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 1i0z_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAEEEATVPN NKITVVGVGQ VGMACAISIL GKSLADELAL DATA SEQUENCE VDVLEDKLKG EMMDLQHGSL FLQTPKIVAD KDYSVTANSK IVVVTAGVRQ DATA SEQUENCE QEGESRLNLV QRNVNVFKFI IPQIVKYSPD CIIIVVSNPV DILTYVTWKL DATA SEQUENCE SGLPKHRVIG SGCNLDSARF RYLMAEKLGI HPSSCHGWIL GEHGDSSVAV DATA SEQUENCE WSGVNVAGVS LQELNPEMGT DNDSENWKEV HKMVVESAYE VIKLKGYTNW DATA SEQUENCE AIGLSVADLI ESMLKNLSRI HPVSTMVKGM YGIENEVFLS LPCILNARGL DATA SEQUENCE TSVINQKLKD DEVAQLKKSA DTLWDIQKDL KD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -2.210 112.343 114.554 -0.002 0.000 2.766 2 T HA 0.397 4.747 4.350 0.000 0.000 0.295 2 T C 1.311 176.009 174.700 -0.003 0.000 1.024 2 T CA 0.391 62.489 62.100 -0.003 0.000 1.018 2 T CB 0.636 69.503 68.868 -0.003 0.000 1.002 2 T HN 0.925 nan 8.240 nan 0.000 0.532 3 L N 0.655 121.876 121.223 -0.004 0.000 2.042 3 L HA 0.020 4.360 4.340 0.000 0.000 0.210 3 L C 2.674 179.541 176.870 -0.004 0.000 1.076 3 L CA 1.923 56.761 54.840 -0.004 0.000 0.749 3 L CB -0.929 41.127 42.059 -0.005 0.000 0.893 3 L HN 0.887 nan 8.230 nan 0.000 0.432 4 K N -0.450 119.948 120.400 -0.004 0.000 2.063 4 K HA -0.230 4.090 4.320 0.000 0.000 0.208 4 K C 1.990 178.588 176.600 -0.004 0.000 1.048 4 K CA 1.939 58.223 56.287 -0.005 0.000 0.928 4 K CB -0.130 32.368 32.500 -0.005 0.000 0.713 4 K HN 0.516 nan 8.250 nan 0.000 0.442 5 E N 0.225 120.423 120.200 -0.003 0.000 2.110 5 E HA -0.174 4.176 4.350 0.000 0.000 0.193 5 E C 1.988 178.587 176.600 -0.003 0.000 0.988 5 E CA 1.293 57.691 56.400 -0.003 0.000 0.804 5 E CB 0.143 29.842 29.700 -0.002 0.000 0.745 5 E HN 0.269 nan 8.360 nan 0.000 0.458 6 K N 0.169 120.568 120.400 -0.003 0.000 2.103 6 K HA -0.094 4.226 4.320 0.000 0.000 0.204 6 K C 2.129 178.727 176.600 -0.003 0.000 1.052 6 K CA 0.595 56.880 56.287 -0.003 0.000 0.945 6 K CB 0.001 32.499 32.500 -0.003 0.000 0.722 6 K HN 0.041 nan 8.250 nan 0.000 0.443 7 L N 0.744 121.965 121.223 -0.004 0.000 2.209 7 L HA 0.143 4.483 4.340 0.000 0.000 0.207 7 L C 0.403 177.270 176.870 -0.004 0.000 1.094 7 L CA 1.162 56.000 54.840 -0.004 0.000 0.790 7 L CB 0.387 42.443 42.059 -0.005 0.000 0.932 7 L HN -0.026 nan 8.230 nan 0.000 0.447 8 I N 0.853 121.420 120.570 -0.004 0.000 2.382 8 I HA 0.413 4.583 4.170 0.000 0.000 0.286 8 I C -0.423 175.693 176.117 -0.003 0.000 1.002 8 I CA -0.616 60.682 61.300 -0.003 0.000 1.135 8 I CB 1.443 39.440 38.000 -0.004 0.000 1.288 8 I HN 0.021 nan 8.210 nan 0.000 0.448 9 A N 8.701 131.520 122.820 -0.002 0.000 2.253 9 A HA 0.661 4.981 4.320 0.000 0.000 0.316 9 A C -2.118 175.465 177.584 -0.001 0.000 1.327 9 A CA -1.276 50.760 52.037 -0.002 0.000 0.917 9 A CB -0.112 18.887 19.000 -0.001 0.000 1.162 9 A HN 0.517 nan 8.150 nan 0.000 0.535 10 P HA 0.109 nan 4.420 nan 0.000 0.263 10 P C 0.583 177.883 177.300 -0.000 0.000 1.195 10 P CA -0.076 63.023 63.100 -0.001 0.000 0.762 10 P CB 1.157 32.857 31.700 -0.001 0.000 0.799 11 V N 3.050 122.964 119.914 -0.000 0.000 2.403 11 V HA -0.018 4.102 4.120 0.000 0.000 0.239 11 V C 1.979 178.074 176.094 0.001 0.000 1.041 11 V CA 1.910 64.210 62.300 0.000 0.000 1.051 11 V CB -0.963 30.860 31.823 0.000 0.000 0.704 11 V HN 0.675 nan 8.190 nan 0.000 0.472 12 A N -0.803 122.017 122.820 0.001 0.000 2.476 12 A HA 0.271 4.591 4.320 0.000 0.000 0.263 12 A C 0.475 178.060 177.584 0.001 0.000 1.342 12 A CA -0.147 51.891 52.037 0.001 0.000 0.926 12 A CB -0.718 18.283 19.000 0.002 0.000 1.019 12 A HN 0.605 nan 8.150 nan 0.000 0.515 13 E N 1.402 121.602 120.200 0.001 0.000 2.966 13 E HA -0.136 4.214 4.350 0.000 0.000 0.153 13 E C -0.930 175.670 176.600 0.001 0.000 1.949 13 E CA 0.698 57.098 56.400 0.001 0.000 0.672 13 E CB -0.771 28.930 29.700 0.001 0.000 1.072 13 E HN 0.613 nan 8.360 nan 0.000 0.344 14 E N 0.102 120.302 120.200 0.001 0.000 7.675 14 E HA -0.113 4.237 4.350 0.000 0.000 0.453 14 E C -0.595 176.005 176.600 0.001 0.000 0.495 14 E CA 0.511 56.911 56.400 0.001 0.000 0.930 14 E CB -0.139 29.562 29.700 0.001 0.000 0.967 14 E HN 0.475 nan 8.360 nan 0.000 0.262 15 E N -0.021 120.179 120.200 0.000 0.000 2.248 15 E HA 0.745 5.095 4.350 0.000 0.000 0.272 15 E C -0.417 176.184 176.600 0.001 0.000 1.008 15 E CA -0.284 56.116 56.400 0.000 0.000 0.856 15 E CB 1.823 31.523 29.700 -0.001 0.000 1.120 15 E HN 0.583 nan 8.360 nan 0.000 0.397 16 A N 1.454 124.275 122.820 0.002 0.000 2.158 16 A HA 0.169 4.489 4.320 0.000 0.000 0.289 16 A C -0.359 177.227 177.584 0.003 0.000 0.995 16 A CA -0.611 51.428 52.037 0.003 0.000 0.915 16 A CB 0.217 19.220 19.000 0.004 0.000 1.002 16 A HN 0.504 nan 8.150 nan 0.000 0.343 17 T N 0.129 114.685 114.554 0.003 0.000 2.882 17 T HA 0.613 4.963 4.350 0.000 0.000 0.287 17 T C 0.118 174.822 174.700 0.006 0.000 0.992 17 T CA -0.443 61.660 62.100 0.004 0.000 1.076 17 T CB 1.082 69.952 68.868 0.003 0.000 0.961 17 T HN 1.319 nan 8.240 nan 0.000 0.490 18 V N 6.124 126.042 119.914 0.008 0.000 2.479 18 V HA 0.226 4.346 4.120 0.000 0.000 0.281 18 V C -1.715 174.385 176.094 0.011 0.000 1.031 18 V CA -1.286 61.020 62.300 0.009 0.000 1.038 18 V CB 0.047 31.876 31.823 0.009 0.000 0.981 18 V HN 0.866 nan 8.190 nan 0.000 0.478 19 P HA 0.024 nan 4.420 nan 0.000 0.261 19 P C 0.129 177.438 177.300 0.014 0.000 1.165 19 P CA 0.740 63.849 63.100 0.014 0.000 0.759 19 P CB 0.485 32.195 31.700 0.018 0.000 0.772 20 N N 2.321 121.029 118.700 0.014 0.000 2.515 20 N HA 0.107 4.847 4.740 0.000 0.000 0.149 20 N C -0.408 175.111 175.510 0.015 0.000 1.820 20 N CA -0.572 52.487 53.050 0.015 0.000 1.261 20 N CB 0.386 38.881 38.487 0.013 0.000 1.662 20 N HN 0.133 nan 8.380 nan 0.000 0.346 21 N N 1.980 120.688 118.700 0.014 0.000 3.243 21 N HA 0.030 4.770 4.740 0.000 0.000 0.310 21 N C -1.038 174.480 175.510 0.012 0.000 1.313 21 N CA 0.321 53.380 53.050 0.015 0.000 1.204 21 N CB -0.069 38.428 38.487 0.016 0.000 1.483 21 N HN 0.298 nan 8.380 nan 0.000 0.553 22 K N 0.734 121.140 120.400 0.011 0.000 2.205 22 K HA 0.406 4.726 4.320 0.000 0.000 0.279 22 K C -0.578 176.026 176.600 0.007 0.000 1.027 22 K CA -0.258 56.033 56.287 0.007 0.000 0.932 22 K CB 0.882 33.386 32.500 0.006 0.000 1.032 22 K HN 0.044 nan 8.250 nan 0.000 0.466 23 I N 3.000 123.571 120.570 0.002 0.000 2.608 23 I HA 0.261 4.431 4.170 0.000 0.000 0.295 23 I C -0.573 175.538 176.117 -0.010 0.000 1.049 23 I CA -1.042 60.258 61.300 -0.000 0.000 1.063 23 I CB 2.521 40.522 38.000 0.002 0.000 1.248 23 I HN 0.660 nan 8.210 nan 0.000 0.424 24 T N 4.734 119.282 114.554 -0.011 0.000 2.823 24 T HA 0.500 4.850 4.350 0.000 0.000 0.279 24 T C -0.442 174.241 174.700 -0.028 0.000 0.998 24 T CA -0.428 61.656 62.100 -0.026 0.000 0.994 24 T CB 2.037 70.893 68.868 -0.019 0.000 0.960 24 T HN 0.190 nan 8.240 nan 0.000 0.448 25 V N 3.971 123.860 119.914 -0.042 0.000 2.384 25 V HA 0.415 4.535 4.120 0.000 0.000 0.287 25 V C -0.141 175.917 176.094 -0.060 0.000 1.020 25 V CA -0.747 61.529 62.300 -0.040 0.000 0.850 25 V CB 1.740 33.542 31.823 -0.036 0.000 0.987 25 V HN 0.686 nan 8.190 nan 0.000 0.436 26 V N 4.159 124.041 119.914 -0.052 0.000 2.383 26 V HA 0.866 4.986 4.120 0.000 0.000 0.275 26 V C 0.595 176.656 176.094 -0.056 0.000 1.036 26 V CA 0.338 62.600 62.300 -0.063 0.000 0.889 26 V CB 0.800 32.601 31.823 -0.036 0.000 0.985 26 V HN 1.288 nan 8.190 nan 0.000 0.459 27 G N 3.607 112.370 108.800 -0.061 0.000 3.355 27 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 27 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 27 G C -0.520 174.343 174.900 -0.061 0.000 1.097 27 G CA -0.376 44.695 45.100 -0.048 0.000 0.881 27 G HN 1.720 nan 8.290 nan 0.000 0.550 28 V N 1.383 121.258 119.914 -0.066 0.000 2.887 28 V HA 0.759 4.879 4.120 0.000 0.000 0.370 28 V C 1.209 177.250 176.094 -0.089 0.000 1.322 28 V CA 0.796 63.052 62.300 -0.073 0.000 1.267 28 V CB 0.111 31.893 31.823 -0.068 0.000 1.344 28 V HN 1.684 nan 8.190 nan 0.000 0.573 29 G N 0.159 108.897 108.800 -0.103 0.000 2.494 29 G HA2 0.298 4.258 3.960 0.000 0.000 0.270 29 G HA3 0.298 4.258 3.960 0.000 0.000 0.270 29 G C 0.577 175.351 174.900 -0.210 0.000 1.423 29 G CA -0.091 44.919 45.100 -0.149 0.000 1.055 29 G HN 0.250 nan 8.290 nan 0.000 0.536 30 Q N -1.221 118.382 119.800 -0.328 0.000 2.112 30 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 30 Q C 2.848 178.648 176.000 -0.334 0.000 0.987 30 Q CA 1.286 56.813 55.803 -0.460 0.000 0.858 30 Q CB -0.866 27.349 28.738 -0.872 0.000 0.905 30 Q HN 0.287 nan 8.270 nan 0.000 0.420 31 V N 0.257 120.034 119.914 -0.228 0.000 2.407 31 V HA -0.093 4.027 4.120 0.000 0.000 0.245 31 V C 2.360 178.390 176.094 -0.107 0.000 1.041 31 V CA 1.706 63.916 62.300 -0.151 0.000 1.040 31 V CB -1.151 30.617 31.823 -0.091 0.000 0.671 31 V HN 0.424 nan 8.190 nan 0.000 0.455 32 G N -0.128 108.614 108.800 -0.096 0.000 2.440 32 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 32 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 32 G C 1.503 176.370 174.900 -0.055 0.000 1.154 32 G CA 1.053 46.114 45.100 -0.065 0.000 0.767 32 G HN 0.320 nan 8.290 nan 0.000 0.552 33 M N 0.997 120.554 119.600 -0.072 0.000 2.254 33 M HA 0.214 4.694 4.480 0.000 0.000 0.265 33 M C 2.920 179.229 176.300 0.015 0.000 1.066 33 M CA 0.782 56.064 55.300 -0.030 0.000 1.123 33 M CB -1.125 31.455 32.600 -0.033 0.000 1.388 33 M HN 0.308 nan 8.290 nan 0.000 0.425 34 A N -0.424 122.376 122.820 -0.033 0.000 1.898 34 A HA -0.151 4.169 4.320 0.000 0.000 0.216 34 A C 2.522 180.160 177.584 0.091 0.000 1.181 34 A CA 1.653 53.724 52.037 0.057 0.000 0.620 34 A CB -1.155 17.768 19.000 -0.128 0.000 0.819 34 A HN 0.536 nan 8.150 nan 0.000 0.442 35 C N -1.020 118.297 119.300 0.028 0.000 2.432 35 C HA 0.061 4.521 4.460 0.000 0.000 0.277 35 C C 3.329 178.341 174.990 0.037 0.000 1.249 35 C CA 0.757 59.794 59.018 0.031 0.000 1.725 35 C CB -1.360 26.383 27.740 0.004 0.000 2.028 35 C HN 0.706 nan 8.230 nan 0.000 0.477 36 A N 0.198 123.033 122.820 0.024 0.000 1.892 36 A HA -0.219 4.102 4.320 0.000 0.000 0.218 36 A C 2.009 179.620 177.584 0.046 0.000 1.188 36 A CA 2.083 54.134 52.037 0.023 0.000 0.631 36 A CB -0.670 18.335 19.000 0.008 0.000 0.822 36 A HN 0.483 nan 8.150 nan 0.000 0.447 37 I N -0.069 120.545 120.570 0.074 0.000 2.315 37 I HA -0.140 4.030 4.170 0.000 0.000 0.248 37 I C 2.443 178.608 176.117 0.079 0.000 1.117 37 I CA 1.877 63.229 61.300 0.087 0.000 1.404 37 I CB -0.227 37.851 38.000 0.130 0.000 1.071 37 I HN 0.236 nan 8.210 nan 0.000 0.419 38 S N 0.272 116.027 115.700 0.090 0.000 2.387 38 S HA -0.053 4.417 4.470 0.000 0.000 0.226 38 S C 2.056 176.689 174.600 0.054 0.000 1.026 38 S CA 1.387 59.632 58.200 0.076 0.000 0.972 38 S CB -0.394 62.860 63.200 0.089 0.000 0.814 38 S HN 0.430 nan 8.310 nan 0.000 0.477 39 I N 1.478 122.075 120.570 0.046 0.000 2.226 39 I HA -0.190 3.980 4.170 0.000 0.000 0.245 39 I C 2.051 178.189 176.117 0.035 0.000 1.100 39 I CA 1.140 62.461 61.300 0.035 0.000 1.374 39 I CB -0.341 37.674 38.000 0.025 0.000 1.057 39 I HN 0.230 nan 8.210 nan 0.000 0.413 40 L N 0.156 121.402 121.223 0.038 0.000 2.046 40 L HA -0.132 4.208 4.340 0.000 0.000 0.208 40 L C 2.664 179.560 176.870 0.044 0.000 1.077 40 L CA 1.510 56.374 54.840 0.040 0.000 0.747 40 L CB -1.133 40.952 42.059 0.044 0.000 0.896 40 L HN 0.322 nan 8.230 nan 0.000 0.432 41 G N 0.087 108.914 108.800 0.045 0.000 2.432 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 41 G C 1.512 176.435 174.900 0.037 0.000 1.135 41 G CA 0.519 45.643 45.100 0.041 0.000 0.767 41 G HN 0.342 nan 8.290 nan 0.000 0.550 42 K N 0.440 120.862 120.400 0.037 0.000 2.410 42 K HA 0.273 4.594 4.320 0.000 0.000 0.200 42 K C 0.690 177.310 176.600 0.033 0.000 1.023 42 K CA 0.312 56.620 56.287 0.035 0.000 1.149 42 K CB 0.498 33.020 32.500 0.037 0.000 0.859 42 K HN 0.115 nan 8.250 nan 0.000 0.514 43 S N 0.925 116.645 115.700 0.033 0.000 3.631 43 S HA -0.154 4.317 4.470 0.000 0.000 0.366 43 S C 0.694 175.310 174.600 0.026 0.000 0.993 43 S CA 0.300 58.518 58.200 0.030 0.000 1.167 43 S CB -1.750 61.467 63.200 0.029 0.000 0.909 43 S HN 0.379 nan 8.310 nan 0.000 0.478 44 L N -1.002 120.237 121.223 0.026 0.000 2.375 44 L HA 0.293 4.633 4.340 0.000 0.000 0.215 44 L C 1.202 178.084 176.870 0.020 0.000 1.108 44 L CA 1.003 55.858 54.840 0.024 0.000 0.830 44 L CB -0.070 42.004 42.059 0.025 0.000 0.959 44 L HN 0.609 nan 8.230 nan 0.000 0.457 45 A N 0.025 122.856 122.820 0.018 0.000 2.342 45 A HA 0.395 4.715 4.320 0.000 0.000 0.323 45 A C -0.142 177.449 177.584 0.012 0.000 1.125 45 A CA -0.526 51.519 52.037 0.013 0.000 0.785 45 A CB 0.825 19.830 19.000 0.010 0.000 1.221 45 A HN 0.232 nan 8.150 nan 0.000 0.463 46 D N 0.814 121.220 120.400 0.010 0.000 2.350 46 D HA 0.075 4.715 4.640 0.000 0.000 0.213 46 D C 0.334 176.636 176.300 0.003 0.000 1.031 46 D CA 0.571 54.576 54.000 0.008 0.000 0.861 46 D CB 0.377 41.182 40.800 0.008 0.000 0.926 46 D HN 0.625 nan 8.370 nan 0.000 0.520 47 E N -0.388 119.813 120.200 0.001 0.000 2.321 47 E HA 0.415 4.766 4.350 0.000 0.000 0.281 47 E C -2.088 174.507 176.600 -0.008 0.000 0.910 47 E CA -1.022 55.375 56.400 -0.005 0.000 0.770 47 E CB 1.616 31.312 29.700 -0.006 0.000 1.225 47 E HN 0.033 nan 8.360 nan 0.000 0.417 48 L N 3.701 124.916 121.223 -0.014 0.000 2.325 48 L HA 0.828 5.168 4.340 0.000 0.000 0.281 48 L C -1.400 175.450 176.870 -0.034 0.000 1.004 48 L CA -0.298 54.530 54.840 -0.019 0.000 0.823 48 L CB 1.458 43.508 42.059 -0.014 0.000 1.236 48 L HN 0.623 nan 8.230 nan 0.000 0.415 49 A N 6.157 128.951 122.820 -0.043 0.000 2.330 49 A HA 0.825 5.146 4.320 0.000 0.000 0.327 49 A C -1.203 176.331 177.584 -0.083 0.000 1.155 49 A CA -0.580 51.416 52.037 -0.068 0.000 0.803 49 A CB 0.767 19.721 19.000 -0.076 0.000 1.208 49 A HN 0.726 nan 8.150 nan 0.000 0.477 50 L N 2.130 123.291 121.223 -0.103 0.000 2.334 50 L HA 0.757 5.097 4.340 0.000 0.000 0.276 50 L C -0.841 175.923 176.870 -0.178 0.000 1.014 50 L CA -0.990 53.780 54.840 -0.117 0.000 0.815 50 L CB 1.909 43.913 42.059 -0.093 0.000 1.268 50 L HN 0.402 nan 8.230 nan 0.000 0.428 51 V N 1.151 120.938 119.914 -0.212 0.000 2.760 51 V HA 0.586 4.706 4.120 0.000 0.000 0.309 51 V C -0.950 175.021 176.094 -0.205 0.000 