 0.513 43 L N 0.418 121.747 121.223 0.177 0.000 2.622 43 L HA -0.121 4.222 4.340 0.005 0.000 0.233 43 L C 1.933 178.810 176.870 0.012 0.000 1.156 43 L CA 0.815 55.714 54.840 0.098 0.000 0.866 43 L CB -0.392 41.751 42.059 0.139 0.000 0.980 43 L HN 0.217 nan 8.230 nan 0.000 0.448 44 K N 0.319 120.718 120.400 -0.002 0.000 2.217 44 K HA -0.096 4.226 4.320 0.005 0.000 0.202 44 K C 0.704 177.258 176.600 -0.077 0.000 1.051 44 K CA 1.202 57.474 56.287 -0.025 0.000 0.952 44 K CB 0.111 32.603 32.500 -0.012 0.000 0.736 44 K HN 0.369 nan 8.250 nan 0.000 0.453 45 D N -1.451 118.868 120.400 -0.134 0.000 2.636 45 D HA 0.063 4.706 4.640 0.005 0.000 0.270 45 D C -0.554 175.367 176.300 -0.631 0.000 1.430 45 D CA -0.322 53.498 54.000 -0.300 0.000 0.796 45 D CB -0.204 40.417 40.800 -0.299 0.000 1.117 45 D HN 0.050 nan 8.370 nan 0.000 0.480 46 H N -0.302 118.574 119.070 -0.324 0.000 3.016 46 H HA 0.576 5.135 4.556 0.005 0.000 0.362 46 H C -0.539 174.692 175.328 -0.162 0.000 1.233 46 H CA -0.769 55.055 56.048 -0.373 0.000 1.124 46 H CB 1.854 31.013 29.762 -1.005 0.000 1.850 46 H HN 0.024 nan 8.280 nan 0.000 0.549 47 S N 0.627 116.379 115.700 0.087 0.000 2.638 47 S HA 0.338 4.810 4.470 0.005 0.000 0.298 47 S C 0.924 175.647 174.600 0.204 0.000 1.111 47 S CA -0.917 57.351 58.200 0.114 0.000 1.027 47 S CB 1.012 64.254 63.200 0.071 0.000 1.064 47 S HN 0.636 nan 8.310 nan 0.000 0.525 48 L N 0.628 121.951 121.223 0.166 0.000 2.079 48 L HA -0.127 4.215 4.340 0.005 0.000 0.210 48 L C 1.890 178.849 176.870 0.149 0.000 1.081 48 L CA 1.423 56.361 54.840 0.163 0.000 0.752 48 L CB -0.523 41.602 42.059 0.110 0.000 0.896 48 L HN 0.738 nan 8.230 nan 0.000 0.433 49 D N -0.117 120.356 120.400 0.122 0.000 2.144 49 D HA -0.182 4.461 4.640 0.005 0.000 0.199 49 D C 1.701 178.077 176.300 0.126 0.000 0.984 49 D CA 1.134 55.199 54.000 0.108 0.000 0.834 49 D CB -0.144 40.704 40.800 0.080 0.000 0.955 49 D HN 0.338 nan 8.370 nan 0.000 0.465 50 D N 0.417 120.908 120.400 0.151 0.000 2.097 50 D HA -0.130 4.513 4.640 0.005 0.000 0.195 50 D C 2.172 178.582 176.300 0.184 0.000 0.989 50 D CA 0.341 54.446 54.000 0.175 0.000 0.827 50 D CB -0.306 40.626 40.800 0.220 0.000 0.966 50 D HN 0.143 nan 8.370 nan 0.000 0.456 51 L N 0.972 122.310 121.223 0.191 0.000 2.046 51 L HA -0.037 4.306 4.340 0.005 0.000 0.208 51 L C 2.123 179.009 176.870 0.027 0.000 1.077 51 L CA 1.595 56.434 54.840 -0.002 0.000 0.747 51 L CB -0.849 41.153 42.059 -0.095 0.000 0.896 51 L HN -0.037 nan 8.230 nan 0.000 0.432 52 A N -0.799 122.118 122.820 0.162 0.000 1.933 52 A HA -0.237 4.086 4.320 0.005 0.000 0.218 52 A C 2.246 179.946 177.584 0.192 0.000 1.175 52 A CA 1.674 53.851 52.037 0.233 0.000 0.628 52 A CB -0.650 18.451 19.000 0.168 0.000 0.814 52 A HN 0.525 nan 8.150 nan 0.000 0.444 53 E N -1.130 119.154 120.200 0.141 0.000 2.150 53 E HA -0.196 4.156 4.350 0.005 0.000 0.193 53 E C 1.688 178.362 176.600 0.123 0.000 0.985 53 E CA 1.492 57.963 56.400 0.119 0.000 0.814 53 E CB -0.560 29.204 29.700 0.106 0.000 0.752 53 E HN 0.677 nan 8.360 nan 0.000 0.466 54 Y N -0.360 119.926 120.300 -0.024 0.000 2.145 54 Y HA -0.181 4.372 4.550 0.004 0.000 0.286 54 Y C 1.607 177.509 175.900 0.002 0.000 1.145 54 Y CA 1.903 59.950 58.100 -0.088 0.000 1.148 54 Y CB -0.380 37.832 38.460 -0.413 0.000 0.981 54 Y HN 0.051 nan 8.280 nan 0.000 0.507 55 F N 0.228 120.302 119.950 0.207 0.000 2.234 55 F HA -0.152 4.378 4.527 0.005 0.000 0.299 55 F C 2.528 178.349 175.800 0.035 0.000 1.087 55 F CA 1.543 59.612 58.000 0.115 0.000 1.340 55 F CB -1.052 38.013 39.000 0.108 0.000 1.031 55 F HN 0.147 nan 8.300 nan 0.000 0.500 56 Q N 0.533 120.457 119.800 0.206 0.000 2.167 56 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 56 Q C 1.715 177.730 176.000 0.025 0.000 0.970 56 Q CA 1.915 57.778 55.803 0.101 0.000 0.855 56 Q CB -0.454 28.334 28.738 0.083 0.000 0.911 56 Q HN 0.366 nan 8.270 nan 0.000 0.438 57 T N -2.664 111.884 114.554 -0.009 0.000 3.134 57 T HA 0.292 4.644 4.350 0.005 0.000 0.260 57 T C -0.451 173.970 174.700 -0.465 0.000 1.027 57 T CA -0.361 61.631 62.100 -0.180 0.000 0.913 57 T CB -0.101 68.639 68.868 -0.212 0.000 1.046 57 T HN 0.164 nan 8.240 nan 0.000 0.553 58 H N -1.274 117.666 119.070 -0.216 0.000 2.977 58 H HA 0.437 4.996 4.556 0.005 0.000 0.350 58 H C 0.800 176.107 175.328 -0.035 0.000 1.238 58 H CA -0.904 55.027 56.048 -0.194 0.000 1.124 58 H CB 1.037 30.526 29.762 -0.455 0.000 1.866 58 H HN 0.007 nan 8.280 nan 0.000 0.550 59 H N 0.903 120.019 119.070 0.077 0.000 2.333 59 H HA 0.042 4.601 4.556 0.004 0.000 0.302 59 H C 0.623 175.994 175.328 0.072 0.000 1.075 59 H CA 0.805 56.880 56.048 0.045 0.000 1.348 59 H CB 0.369 30.145 29.762 0.023 0.000 1.393 59 H HN 0.484 nan 8.280 nan 0.000 0.509 60 I N 2.084 122.734 120.570 0.134 0.000 2.872 60 I HA -0.051 4.121 4.170 0.005 0.000 0.291 60 I C -0.349 175.873 176.117 0.175 0.000 1.216 60 I CA 0.418 61.799 61.300 0.135 0.000 1.424 60 I CB 0.182 38.378 38.000 0.327 0.000 1.351 60 I HN 0.153 nan 8.210 nan 0.000 0.592 61 K N 7.487 127.878 120.400 -0.016 0.000 2.480 61 K HA 0.539 4.862 4.320 0.005 0.000 0.258 61 K C -2.646 173.809 176.600 -0.242 0.000 0.990 61 K CA -1.688 54.464 56.287 -0.225 0.000 0.857 61 K CB 1.759 34.132 32.500 -0.211 0.000 1.384 61 K HN 0.302 nan 8.250 nan 0.000 0.446 62 P HA 0.136 nan 4.420 nan 0.000 0.287 62 P C 0.334 177.595 177.300 -0.066 0.000 1.294 62 P CA -0.409 62.467 63.100 -0.374 0.000 0.776 62 P CB 1.082 32.405 31.700 -0.628 0.000 0.889 63 L N 4.110 125.345 121.223 0.020 0.000 2.102 63 L HA 0.353 4.696 4.340 0.005 0.000 0.202 63 L C 0.621 177.498 176.870 0.012 0.000 1.076 63 L CA 1.588 56.345 54.840 -0.138 0.000 0.761 63 L CB -0.495 41.372 42.059 -0.319 0.000 0.921 63 L HN 0.510 nan 8.230 nan 0.000 0.444 64 A N -1.414 121.427 122.820 0.035 0.000 2.610 64 A HA 0.563 4.886 4.320 0.005 0.000 0.291 64 A C -1.624 175.986 177.584 0.043 0.000 1.086 64 A CA -0.606 51.482 52.037 0.084 0.000 0.677 64 A CB 0.657 19.743 19.000 0.143 0.000 1.278 64 A HN 0.021 nan 8.150 nan 0.000 0.414 65 L N 2.101 123.350 121.223 0.043 0.000 2.275 65 L HA 0.346 4.689 4.340 0.005 0.000 0.288 65 L C 0.216 177.113 176.870 0.044 0.000 1.046 65 L CA -0.651 54.202 54.840 0.021 0.000 0.805 65 L CB 1.287 43.341 42.059 -0.008 0.000 1.193 65 L HN 0.789 nan 8.230 nan 0.000 0.426 66 N N 3.625 122.347 118.700 0.036 0.000 2.422 66 N HA 0.284 5.027 4.740 0.005 0.000 0.264 66 N C -0.249 175.288 175.510 0.045 0.000 1.063 66 N CA 0.212 53.293 53.050 0.052 0.000 0.959 66 N CB 1.175 39.689 38.487 0.046 0.000 1.087 66 N HN 0.819 nan 8.380 nan 0.000 0.483 67 A N 2.802 125.656 122.820 0.057 0.000 1.574 67 A HA -0.228 4.095 4.320 0.005 0.000 0.304 67 A C -0.465 177.133 177.584 0.024 0.000 0.927 67 A CA -0.138 51.922 52.037 0.039 0.000 0.514 67 A CB -1.254 17.756 19.000 0.017 0.000 1.812 67 A HN 0.737 nan 8.150 nan 0.000 0.245 68 L N 5.059 126.315 121.223 0.055 0.000 2.255 68 L HA 0.637 4.979 4.340 0.005 0.000 0.289 68 L C -0.035 176.866 176.870 0.052 0.000 1.046 68 L CA -0.205 54.681 54.840 0.076 0.000 0.816 68 L CB 1.410 43.549 42.059 0.133 0.000 1.197 68 L HN 0.699 nan 8.230 nan 0.000 0.427 69 V N 6.955 126.835 119.914 -0.057 0.000 2.432 69 V HA 0.372 4.494 4.120 0.005 0.000 0.275 69 V C -0.341 175.649 176.094 -0.174 0.000 1.043 69 V CA -0.376 61.768 62.300 -0.260 0.000 0.925 69 V CB 0.332 31.796 31.823 -0.597 0.000 0.985 69 V HN 0.708 nan 8.190 nan 0.000 0.466 70 F N 4.513 124.512 119.950 0.082 0.000 2.781 70 F HA -0.183 4.346 4.527 0.004 0.000 0.350 70 F C 0.827 176.612 175.800 -0.025 0.000 1.048 70 F CA 0.470 58.456 58.000 -0.023 0.000 1.134 70 F CB -2.425 36.552 39.000 -0.038 0.000 1.440 70 F HN 0.658 nan 8.300 nan 0.000 0.799 71 F N -0.105 119.924 119.950 0.132 0.000 2.456 71 F HA 0.149 4.679 4.527 0.004 0.000 0.298 71 F C 1.112 176.942 175.800 0.049 0.000 1.104 71 F CA 0.573 58.605 58.000 0.052 0.000 1.435 71 F CB -0.158 38.835 39.000 -0.011 0.000 1.078 71 F HN 0.193 nan 8.300 nan 0.000 