1.077 51 V CA -0.502 61.609 62.300 -0.316 0.000 0.910 51 V CB 2.333 33.755 31.823 -0.668 0.000 1.008 51 V HN 0.817 nan 8.190 nan 0.000 0.424 52 D N 1.336 121.642 120.400 -0.156 0.000 2.623 52 D HA 0.264 4.905 4.640 0.000 0.000 0.241 52 D C 0.461 176.744 176.300 -0.028 0.000 1.241 52 D CA -0.191 53.768 54.000 -0.069 0.000 0.788 52 D CB 2.916 43.679 40.800 -0.061 0.000 1.413 52 D HN 0.412 nan 8.370 nan 0.000 0.429 53 V N 0.010 119.937 119.914 0.021 0.000 3.041 53 V HA 0.208 4.328 4.120 0.000 0.000 0.260 53 V C 1.163 177.254 176.094 -0.005 0.000 1.105 53 V CA 0.559 62.875 62.300 0.028 0.000 1.125 53 V CB -0.505 31.346 31.823 0.046 0.000 0.730 53 V HN 0.353 nan 8.190 nan 0.000 0.479 54 L N 1.631 122.844 121.223 -0.016 0.000 2.404 54 L HA 0.251 4.591 4.340 0.000 0.000 0.277 54 L C 1.603 178.453 176.870 -0.032 0.000 1.184 54 L CA 0.150 54.976 54.840 -0.024 0.000 1.013 54 L CB -0.058 41.985 42.059 -0.026 0.000 1.318 54 L HN 0.317 nan 8.230 nan 0.000 0.435 55 E N 0.878 121.060 120.200 -0.030 0.000 2.058 55 E HA -0.229 4.121 4.350 0.000 0.000 0.194 55 E C 1.023 177.602 176.600 -0.035 0.000 0.997 55 E CA 1.610 57.989 56.400 -0.035 0.000 0.801 55 E CB 0.295 29.977 29.700 -0.029 0.000 0.746 55 E HN 0.692 nan 8.360 nan 0.000 0.450 56 D N 0.203 120.586 120.400 -0.029 0.000 2.084 56 D HA -0.171 4.469 4.640 0.000 0.000 0.194 56 D C 1.828 178.110 176.300 -0.031 0.000 0.990 56 D CA 1.174 55.158 54.000 -0.026 0.000 0.826 56 D CB -0.186 40.602 40.800 -0.020 0.000 0.971 56 D HN 0.049 nan 8.370 nan 0.000 0.453 57 K N 0.179 120.560 120.400 -0.033 0.000 2.057 57 K HA -0.142 4.178 4.320 0.000 0.000 0.207 57 K C 2.077 178.649 176.600 -0.045 0.000 1.049 57 K CA 0.703 56.968 56.287 -0.037 0.000 0.931 57 K CB -0.251 32.225 32.500 -0.039 0.000 0.714 57 K HN 0.018 nan 8.250 nan 0.000 0.440 58 L N 1.967 123.160 121.223 -0.050 0.000 1.989 58 L HA -0.193 4.147 4.340 0.000 0.000 0.211 58 L C 2.293 179.125 176.870 -0.063 0.000 1.071 58 L CA 1.988 56.791 54.840 -0.062 0.000 0.749 58 L CB -0.639 41.378 42.059 -0.069 0.000 0.890 58 L HN 0.184 nan 8.230 nan 0.000 0.431 59 K N -1.036 119.330 120.400 -0.057 0.000 2.063 59 K HA -0.157 4.163 4.320 0.000 0.000 0.208 59 K C 1.943 178.506 176.600 -0.063 0.000 1.048 59 K CA 1.471 57.724 56.287 -0.057 0.000 0.928 59 K CB -0.618 31.855 32.500 -0.045 0.000 0.713 59 K HN 0.548 nan 8.250 nan 0.000 0.442 60 G N 0.803 109.571 108.800 -0.053 0.000 2.402 60 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 60 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 60 G C 1.238 176.098 174.900 -0.066 0.000 1.162 60 G CA 0.404 45.472 45.100 -0.053 0.000 0.777 60 G HN 0.262 nan 8.290 nan 0.000 0.539 61 E N 0.114 120.279 120.200 -0.058 0.000 2.085 61 E HA -0.146 4.204 4.350 0.000 0.000 0.194 61 E C 2.327 178.883 176.600 -0.072 0.000 0.994 61 E CA 0.742 57.109 56.400 -0.055 0.000 0.801 61 E CB -0.455 29.215 29.700 -0.050 0.000 0.743 61 E HN 0.500 nan 8.360 nan 0.000 0.453 62 M N -0.183 119.368 119.600 -0.081 0.000 2.080 62 M HA -0.183 4.297 4.480 0.000 0.000 0.260 62 M C 2.257 178.476 176.300 -0.135 0.000 1.068 62 M CA 1.474 56.720 55.300 -0.090 0.000 1.109 62 M CB -0.085 32.465 32.600 -0.083 0.000 1.342 62 M HN 0.070 nan 8.290 nan 0.000 0.405 63 M N -0.184 119.309 119.600 -0.179 0.000 2.159 63 M HA -0.229 4.251 4.480 0.000 0.000 0.263 63 M C 1.686 177.638 176.300 -0.580 0.000 1.063 63 M CA 1.664 56.754 55.300 -0.350 0.000 1.110 63 M CB -0.636 31.786 32.600 -0.297 0.000 1.374 63 M HN 0.294 nan 8.290 nan 0.000 0.411 64 D N 0.578 120.792 120.400 -0.309 0.000 2.097 64 D HA -0.093 4.547 4.640 0.000 0.000 0.197 64 D C 1.982 178.233 176.300 -0.082 0.000 0.984 64 D CA 1.215 55.110 54.000 -0.175 0.000 0.826 64 D CB -0.064 40.708 40.800 -0.047 0.000 0.973 64 D HN 0.268 nan 8.370 nan 0.000 0.460 65 L N 0.201 121.384 121.223 -0.065 0.000 2.012 65 L HA -0.213 4.127 4.340 0.000 0.000 0.210 65 L C 2.699 179.566 176.870 -0.006 0.000 1.073 65 L CA 1.249 56.082 54.840 -0.011 0.000 0.748 65 L CB -0.568 41.481 42.059 -0.016 0.000 0.891 65 L HN 0.094 nan 8.230 nan 0.000 0.431 66 Q N -0.694 119.067 119.800 -0.066 0.000 2.152 66 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 66 Q C 2.010 178.051 176.000 0.068 0.000 0.985 66 Q CA 1.781 57.567 55.803 -0.028 0.000 0.863 66 Q CB -0.320 28.381 28.738 -0.061 0.000 0.904 66 Q HN 0.651 nan 8.270 nan 0.000 0.422 67 H N -1.471 117.611 119.070 0.021 0.000 2.518 67 H HA -0.047 4.509 4.556 0.000 0.000 0.289 67 H C 1.804 177.164 175.328 0.053 0.000 1.051 67 H CA 0.287 56.351 56.048 0.027 0.000 1.280 67 H CB 0.127 29.913 29.762 0.041 0.000 1.380 67 H HN 0.337 nan 8.280 nan 0.000 0.566 68 G N -0.821 108.099 108.800 0.199 0.000 3.042 68 G HA2 -0.081 3.879 3.960 0.000 0.000 0.212 68 G HA3 -0.081 3.879 3.960 0.000 0.000 0.212 68 G C 1.442 176.418 174.900 0.127 0.000 1.166 68 G CA 0.007 45.263 45.100 0.260 0.000 0.767 68 G HN 0.196 nan 8.290 nan 0.000 0.546 69 S N 0.624 116.340 115.700 0.027 0.000 2.407 69 S HA -0.200 4.270 4.470 0.000 0.000 0.235 69 S C 2.170 176.699 174.600 -0.118 0.000 1.036 69 S CA 1.294 59.480 58.200 -0.024 0.000 1.013 69 S CB -0.212 62.974 63.200 -0.024 0.000 0.820 69 S HN 0.372 nan 8.310 nan 0.000 0.476 70 L N 0.962 121.995 121.223 -0.316 0.000 2.127 70 L HA -0.000 4.340 4.340 0.000 0.000 0.211 70 L C 1.289 177.919 176.870 -0.400 0.000 1.089 70 L CA 1.763 56.322 54.840 -0.468 0.000 0.757 70 L CB -0.694 40.901 42.059 -0.773 0.000 0.899 70 L HN 0.328 nan 8.230 nan 0.000 0.434 71 F N -1.106 118.853 119.950 0.015 0.000 2.732 71 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 71 F C 0.678 176.484 175.800 0.011 0.000 1.110 71 F CA -0.438 57.569 58.000 0.011 0.000 1.355 71 F CB -0.091 38.916 39.000 0.012 0.000 1.081 71 F HN -0.048 nan 8.300 nan 0.000 0.565 72 L N -0.655 120.636 121.223 0.113 0.000 2.230 72 L HA 0.450 4.790 4.340 0.000 0.000 0.255 72 L C -0.052 176.843 176.870 0.042 0.000 1.039 72 L CA -0.867 54.023 54.840 0.083 0.000 0.846 72 L CB 1.652 43.755 42.059 0.074 0.000 1.419 72 L HN -0.166 nan 8.230 nan 0.000 0.435 73 Q N 0.144 119.965 119.800 0.036 0.000 2.333 73 Q HA 0.284 4.624 4.340 0.000 0.000 0.365 73 Q C -1.253 174.758 176.000 0.017 0.000 0.882 73 Q CA -0.082 55.735 55.803 0.022 0.000 1.124 73 Q CB 1.385 30.137 28.738 0.024 0.000 1.345 73 Q HN 0.479 nan 8.270 nan 0.000 0.409 74 T N 1.458 116.020 114.554 0.014 0.000 2.963 74 T HA 0.223 4.573 4.350 0.000 0.000 0.328 74 T C -2.071 172.630 174.700 0.003 0.000 1.048 74 T CA -1.146 60.959 62.100 0.010 0.000 1.033 74 T CB 1.373 70.248 68.868 0.013 0.000 1.010 74 T HN 0.058 nan 8.240 nan 0.000 0.469 75 P HA 0.099 nan 4.420 nan 0.000 0.237 75 P C 0.027 177.323 177.300 -0.007 0.000 1.178 75 P CA 0.578 63.675 63.100 -0.005 0.000 0.766 75 P CB 0.388 32.086 31.700 -0.004 0.000 0.876 76 K N 0.395 120.791 120.400 -0.007 0.000 2.581 76 K HA 0.493 4.813 4.320 0.000 0.000 0.249 76 K C -1.570 175.021 176.600 -0.016 0.000 0.966 76 K CA -0.568 55.712 56.287 -0.012 0.000 0.811 76 K CB 1.275 33.768 32.500 -0.012 0.000 1.223 76 K HN -0.182 nan 8.250 nan 0.000 