0.546 72 N N 0.667 118.882 118.700 -0.809 0.000 2.477 72 N HA 0.129 4.872 4.740 0.005 0.000 0.284 72 N C -0.597 174.766 175.510 -0.245 0.000 1.182 72 N CA -0.281 52.461 53.050 -0.513 0.000 0.949 72 N CB 0.453 38.497 38.487 -0.739 0.000 1.204 72 N HN 0.228 nan 8.380 nan 0.000 0.526 73 N N -0.980 117.633 118.700 -0.146 0.000 2.714 73 N HA -0.197 4.546 4.740 0.005 0.000 0.252 73 N C -1.053 174.413 175.510 -0.072 0.000 1.014 73 N CA 0.718 53.707 53.050 -0.101 0.000 0.735 73 N CB -0.534 37.878 38.487 -0.124 0.000 0.924 73 N HN 0.460 nan 8.380 nan 0.000 0.540 74 R N 0.666 121.152 120.500 -0.024 0.000 2.720 74 R HA 0.346 4.689 4.340 0.005 0.000 0.272 74 R C 0.417 176.731 176.300 0.023 0.000 0.991 74 R CA -0.748 55.358 56.100 0.009 0.000 1.010 74 R CB 0.636 30.972 30.300 0.061 0.000 1.141 74 R HN 0.268 nan 8.270 nan 0.000 0.494 75 D N -0.150 120.264 120.400 0.022 0.000 2.447 75 D HA -0.021 4.622 4.640 0.005 0.000 0.265 75 D C 0.889 177.219 176.300 0.050 0.000 1.250 75 D CA -0.472 53.538 54.000 0.018 0.000 1.046 75 D CB 0.365 41.169 40.800 0.007 0.000 1.095 75 D HN 0.420 nan 8.370 nan 0.000 0.555 76 E N -0.294 119.925 120.200 0.031 0.000 2.097 76 E HA -0.271 4.082 4.350 0.005 0.000 0.196 76 E C 1.788 178.447 176.600 0.098 0.000 1.000 76 E CA 1.911 58.342 56.400 0.051 0.000 0.804 76 E CB -0.093 29.621 29.700 0.023 0.000 0.740 76 E HN 0.523 nan 8.360 nan 0.000 0.454 77 K N -0.919 119.522 120.400 0.068 0.000 2.025 77 K HA -0.093 4.230 4.320 0.005 0.000 0.207 77 K C 2.164 178.810 176.600 0.076 0.000 1.049 77 K CA 1.436 57.762 56.287 0.065 0.000 0.933 77 K CB -0.571 31.954 32.500 0.043 0.000 0.714 77 K HN 0.254 nan 8.250 nan 0.000 0.438 78 G N 0.613 109.460 108.800 0.078 0.000 2.422 78 G HA2 -0.301 3.662 3.960 0.005 0.000 0.218 78 G HA3 -0.301 3.662 3.960 0.005 0.000 0.218 78 G C 1.506 176.466 174.900 0.099 0.000 1.146 78 G CA 1.034 46.182 45.100 0.081 0.000 0.769 78 G HN 0.493 nan 8.290 nan 0.000 0.547 79 H N 1.165 120.257 119.070 0.036 0.000 2.387 79 H HA -0.098 4.461 4.556 0.004 0.000 0.299 79 H C 2.453 177.810 175.328 0.049 0.000 1.090 79 H CA 1.742 57.816 56.048 0.042 0.000 1.332 79 H CB -0.234 29.545 29.762 0.029 0.000 1.386 79 H HN 0.423 nan 8.280 nan 0.000 0.516 80 N N 0.457 119.195 118.700 0.063 0.000 2.166 80 N HA -0.142 4.601 4.740 0.005 0.000 0.186 80 N C 1.898 177.395 175.510 -0.021 0.000 1.019 80 N CA 1.586 54.645 53.050 0.015 0.000 0.856 80 N CB -0.013 38.520 38.487 0.076 0.000 0.993 80 N HN 0.480 nan 8.380 nan 0.000 0.426 81 E N -0.338 119.866 120.200 0.007 0.000 2.077 81 E HA -0.139 4.213 4.350 0.005 0.000 0.193 81 E C 1.731 178.335 176.600 0.005 0.000 0.989 81 E CA 0.823 57.233 56.400 0.016 0.000 0.800 81 E CB 0.008 29.730 29.700 0.037 0.000 0.746 81 E HN 0.390 nan 8.360 nan 0.000 0.452 82 I N 1.166 121.727 120.570 -0.015 0.000 2.179 82 I HA -0.244 3.929 4.170 0.005 0.000 0.242 82 I C 2.307 178.411 176.117 -0.021 0.000 1.088 82 I CA 1.137 62.435 61.300 -0.004 0.000 1.357 82 I CB -0.804 37.196 38.000 0.000 0.000 1.051 82 I HN 0.173 nan 8.210 nan 0.000 0.409 83 I N 0.672 121.158 120.570 -0.139 0.000 2.252 83 I HA -0.210 3.963 4.170 0.005 0.000 0.245 83 I C 2.550 178.687 176.117 0.033 0.000 1.102 83 I CA 1.340 62.594 61.300 -0.076 0.000 1.385 83 I CB -1.677 36.206 38.000 -0.196 0.000 1.064 83 I HN 0.213 nan 8.210 nan 0.000 0.414 84 T N 0.300 114.858 114.554 0.006 0.000 2.708 84 T HA -0.229 4.124 4.350 0.005 0.000 0.266 84 T C 1.845 176.564 174.700 0.030 0.000 1.037 84 T CA 1.651 63.765 62.100 0.023 0.000 1.146 84 T CB -0.193 68.685 68.868 0.016 0.000 0.865 84 T HN 0.405 nan 8.240 nan 0.000 0.435 85 E N -0.139 120.085 120.200 0.040 0.000 2.106 85 E HA -0.117 4.236 4.350 0.005 0.000 0.192 85 E C 1.893 178.521 176.600 0.047 0.000 0.984 85 E CA 0.719 57.141 56.400 0.036 0.000 0.806 85 E CB -0.208 29.518 29.700 0.042 0.000 0.750 85 E HN 0.468 nan 8.360 nan 0.000 0.458 86 F N 1.685 121.600 119.950 -0.059 0.000 2.134 86 F HA -0.102 4.427 4.527 0.005 0.000 0.299 86 F C 1.944 177.681 175.800 -0.105 0.000 1.097 86 F CA 1.483 59.437 58.000 -0.076 0.000 1.264 86 F CB 0.045 39.004 39.000 -0.069 0.000 1.001 86 F HN -0.117 nan 8.300 nan 0.000 0.479 87 K N 0.165 120.551 120.400 -0.023 0.000 2.097 87 K HA -0.024 4.299 4.320 0.005 0.000 0.206 87 K C 1.540 178.019 176.600 -0.202 0.000 1.049 87 K CA 0.704 56.919 56.287 -0.121 0.000 0.933 87 K CB -0.840 31.666 32.500 0.011 0.000 0.717 87 K HN 0.364 nan 8.250 nan 0.000 0.442 92 T N 1.061 115.549 114.554 -0.110 0.000 2.777 92 T HA -0.115 4.238 4.350 0.005 0.000 0.266 92 T C 1.943 176.609 174.700 -0.057 0.000 1.040 92 T CA 1.598 63.662 62.100 -0.060 0.000 1.141 92 T CB -0.369 68.459 68.868 -0.067 0.000 0.868 92 T HN 0.183 nan 8.240 nan 0.000 0.444 93 C N 1.253 120.483 119.300 -0.117 0.000 2.429 93 C HA -0.016 4.447 4.460 0.005 0.000 0.277 93 C C 2.768 177.735 174.990 -0.038 0.000 1.262 93 C CA 0.549 59.508 59.018 -0.098 0.000 1.733 93 C CB -0.746 26.897 27.740 -0.161 0.000 2.010 93 C HN 0.586 nan 8.230 nan 0.000 0.483 94 K N 0.335 120.735 120.400 0.000 0.000 2.057 94 K HA -0.153 4.170 4.320 0.005 0.000 0.207 94 K C 1.882 178.513 176.600 0.052 0.000 1.049 94 K CA 1.831 58.162 56.287 0.074 0.000 0.931 94 K CB -0.249 32.359 32.500 0.180 0.000 0.714 94 K HN 0.429 nan 8.250 nan 0.000 0.440 95 T N 1.403 115.985 114.554 0.046 0.000 2.821 95 T HA -0.046 4.307 4.350 0.005 0.000 0.267 95 T C 1.578 176.322 174.700 0.074 0.000 1.046 95 T CA 1.083 63.218 62.100 0.058 0.000 1.139 95 T CB 0.035 68.939 68.868 0.059 0.000 0.871 95 T HN 0.181 nan 8.240 nan 0.000 0.454 96 L N -0.021 121.240 121.223 0.063 0.000 2.554 96 L HA 0.321 4.664 4.340 0.005 0.000 0.225 96 L C 1.675 178.553 176.870 0.013 0.000 1.104 96 L CA 0.195 55.092 54.840 0.094 0.000 0.866 96 L CB -0.236 41.886 42.059 0.106 0.000 1.047 96 L HN 0.447 nan 8.230 nan 0.000 0.468 97 G N 1.173 109.966 108.800 -0.012 0.000 2.212 97 G HA2 -0.225 3.738 3.960 0.005 0.000 0.255 97 G HA3 -0.225 3.738 3.960 0.005 0.000 0.255 97 G C 0.032 174.874 174.900 -0.097 0.000 1.062 97 G CA -0.036 45.036 45.100 -0.045 0.000 0.815 97 G HN 0.086 nan 8.290 nan 0.000 0.497 98 V N 0.292 120.148 119.914 -0.097 0.000 2.555 98 V HA 0.289 4.412 4.120 0.005 0.000 0.286 98 V C 1.691 177.707 176.094 -0.129 0.000 1.044 98 V CA 0.836 63.069 62.300 -0.113 0.000 1.026 98 V CB 1.586 33.356 31.823 -0.089 0.000 0.981 98 V HN 0.479 nan 8.190 nan 0.000 0.480 99 K N 3.334 123.632 120.400 -0.170 0.000 2.098 99 K HA 0.050 4.373 4.320 0.005 0.000 0.203 99 K C -0.259 176.052 176.600 -0.481 0.000 1.051 99 K CA 0.886 56.954 56.287 -0.365 0.000 0.957 99 K CB 0.201 32.404 32.500 -0.496 0.000 0.738 99 K HN 0.637 nan 8.250 nan 0.000 0.447 100 Y N -0.891 119.376 120.300 -0.053 0.000 2.602 100 Y HA 0.461 5.014 4.550 0.005 0.000 0.342 100 Y C -0.813 175.096 175.900 0.016 0.000 1.029 100 Y CA -1.184 56.918 58.100 0.004 0.000 1.080 100 Y CB 2.164 40.644 38.460 0.033 0.000 1.284 100 Y HN -0.405 nan 8.280 nan 0.000 0.485 101 V N 2.575 122.647 119.914 0.263 0.000 2.483 101 V HA 0.366 4.488 4.120 0.005 0.000 0.297 101 V C -0.792 175.410 176.094 0.181 0.000 1.027 101 V CA -0.949 61.459 62.300 0.180 0.000 0.855 101 V CB 1.723 33.667 31.823 0.202 0.000 0.995 101 V HN 0.546 nan 8.190 nan 0.000 0.424 102 V N 4.380 124.367 119.914 0.122 0.000 2.530 102 V HA 0.680 4.803 4.120 0.005 0.000 0.282 102 V C 0.598 176.720 176.094 0.047 0.000 1.048 102 V CA -0.100 62.245 62.300 0.074 0.000 0.997 102 V CB 1.496 33.364 31.823 0.075 0.000 0.987 102 V HN 0.982 nan 8.190 nan 0.000 0.477 103 A N 5.176 127.988 122.820 -0.013 0.000 2.318 103 A HA 0.797 5.119 4.320 0.005 0.000 0.317 103 A C -0.782 176.865 177.584 0.105 0.000 1.159 103 A CA -0.501 51.501 52.037 -0.058 0.000 0.799 103 A CB 1.401 20.127 19.000 -0.457 0.000 1.194 103 A HN 0.616 nan 8.150 nan 0.000 0.479 104 V N 4.520 124.577 119.914 0.238 0.000 2.459 104 V HA 0.404 4.527 4.120 0.005 0.000 0.295 104 V C -2.302 174.037 176.094 0.409 0.000 1.029 104 V CA -1.747 60.705 