0.438 77 I N 5.297 125.854 120.570 -0.022 0.000 2.466 77 I HA 0.410 4.580 4.170 0.000 0.000 0.289 77 I C -0.570 175.523 176.117 -0.040 0.000 1.026 77 I CA -1.089 60.193 61.300 -0.029 0.000 1.078 77 I CB 1.906 39.889 38.000 -0.027 0.000 1.249 77 I HN 0.410 nan 8.210 nan 0.000 0.429 78 V N 2.613 122.497 119.914 -0.049 0.000 3.130 78 V HA 1.055 5.175 4.120 0.000 0.000 0.310 78 V C -0.774 175.273 176.094 -0.078 0.000 1.158 78 V CA -0.714 61.550 62.300 -0.060 0.000 1.029 78 V CB 1.955 33.743 31.823 -0.059 0.000 1.057 78 V HN 0.866 nan 8.190 nan 0.000 0.436 79 A N 1.242 124.009 122.820 -0.088 0.000 2.513 79 A HA 0.827 5.147 4.320 0.000 0.000 0.296 79 A C -1.431 176.083 177.584 -0.117 0.000 1.052 79 A CA -0.238 51.734 52.037 -0.107 0.000 0.714 79 A CB 1.659 20.603 19.000 -0.093 0.000 1.279 79 A HN 1.135 nan 8.150 nan 0.000 0.397 80 D N 1.089 121.396 120.400 -0.155 0.000 2.717 80 D HA 0.200 4.840 4.640 0.000 0.000 0.223 80 D C 0.359 176.544 176.300 -0.191 0.000 1.240 80 D CA -0.440 53.471 54.000 -0.149 0.000 0.801 80 D CB 2.107 42.823 40.800 -0.140 0.000 1.556 80 D HN 0.528 nan 8.370 nan 0.000 0.462 81 K N 1.409 121.731 120.400 -0.130 0.000 2.097 81 K HA -0.107 4.213 4.320 0.000 0.000 0.206 81 K C 0.544 177.072 176.600 -0.119 0.000 1.049 81 K CA 0.828 57.052 56.287 -0.106 0.000 0.933 81 K CB 0.114 32.594 32.500 -0.034 0.000 0.717 81 K HN 0.400 nan 8.250 nan 0.000 0.442 82 D N -0.561 119.776 120.400 -0.104 0.000 2.351 82 D HA -0.060 4.580 4.640 0.000 0.000 0.251 82 D C 0.179 176.346 176.300 -0.222 0.000 1.137 82 D CA -0.115 53.842 54.000 -0.071 0.000 0.879 82 D CB 0.625 41.393 40.800 -0.053 0.000 1.181 82 D HN 0.168 nan 8.370 nan 0.000 0.448 83 Y N 1.459 121.613 120.300 -0.244 0.000 2.639 83 Y HA -0.171 4.379 4.550 0.000 0.000 0.297 83 Y C 2.639 177.997 175.900 -0.902 0.000 1.151 83 Y CA 0.798 58.652 58.100 -0.410 0.000 1.335 83 Y CB -0.108 38.236 38.460 -0.192 0.000 0.994 83 Y HN 0.437 nan 8.280 nan 0.000 0.548 84 S N -0.719 114.407 115.700 -0.956 0.000 2.419 84 S HA -0.188 4.282 4.470 0.000 0.000 0.235 84 S C 1.949 176.322 174.600 -0.377 0.000 1.019 84 S CA 1.279 58.950 58.200 -0.882 0.000 0.982 84 S CB -1.370 61.584 63.200 -0.408 0.000 0.789 84 S HN 0.362 nan 8.310 nan 0.000 0.490 85 V N 0.873 120.614 119.914 -0.288 0.000 3.141 85 V HA 0.021 4.141 4.120 0.000 0.000 0.265 85 V C 2.299 178.310 176.094 -0.138 0.000 1.126 85 V CA 1.435 63.629 62.300 -0.177 0.000 1.141 85 V CB -1.833 29.888 31.823 -0.169 0.000 0.743 85 V HN 0.755 nan 8.190 nan 0.000 0.492 86 T N -1.921 112.543 114.554 -0.151 0.000 3.107 86 T HA 0.482 4.832 4.350 0.000 0.000 0.249 86 T C 0.935 175.648 174.700 0.022 0.000 1.096 86 T CA 0.390 62.458 62.100 -0.053 0.000 1.012 86 T CB -0.301 68.569 68.868 0.003 0.000 0.977 86 T HN 0.936 nan 8.240 nan 0.000 0.527 87 A N 2.490 125.328 122.820 0.029 0.000 2.565 87 A HA 0.284 4.604 4.320 0.000 0.000 0.237 87 A C 0.840 178.466 177.584 0.070 0.000 1.053 87 A CA -0.034 52.074 52.037 0.118 0.000 0.755 87 A CB -0.555 18.530 19.000 0.141 0.000 0.980 87 A HN 0.609 nan 8.150 nan 0.000 0.506 88 N N 0.513 119.258 118.700 0.076 0.000 2.758 88 N HA -0.135 4.605 4.740 0.000 0.000 0.248 88 N C -0.373 175.158 175.510 0.035 0.000 1.076 88 N CA 1.249 54.328 53.050 0.048 0.000 0.696 88 N CB -1.710 36.800 38.487 0.039 0.000 0.979 88 N HN 0.602 nan 8.380 nan 0.000 0.550 89 S N 0.001 115.723 115.700 0.036 0.000 2.565 89 S HA 0.205 4.675 4.470 0.000 0.000 0.274 89 S C 1.514 176.129 174.600 0.023 0.000 1.309 89 S CA -0.569 57.646 58.200 0.025 0.000 1.043 89 S CB 2.310 65.523 63.200 0.023 0.000 0.939 89 S HN 0.216 nan 8.310 nan 0.000 0.504 90 K N 1.225 121.637 120.400 0.020 0.000 2.116 90 K HA 0.190 4.511 4.320 0.000 0.000 0.203 90 K C -0.021 176.591 176.600 0.020 0.000 1.052 90 K CA 0.998 57.298 56.287 0.022 0.000 0.952 90 K CB 0.117 32.630 32.500 0.022 0.000 0.729 90 K HN 0.542 nan 8.250 nan 0.000 0.446 91 I N 0.689 121.269 120.570 0.016 0.000 2.619 91 I HA 0.203 4.373 4.170 0.000 0.000 0.292 91 I C -1.280 174.842 176.117 0.008 0.000 1.100 91 I CA -1.082 60.225 61.300 0.012 0.000 1.043 91 I CB 2.570 40.576 38.000 0.011 0.000 1.239 91 I HN -0.343 nan 8.210 nan 0.000 0.420 92 V N 6.233 126.150 119.914 0.005 0.000 2.531 92 V HA 0.420 4.540 4.120 0.000 0.000 0.301 92 V C -0.313 175.778 176.094 -0.006 0.000 1.034 92 V CA -0.711 61.589 62.300 0.000 0.000 0.865 92 V CB 2.159 33.984 31.823 0.003 0.000 0.995 92 V HN 0.387 nan 8.190 nan 0.000 0.424 93 V N 5.556 125.464 119.914 -0.010 0.000 2.398 93 V HA 0.448 4.568 4.120 0.000 0.000 0.286 93 V C -0.162 175.921 176.094 -0.018 0.000 1.026 93 V CA -0.563 61.732 62.300 -0.009 0.000 0.868 93 V CB 1.903 33.721 31.823 -0.009 0.000 0.982 93 V HN 0.624 nan 8.190 nan 0.000 0.443 94 V N 4.566 124.475 119.914 -0.009 0.000 2.328 94 V HA 0.401 4.521 4.120 0.000 0.000 0.278 94 V C 0.872 176.985 176.094 0.032 0.000 1.021 94 V CA 0.151 62.433 62.300 -0.030 0.000 0.838 94 V CB 1.209 32.979 31.823 -0.089 0.000 0.999 94 V HN 1.041 nan 8.190 nan 0.000 0.447 95 T N 0.739 115.299 114.554 0.010 0.000 3.111 95 T HA 0.452 4.802 4.350 0.000 0.000 0.284 95 T C 0.545 175.267 174.700 0.037 0.000 0.983 95 T CA 0.439 62.557 62.100 0.030 0.000 0.900 95 T CB 0.508 69.371 68.868 -0.010 0.000 1.132 95 T HN 0.733 nan 8.240 nan 0.000 0.531 96 A N 0.443 123.280 122.820 0.028 0.000 2.351 96 A HA 0.844 5.164 4.320 0.000 0.000 0.257 96 A C 1.008 178.663 177.584 0.118 0.000 1.087 96 A CA 0.326 52.385 52.037 0.037 0.000 0.798 96 A CB -0.290 18.712 19.000 0.002 0.000 1.033 96 A HN 1.577 nan 8.150 nan 0.000 0.488 97 G N -1.395 107.461 108.800 0.094 0.000 2.334 97 G HA2 0.472 4.432 3.960 0.000 0.000 0.315 97 G HA3 0.472 4.432 3.960 0.000 0.000 0.315 97 G C -0.420 174.521 174.900 0.068 0.000 1.284 97 G CA -0.094 45.080 45.100 0.123 0.000 0.985 97 G HN 2.127 nan 8.290 nan 0.000 0.504 98 V N -1.411 118.541 119.914 0.063 0.000 2.863 98 V HA 0.934 5.054 4.120 0.000 0.000 0.307 98 V C 0.559 176.669 176.094 0.027 0.000 1.061 98 V CA -0.070 62.250 62.300 0.034 0.000 1.024 98 V CB 1.269 33.110 31.823 0.030 0.000 1.049 98 V HN 1.368 nan 8.190 nan 0.000 0.471 99 R N 1.759 122.268 120.500 0.014 0.000 2.923 99 R HA 0.624 4.964 4.340 0.000 0.000 0.252 99 R C -0.680 175.624 176.300 0.006 0.000 1.130 99 R CA -1.003 55.103 56.100 0.010 0.000 1.043 99 R CB 1.146 31.451 30.300 0.008 0.000 1.205 99 R HN 0.704 nan 8.270 nan 0.000 0.495 100 Q N 1.213 121.010 119.800 -0.005 0.000 2.332 100 Q HA 0.092 4.432 4.340 0.000 0.000 0.263 100 Q C -0.498 175.500 176.000 -0.004 0.000 0.979 100 Q CA -0.277 55.516 55.803 -0.017 0.000 0.885 100 Q CB 1.004 29.703 28.738 -0.065 0.000 1.218 100 Q HN 0.293 nan 8.270 nan 0.000 0.405 101 Q N 1.477 121.281 119.800 0.006 0.000 2.312 101 Q HA 0.054 4.394 4.340 0.000 0.000 0.236 101 Q C -0.535 175.477 176.000 0.019 0.000 0.965 101 Q CA -0.197 55.616 55.803 0.017 0.000 0.894 101 Q CB 0.732 29.483 28.738 0.021 0.000 1.225 101 Q HN 0.595 nan 8.270 nan 0.000 0.478 102 E N -0.075 120.141 120.200 0.026 0.000 2.729 102 E HA 0.040 4.390 4.350 0.000 0.000 0.246 102 E C 0.558 177.196 176.600 0.064 0.000 0.984 102 E CA 0.983 57.406 56.400 0.039 0.000 0.951 102 E CB -0.250 29.472 29.700 0.036 0.000 0.914 102 E HN 0.761 nan 8.360 nan 0.000 0.509 103 G N 3.981 112.849 108.800 0.113 0.000 2.358 103 G HA2 -0.360 3.600 3.960 0.000 0.000 0.224 103 G HA3 -0.360 3.600 3.960 0.000 0.000 0.224 103 G C 0.232 175.227 174.900 0.158 0.000 1.073 103 G CA 0.181 45.373 45.100 0.154 0.000 0.635 103 G HN 0.696 nan 8.290 nan 0.000 0.509 104 E N 1.834 122.086 120.200 0.086 0.000 2.414 104 E HA 0.452 4.802 4.350 0.000 0.000 0.263 104 E C 0.533 177.173 176.600 0.066 0.000 1.000 104 E CA 0.294 56.732 56.400 0.064 0.000 0.914 104 E CB 0.283 30.002 29.700 0.031 0.000 0.948 104 E HN 0.293 nan 8.360 nan 0.000 0.444 105 S N 3.144 118.890 115.700 0.077 0.000 2.600 105 S HA 0.093 4.563 4.470 0.000 0.000 0.265 105 S C 1.054 175.668 174.600 0.023 0.000 1.325 105 S CA -0.497 57.748 58.200 0.075 0.000 1.002 105 S CB 0.894 64.138 63.200 0.073 0.000 0.921 105 S HN 0.563 nan 8.310 nan 0.000 0.554 106 R N 0.475 120.982 120.500 0.012 0.000 2.148 106 R HA 0.014 4.354 4.340 0.000 0.000 0.227 106 R C 1.652 177.958 176.300 0.010 0.000 1.103 106 R CA 0.929 57.033 56.100 0.005 0.000 0.983 106 R CB -0.462 29.848 30.300 0.018 0.000 0.874 106 R HN 0.559 nan 8.270 nan 0.000 0.451 107 L N 0.296 121.528 121.223 0.016 0.000 2.395 107 L HA -0.036 4.305 4.340 0.000 0.000 0.218 107 L C 2.025 178.897 176.870 0.003 0.000 1.130 107 L CA 0.695 55.539 54.840 0.007 0.000 0.826 107 L CB -0.607 41.458 42.059 0.009 0.000 0.941 107 L HN 0.268 nan 8.230 nan 0.000 0.451 108 N N 1.141 119.847 118.700 0.009 0.000 2.453 108 N HA -0.102 4.638 4.740 0.000 0.000 0.183 108 N C 1.541 177.053 175.510 0.004 0.000 1.041 108 N CA 0.670 53.725 53.050 0.008 0.000 0.900 108 N CB 0.159 38.655 38.487 0.015 0.000 0.961 108 N HN 0.421 nan 8.380 nan 0.000 0.443 109 L N -0.166 121.058 121.223 0.001 0.000 2.592 109 L HA 0.083 4.423 4.340 0.000 0.000 0.227 109 L C 2.138 179.003 176.870 -0.009 0.000 1.127 109 L CA -0.190 54.650 54.840 0.001 0.000 0.884 109 L CB -0.076 41.984 42.059 0.002 0.000 1.065 109 L HN -0.063 nan 8.230 nan 0.000 0.457 110 V N 0.566 120.469 119.914 -0.017 0.000 2.252 110 V HA -0.373 3.748 4.120 0.000 0.000 0.249 110 V C 2.584 178.664 176.094 -0.022 0.000 1.056 110 V CA 2.350 64.630 62.300 -0.032 0.000 1.022 110 V CB 0.079 31.882 31.823 -0.033 0.000 0.641 110 V HN 0.561 nan 8.190 nan 0.000 0.445 111 Q N -0.373 119.421 119.800 -0.009 0.000 2.020 111 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 111 Q C 2.370 178.380 176.000 0.017 0.000 0.982 111 Q CA 2.333 58.136 55.803 0.001 0.000 0.838 111 Q CB -0.244 28.494 28.738 0.001 0.000 0.899 111 Q HN 0.626 nan 8.270 nan 0.000 0.423 112 R N -0.321 120.191 120.500 0.020 0.000 2.080 112 R HA -0.116 4.224 4.340 0.000 0.000 0.236 112 R C 2.026 178.363 176.300 0.062 0.000 1.137 112 R CA 1.815 57.937 56.100 0.036 0.000 0.943 112 R CB -0.433 29.886 30.300 0.032 0.000 0.846 112 R HN 0.408 nan 8.270 nan 0.000 0.431 113 N N -0.170 118.560 118.700 0.050 0.000 2.309 113 N HA -0.107 4.633 4.740 0.000 0.000 0.182 113 N C 1.590 177.151 175.510 0.086 0.000 1.018 113 N CA 0.570 53.668 53.050 0.080 0.000 0.876 113 N CB 0.145 38.628 38.487 -0.006 0.000 0.972 113 N HN -0.010 nan 8.380 nan 0.000 0.434 114 V N 1.434 121.366 119.914 0.030 0.000 2.427 114 V HA -0.170 3.950 4.120 0.000 0.000 0.248 114 V C 1.832 178.000 176.094 0.123 0.000 1.051 114 V CA 1.339 63.667 62.300 0.047 0.000 1.048 114 V CB -0.401 31.431 31.823 0.015 0.000 0.666 114 V HN 0.380 nan 8.190 nan 0.000 0.456 115 N N 0.116 118.880 118.700 0.107 0.000 2.188 115 N HA -0.107 4.633 4.740 0.000 0.000 0.184 115 N C 1.783 177.397 175.510 0.174 0.000 1.018 115 N CA 1.210 54.328 53.050 0.114 0.000 0.858 115 N CB -0.333 38.197 38.487 0.072 0.000 0.989 115 N HN 0.325 nan 8.380 nan 0.000 0.426 116 V N 0.666 120.708 119.914 0.215 0.000 2.295 116 V HA -0.202 3.918 4.120 0.000 0.000 0.246 116 V C 1.914 178.164 176.094 0.259 0.000 1.049 116 V CA 1.392 63.849 62.300 0.261 0.000 1.024 116 V CB -0.601 31.388 31.823 0.276 0.000 0.648 116 V HN 0.113 nan 8.190 nan 0.000 0.447 117 F N 0.454 120.434 119.950 0.051 0.000 2.186 117 F HA -0.062 4.465 4.527 0.000 0.000 0.299 117 F C 2.320 178.112 175.800 -0.012 0.000 1.090 117 F CA 1.258 59.258 58.000 0.001 0.000 1.307 117 F CB -0.526 38.469 39.000 -0.009 0.000 1.019 117 F HN 0.044 nan 8.300 nan 0.000 0.489 118 K N -0.976 119.542 120.400 0.197 0.000 2.211 118 K HA -0.224 4.096 4.320 0.000 0.000 0.204 118 K C 1.909 178.576 176.600 0.111 0.000 1.047 118 K CA 1.521 57.877 56.287 0.115 0.000 0.935 118 K CB -0.354 32.209 32.500 0.106 0.000 0.728 118 K HN 0.288 nan 8.250 nan 0.000 0.452 119 F N 0.573 120.508 119.950 -0.024 0.000 2.274 119 F HA 0.116 4.643 4.527 0.000 0.000 0.288 119 F C 1.646 177.351 175.800 -0.159 0.000 1.069 119 F CA 0.509 58.469 58.000 -0.067 0.000 1.343 119 F CB -0.223 38.757 39.000 -0.033 0.000 1.089 119 F HN -0.192 nan 8.300 nan 0.000 0.517 120 I N 0.616 120.806 120.570 -0.633 0.000 2.252 120 I HA -0.272 3.899 4.170 0.000 0.000 0.245 120 I C 2.299 178.000 176.117 -0.692 0.000 1.102 120 I CA 0.756 61.516 61.300 -0.900 0.000 1.385 120 I CB -0.425 37.224 38.000 -0.586 0.000 1.064 120 I HN 0.130 nan 8.210 nan 0.000 0.414 121 I N 1.069 121.383 120.570 -0.428 0.000 2.163 121 I HA -0.174 3.996 4.170 0.000 0.000 0.243 121 I C -0.139 175.810 176.117 -0.281 0.000 1.085 121 I CA 1.949 63.071 61.300 -0.296 0.000 1.347 121 I CB -2.944 34.975 38.000 -0.135 0.000 1.044 121 I HN 0.141 nan 8.210 nan 0.000 0.408 122 P HA -0.139 nan 4.420 nan 0.000 0.218 122 P C 1.749 178.881 177.300 -0.280 0.000 1.148 122 P CA 1.194 64.166 63.100 -0.213 0.000 0.822 122 P CB -0.056 31.555 31.700 -0.148 0.000 0.784 123 Q N -0.621 118.896 119.800 -0.472 0.000 2.046 123 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 123 Q C 2.288 178.091 176.000 -0.328 0.000 0.975 123 Q CA 1.271 56.767 55.803 -0.512 0.000 0.836 123 Q CB -1.030 26.975 28.738 -1.222 0.000 0.896 123 Q HN 0.347 nan 8.270 nan 0.000 0.428 124 I N 0.735 121.064 120.570 -0.403 0.000 2.118 124 I HA -0.262 3.909 4.170 0.000 0.000 0.241 124 I C 2.378 178.461 176.117 -0.058 0.000 1.070 124 I CA 1.527 62.745 61.300 -0.137 0.000 1.327 124 I CB -0.552 37.364 38.000 -0.140 0.000 1.034 124 I HN 0.077 nan 8.210 nan 0.000 0.405 125 V N -1.071 118.777 119.914 -0.110 0.000 2.667 125 V HA -0.201 3.919 4.120 0.000 0.000 0.252 125 V C 2.415 178.447 176.094 -0.104 0.000 1.065 125 V CA 1.672 63.921 62.300 -0.085 0.000 1.083 125 V CB -0.908 30.861 31.823 -0.090 0.000 0.692 125 V HN 0.419 nan 8.190 nan 0.000 0.468 126 K N -0.301 120.001 120.400 -0.162 0.000 2.057 126 K HA -0.181 4.139 4.320 0.000 0.000 0.207 126 K C 2.056 178.452 176.600 -0.339 0.000 1.049 126 K CA 2.252 58.370 56.287 -0.281 0.000 0.931 126 K CB -0.390 31.868 32.500 -0.404 0.000 0.714 126 K HN 0.596 nan 8.250 nan 0.000 0.440 127 Y N -0.090 120.189 120.300 -0.035 0.000 2.448 127 Y HA 0.136 4.686 4.550 0.000 0.000 0.289 127 Y C 0.635 176.533 175.900 -0.003 0.000 