62.300 0.253 0.000 0.874 104 V CB 1.671 33.553 31.823 0.097 0.000 0.985 104 V HN 0.793 nan 8.190 nan 0.000 0.438 105 P HA 0.167 nan 4.420 nan 0.000 0.272 105 P C -0.451 176.910 177.300 0.102 0.000 1.230 105 P CA -0.540 62.580 63.100 0.033 0.000 0.788 105 P CB 0.503 32.215 31.700 0.020 0.000 0.949 106 L N 2.926 124.076 121.223 -0.123 0.000 2.540 106 L HA 0.077 4.419 4.340 0.005 0.000 0.276 106 L C -0.781 175.867 176.870 -0.371 0.000 1.212 106 L CA 0.487 55.168 54.840 -0.264 0.000 0.893 106 L CB -0.031 41.850 42.059 -0.297 0.000 1.138 106 L HN 0.041 nan 8.230 nan 0.000 0.491 107 V N 5.653 125.102 119.914 -0.775 0.000 2.398 107 V HA 0.682 4.805 4.120 0.005 0.000 0.286 107 V C 0.205 175.991 176.094 -0.513 0.000 1.026 107 V CA -0.132 61.859 62.300 -0.514 0.000 0.868 107 V CB 1.293 32.854 31.823 -0.436 0.000 0.982 107 V HN 0.982 nan 8.190 nan 0.000 0.443 108 T N 2.456 116.834 114.554 -0.294 0.000 2.802 108 T HA 0.347 4.700 4.350 0.005 0.000 0.311 108 T C 0.256 174.875 174.700 -0.135 0.000 1.405 108 T CA -0.423 61.542 62.100 -0.225 0.000 1.016 108 T CB 2.117 70.856 68.868 -0.215 0.000 1.352 108 T HN 0.697 nan 8.240 nan 0.000 0.498 109 E N 0.341 120.477 120.200 -0.106 0.000 2.447 109 E HA 0.079 4.432 4.350 0.005 0.000 0.195 109 E C 0.635 177.194 176.600 -0.069 0.000 1.028 109 E CA -0.119 56.238 56.400 -0.072 0.000 0.876 109 E CB 0.434 30.099 29.700 -0.060 0.000 0.885 109 E HN 0.501 nan 8.360 nan 0.000 0.500 110 Q N 2.247 121.999 119.800 -0.080 0.000 2.337 110 Q HA 0.030 4.373 4.340 0.005 0.000 0.270 110 Q C -0.737 175.222 176.000 -0.068 0.000 1.002 110 Q CA 0.185 55.945 55.803 -0.070 0.000 0.888 110 Q CB 0.583 29.276 28.738 -0.075 0.000 1.222 110 Q HN -0.119 nan 8.270 nan 0.000 0.400 111 K N 4.688 125.054 120.400 -0.057 0.000 2.276 111 K HA 0.361 4.684 4.320 0.005 0.000 0.285 111 K C -0.718 175.850 176.600 -0.054 0.000 1.062 111 K CA 0.030 56.285 56.287 -0.053 0.000 0.918 111 K CB 0.693 33.166 32.500 -0.045 0.000 1.055 111 K HN 0.522 nan 8.250 nan 0.000 0.477 112 I N 3.085 123.620 120.570 -0.058 0.000 2.498 112 I HA 0.142 4.315 4.170 0.005 0.000 0.290 112 I C 0.108 176.193 176.117 -0.053 0.000 1.032 112 I CA -1.468 59.797 61.300 -0.058 0.000 1.073 112 I CB 1.920 39.878 38.000 -0.070 0.000 1.251 112 I HN 0.322 nan 8.210 nan 0.000 0.426 113 V N 2.826 122.712 119.914 -0.047 0.000 2.872 113 V HA 0.115 4.238 4.120 0.005 0.000 0.307 113 V C 1.209 177.274 176.094 -0.047 0.000 1.072 113 V CA -0.145 62.129 62.300 -0.044 0.000 1.148 113 V CB 0.250 32.050 31.823 -0.038 0.000 0.954 113 V HN 0.816 nan 8.190 nan 0.000 0.490 114 K N 1.274 121.646 120.400 -0.046 0.000 2.152 114 K HA -0.121 4.201 4.320 0.005 0.000 0.206 114 K C 1.935 178.507 176.600 -0.047 0.000 1.048 114 K CA 1.803 58.060 56.287 -0.049 0.000 0.933 114 K CB -0.053 32.419 32.500 -0.047 0.000 0.721 114 K HN 0.793 nan 8.250 nan 0.000 0.447 115 E N 0.623 120.798 120.200 -0.041 0.000 2.274 115 E HA -0.167 4.186 4.350 0.005 0.000 0.194 115 E C 1.724 178.301 176.600 -0.039 0.000 0.996 115 E CA 0.808 57.185 56.400 -0.038 0.000 0.840 115 E CB 0.205 29.885 29.700 -0.033 0.000 0.772 115 E HN 0.410 nan 8.360 nan 0.000 0.491 116 E N 0.368 120.542 120.200 -0.043 0.000 2.158 116 E HA -0.044 4.309 4.350 0.005 0.000 0.191 116 E C 2.088 178.656 176.600 -0.053 0.000 0.982 116 E CA 0.249 56.623 56.400 -0.045 0.000 0.823 116 E CB 0.130 29.802 29.700 -0.046 0.000 0.766 116 E HN 0.159 nan 8.360 nan 0.000 0.468 117 I N 1.043 121.578 120.570 -0.059 0.000 2.286 117 I HA -0.222 3.951 4.170 0.005 0.000 0.245 117 I C 2.634 178.715 176.117 -0.059 0.000 1.104 117 I CA 0.953 62.209 61.300 -0.073 0.000 1.397 117 I CB -0.183 37.771 38.000 -0.077 0.000 1.072 117 I HN 0.067 nan 8.210 nan 0.000 0.417 118 K N 1.580 121.951 120.400 -0.048 0.000 2.025 118 K HA -0.243 4.080 4.320 0.005 0.000 0.207 118 K C 2.256 178.840 176.600 -0.026 0.000 1.049 118 K CA 1.554 57.819 56.287 -0.038 0.000 0.933 118 K CB -0.038 32.437 32.500 -0.043 0.000 0.714 118 K HN 0.079 nan 8.250 nan 0.000 0.438 119 K N 0.248 120.631 120.400 -0.029 0.000 2.057 119 K HA -0.139 4.184 4.320 0.005 0.000 0.207 119 K C 2.248 178.840 176.600 -0.013 0.000 1.049 119 K CA 1.700 57.974 56.287 -0.022 0.000 0.931 119 K CB -0.212 32.272 32.500 -0.026 0.000 0.714 119 K HN 0.107 nan 8.250 nan 0.000 0.440 120 S N -0.131 115.556 115.700 -0.022 0.000 2.355 120 S HA -0.107 4.366 4.470 0.005 0.000 0.222 120 S C 1.942 176.558 174.600 0.026 0.000 1.031 120 S CA 1.803 59.995 58.200 -0.014 0.000 0.993 120 S CB -0.287 62.885 63.200 -0.046 0.000 0.859 120 S HN 0.395 nan 8.310 nan 0.000 0.453 121 S N 0.734 116.447 115.700 0.021 0.000 2.370 121 S HA -0.082 4.391 4.470 0.005 0.000 0.226 121 S C 1.902 176.600 174.600 0.163 0.000 1.033 121 S CA 1.456 59.744 58.200 0.147 0.000 1.011 121 S CB -0.573 62.692 63.200 0.108 0.000 0.852 121 S HN 0.418 nan 8.310 nan 0.000 0.457 122 V N 2.305 122.255 119.914 0.061 0.000 2.358 122 V HA -0.172 3.951 4.120 0.005 0.000 0.246 122 V C 2.079 178.189 176.094 0.027 0.000 1.047 122 V CA 1.820 64.135 62.300 0.025 0.000 1.035 122 V CB -0.712 31.106 31.823 -0.008 0.000 0.658 122 V HN 0.367 nan 8.190 nan 0.000 0.452 123 D N 0.020 120.439 120.400 0.032 0.000 2.097 123 D HA -0.131 4.511 4.640 0.005 0.000 0.195 123 D C 2.165 178.498 176.300 0.055 0.000 0.989 123 D CA 1.359 55.376 54.000 0.029 0.000 0.827 123 D CB -0.414 40.396 40.800 0.016 0.000 0.966 123 D HN 0.308 nan 8.370 nan 0.000 0.456 124 V N 0.961 120.938 119.914 0.104 0.000 2.358 124 V HA -0.187 3.936 4.120 0.005 0.000 0.246 124 V C 2.634 178.745 176.094 0.028 0.000 1.047 124 V CA 1.054 63.437 62.300 0.137 0.000 1.035 124 V CB -0.472 31.520 31.823 0.280 0.000 0.658 124 V HN 0.186 nan 8.190 nan 0.000 0.452 125 L N -0.224 121.007 121.223 0.013 0.000 2.131 125 L HA -0.174 4.168 4.340 0.005 0.000 0.210 125 L C 2.577 179.387 176.870 -0.099 0.000 1.092 125 L CA 1.788 56.548 54.840 -0.134 0.000 0.759 125 L CB -0.843 41.140 42.059 -0.126 0.000 0.903 125 L HN 0.371 nan 8.230 nan 0.000 0.435 126 T N -1.216 113.315 114.554 -0.038 0.000 2.821 126 T HA -0.213 4.139 4.350 0.005 0.000 0.267 126 T C 1.759 176.451 174.700 -0.014 0.000 1.046 126 T CA 1.388 63.476 62.100 -0.020 0.000 1.139 126 T CB -0.039 68.827 68.868 -0.003 0.000 0.871 126 T HN 0.400 nan 8.240 nan 0.000 0.454 127 E N 0.843 121.038 120.200 -0.008 0.000 2.072 127 E HA -0.078 4.275 4.350 0.005 0.000 0.191 127 E C 2.100 178.676 176.600 -0.040 0.000 0.985 127 E CA 0.771 57.177 56.400 0.010 0.000 0.801 127 E CB -0.226 29.511 29.700 0.062 0.000 0.750 127 E HN 0.424 nan 8.360 nan 0.000 0.452 128 L N 0.511 121.629 121.223 -0.175 0.000 2.046 128 L HA -0.164 4.179 4.340 0.005 0.000 0.208 128 L C 2.815 179.608 176.870 -0.128 0.000 1.077 128 L CA 1.217 55.810 54.840 -0.413 0.000 0.747 128 L CB -0.591 40.959 42.059 -0.848 0.000 0.896 128 L HN 0.210 nan 8.230 nan 0.000 0.432 129 S N -0.104 115.556 115.700 -0.067 0.000 2.359 129 S HA -0.219 4.254 4.470 0.005 0.000 0.224 129 S C 1.650 176.302 174.600 0.087 0.000 1.035 129 S CA 1.738 59.960 58.200 0.036 0.000 1.018 129 S CB -0.227 62.984 63.200 0.019 0.000 0.876 129 S HN 0.397 nan 8.310 nan 0.000 0.448 130 D N 1.160 121.600 120.400 0.066 0.000 2.123 130 D HA -0.070 4.573 4.640 0.005 0.000 0.196 130 D C 1.878 178.256 176.300 0.131 0.000 0.992 130 D CA 1.262 55.311 54.000 0.083 0.000 0.833 130 D CB -0.427 40.412 40.800 0.065 0.000 0.954 130 D HN 0.481 nan 8.370 nan 0.000 0.455 131 I N 0.895 121.570 120.570 0.175 0.000 2.315 131 I HA -0.211 3.962 4.170 0.005 0.000 0.248 131 I C 2.381 178.705 176.117 0.345 0.000 1.117 131 I CA 0.896 62.355 61.300 0.264 0.000 1.404 131 I CB -0.103 38.098 38.000 0.336 0.000 1.071 131 I HN -0.077 nan 8.210 nan 0.000 0.419 132 A N 0.170 123.207 122.820 0.362 0.000 2.014 132 A HA -0.136 4.187 4.320 0.005 0.000 0.218 132 A C 2.155 179.893 177.584 0.257 0.000 1.163 132 A CA 0.969 53.205 52.037 0.332 0.000 0.652 132 A CB -0.311 18.894 19.000 0.342 0.000 0.808 132 A HN 0.310 nan 8.150 nan 0.000 0.449 133 E N 0.232 120.539 120.200 0.178 0.000 2.065 133 E HA -0.204 4.149 4.350 0.005 0.000 0.201 133 E C -0.378 176.261 176.600 0.066 0.000 1.016 133 E CA 1.952 58.415 56.400 0.105 0.000 0.818 133 E CB -1.750 27.995 29.700 0.075 0.000 0.749 133 E HN 0.588 nan 8.360 nan 0.000 0.453 134 P HA -0.142 nan 4.420 nan 0.000 0.225 134 P C 0.942 178.111 177.300 -0.218 0.000 1.148 134 P CA 1.243 64.274 63.100 -0.115 0.000 0.779 134 P CB -0.202 31.385 31.700 -0.188 0.000 0.780 135 Y N -0.434 119.861 120.300 -0.009 0.000 2.510 135 Y HA 0.316 4.869 4.550 0.004 0.000 0.273 135 Y C 2.087 177.963 175.900 -0.041 0.000 1.119 135 Y CA 0.771 58.852 58.100 -0.031 0.000 1.286 135 Y CB -0.495 37.933 38.460 -0.053 0.000 1.061 135 Y HN 0.042 nan 8.280 nan 0.000 0.542 136 G N 0.615 109.475 108.800 0.100 0.000 2.153 136 G HA2 -0.275 3.688 3.960 0.005 0.000 0.252 136 G HA3 -0.275 3.688 3.960 0.005 0.000 0.252 136 G C -0.085 174.815 174.900 0.000 0.000 0.994 136 G CA 0.319 45.437 45.100 0.030 0.000 0.698 136 G HN 0.141 nan 8.290 nan 0.000 0.521 137 V N 0.264 120.205 119.914 0.045 0.000 2.567 137 V HA 0.498 4.621 4.120 0.005 0.000 0.289 137 V C 0.670 176.786 176.094 0.036 0.000 1.049 137 V CA -0.224 62.067 62.300 -0.015 0.000 0.969 137 V CB 1.660 33.464 31.823 -0.032 0.000 0.995 137 V HN 0.325 nan 8.190 nan 0.000 0.471 138 K N 4.010 124.403 120.400 -0.012 0.000 2.156 138 K HA 0.664 4.987 4.320 0.005 0.000 0.254 138 K C -1.103 175.725 176.600 0.379 0.000 0.950 138 K CA -0.580 55.807 56.287 0.167 0.000 0.849 138 K CB 2.059 34.559 32.500 -0.001 0.000 1.100 138 K HN 0.469 nan 8.250 nan 0.000 0.434 139 I N 1.809 122.630 120.570 0.418 0.000 2.359 139 I HA 0.308 4.481 4.170 0.005 0.000 0.294 139 I C -0.335 175.951 176.117 0.281 0.000 0.987 139 I CA -0.538 60.938 61.300 0.294 0.000 1.225 139 I CB 1.794 39.844 38.000 0.084 0.000 1.366 139 I HN 0.570 nan 8.210 nan 0.000 0.466 140 A N 7.003 129.939 122.820 0.193 0.000 2.293 140 A HA 0.582 4.905 4.320 0.005 0.000 0.312 140 A C -0.786 176.763 177.584 -0.058 0.000 1.309 140 A CA -0.546 51.513 52.037 0.038 0.000 0.839 140 A CB 0.702 19.730 19.000 0.047 0.000 1.155 140 A HN 0.643 nan 8.150 nan 0.000 0.501 141 L N 2.167 123.321 121.223 -0.116 0.000 2.369 141 L HA 0.321 4.664 4.340 0.005 0.000 0.279 141 L C 0.347 177.227 176.870 0.017 0.000 1.108 141 L CA 0.488 55.288 54.840 -0.067 0.000 0.852 141 L CB 0.491 42.513 42.059 -0.062 0.000 1.169 141 L HN 0.702 nan 8.230 nan 0.000 0.452 142 E N 5.838 126.056 120.200 0.029 0.000 2.035 142 E HA 0.214 4.566 4.350 0.005 0.000 0.271 142 E C -1.012 175.589 176.600 0.002 0.000 0.953 142 E CA -0.833 55.551 56.400 -0.026 0.000 0.777 142 E CB 0.363 30.027 29.700 -0.059 0.000 1.104 142 E HN 0.539 nan 8.360 nan 0.000 0.408 143 F N 2.352 122.310 119.950 0.013 0.000 2.471 143 F HA 0.398 4.928 4.527 0.005 0.000 0.353 143 F C -0.649 175.055 175.800 -0.159 0.000 1.113 143 F CA -0.946 57.042 58.000 -0.020 0.000 1.262 143 F CB 0.474 39.478 39.000 0.007 0.000 1.146 143 F HN -0.044 nan 8.300 nan 0.000 0.578 144 V N 3.227 123.035 119.914 -0.176 0.000 2.384 144 V HA 0.457 4.580 4.120 0.005 0.000 0.287 144 V C 0.735 176.782 176.094 -0.078 0.000 1.020 144 V CA -0.670 61.279 62.300 -0.585 0.000 0.850 144 V CB 1.262 32.880 31.823 -0.341 0.000 0.987 144 V HN 1.133 nan 8.190 nan 0.000 0.436 145 G N 3.621 112.487 108.800 0.110 0.000 3.102 145 G HA2 0.136 4.099 3.960 0.005 0.000 0.264 145 G HA3 0.136 4.099 3.960 0.005 0.000 0.264 145 G C 0.079 175.126 174.900 0.246 0.000 0.788 145 G CA 0.084 45.338 45.100 0.257 0.000 2.029 145 G HN 0.700 nan 8.290 nan 0.000 0.608 146 H N 1.774 120.901 119.070 0.094 0.000 2.679 146 H HA 0.324 4.883 4.556 0.005 0.000 0.360 146 H C -1.957 173.382 175.328 0.019 0.000 1.105 146 H CA -1.785 54.306 56.048 0.073 0.000 1.196 146 H CB 3.363 33.168 29.762 0.072 0.000 1.636 146 H HN 0.083 nan 8.280 nan 0.000 0.531 147 P HA -0.065 nan 4.420 nan 0.000 0.228 147 P C 0.328 177.689 177.300 0.102 0.000 1.151 147 P CA 0.968 64.058 63.100 -0.017 0.000 0.770 147 P CB 0.462 32.076 31.700 -0.142 0.000 0.786 148 Q N -1.627 118.393 119.800 0.367 0.000 2.219 148 Q HA 0.138 4.480 4.340 0.005 0.000 0.209 148 Q C 0.288 176.302 176.000 0.023 0.000 0.854 148 Q CA -0.286 55.610 55.803 0.154 0.000 0.960 148 Q CB 0.366 29.180 28.738 0.128 0.000 1.116 148 Q HN 0.154 nan 8.270 nan 0.000 0.500 149 C N 1.572 120.913 119.300 0.068 0.000 2.307 149 C HA 0.197 4.660 4.460 0.005 0.000 0.340 149 C C 2.186 177.164 174.990 -0.020 0.000 1.275 149 C CA -0.037 58.974 59.018 -0.012 0.000 1.811 149 C CB 0.407 28.164 27.740 0.029 0.000 2.372 149 C HN 0.662 nan 8.230 nan 0.000 0.531 150 T N 2.477 116.989 114.554 -0.070 0.000 2.849 150 T HA -0.086 4.266 4.350 0.005 0.000 0.270 150 T C 0.477 175.148 174.700 -0.048 0.000 1.066 150 T CA 1.157 63.212 62.100 -0.076 0.000 1.130 150 T CB -0.280 68.515 68.868 -0.123 0.000 0.864 150 T HN 0.549 nan 8.240 nan 0.000 0.481 151 V N 3.549 123.453 119.914 -0.015 0.000 2.327 151 V HA 0.381 4.504 4.120 0.005 0.000 0.272 151 V C -0.058 176.087 176.094 0.085 0.000 1.019 151 V CA -0.886 61.425 62.300 0.017 0.000 0.814 151 V CB 0.904 32.754 31.823 0.046 0.000 1.040 151 V HN 0.581 nan 8.190 nan 0.000 0.440 152 N N 1.545 120.282 118.700 0.062 0.000 2.187 152 N HA 0.088 4.830 4.740 0.005 0.000 0.212 152 N C 0.331 175.926 175.510 0.141 0.000 1.152 152 N CA 0.054 53.184 53.050 0.134 0.000 0.872 152 N CB 0.811 39.350 38.487 0.087 0.000 1.025 152 N HN 0.604 nan 8.380 nan 0.000 0.514 153 T N -4.786 109.731 114.554 -0.062 0.000 2.906 153 T HA 0.374 4.727 4.350 0.005 0.000 0.295 153 T C 0.239 174.444 174.700 -0.824 0.000 1.075 153 T CA -0.921 61.001 62.100 -0.298 0.000 1.005 153 T CB 1.013 69.743 68.868 -0.230 0.000 1.136 153 T HN -0.084 nan 8.240 nan 0.000 0.498 154 F N 1.304 120.548 119.950 -1.178 0.000 2.102 154 F HA 0.004 4.534 4.527 0.004 0.000 0.298 154 F C 2.327 177.822 175.800 -0.509 0.000 1.105 154 F CA 2.017 59.326 58.000 -1.153 0.000 1.239 154 F CB -0.175 38.472 39.000 -0.587 0.000 0.991 154 F HN 0.794 nan 8.300 nan 0.000 0.474 155 E N 0.151 120.165 120.200 -0.310 0.000 2.110 155 E HA -0.259 4.093 4.350 0.005 0.000 0.193 155 E C 2.268 178.731 176.600 -0.229 0.000 0.988 155 E CA 1.484 57.754 56.400 -0.217 0.000 0.804 155 E CB -0.419 29.242 29.700 -0.065 0.000 0.745 155 E HN 0.651 nan 8.360 nan 0.000 0.458 156 Q N -0.521 119.132 119.800 -0.245 0.000 2.079 156 Q HA -0.155 4.188 4.340 0.005 0.000 0.200 156 Q C 2.039 177.921 176.000 -0.195 0.000 0.974 156 Q CA 1.541 57.237 55.803 -0.179 0.000 0.840 156 Q CB -0.232 28.418 28.738 -0.146 0.000 0.898 156 Q HN 0.341 nan 8.270 nan 0.000 0.430 157 A N -0.127 122.520 122.820 -0.289 0.000 1.898 157 A HA -0.196 4.127 4.320 0.005 0.000 0.216 157 A C 1.875 179.305 177.584 -0.256 0.000 1.181 157 A CA 1.259 53.165 52.037 -0.220 0.000 0.620 157 A CB -0.985 17.896 19.000 -0.198 0.000 0.819 157 A HN 0.654 nan 8.150 nan 0.000 0.442 158 Y N 0.510 120.475 120.300 -0.559 0.000 2.224 158 Y HA -0.173 4.380 4.550 0.006 0.000 0.289 158 Y C 2.311 178.046 175.900 -0.275 0.000 1.146 158 Y CA 2.029 59.825 58.100 -0.507 0.000 1.182 158 Y CB -0.213 37.797 38.460 -0.750 0.000 0.983 158 Y HN 0.535 nan 8.280 nan 0.000 0.524 159 E N -0.035 120.045 120.200 -0.199 0.000 2.077 159 E HA -0.208 4.145 4.350 0.005 0.000 0.193 159 E C 2.137 178.621 176.600 -0.195 0.000 0.989 159 E CA 1.618 57.914 56.400 -0.175 0.000 0.800 159 E CB -0.309 29.333 29.700 -0.096 0.000 0.746 159 E HN 0.586 nan 8.360 nan 0.000 0.452 160 I N 0.179 120.649 120.570 -0.168 0.000 2.142 160 I HA -0.267 3.906 4.170 0.005 0.000 0.240 160 I C 2.368 178.388 176.117 -0.163 0.000 1.078 160 I CA 0.759 61.986 61.300 -0.122 0.000 1.343 160 I CB -0.152 37.810 38.000 -0.062 0.000 1.046 160 I HN 0.064 nan 8.210 nan 0.000 0.405 161 V N 0.940 120.714 119.914 -0.235 0.000 2.332 161 V HA -0.311 3.812 4.120 0.005 0.000 0.248 161 V C 1.977 177.891 176.094 -0.299 0.000 1.055 161 V CA 2.315 64.453 62.300 -0.270 0.000 