1.114 127 Y CA 0.132 58.230 58.100 -0.003 0.000 1.235 127 Y CB 0.862 39.342 38.460 0.033 0.000 1.045 127 Y HN -0.114 nan 8.280 nan 0.000 0.554 128 S N 1.087 116.849 115.700 0.103 0.000 2.130 128 S HA 0.211 4.681 4.470 0.000 0.000 0.165 128 S C -2.174 172.432 174.600 0.010 0.000 1.677 128 S CA -0.991 57.242 58.200 0.055 0.000 1.227 128 S CB 0.691 63.925 63.200 0.057 0.000 1.115 128 S HN 0.037 nan 8.310 nan 0.000 0.452 129 P HA -0.049 nan 4.420 nan 0.000 0.221 129 P C 0.216 177.510 177.300 -0.009 0.000 1.145 129 P CA 1.112 64.199 63.100 -0.022 0.000 0.795 129 P CB 0.114 31.798 31.700 -0.028 0.000 0.775 130 D N -1.195 119.208 120.400 0.004 0.000 2.501 130 D HA 0.065 4.705 4.640 0.000 0.000 0.226 130 D C 0.563 176.872 176.300 0.015 0.000 1.198 130 D CA -0.085 53.922 54.000 0.011 0.000 0.830 130 D CB -0.046 40.765 40.800 0.019 0.000 1.014 130 D HN 0.252 nan 8.370 nan 0.000 0.496 131 C N -0.451 118.855 119.300 0.009 0.000 2.470 131 C HA 0.594 5.054 4.460 0.000 0.000 0.350 131 C C 0.438 175.432 174.990 0.007 0.000 1.341 131 C CA -0.843 58.182 59.018 0.012 0.000 2.440 131 C CB 0.889 28.636 27.740 0.012 0.000 2.295 131 C HN 0.057 nan 8.230 nan 0.000 0.645 132 I N 1.837 122.415 120.570 0.012 0.000 2.377 132 I HA 0.428 4.598 4.170 0.000 0.000 0.293 132 I C 0.005 176.127 176.117 0.009 0.000 0.987 132 I CA -0.462 60.845 61.300 0.011 0.000 1.185 132 I CB 1.261 39.276 38.000 0.024 0.000 1.341 132 I HN 0.671 nan 8.210 nan 0.000 0.455 133 I N 6.789 127.364 120.570 0.008 0.000 2.377 133 I HA 0.414 4.584 4.170 0.000 0.000 0.293 133 I C -0.119 176.005 176.117 0.011 0.000 0.987 133 I CA -0.534 60.770 61.300 0.007 0.000 1.185 133 I CB 1.715 39.718 38.000 0.004 0.000 1.341 133 I HN 0.296 nan 8.210 nan 0.000 0.455 134 I N 6.676 127.251 120.570 0.009 0.000 2.330 134 I HA 0.288 4.458 4.170 0.000 0.000 0.289 134 I C -0.402 175.727 176.117 0.021 0.000 1.001 134 I CA -0.793 60.512 61.300 0.009 0.000 1.193 134 I CB 1.638 39.637 38.000 -0.001 0.000 1.345 134 I HN 0.205 nan 8.210 nan 0.000 0.461 135 V N 7.534 127.465 119.914 0.029 0.000 2.432 135 V HA 0.171 4.291 4.120 0.000 0.000 0.275 135 V C 0.709 176.825 176.094 0.036 0.000 1.043 135 V CA -0.224 62.118 62.300 0.071 0.000 0.925 135 V CB 1.617 33.488 31.823 0.080 0.000 0.985 135 V HN 0.631 nan 8.190 nan 0.000 0.466 136 V N 2.398 122.347 119.914 0.058 0.000 3.151 136 V HA 0.049 4.169 4.120 0.000 0.000 0.241 136 V C 1.151 177.258 176.094 0.022 0.000 1.173 136 V CA 0.396 62.701 62.300 0.008 0.000 1.154 136 V CB 0.586 32.409 31.823 -0.000 0.000 0.898 136 V HN 0.820 nan 8.190 nan 0.000 0.473 137 S N 1.751 117.516 115.700 0.109 0.000 2.558 137 S HA 0.051 4.521 4.470 0.000 0.000 0.291 137 S C 0.040 174.644 174.600 0.006 0.000 1.306 137 S CA 0.215 58.476 58.200 0.102 0.000 1.056 137 S CB -0.022 63.343 63.200 0.275 0.000 0.836 137 S HN 0.564 nan 8.310 nan 0.000 0.504 138 N N 2.665 121.369 118.700 0.007 0.000 2.508 138 N HA 0.344 5.084 4.740 0.000 0.000 0.285 138 N C -2.685 172.800 175.510 -0.041 0.000 1.144 138 N CA -1.660 51.390 53.050 0.000 0.000 0.978 138 N CB 0.745 39.255 38.487 0.039 0.000 1.180 138 N HN 0.361 nan 8.380 nan 0.000 0.484 139 P HA -0.018 nan 4.420 nan 0.000 0.276 139 P C 0.566 177.852 177.300 -0.023 0.000 1.253 139 P CA 0.029 63.128 63.100 -0.001 0.000 0.766 139 P CB 1.481 33.179 31.700 -0.003 0.000 0.845 140 V N 3.751 123.683 119.914 0.028 0.000 2.358 140 V HA -0.187 3.933 4.120 0.000 0.000 0.246 140 V C 1.697 177.789 176.094 -0.003 0.000 1.047 140 V CA 2.067 64.359 62.300 -0.013 0.000 1.035 140 V CB -0.663 31.133 31.823 -0.044 0.000 0.658 140 V HN 0.442 nan 8.190 nan 0.000 0.452 141 D N -0.164 120.274 120.400 0.062 0.000 2.117 141 D HA -0.114 4.526 4.640 0.000 0.000 0.198 141 D C 2.074 178.426 176.300 0.086 0.000 0.982 141 D CA 1.698 55.759 54.000 0.102 0.000 0.828 141 D CB -0.088 40.801 40.800 0.148 0.000 0.967 141 D HN 0.471 nan 8.370 nan 0.000 0.464 142 I N 0.809 121.409 120.570 0.049 0.000 2.179 142 I HA -0.228 3.942 4.170 0.000 0.000 0.242 142 I C 2.429 178.548 176.117 0.004 0.000 1.088 142 I CA 0.739 62.068 61.300 0.047 0.000 1.357 142 I CB -0.083 37.916 38.000 -0.002 0.000 1.051 142 I HN -0.054 nan 8.210 nan 0.000 0.409 143 L N -0.231 120.905 121.223 -0.145 0.000 2.141 143 L HA -0.161 4.179 4.340 0.000 0.000 0.209 143 L C 2.540 179.276 176.870 -0.223 0.000 1.094 143 L CA 1.172 55.800 54.840 -0.355 0.000 0.763 143 L CB -0.853 40.775 42.059 -0.718 0.000 0.908 143 L HN 0.255 nan 8.230 nan 0.000 0.437 144 T N -1.039 113.406 114.554 -0.181 0.000 2.746 144 T HA -0.269 4.081 4.350 0.000 0.000 0.267 144 T C 1.687 176.082 174.700 -0.508 0.000 1.039 144 T CA 1.587 63.488 62.100 -0.331 0.000 1.142 144 T CB -0.378 68.244 68.868 -0.411 0.000 0.866 144 T HN 0.354 nan 8.240 nan 0.000 0.444 145 Y N 1.879 121.935 120.300 -0.408 0.000 2.145 145 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 145 Y C 2.261 178.222 175.900 0.100 0.000 1.145 145 Y CA 0.830 58.908 58.100 -0.037 0.000 1.148 145 Y CB -0.630 37.994 38.460 0.274 0.000 0.981 145 Y HN -0.030 nan 8.280 nan 0.000 0.507 146 V N -0.199 119.729 119.914 0.023 0.000 2.343 146 V HA -0.334 3.786 4.120 0.000 0.000 0.247 146 V C 2.282 178.356 176.094 -0.032 0.000 1.051 146 V CA 2.458 64.734 62.300 -0.039 0.000 1.036 146 V CB -1.121 30.697 31.823 -0.008 0.000 0.654 146 V HN 0.510 nan 8.190 nan 0.000 0.451 147 T N -1.342 113.230 114.554 0.030 0.000 2.746 147 T HA -0.245 4.105 4.350 0.000 0.000 0.267 147 T C 1.433 176.155 174.700 0.037 0.000 1.039 147 T CA 1.809 63.959 62.100 0.085 0.000 1.142 147 T CB -0.381 68.563 68.868 0.125 0.000 0.866 147 T HN 0.706 nan 8.240 nan 0.000 0.444 148 W N 2.653 123.827 121.300 -0.210 0.000 2.335 148 W HA -0.123 4.537 4.660 0.000 0.000 0.311 148 W C 1.917 178.355 176.519 -0.136 0.000 1.213 148 W CA 1.081 58.341 57.345 -0.141 0.000 1.274 148 W CB -0.229 29.198 29.460 -0.056 0.000 1.148 148 W HN -0.030 nan 8.180 nan 0.000 0.498 149 K N 0.164 120.365 120.400 -0.332 0.000 2.031 149 K HA -0.057 4.263 4.320 0.000 0.000 0.205 149 K C 2.159 178.588 176.600 -0.285 0.000 1.049 149 K CA 1.630 57.631 56.287 -0.477 0.000 0.939 149 K CB -1.215 31.006 32.500 -0.466 0.000 0.717 149 K HN 0.323 nan 8.250 nan 0.000 0.438 150 L N 1.565 122.686 121.223 -0.170 0.000 2.201 150 L HA -0.125 4.215 4.340 0.000 0.000 0.212 150 L C 2.462 179.261 176.870 -0.118 0.000 1.105 150 L CA 1.268 56.040 54.840 -0.115 0.000 0.775 150 L CB -0.486 41.540 42.059 -0.055 0.000 0.913 150 L HN 0.192 nan 8.230 nan 0.000 0.440 151 S N -0.665 114.968 115.700 -0.111 0.000 2.436 151 S HA 0.021 4.491 4.470 0.000 0.000 0.228 151 S C 1.784 176.322 174.600 -0.104 0.000 1.014 151 S CA 0.595 58.742 58.200 -0.088 0.000 0.950 151 S CB -0.026 63.153 63.200 -0.035 0.000 0.784 151 S HN 0.499 nan 8.310 nan 0.000 0.504 152 G N 1.012 109.715 108.800 -0.162 0.000 2.189 152 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 152 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 152 G C 0.024 174.871 174.900 -0.088 0.000 0.975 152 G CA 0.571 45.576 45.100 -0.157 0.000 0.644 152 G HN 0.570 nan 