1.038 161 V CB -0.888 30.733 31.823 -0.337 0.000 0.651 161 V HN 0.444 nan 8.190 nan 0.000 0.450 162 N N -0.635 117.815 118.700 -0.417 0.000 2.244 162 N HA -0.124 4.619 4.740 0.005 0.000 0.183 162 N C 1.776 177.174 175.510 -0.188 0.000 1.016 162 N CA 1.587 54.429 53.050 -0.347 0.000 0.866 162 N CB -0.144 38.082 38.487 -0.435 0.000 0.980 162 N HN 0.416 nan 8.380 nan 0.000 0.430 163 T N -0.707 113.752 114.554 -0.159 0.000 2.942 163 T HA -0.000 4.353 4.350 0.005 0.000 0.265 163 T C 1.933 176.587 174.700 -0.076 0.000 1.062 163 T CA 0.484 62.526 62.100 -0.097 0.000 1.139 163 T CB -0.090 68.730 68.868 -0.080 0.000 0.883 163 T HN -0.024 nan 8.240 nan 0.000 0.468 164 V N 1.754 121.616 119.914 -0.086 0.000 2.427 164 V HA -0.091 4.032 4.120 0.005 0.000 0.248 164 V C 1.247 177.311 176.094 -0.049 0.000 1.051 164 V CA 1.099 63.362 62.300 -0.061 0.000 1.048 164 V CB -0.951 30.829 31.823 -0.070 0.000 0.666 164 V HN 0.670 nan 8.190 nan 0.000 0.456 165 N N 0.823 119.484 118.700 -0.066 0.000 2.705 165 N HA -0.203 4.540 4.740 0.005 0.000 0.255 165 N C -0.334 175.172 175.510 -0.007 0.000 1.008 165 N CA 0.454 53.479 53.050 -0.041 0.000 0.742 165 N CB -0.525 37.942 38.487 -0.033 0.000 0.906 165 N HN 0.363 nan 8.380 nan 0.000 0.541 166 R N 0.199 120.702 120.500 0.004 0.000 2.621 166 R HA 0.244 4.587 4.340 0.005 0.000 0.292 166 R C 0.333 176.688 176.300 0.092 0.000 0.969 166 R CA -0.700 55.425 56.100 0.042 0.000 0.887 166 R CB 1.108 31.432 30.300 0.039 0.000 1.180 166 R HN 0.096 nan 8.270 nan 0.000 0.450 167 D N 0.968 121.434 120.400 0.111 0.000 2.263 167 D HA -0.134 4.509 4.640 0.005 0.000 0.208 167 D C 1.065 177.524 176.300 0.265 0.000 0.971 167 D CA 1.259 55.359 54.000 0.168 0.000 0.867 167 D CB 0.212 41.078 40.800 0.110 0.000 0.929 167 D HN 0.499 nan 8.370 nan 0.000 0.492 168 N N -0.024 118.806 118.700 0.218 0.000 2.276 168 N HA -0.012 4.731 4.740 0.005 0.000 0.212 168 N C -0.646 175.094 175.510 0.383 0.000 1.127 168 N CA -0.062 53.151 53.050 0.272 0.000 0.834 168 N CB 0.339 38.920 38.487 0.157 0.000 1.014 168 N HN -0.139 nan 8.380 nan 0.000 0.491 169 V N -0.101 119.997 119.914 0.306 0.000 2.443 169 V HA 0.832 4.955 4.120 0.005 0.000 0.293 169 V C 0.373 176.304 176.094 -0.271 0.000 1.021 169 V CA -0.525 61.819 62.300 0.074 0.000 0.848 169 V CB 1.067 32.873 31.823 -0.028 0.000 0.998 169 V HN 0.433 nan 8.190 nan 0.000 0.424 170 G N 4.025 112.325 108.800 -0.834 0.000 3.058 170 G HA2 0.801 4.764 3.960 0.005 0.000 0.282 170 G HA3 0.801 4.764 3.960 0.005 0.000 0.282 170 G C -1.532 172.919 174.900 -0.748 0.000 1.248 170 G CA -0.720 43.534 45.100 -1.409 0.000 0.822 170 G HN 0.504 nan 8.290 nan 0.000 0.579 171 L N -0.347 120.533 121.223 -0.572 0.000 2.319 171 L HA 0.664 5.007 4.340 0.005 0.000 0.267 171 L C -0.686 176.125 176.870 -0.098 0.000 1.011 171 L CA -1.145 53.587 54.840 -0.179 0.000 0.818 171 L CB 2.438 44.509 42.059 0.020 0.000 1.316 171 L HN 0.181 nan 8.230 nan 0.000 0.432 172 V N 2.947 122.832 119.914 -0.048 0.000 2.357 172 V HA 0.286 4.409 4.120 0.005 0.000 0.284 172 V C -0.429 175.631 176.094 -0.056 0.000 1.018 172 V CA -0.475 61.739 62.300 -0.143 0.000 0.841 172 V CB 1.678 33.337 31.823 -0.273 0.000 0.991 172 V HN 0.391 nan 8.190 nan 0.000 0.437 173 L N 5.336 126.561 121.223 0.003 0.000 2.255 173 L HA 0.579 4.922 4.340 0.005 0.000 0.289 173 L C -0.317 176.606 176.870 0.088 0.000 1.046 173 L CA 0.416 55.355 54.840 0.166 0.000 0.816 173 L CB 1.047 43.201 42.059 0.158 0.000 1.197 173 L HN 0.621 nan 8.230 nan 0.000 0.427 174 D N 2.730 123.135 120.400 0.008 0.000 2.349 174 D HA 0.186 4.829 4.640 0.005 0.000 0.232 174 D C 0.535 176.965 176.300 0.217 0.000 1.071 174 D CA -0.134 53.908 54.000 0.071 0.000 0.832 174 D CB 2.037 42.891 40.800 0.090 0.000 1.086 174 D HN 0.662 nan 8.370 nan 0.000 0.504 175 S N 2.918 118.786 115.700 0.280 0.000 2.374 175 S HA -0.195 4.277 4.470 0.005 0.000 0.227 175 S C 1.573 176.445 174.600 0.453 0.000 1.037 175 S CA 0.871 59.344 58.200 0.455 0.000 1.024 175 S CB -0.309 63.188 63.200 0.494 0.000 0.861 175 S HN 0.672 nan 8.310 nan 0.000 0.456 176 F N 2.209 122.250 119.950 0.152 0.000 2.102 176 F HA -0.174 4.356 4.527 0.005 0.000 0.298 176 F C 2.430 178.346 175.800 0.194 0.000 1.105 176 F CA 1.842 59.904 58.000 0.102 0.000 1.239 176 F CB -0.450 38.503 39.000 -0.078 0.000 0.991 176 F HN 0.253 nan 8.300 nan 0.000 0.474 177 H N -0.924 118.318 119.070 0.287 0.000 2.387 177 H HA -0.177 4.382 4.556 0.004 0.000 0.299 177 H C 2.160 177.637 175.328 0.249 0.000 1.090 177 H CA 1.768 57.892 56.048 0.127 0.000 1.332 177 H CB -1.135 28.563 29.762 -0.107 0.000 1.386 177 H HN 0.418 nan 8.280 nan 0.000 0.516 178 F N 1.043 121.204 119.950 0.351 0.000 2.134 178 F HA -0.221 4.308 4.527 0.003 0.000 0.299 178 F C 2.914 178.873 175.800 0.265 0.000 1.097 178 F CA 1.714 59.969 58.000 0.424 0.000 1.264 178 F CB -0.232 38.897 39.000 0.215 0.000 1.001 178 F HN 0.233 nan 8.300 nan 0.000 0.479 179 H N 0.401 119.702 119.070 0.385 0.000 2.395 179 H HA 0.160 4.719 4.556 0.004 0.000 0.299 179 H C 1.243 176.554 175.328 -0.028 0.000 1.070 179 H CA 0.795 56.961 56.048 0.196 0.000 1.356 179 H CB -0.557 29.302 29.762 0.160 0.000 1.401 179 H HN 0.282 nan 8.280 nan 0.000 0.524 183 S N 0.697 116.148 115.700 -0.415 0.000 2.573 183 S HA 0.209 4.682 4.470 0.005 0.000 0.277 183 S C 0.446 174.740 174.600 -0.509 0.000 1.346 183 S CA -0.149 57.629 58.200 -0.704 0.000 1.034 183 S CB 0.981 63.239 63.200 -1.570 0.000 0.879 183 S HN 0.444 nan 8.310 nan 0.000 0.528 184 N N 1.290 119.826 118.700 -0.275 0.000 2.422 184 N HA 0.136 4.879 4.740 0.005 0.000 0.264 184 N C 0.740 176.345 175.510 0.158 0.000 1.063 184 N CA -0.353 52.682 53.050 -0.025 0.000 0.959 184 N CB 0.696 39.170 38.487 -0.021 0.000 1.087 184 N HN 0.536 nan 8.380 nan 0.000 0.483 185 I N 3.425 124.139 120.570 0.240 0.000 2.335 185 I HA -0.190 3.983 4.170 0.005 0.000 0.251 185 I C 1.722 177.864 176.117 0.042 0.000 1.129 185 I CA 1.481 62.889 61.300 0.179 0.000 1.402 185 I CB 0.073 38.141 38.000 0.113 0.000 1.069 185 I HN 0.547 nan 8.210 nan 0.000 0.424 186 E N 0.159 120.382 120.200 0.038 0.000 2.153 186 E HA -0.152 4.201 4.350 0.005 0.000 0.194 186 E C 2.336 178.936 176.600 -0.001 0.000 0.988 186 E CA 1.336 57.742 56.400 0.009 0.000 0.811 186 E CB -0.391 29.317 29.700 0.014 0.000 0.746 186 E HN 0.493 nan 8.360 nan 0.000 0.466 187 S N 0.994 116.708 115.700 0.024 0.000 2.402 187 S HA -0.108 4.365 4.470 0.005 0.000 0.229 187 S C 1.886 176.482 174.600 -0.006 0.000 1.021 187 S CA 0.526 58.760 58.200 0.057 0.000 0.974 187 S CB -0.115 63.178 63.200 0.157 0.000 0.800 187 S HN 0.134 nan 8.310 nan 0.000 0.484 188 L N 2.031 123.129 121.223 -0.208 0.000 2.072 188 L HA 0.069 4.411 4.340 0.005 0.000 0.205 188 L C 1.801 178.524 176.870 -0.244 0.000 1.079 188 L CA 1.754 56.292 54.840 -0.502 0.000 0.752 188 L CB -0.477 41.156 42.059 -0.711 0.000 0.906 188 L HN 0.068 nan 8.230 nan 0.000 0.436 189 K N -0.747 119.563 120.400 -0.150 0.000 2.280 189 K HA -0.133 4.190 4.320 0.005 0.000 0.202 189 K C 1.624 178.194 176.600 -0.050 0.000 1.047 189 K CA 1.282 57.517 56.287 -0.086 0.000 0.942 189 K CB -0.091 32.377 32.500 -0.053 0.000 0.739 189 K HN 0.554 nan 8.250 nan 0.000 0.457 190 Q N -0.145 119.625 119.800 -0.051 0.000 2.319 190 Q HA 0.194 4.536 4.340 0.005 0.000 0.202 190 Q C -0.032 175.940 176.000 -0.047 0.000 0.896 190 Q CA -0.389 55.399 55.803 -0.025 0.000 0.942 190 Q CB 0.968 29.703 28.738 -0.005 0.000 1.083 190 Q HN 0.156 nan 8.270 nan 0.000 0.510 191 A N 1.213 123.965 122.820 -0.113 0.000 2.286 191 A HA 0.180 4.502 4.320 0.005 0.000 0.286 191 A C -0.402 177.202 177.584 0.034 0.000 1.097 191 A CA -0.530 51.381 52.037 -0.209 0.000 0.821 191 A CB 0.567 19.367 19.000 -0.333 0.000 1.076 191 A HN 0.050 nan 8.150 nan 0.000 0.490 192 D N 1.194 121.716 120.400 0.203 0.000 2.336 192 D HA 0.280 4.923 4.640 0.005 0.000 0.249 192 D C 1.448 177.890 176.300 0.237 0.000 1.213 192 D CA 0.686 54.823 54.000 0.229 0.000 0.870 192 D CB 1.107 42.070 40.800 0.272 0.000 1.076 192 D HN 0.507 nan 8.370 nan 0.000 0.483 193 G N 4.283 113.202 108.800 0.199 0.000 2.462 193 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 193 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 193 G C 1.433 176.525 174.900 0.320 0.000 1.121 193 G CA 0.379 45.628 45.100 0.247 0.000 0.758 193 G HN 0.427 nan 8.290 nan 0.000 0.559 194 K N 0.454 121.020 120.400 0.277 0.000 2.439 194 K HA 0.024 4.346 4.320 0.005 0.000 0.197 194 K C 1.964 178.804 176.600 0.400 0.000 1.041 194 K CA 0.501 56.973 56.287 0.308 0.000 0.970 194 K CB 0.024 32.662 32.500 0.230 0.000 0.773 194 K HN 0.359 nan 8.250 nan 0.000 0.479 195 K N 0.394 120.986 120.400 0.321 0.000 2.444 195 K HA 0.127 4.450 4.320 0.005 0.000 0.193 195 K C 0.291 176.951 176.600 0.099 0.000 1.024 195 K CA 0.127 56.532 56.287 0.196 0.000 1.077 195 K CB 0.505 33.102 32.500 0.162 0.000 0.833 195 K HN -0.055 nan 8.250 nan 0.000 0.517 196 I N 1.932 122.669 120.570 0.277 0.000 2.291 196 I HA 0.043 4.216 4.170 0.005 0.000 0.290 196 I C 0.650 177.042 176.117 0.458 0.000 1.050 196 I CA -0.122 61.282 61.300 0.173 0.000 1.245 196 I CB 0.103 38.069 38.000 -0.057 0.000 1.405 196 I HN -0.036 nan 8.210 nan 0.000 0.478 197 F N 5.887 125.868 119.950 0.053 0.000 2.262 197 F HA 0.249 4.778 4.527 0.004 0.000 0.292 197 F C 1.081 176.801 175.800 -0.135 0.000 1.081 197 F CA 0.487 58.459 58.000 -0.046 0.000 1.355 197 F CB -0.004 38.824 39.000 -0.288 0.000 1.069 197 F HN 0.212 nan 8.300 nan 0.000 0.506 198 I N -1.228 119.357 120.570 0.026 0.000 2.686 198 I HA 0.195 4.367 4.170 0.005 0.000 0.295 198 I C -1.519 174.596 176.117 -0.003 0.000 1.114 198 I CA -1.137 60.165 61.300 0.003 0.000 1.038 198 I CB 2.842 40.758 38.000 -0.140 0.000 1.238 198 I HN -0.225 nan 8.210 nan 0.000 0.420 199 Y N 5.249 125.534 120.300 -0.026 0.000 2.341 199 Y HA 0.464 5.018 4.550 0.006 0.000 0.338 199 Y C -0.955 175.031 175.900 0.143 0.000 0.965 199 Y CA -0.665 57.382 58.100 -0.090 0.000 1.108 199 Y CB 0.858 39.223 38.460 -0.159 0.000 1.180 199 Y HN 0.478 nan 8.280 nan 0.000 0.458 200 H N 7.097 125.874 119.070 -0.489 0.000 2.488 200 H HA 0.434 4.993 4.556 0.005 0.000 0.322 200 H C -0.745 174.127 175.328 -0.759 0.000 1.078 200 H CA -0.803 54.969 56.048 -0.461 0.000 1.260 200 H CB 1.982 31.631 29.762 -0.188 0.000 1.425 200 H HN 0.694 nan 8.280 nan 0.000 0.471 201 I N 3.631 123.902 120.570 -0.499 0.000 2.525 201 I HA 0.208 4.381 4.170 0.005 0.000 0.301 201 I C -1.092 174.985 176.117 -0.066 0.000 0.992 201 I CA -0.272 60.839 61.300 -0.315 0.000 1.162 201 I CB 1.122 39.025 38.000 -0.162 0.000 1.332 201 I HN 0.840 nan 8.210 nan 0.000 0.458 202 D N 4.079 124.499 120.400 0.034 0.000 2.827 202 D HA 0.412 5.055 4.640 0.005 0.000 0.336 202 D C -1.649 174.713 176.300 0.104 0.000 1.374 202 D CA -0.596 53.444 54.000 0.068 0.000 0.794 202 D CB 0.509 41.323 40.800 0.023 0.000 1.364 202 D HN 0.325 nan 8.370 nan 0.000 0.464 203 D N -1.995 118.463 120.400 0.096 0.000 2.752 203 D HA 0.750 5.393 4.640 0.005 0.000 0.313 203 D C -1.386 174.971 176.300 0.096 0.000 1.225 203 D CA -0.230 53.813 54.000 0.073 0.000 0.976 203 D CB 2.329 43.162 40.800 0.054 0.000 1.443 203 D HN 0.424 nan 8.370 nan 0.000 0.515 204 T N -0.622 113.946 114.554 0.024 0.000 2.840 204 T HA 0.314 4.666 4.350 0.005 0.000 0.317 204 T C -1.399 173.248 174.700 -0.089 0.000 1.401 204 T CA -0.511 61.621 62.100 0.053 0.000 1.028 204 T CB 1.134 70.156 68.868 0.256 0.000 1.317 204 T HN 0.250 nan 8.240 nan 0.000 0.495 205 E N 1.377 121.483 120.200 -0.156 0.000 2.383 205 E HA 0.108 4.460 4.350 0.005 0.000 0.264 205 E C -0.533 175.767 176.600 -0.500 0.000 1.050 205 E CA -0.270 55.883 56.400 -0.410 0.000 0.896 205 E CB 0.523 29.826 29.700 -0.663 0.000 0.982 205 E HN 0.463 nan 8.360 nan 0.000 0.424 206 D N 2.182 122.293 120.400 -0.481 0.000 3.032 206 D HA 0.057 4.700 4.640 0.005 0.000 0.241 206 D C -1.019 175.152 176.300 -0.215 0.000 1.196 206 D CA -0.019 53.825 54.000 -0.261 0.000 0.927 206 D CB -0.549 40.166 40.800 -0.140 0.000 1.129 206 D HN 0.150 nan 8.370 nan 0.000 0.458 207 F N 0.485 120.468 119.950 0.055 0.000 2.370 207 F HA 0.411 4.941 4.527 0.005 0.000 0.324 207 F C -1.381 174.431 175.800 0.021 0.000 1.116 207 F CA -2.795 55.202 58.000 -0.006 0.000 1.123 207 F CB -0.240 38.779 39.000 0.032 0.000 1.238 207 F HN -0.007 nan 8.300 nan 0.000 0.536 208 P HA 0.161 nan 4.420 nan 0.000 0.272 208 P C -0.277 177.173 177.300 0.248 0.000 1.223 208 P CA -0.419 62.759 63.100 0.129 0.000 0.784 208 P CB 0.308 32.030 31.700 0.037 0.000 0.923 209 I N -1.770 118.879 120.570 0.131 0.000 2.752 209 I HA 0.319 4.492 4.170 0.005 0.000 0.287 209 I C 1.253 177.454 176.117 0.139 0.000 1.188 209 I CA 0.370 61.718 61.300 0.080 0.000 1.427 209 I CB -0.566 37.417 38.000 -0.028 0.000 1.365 209 I HN 0.703 nan 8.210 nan 0.000 0.585 210 G N 4.222 113.053 108.800 0.052 0.000 2.308 210 G HA2 -0.288 3.675 3.960 0.005 0.000 0.221 210 G HA3 -0.288 3.675 3.960 0.005 0.000 0.221 210 G C 0.357 175.155 174.900 -0.169 0.000 1.032 210 G CA 0.387 45.437 45.100 -0.082 0.000 0.623 210 G HN 0.653 nan 8.290 nan 0.000 0.506 211 F N 1.399 121.332 119.950 -0.028 0.000 2.619 211 F HA 0.490 5.020 4.527 0.004 0.000 0.293 211 F C 1.618 177.431 175.800 0.023 0.000 1.119 211 F CA -0.032 57.949 58.000 -0.032 0.000 1.445 211 F CB 0.062 39.044 39.000 -0.030 0.000 1.119 211 F HN 0.065 nan 8.300 nan 0.000 0.573 212 L N 1.533 122.931 121.223 0.293 0.000 2.455 212 L HA 0.204 4.547 4.340 0.005 0.000 0.272 212 L C 0.554 177.624 176.870 0.332 0.000 1.174 212 L CA -0.012 55.041 54.840 0.356 0.000 0.869 212 L CB 0.201 42.426 42.059 0.278 0.000 1.130 212 L HN 0.137 nan 8.230 nan 0.000 0.474 213 T N -2.675 112.129 114.554 0.416 0.000 2.901 213 T HA 0.254 4.606 4.350 0.005 0.000 0.293 213 T C 0.478 175.307 174.700 0.215 0.000 1.084 213 T CA -0.924 61.371 62.100 0.325 0.000 1.008 213 T CB 1.780 70.752 68.868 0.173 0.000 1.170 213 T HN 0.444 nan 8.240 nan 0.000 0.509 214 D N 0.635 121.019 120.400 -0.028 0.000 2.265 214 D HA -0.143 4.499 4.640 0.005 0.000 0.208 214 D C 1.868 178.005 176.300 -0.273 0.000 0.977 214 D CA 1.432 55.184 54.000 -0.413 0.000 0.871 214 D CB 0.065 40.506 40.800 -0.598 0.000 0.925 214 D HN 0.926 nan 8.370 nan 0.000 0.485 215 E N 0.703 120.838 120.200 -0.109 0.000 2.418 215 E HA -0.144 4.209 4.350 0.005 0.000 0.197 215 E C 0.485 177.028 176.600 -0.094 0.000 1.026 215 E CA 0.690 57.040 56.400 -0.084 0.000 0.862 215 E CB 0.015 29.696 29.700 -0.031 0.000 0.799 215 E HN 0.102 nan 8.360 nan 0.000 0.518 216 D N 1.069 121.456 120.400 -0.021 0.000 2.340 216 D HA 0.043 4.685 4.640 0.005 0.000 0.220 216 D C 0.244 176.524 176.300 -0.035 0.000 1.039 216 D CA 0.141 54.194 54.000 0.090 0.000 0.866 216 D CB 0.050 41.078 40.800 0.380 0.000 0.913 216 D HN 0.164 nan 8.370 nan 0.000 0.523 217 R N 0.550 120.912 120.500 -0.230 0.000 2.643 217 R HA 0.294 4.637 4.340 0.005 0.000 0.270 217 R C 0.315 176.492 176.300 -0.205 0.000 1.061 217 R CA -0.054 55.906 56.100 -0.235 0.000 1.107 217 R CB 1.091 31.165 30.300 -0.377 0.000 0.999 217 R HN -0.094 nan 8.270 nan 0.000 0.460 218 V N -1.552 118.305 119.914 -0.095 0.000 3.160 218 V HA 0.491 4.614 4.120 0.005 0.000 0.310 218 V C -0.689 175.441 176.094 0.060 0.000 1.181 218 V CA -1.629 60.650 62.300 -0.035 0.000 1.047 218 V CB 1.079 32.910 31.823 0.014 0.000 1.068 218 V HN 0.771 nan 8.190 nan 0.000 0.441 219 W N 0.654 122.068 121.300 0.189 0.000 2.293 219 W HA 0.341 5.003 4.660 0.004 0.000 0.342 219 W C -2.113 174.419 176.519 0.020 0.000 1.274 219 W CA -1.015 56.340 57.345 0.017 0.000 1.290 219 W CB -0.337 29.064 29.460 -0.098 0.000 1.176 219 W HN 0.376 nan 8.180 nan 0.000 0.570 220 P HA -0.041 nan 4.420 nan 0.000 0.260 220 P C 0.810 178.194 177.300 0.141 0.000 1.172 220 P CA 2.196 65.401 63.100 0.174 0.000 0.760 220 P CB 0.283 32.075 31.700 0.154 0.000 0.773 221 G N 3.057 111.917 108.800 0.099 0.000 2.241 221 G HA2 -0.310 3.653 3.960 0.005 0.000 0.244 221 G HA3 -0.310 3.653 3.960 0.005 0.000 0.244 221 G C 0.792 175.734 174.900 0.070 0.000 0.998 221 G CA -0.069 45.076 45.100 0.075 0.000 0.621 221 G HN 0.571 nan 8.290 nan 0.000 0.519 222 Q N 0.438 120.299 119.800 0.102 0.000 2.280 222 Q HA 0.427 4.770 4.340 0.005 0.000 0.201 222 Q C 1.428 177.457 176.000 0.049 0.000 0.890 222 Q CA 0.386 56.246 55.803 0.094 0.000 0.947 222 Q CB 0.904 29.743 28.738 0.168 0.000 1.081 222 Q HN 0.610 nan 8.270 nan 0.000 0.502 223 G N -0.287 108.525 108.800 0.020 0.000 3.212 223 G HA2 0.496 4.459 3.960 0.005 0.000 0.188 223 G HA3 0.496 4.459 3.960 0.005 0.000 0.188 223 G C -0.197 174.665 174.900 -0.063 0.000 1.254 223 G CA -0.041 45.039 45.100 -0.033 0.000 0.957 223 G HN 0.073 nan 8.290 nan 0.000 0.596 224 A N -0.947 121.802 122.820 -0.119 0.000 2.348 224 A HA 0.498 4.820 4.320 0.005 0.000 0.224 224 A C 0.860 178.338 177.584 -0.175 0.000 1.227 224 A CA -0.258 51.708 52.037 -0.117 0.000 0.885 224 A CB -0.339 18.607 19.000 -0.090 0.000 0.933 224 A HN 0.409 nan 8.150 nan 0.000 0.506 225 I N 0.804 121.208 120.570 -0.276 0.000 2.692 225 I HA -0.000 4.172 4.170 0.005 0.000 0.284 225 I C 0.130 176.134 176.117 -0.189 0.000 1.159 225 I CA -0.148 60.970 61.300 -0.304 0.000 1.423 225 I CB 0.637 38.469 38.000 -0.279 0.000 1.380 225 I HN 0.067 nan 8.210 nan 0.000 0.580 226 D N 6.690 126.983 120.400 -0.178 0.000 2.688 226 D HA 0.093 4.736 4.640 0.005 0.000 0.228 226 D C 1.163 177.236 176.300 -0.378 0.000 1.116 226 D CA 0.147 54.044 54.000 -0.172 0.000 1.023 226 D CB 0.172 40.941 40.800 -0.052 0.000 1.100 226 D HN 0.448 nan 8.370 nan 0.000 0.487 227 L N 0.828 121.870 121.223 -0.301 0.000 2.191 227 L HA -0.168 4.175 4.340 0.005 0.000 0.212 227 L C 1.654 178.402 176.870 -0.203 0.000 1.103 227 L CA 0.755 55.440 54.840 -0.258 0.000 0.769 227 L CB -0.073 41.944 42.059 -0.070 0.000 0.908 227 L HN 0.147 nan 8.230 nan 0.000 0.438 228 D N 0.237 120.559 120.400 -0.131 0.000 2.123 228 D HA -0.170 4.473 4.640 0.005 0.000 0.196 228 D C 2.221 178.389 176.300 -0.220 0.000 0.992 228 D CA 1.527 55.457 54.000 -0.116 0.000 0.833 228 D CB 0.015 40.859 40.800 0.075 0.000 0.954 228 D HN 0.315 nan 8.370 nan 0.000 0.455 229 A N -0.060 122.685 122.820 -0.125 0.000 1.898 229 A HA -0.177 4.146 4.320 0.005 0.000 0.216 229 A C 1.896 179.431 177.584 -0.082 0.000 1.181 229 A CA 1.365 53.360 52.037 -0.070 0.000 0.620 229 A CB -0.881 18.126 19.000 0.012 0.000 0.819 229 A HN 0.399 nan 8.150 nan 0.000 0.442 230 H N -0.434 118.474 119.070 -0.271 0.000 2.290 230 H HA -0.078 4.480 4.556 0.004 0.000 0.298 230 H C 2.049 177.144 175.328 -0.388 0.000 1.087 230 H CA 1.325 57.150 56.048 -0.372 0.000 1.291 230 H CB -0.152 29.433 29.762 -0.295 0.000 1.369 230 H HN 0.356 nan 8.280 nan 0.000 0.492 231 L N -0.162 120.898 121.223 -0.273 0.000 2.046 231 L HA -0.185 4.158 4.340 0.005 0.000 0.208 231 L C 2.874 179.508 176.870 -0.393 0.000 1.077 231 L CA 0.924 55.550 54.840 -0.356 0.000 0.747 231 L CB -0.383 41.296 42.059 -0.632 0.000 0.896 231 L HN 0.206 nan 8.230 nan 0.000 0.432 232 S N -0.262 115.125 115.700 -0.522 0.000 2.368 232 S HA -0.207 4.266 4.470 0.005 0.000 0.225 232 S C 2.127 176.664 174.600 -0.105 0.000 1.030 232 S CA 1.333 59.407 58.200 -0.210 0.000 0.999 232 S CB -0.105 63.051 63.200 -0.073 0.000 0.844 232 S HN 0.436 nan 8.310 nan 0.000 0.459 233 A N 1.374 124.113 122.820 -0.136 0.000 1.877 233 A HA 0.071 4.393 4.320 0.005 0.000 0.216 233 A C 2.230 179.766 177.584 -0.080 0.000 1.186 233 A CA 1.405 53.368 52.037 -0.123 0.000 0.620 233 A CB -0.837 18.038 19.000 -0.209 0.000 0.822 233 A HN 0.571 nan 8.150 nan 0.000 0.443 234 L N -0.613 120.561 121.223 -0.081 0.000 2.083 234 L HA -0.216 4.127 4.340 0.005 0.000 0.209 234 L C 2.662 179.704 176.870 0.288 0.000 1.083 234 L CA 1.974 56.849 54.840 0.059 0.000 0.752 234 L CB -0.395 41.667 42.059 0.005 0.000 0.899 234 L HN 0.491 nan 8.230 nan 0.000 0.433 235 K N 0.473 121.045 120.400 0.288 0.000 2.057 235 K HA -0.254 4.069 4.320 0.005 0.000 0.206 235 K C 2.067 178.733 176.600 0.109 0.000 1.050 235 K CA 1.695 58.098 56.287 0.193 0.000 0.935 235 K CB -0.021 32.351 32.500 -0.214 0.000 0.715 235 K HN 0.260 nan 8.250 nan 0.000 0.439 236 E N 0.952 121.183 120.200 0.053 0.000 2.110 236 E HA -0.174 4.178 4.350 0.005 0.000 0.193 236 E C 1.768 178.403 176.600 0.057 0.000 0.988 236 E CA 1.451 57.873 56.400 0.037 0.000 0.804 236 E CB -0.172 29.534 29.700 0.009 0.000 0.745 236 E HN 0.611 nan 8.360 nan 0.000 0.458 237 I N -3.981 116.633 120.570 0.074 0.000 3.793 237 I HA 0.390 4.563 4.170 0.005 0.000 0.315 237 I C 1.158 177.358 176.117 0.137 0.000 1.275 237 I CA 0.575 61.927 61.300 0.088 0.000 1.214 237 I CB 0.386 38.423 38.000 0.063 0.000 1.018 237 I HN 0.204 nan 8.210 nan 0.000 0.439 238 G N 1.678 110.575 108.800 0.162 0.000 2.157 238 G HA2 -0.316 3.647 3.960 0.005 0.000 0.239 238 G HA3 -0.316 3.647 3.960 0.005 0.000 0.239 238 G C -0.049 174.970 174.900 0.198 0.000 0.982 238 G CA 0.049 45.249 45.100 0.167 0.000 0.650 238 G HN 0.502 nan 8.290 nan 0.000 0.527 239 F N 2.079 122.095 119.950 0.110 0.000 2.396 239 F HA 0.570 5.099 4.527 0.004 0.000 0.343 239 F C 1.068 176.887 175.800 0.031 0.000 1.104 239 F CA 0.499 58.538 58.000 0.066 0.000 1.161 239 F CB 1.772 40.782 39.000 0.016 0.000 1.146 239 F HN 0.495 nan 8.300 nan 0.000 0.522 240 S N 0.897 116.011 115.700 -0.978 0.000 2.775 240 S HA 0.031 4.504 4.470 0.005 0.000 0.227 240 S C 0.292 174.482 174.600 -0.684 0.000 0.845 240 S CA 0.041 57.801 58.200 -0.733 0.000 1.407 240 S CB -1.168 61.945 63.200 -0.146 0.000 1.259 240 S HN 0.688 nan 8.310 nan 0.000 0.612 241 D N 1.998 121.852 120.400 -0.911 0.000 2.077 241 D HA 0.235 4.878 4.640 0.005 0.000 0.196 241 D C 0.721 176.919 176.300 -0.170 0.000 0.986 241 D CA 1.173 54.935 54.000 -0.398 0.000 0.829 241 D CB -0.031 40.611 40.800 -0.262 0.000 0.983 241 D HN 0.475 nan 8.370 nan 0.000 0.453 242 V N -1.008 118.853 119.914 -0.089 0.000 3.048 242 V HA 0.535 4.658 4.120 0.005 0.000 0.303 242 V C -1.896 174.371 176.094 0.289 0.000 1.214 242 V CA -1.045 61.335 62.300 0.132 0.000 0.984 242 V CB 2.287 34.191 31.823 0.136 0.000 1.054 242 V HN 0.157 nan 8.190 nan 0.000 0.430 243 V N 4.897 124.958 119.914 0.245 0.000 2.588 243 V HA 0.852 4.975 4.120 0.005 0.000 0.304 243 V C -0.463 175.729 176.094 0.163 0.000 1.042 243 V CA 0.308 62.762 62.300 0.256 0.000 0.877 243 V CB 2.093 34.082 31.823 0.276 0.000 0.996 243 V HN 1.135 nan 8.190 nan 0.000 0.425 244 S N 4.630 120.380 115.700 0.084 0.000 2.473 244 S HA 0.631 5.104 4.470 0.005 0.000 0.307 244 S C -1.001 173.548 174.600 -0.085 0.000 1.094 244 S CA -0.421 57.803 58.200 0.041 0.000 1.070 244 S CB 1.684 64.893 63.200 0.015 0.000 1.019 244 S HN 1.194 nan 8.310 nan 0.000 0.480 245 V N 4.991 124.888 119.914 -0.028 0.000 2.383 245 V HA 0.572 4.695 4.120 0.005 0.000 0.275 245 V C -0.347 175.611 176.094 -0.226 0.000 1.036 245 V CA -0.168 62.103 62.300 -0.048 0.000 0.889 245 V CB 1.052 32.963 31.823 0.147 0.000 0.985 245 V HN 0.969 nan 8.190 nan 0.000 0.459 246 E N 6.740 126.776 120.200 -0.273 0.000 2.216 246 E HA 0.470 4.823 4.350 0.005 0.000 0.260 246 E C -1.833 174.592 176.600 -0.291 0.000 0.880 246 E CA -0.704 55.462 56.400 -0.391 0.000 0.765 246 E CB 1.449 30.846 29.700 -0.506 0.000 1.174 246 E HN 0.572 nan 8.360 nan 0.000 0.417 247 L N 4.418 125.422 121.223 -0.365 0.000 2.341 247 L HA 0.485 4.828 4.340 0.005 0.000 0.267 247 L C -0.439 176.153 176.870 -0.464 0.000 1.009 247 L CA -0.558 54.094 54.840 -0.314 0.000 0.819 247 L CB 1.374 43.262 42.059 -0.284 0.000 1.323 247 L HN 0.762 nan 8.230 nan 0.000 0.425 248 F N 0.518 120.316 119.950 -0.253 0.000 2.815 248 F HA 0.333 4.862 4.527 0.004 0.000 0.335 248 F C 0.859 176.445 175.800 -0.356 0.000 1.179 248 F CA -0.425 57.470 58.000 -0.175 0.000 1.204 248 F CB 0.563 39.478 39.000 -0.142 0.000 1.050 248 F HN 0.323 nan 8.300 nan 0.000 0.510 249 R N 1.604 121.813 120.500 -0.484 0.000 2.234 249 R HA 0.249 4.592 4.340 0.005 0.000 0.324 249 R C -1.895 173.850 176.300 -0.925 0.000 1.054 249 R CA -1.440 54.245 56.100 -0.691 0.000 0.912 249 R CB 0.966 30.631 30.300 -1.057 0.000 1.030 249 R HN -0.036 nan 8.270 nan 0.000 0.455 250 P HA -0.228 nan 4.420 nan 0.000 0.216 250 P C 0.616 177.717 177.300 -0.331 0.000 1.150 250 P CA 1.116 64.008 63.100 -0.347 0.000 0.843 250 P CB 0.170 31.811 31.700 -0.099 0.000 0.787 251 E N -1.011 118.949 120.200 -0.400 0.000 2.097 251 E HA -0.240 4.112 4.350 0.005 0.000 0.196 251 E C 1.376 177.906 176.600 -0.115 0.000 1.000 251 E CA 1.300 57.537 56.400 -0.271 0.000 0.804 251 E CB -0.380 29.091 29.700 -0.381 0.000 0.740 251 E HN 0.244 nan 8.360 nan 0.000 0.454 252 Y N -1.062 119.069 120.300 -0.280 0.000 2.509 252 Y HA -0.114 4.438 4.550 0.004 0.000 0.293 252 Y C 1.610 177.515 175.900 0.009 0.000 1.133 252 Y CA 0.363 58.371 58.100 -0.153 0.000 1.283 252 Y CB -0.589 37.672 38.460 -0.333 0.000 1.001 252 Y HN 0.194 nan 8.280 nan 0.000 0.555 253 Y N 0.069 120.447 120.300 0.129 0.000 2.583 253 Y HA -0.020 4.533 4.550 0.005 0.000 0.293 253 Y C 1.808 177.762 175.900 0.089 0.000 1.157 253 Y CA -0.084 58.073 58.100 0.094 0.000 1.315 253 Y CB -0.560 37.928 38.460 0.046 0.000 1.021 253 Y HN 0.105 nan 8.280 nan 0.000 0.536 254 K N -0.107 120.424 120.400 0.220 0.000 2.366 254 K HA 0.066 4.389 4.320 0.005 0.000 0.198 254 K C 0.421 177.111 176.600 0.149 0.000 1.044 254 K CA 0.220 56.599 56.287 0.154 0.000 0.973 254 K CB 0.056 32.625 32.500 0.115 0.000 0.767 254 K HN 0.202 nan 8.250 nan 0.000 0.475 255 L N 1.220 122.555 121.223 0.186 0.000 2.475 255 L HA 0.084 4.427 4.340 0.005 0.000 0.253 255 L C 0.991 177.942 176.870 0.136 0.000 1.198 255 L CA -0.641 54.295 54.840 0.159 0.000 0.814 255 L CB 0.390 42.567 42.059 0.196 0.000 1.134 255 L HN 0.125 nan 8.230 nan 0.000 0.478 256 T N -2.043 112.568 114.554 0.096 0.000 2.828 256 T HA 0.301 4.653 4.350 0.005 0.000 0.290 256 T C 1.104 175.852 174.700 0.079 0.000 1.019 256 T CA -0.195 61.950 62.100 0.074 0.000 1.031 256 T CB 1.307 70.204 68.868 0.047 0.000 1.001 256 T HN 0.646 nan 8.240 nan 0.000 0.531 257 A N 0.250 123.105 122.820 0.059 0.000 1.883 257 A HA -0.128 4.195 4.320 0.005 0.000 0.217 257 A C 2.303 179.892 177.584 0.009 0.000 1.186 257 A CA 2.040 54.103 52.037 0.044 0.000 0.624 257 A CB -1.193 17.814 19.000 0.011 0.000 0.822 257 A HN 1.046 nan 8.150 nan 0.000 0.444 258 E N -0.277 119.927 120.200 0.006 0.000 2.106 258 E HA -0.206 4.147 4.350 0.005 0.000 0.192 258 E C 1.902 178.468 176.600 -0.055 0.000 0.984 258 E CA 1.279 57.675 56.400 -0.006 0.000 0.806 258 E CB -0.129 29.600 29.700 0.048 0.000 0.750 258 E HN 0.752 nan 8.360 nan 0.000 0.458 259 E N 0.141 120.327 120.200 -0.023 0.000 2.077 259 E HA -0.196 4.157 4.350 0.005 0.000 0.193 259 E C 2.040 178.603 176.600 -0.062 0.000 0.989 259 E CA 0.938 57.309 56.400 -0.049 0.000 0.800 259 E CB -0.133 29.568 29.700 0.003 0.000 0.746 259 E HN 0.352 nan 8.360 nan 0.000 0.452 260 A N 1.188 124.033 122.820 0.041 0.000 1.877 260 A HA -0.163 4.159 4.320 0.005 0.000 0.216 260 A C 2.185 179.802 177.584 0.054 0.000 1.186 260 A CA 1.081 53.208 52.037 0.150 0.000 0.620 260 A CB -0.564 18.619 19.000 0.305 0.000 0.822 260 A HN 0.134 nan 8.150 nan 0.000 0.443 261 I N -0.555 119.995 120.570 -0.034 0.000 2.286 261 I HA -0.292 3.881 4.170 0.005 0.000 0.248 261 I C 2.767 178.825 176.117 -0.098 0.000 1.115 261 I CA 1.357 62.568 61.300 -0.148 0.000 1.392 261 I CB -0.332 37.447 38.000 -0.368 0.000 1.065 261 I HN 0.450 nan 8.210 nan 0.000 0.418 262 Q N -0.180 119.479 119.800 -0.235 0.000 2.123 262 Q HA -0.129 4.214 4.340 0.005 0.000 0.199 262 Q C 2.195 178.004 176.000 -0.317 0.000 0.966 262 Q CA 1.760 57.364 55.803 -0.332 0.000 0.845 262 Q CB -0.097 28.383 28.738 -0.431 0.000 0.907 262 Q HN 0.473 nan 8.270 nan 0.000 0.439 263 T N 0.886 115.186 114.554 -0.424 0.000 2.857 263 T HA -0.067 4.285 4.350 0.005 0.000 0.266 263 T C 1.911 176.078 174.700 -0.888 0.000 1.048 263 T CA 1.045 62.711 62.100 -0.723 0.000 1.139 263 T CB -0.154 68.100 68.868 -1.024 0.000 0.874 263 T HN 0.341 nan 8.240 nan 0.000 0.455 264 A N 1.638 124.049 122.820 -0.681 0.000 1.933 264 A HA -0.096 4.227 4.320 0.005 0.000 0.218 264 A C 2.230 179.783 177.584 -0.052 0.000 1.175 264 A CA 1.738 53.619 52.037 -0.259 0.000 0.628 264 A CB -0.448 18.725 19.000 0.289 0.000 0.814 264 A HN 0.455 nan 8.150 nan 0.000 0.444 265 K N -0.155 120.222 120.400 -0.038 0.000 2.031 265 K HA -0.135 4.188 4.320 0.005 0.000 0.205 265 K C 2.197 178.713 176.600 -0.140 0.000 1.049 265 K CA 1.585 57.813 56.287 -0.098 0.000 0.939 265 K CB -0.212 32.184 32.500 -0.172 0.000 0.717 265 K HN 0.406 nan 8.250 nan 0.000 0.438 266 K N 0.317 120.604 120.400 -0.188 0.000 2.026 266 K HA -0.144 4.179 4.320 0.005 0.000 0.208 266 K C 2.047 178.567 176.600 -0.134 0.000 1.048 266 K CA 2.172 58.361 56.287 -0.163 0.000 0.929 266 K CB -0.271 32.115 32.500 -0.191 0.000 0.713 266 K HN 0.374 nan 8.250 nan 0.000 0.439 267 T N -1.782 112.659 114.554 -0.189 0.000 2.746 267 T HA -0.113 4.240 4.350 0.005 0.000 0.267 267 T C 1.962 176.657 174.700 -0.008 0.000 1.039 267 T CA 1.866 63.902 62.100 -0.106 0.000 1.142 267 T CB -0.770 68.016 68.868 -0.137 0.000 0.866 267 T HN 0.160 nan 8.240 nan 0.000 0.444 268 T N 1.782 116.337 114.554 0.001 0.000 2.668 268 T HA -0.027 4.326 4.350 0.005 0.000 0.262 268 T C 2.174 176.911 174.700 0.063 0.000 1.045 268 T CA 1.347 63.483 62.100 0.060 0.000 1.152 268 T CB -0.684 68.226 68.868 0.069 0.000 0.864 268 T HN 0.229 nan 8.240 nan 0.000 0.419 269 V N 2.163 122.087 119.914 0.016 0.000 2.332 269 V HA -0.190 3.933 4.120 0.005 0.000 0.248 269 V C 2.331 178.453 176.094 0.045 0.000 1.055 269 V CA 1.844 64.159 62.300 0.026 0.000 1.038 269 V CB -0.642 31.167 31.823 -0.024 0.000 0.651 269 V HN 0.421 nan 8.190 nan 0.000 0.450 270 D N -0.312 120.100 120.400 0.021 0.000 2.144 270 D HA -0.122 4.520 4.640 0.005 0.000 0.199 270 D C 2.075 178.416 176.300 0.069 0.000 0.984 270 D CA 1.144 55.161 54.000 0.028 0.000 0.834 270 D CB -0.210 40.591 40.800 0.000 0.000 0.955 270 D HN 0.337 nan 8.370 nan 0.000 0.465 271 V N 0.183 120.155 119.914 0.097 0.000 2.273 271 V HA -0.149 3.974 4.120 0.005 0.000 0.242 271 V C 2.582 178.815 176.094 0.231 0.000 1.035 271 V CA 0.861 63.250 62.300 0.149 0.000 1.013 271 V CB -0.356 31.553 31.823 0.143 0.000 0.652 271 V HN 0.036 nan 8.190 nan 0.000 0.452 272 V N 1.214 121.272 119.914 0.240 0.000 2.407 272 V HA -0.206 3.917 4.120 0.005 0.000 0.248 272 V C 2.649 178.955 176.094 0.353 0.000 1.055 272 V CA 2.140 64.643 62.300 0.339 0.000 1.049 272 V CB -0.904 31.099 31.823 0.300 0.000 0.662 272 V HN 0.751 nan 8.190 nan 0.000 0.455 273 S N -0.093 115.738 115.700 0.219 0.000 2.500 273 S HA -0.166 4.307 4.470 0.005 0.000 0.239 273 S C 1.682 176.343 174.600 0.102 0.000 0.989 273 S CA 1.015 59.312 58.200 0.163 0.000 0.951 273 S CB -0.504 62.750 63.200 0.090 0.000 0.759 273 S HN 0.661 nan 8.310 nan 0.000 0.523 274 K N -0.556 119.904 120.400 0.099 0.000 2.486 274 K HA 0.083 4.406 4.320 0.005 0.000 0.194 274 K C 0.504 176.901 176.600 -0.339 0.000 1.033 274 K CA 0.800 57.032 56.287 -0.092 0.000 1.004 274 K CB -0.071 32.374 32.500 -0.092 0.000 0.798 274 K HN 0.564 nan 8.250 nan 0.000 0.495 275 Y N -1.716 118.563 120.300 -0.034 0.000 2.494 275 Y HA 0.236 4.788 4.550 0.003 0.000 0.271 275 Y C 0.158 175.765 175.900 -0.488 0.000 1.113 275 Y CA -0.482 57.459 58.100 -0.267 0.000 1.240 275 Y CB 0.860 39.131 38.460 -0.315 0.000 1.268 275 Y HN -0.197 nan 8.280 nan 0.000 0.510 276 F N -0.599 119.452 119.950 0.168 0.000 2.565 276 F HA 0.521 5.051 4.527 0.006 0.000 0.313 276 F C 0.464 176.304 175.800 0.067 0.000 1.091 276 F CA -1.186 56.877 58.000 0.107 0.000 0.915 276 F CB 1.636 40.706 39.000 0.117 0.000 1.208 276 F HN -0.363 nan 8.300 nan 0.000 0.453 277 S N 0.000 115.841 115.700 0.236 0.000 2.498 277 S HA 0.000 4.473 4.470 0.005 0.000 0.327 277 S CA 0.000 58.281 58.200 0.135 0.000 1.107 277 S CB 0.000 63.255 63.200 0.091 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517