8.290 nan 0.000 0.537 153 L N 1.041 122.247 121.223 -0.028 0.000 2.453 153 L HA 0.414 4.754 4.340 0.000 0.000 0.261 153 L C -1.452 175.510 176.870 0.154 0.000 1.179 153 L CA -2.054 52.809 54.840 0.040 0.000 0.813 153 L CB 0.448 42.538 42.059 0.051 0.000 1.110 153 L HN -0.073 nan 8.230 nan 0.000 0.466 154 P HA 0.086 nan 4.420 nan 0.000 0.272 154 P C -0.226 177.168 177.300 0.158 0.000 1.230 154 P CA -0.534 62.653 63.100 0.144 0.000 0.788 154 P CB 0.423 32.107 31.700 -0.028 0.000 0.949 155 K N 1.548 122.094 120.400 0.242 0.000 2.211 155 K HA -0.219 4.101 4.320 0.000 0.000 0.204 155 K C 1.561 178.176 176.600 0.025 0.000 1.047 155 K CA 1.525 57.817 56.287 0.007 0.000 0.935 155 K CB -0.786 31.587 32.500 -0.212 0.000 0.728 155 K HN 0.599 nan 8.250 nan 0.000 0.452 156 H N 0.470 119.577 119.070 0.061 0.000 2.559 156 H HA 0.115 4.671 4.556 0.000 0.000 0.273 156 H C 1.006 176.374 175.328 0.067 0.000 1.000 156 H CA 0.392 56.470 56.048 0.049 0.000 1.195 156 H CB -0.003 29.782 29.762 0.039 0.000 1.368 156 H HN 0.186 nan 8.280 nan 0.000 0.592 157 R N 0.900 121.260 120.500 -0.233 0.000 2.432 157 R HA 0.280 4.620 4.340 0.000 0.000 0.260 157 R C -0.517 175.779 176.300 -0.006 0.000 0.935 157 R CA -0.052 55.977 56.100 -0.119 0.000 1.080 157 R CB 1.279 31.456 30.300 -0.205 0.000 1.155 157 R HN 0.039 nan 8.270 nan 0.000 0.531 158 V N 2.321 122.259 119.914 0.041 0.000 2.409 158 V HA 0.432 4.552 4.120 0.000 0.000 0.290 158 V C -0.384 175.750 176.094 0.066 0.000 1.017 158 V CA -0.563 61.771 62.300 0.056 0.000 0.841 158 V CB 2.086 33.969 31.823 0.099 0.000 1.003 158 V HN 0.082 nan 8.190 nan 0.000 0.426 159 I N 3.714 124.307 120.570 0.038 0.000 2.466 159 I HA 0.625 4.795 4.170 0.000 0.000 0.289 159 I C 0.692 176.825 176.117 0.025 0.000 1.026 159 I CA -0.508 60.827 61.300 0.059 0.000 1.078 159 I CB 2.184 40.213 38.000 0.048 0.000 1.249 159 I HN 0.680 nan 8.210 nan 0.000 0.429 160 G N 2.416 111.243 108.800 0.046 0.000 2.338 160 G HA2 0.306 4.266 3.960 0.000 0.000 0.298 160 G HA3 0.306 4.266 3.960 0.000 0.000 0.298 160 G C 0.930 175.842 174.900 0.021 0.000 1.140 160 G CA -0.249 44.860 45.100 0.015 0.000 0.860 160 G HN 0.761 nan 8.290 nan 0.000 0.470 161 S N 2.033 117.722 115.700 -0.018 0.000 2.419 161 S HA 0.031 4.501 4.470 0.000 0.000 0.235 161 S C 2.177 176.759 174.600 -0.030 0.000 1.019 161 S CA 1.135 59.315 58.200 -0.034 0.000 0.982 161 S CB -0.744 62.414 63.200 -0.069 0.000 0.789 161 S HN 2.124 nan 8.310 nan 0.000 0.490 162 G N 0.967 109.741 108.800 -0.044 0.000 2.685 162 G HA2 -0.393 3.567 3.960 0.000 0.000 0.329 162 G HA3 -0.393 3.567 3.960 0.000 0.000 0.329 162 G C 0.770 175.706 174.900 0.059 0.000 1.271 162 G CA 0.571 45.687 45.100 0.028 0.000 1.003 162 G HN 0.904 nan 8.290 nan 0.000 0.549 163 C N 1.737 121.117 119.300 0.133 0.000 2.525 163 C HA 0.339 4.799 4.460 0.000 0.000 0.313 163 C C 2.161 177.229 174.990 0.131 0.000 1.311 163 C CA 0.385 59.505 59.018 0.169 0.000 1.725 163 C CB -2.023 25.807 27.740 0.150 0.000 1.926 163 C HN 0.675 nan 8.230 nan 0.000 0.595 164 N N 1.004 119.765 118.700 0.102 0.000 2.142 164 N HA -0.146 4.594 4.740 0.000 0.000 0.186 164 N C 1.826 177.387 175.510 0.085 0.000 1.023 164 N CA 1.051 54.160 53.050 0.099 0.000 0.852 164 N CB 0.018 38.556 38.487 0.085 0.000 0.998 164 N HN 0.450 nan 8.380 nan 0.000 0.424 165 L N 1.608 122.880 121.223 0.082 0.000 2.056 165 L HA -0.070 4.270 4.340 0.000 0.000 0.207 165 L C 1.147 178.104 176.870 0.145 0.000 1.078 165 L CA 1.826 56.727 54.840 0.101 0.000 0.749 165 L CB -0.757 41.357 42.059 0.091 0.000 0.901 165 L HN 0.078 nan 8.230 nan 0.000 0.433 166 D N -0.749 119.762 120.400 0.186 0.000 2.104 166 D HA -0.184 4.456 4.640 0.000 0.000 0.194 166 D C 2.202 178.598 176.300 0.159 0.000 0.994 166 D CA 1.720 55.833 54.000 0.187 0.000 0.830 166 D CB -0.254 40.660 40.800 0.190 0.000 0.959 166 D HN 0.304 nan 8.370 nan 0.000 0.452 167 S N -0.120 115.641 115.700 0.101 0.000 2.383 167 S HA -0.084 4.386 4.470 0.000 0.000 0.227 167 S C 2.067 176.718 174.600 0.086 0.000 1.026 167 S CA 0.856 59.087 58.200 0.051 0.000 0.981 167 S CB -0.285 62.864 63.200 -0.084 0.000 0.818 167 S HN 0.375 nan 8.310 nan 0.000 0.472 168 A N 2.023 124.890 122.820 0.078 0.000 1.902 168 A HA -0.098 4.222 4.320 0.000 0.000 0.217 168 A C 2.146 179.807 177.584 0.128 0.000 1.181 168 A CA 1.238 53.319 52.037 0.074 0.000 0.623 168 A CB -0.443 18.598 19.000 0.068 0.000 0.818 168 A HN 0.401 nan 8.150 nan 0.000 0.443 169 R N -1.960 118.639 120.500 0.164 0.000 2.073 169 R HA -0.122 4.218 4.340 0.000 0.000 0.234 169 R C 2.009 178.450 176.300 0.235 0.000 1.134 169 R CA 1.626 57.856 56.100 0.216 0.000 0.952 169 R CB -0.532 29.893 30.300 0.209 0.000 0.850 169 R HN 0.572 nan 8.270 nan 0.000 0.433 170 F N 1.792 121.796 119.950 0.090 0.000 2.134 170 F HA -0.172 4.355 4.527 0.000 0.000 0.299 170 F C 2.097 177.925 175.800 0.048 0.000 1.097 170 F CA 1.558 59.601 58.000 0.072 0.000 1.264 170 F CB 0.005 39.013 39.000 0.013 0.000 1.001 170 F HN -0.169 nan 8.300 nan 0.000 0.479 171 R N -1.500 119.018 120.500 0.029 0.000 2.115 171 R HA -0.189 4.151 4.340 0.000 0.000 0.230 171 R C 2.127 178.348 176.300 -0.133 0.000 1.111 171 R CA 1.464 57.500 56.100 -0.107 0.000 0.976 171 R CB -0.941 29.323 30.300 -0.060 0.000 0.870 171 R HN 0.452 nan 8.270 nan 0.000 0.445 172 Y N 1.670 121.892 120.300 -0.130 0.000 2.145 172 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 172 Y C 1.766 177.581 175.900 -0.142 0.000 1.145 172 Y CA 1.344 59.368 58.100 -0.127 0.000 1.148 172 Y CB -0.330 38.085 38.460 -0.074 0.000 0.981 172 Y HN -0.079 nan 8.280 nan 0.000 0.507 173 L N -0.165 120.780 121.223 -0.462 0.000 2.093 173 L HA -0.219 4.121 4.340 0.000 0.000 0.208 173 L C 2.744 179.326 176.870 -0.480 0.000 1.085 173 L CA 1.753 56.274 54.840 -0.532 0.000 0.755 173 L CB -0.504 41.407 42.059 -0.247 0.000 0.904 173 L HN 0.394 nan 8.230 nan 0.000 0.435 174 M N -0.210 119.110 119.600 -0.466 0.000 2.132 174 M HA -0.152 4.328 4.480 0.000 0.000 0.263 174 M C 2.320 178.486 176.300 -0.224 0.000 1.065 174 M CA 1.893 57.016 55.300 -0.295 0.000 1.122 174 M CB -0.089 32.328 32.600 -0.305 0.000 1.365 174 M HN 0.185 nan 8.290 nan 0.000 0.411 175 A N -0.071 122.589 122.820 -0.267 0.000 1.933 175 A HA -0.196 4.125 4.320 0.000 0.000 0.218 175 A C 1.871 179.316 177.584 -0.231 0.000 1.175 175 A CA 2.035 53.949 52.037 -0.205 0.000 0.628 175 A CB -0.772 18.116 19.000 -0.187 0.000 0.814 175 A HN 0.629 nan 8.150 nan 0.000 0.444 176 E N 0.283 120.252 120.200 -0.384 0.000 2.106 176 E HA -0.124 4.226 4.350 0.000 0.000 0.192 176 E C 1.883 178.345 176.600 -0.231 0.000 0.984 176 E CA 1.221 57.416 56.400 -0.341 0.000 0.806 176 E CB -0.054 29.331 29.700 -0.526 0.000 0.750 176 E HN 0.395 nan 8.360 nan 0.000 0.458 177 K N -0.267 119.985 120.400 -0.246 0.000 2.155 177 K HA -0.012 4.308 4.320 0.000 0.000 0.203 177 K C 1.932 178.459 176.600 -0.121 0.000 1.052 177 K CA 0.782 56.947 56.287 -0.203 0.000 0.948 177 K CB -0.003 32.324 32.500 -0.287 0.000 0.728 177 K HN 0.283 nan 8.250 nan 0.000 0.448 178 L N -0.791 120.379 121.223 -0.089 0.000 2.513 178 L HA 0.160 4.500 4.340 0.000 0.000 0.222 178 L C 0.967 177.817 176.870 -0.034 0.000 1.096 178 L CA 0.365 55.184 54.840 -0.035 0.000 0.857 178 L CB 0.026 42.087 42.059 0.005 0.000 1.026 178 L HN 0.283 nan 8.230 nan 0.000 0.469 179 G N 1.899 110.667 108.800 -0.054 0.000 2.182 179 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 179 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 179 G C 0.103 174.997 174.900 -0.010 0.000 1.042 179 G CA 0.643 45.723 45.100 -0.033 0.000 0.775 179 G HN 0.450 nan 8.290 nan 0.000 0.501 180 I N -4.337 116.225 120.570 -0.013 0.000 3.294 180 I HA 0.804 4.974 4.170 0.000 0.000 0.311 180 I C 0.352 176.485 176.117 0.026 0.000 1.111 180 I CA -1.876 59.438 61.300 0.023 0.000 0.976 180 I CB 1.334 39.352 38.000 0.029 0.000 1.260 180 I HN 0.049 nan 8.210 nan 0.000 0.474 181 H N 1.987 121.049 119.070 -0.013 0.000 2.732 181 H HA 0.277 4.833 4.556 0.000 0.000 0.351 181 H C -2.079 173.231 175.328 -0.031 0.000 1.090 181 H CA -0.734 55.310 56.048 -0.008 0.000 1.431 181 H CB 1.348 31.108 29.762 -0.003 0.000 1.447 181 H HN 0.308 nan 8.280 nan 0.000 0.582 182 P HA -0.213 nan 4.420 nan 0.000 0.217 182 P C 1.381 178.639 177.300 -0.071 0.000 1.148 182 P CA 1.985 64.963 63.100 -0.202 0.000 0.828 182 P CB 0.068 31.642 31.700 -0.210 0.000 0.783 183 S N -1.783 114.044 115.700 0.212 0.000 2.440 183 S HA -0.093 4.377 4.470 0.000 0.000 0.238 183 S C 1.793 176.370 174.600 -0.039 0.000 1.010 183 S CA 1.448 59.736 58.200 0.146 0.000 0.972 183 S CB -1.281 62.062 63.200 0.238 0.000 0.774 183 S HN 0.027 nan 8.310 nan 0.000 0.501 184 S N 0.162 115.853 115.700 -0.014 0.000 2.575 184 S HA 0.277 4.747 4.470 0.000 0.000 0.215 184 S C 0.411 174.869 174.600 -0.237 0.000 0.966 184 S CA -0.257 57.900 58.200 -0.073 0.000 0.911 184 S CB -0.333 62.890 63.200 0.038 0.000 0.780 184 S HN 0.606 nan 8.310 nan 0.000 0.514 185 C N 2.171 121.277 119.300 -0.323 0.000 2.341 185 C HA 0.596 5.056 4.460 0.000 0.000 0.338 185 C C 0.063 174.757 174.990 -0.494 0.000 1.257 185 C CA -0.856 57.993 59.018 -0.282 0.000 1.883 185 C CB -0.383 27.267 27.740 -0.149 0.000 2.334 185 C HN 0.511 nan 8.230 nan 0.000 0.524 186 H N 0.178 119.281 119.070 0.055 0.000 2.589 186 H HA 0.709 5.265 4.556 0.000 0.000 0.351 186 H C 0.230 175.614 175.328 0.094 0.000 1.074 186 H CA 0.234 56.308 56.048 0.043 0.000 1.203 186 H CB 1.795 31.623 29.762 0.111 0.000 1.558 186 H HN 1.049 nan 8.280 nan 0.000 0.522 187 G N 1.596 110.436 108.800 0.067 0.000 2.473 187 G HA2 0.299 4.259 3.960 0.000 0.000 0.298 187 G HA3 0.299 4.259 3.960 0.000 0.000 0.298 187 G C -2.215 172.518 174.900 -0.278 0.000 1.575 187 G CA -0.997 44.170 45.100 0.113 0.000 0.846 187 G HN 0.399 nan 8.290 nan 0.000 0.585 188 W N 1.590 122.755 121.300 -0.224 0.000 2.538 188 W HA 0.651 5.311 4.660 0.000 0.000 0.322 188 W C -0.460 175.801 176.519 -0.431 0.000 1.028 188 W CA -0.914 56.292 57.345 -0.232 0.000 1.228 188 W CB 1.846 31.214 29.460 -0.153 0.000 1.356 188 W HN 0.199 nan 8.180 nan 0.000 0.452 189 I N 5.468 125.921 120.570 -0.196 0.000 2.312 189 I HA 0.390 4.560 4.170 0.000 0.000 0.290 189 I C 0.019 176.111 176.117 -0.042 0.000 1.008 189 I CA -1.062 60.091 61.300 -0.245 0.000 1.226 189 I CB -0.057 37.830 38.000 -0.188 0.000 1.371 189 I HN 0.363 nan 8.210 nan 0.000 0.468 190 L N 4.274 125.458 121.223 -0.066 0.000 2.235 190 L HA 0.916 5.256 4.340 0.000 0.000 0.260 190 L C 1.007 177.878 176.870 0.001 0.000 1.025 190 L CA -0.605 54.237 54.840 0.002 0.000 0.836 190 L CB 1.650 43.685 42.059 -0.038 0.000 1.395 190 L HN 0.761 nan 8.230 nan 0.000 0.443 191 G N 0.621 109.435 108.800 0.023 0.000 2.520 191 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 191 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 191 G C -0.324 174.623 174.900 0.079 0.000 1.161 191 G CA 0.042 45.162 45.100 0.032 0.000 0.946 191 G HN 0.694 nan 8.290 nan 0.000 0.565 192 E N 0.148 120.395 120.200 0.078 0.000 2.289 192 E HA 0.435 4.785 4.350 0.000 0.000 0.278 192 E C 1.352 178.030 176.600 0.130 0.000 1.032 192 E CA 0.145 56.607 56.400 0.104 0.000 0.854 192 E CB 0.769 30.515 29.700 0.077 0.000 1.046 192 E HN 0.676 nan 8.360 nan 0.000 0.409 193 H N 3.467 122.578 119.070 0.070 0.000 2.357 193 H HA -0.149 4.407 4.556 0.000 0.000 0.296 193 H C 1.026 176.400 175.328 0.077 0.000 1.108 193 H CA 2.366 58.456 56.048 0.069 0.000 1.273 193 H CB -0.099 29.698 29.762 0.057 0.000 1.367 193 H HN 0.532 nan 8.280 nan 0.000 0.498 194 G N -0.557 108.138 108.800 -0.175 0.000 3.287 194 G HA2 -0.086 3.874 3.960 0.000 0.000 0.172 194 G HA3 -0.086 3.874 3.960 0.000 0.000 0.172 194 G C 1.033 175.899 174.900 -0.057 0.000 1.922 194 G CA 0.422 45.380 45.100 -0.237 0.000 0.952 194 G HN 0.364 nan 8.290 nan 0.000 0.520 195 D N 0.382 120.789 120.400 0.011 0.000 2.158 195 D HA -0.059 4.581 4.640 0.000 0.000 0.197 195 D C 2.357 178.654 176.300 -0.005 0.000 0.995 195 D CA 1.364 55.375 54.000 0.018 0.000 0.846 195 D CB -0.151 40.667 40.800 0.030 0.000 0.941 195 D HN 0.184 nan 8.370 nan 0.000 0.456 196 S N -0.073 115.636 115.700 0.016 0.000 2.583 196 S HA 0.092 4.562 4.470 0.000 0.000 0.239 196 S C 0.564 175.198 174.600 0.057 0.000 0.966 196 S CA -0.396 57.820 58.200 0.027 0.000 0.973 196 S CB 0.168 63.386 63.200 0.030 0.000 0.794 196 S HN 0.261 nan 8.310 nan 0.000 0.463 197 S N 1.187 116.937 115.700 0.083 0.000 2.569 197 S HA 0.332 4.802 4.470 0.000 0.000 0.274 197 S C 0.032 174.733 174.600 0.169 0.000 1.353 197 S CA -0.450 57.823 58.200 0.121 0.000 1.023 197 S CB 0.448 63.745 63.200 0.162 0.000 0.876 197 S HN 0.089 nan 8.310 nan 0.000 0.540 198 V N 1.598 121.518 119.914 0.010 0.000 2.448 198 V HA 0.689 4.809 4.120 0.000 0.000 0.295 198 V C 0.377 176.200 176.094 -0.452 0.000 1.025 198 V CA -0.621 61.610 62.300 -0.115 0.000 0.859 198 V CB 1.111 32.854 31.823 -0.132 0.000 0.988 198 V HN 1.172 nan 8.190 nan 0.000 0.431 199 A N 4.561 126.877 122.820 -0.841 0.000 2.279 199 A HA 0.624 4.945 4.320 0.000 0.000 0.306 199 A C -0.218 176.654 177.584 -1.186 0.000 1.300 199 A CA -0.359 50.874 52.037 -1.340 0.000 0.925 199 A CB 0.526 18.253 19.000 -2.122 0.000 1.152 199 A HN 0.726 nan 8.150 nan 0.000 0.544 200 V N 4.440 123.894 119.914 -0.768 0.000 2.313 200 V HA -0.012 4.108 4.120 0.000 0.000 0.252 200 V C 0.664 176.526 176.094 -0.387 0.000 1.112 200 V CA -0.007 62.016 62.300 -0.461 0.000 0.984 200 V CB -0.977 30.699 31.823 -0.245 0.000 1.157 200 V HN 1.096 nan 8.190 nan 0.000 0.493 201 W N 2.131 123.351 121.300 -0.133 0.000 2.374 201 W HA -0.198 4.462 4.660 0.000 0.000 0.288 201 W C 2.632 179.081 176.519 -0.117 0.000 1.218 201 W CA 1.090 58.350 57.345 -0.142 0.000 1.245 201 W CB -0.313 29.074 29.460 -0.121 0.000 1.126 201 W HN 0.693 nan 8.180 nan 0.000 0.545 202 S N -0.340 115.424 115.700 0.107 0.000 2.442 202 S HA -0.071 4.399 4.470 0.000 0.000 0.236 202 S C 1.824 176.443 174.600 0.031 0.000 1.007 202 S CA 1.242 59.473 58.200 0.052 0.000 0.965 202 S CB -0.860 62.353 63.200 0.020 0.000 0.773 202 S HN 0.251 nan 8.310 nan 0.000 0.504 203 G N 0.465 109.284 108.800 0.030 0.000 3.088 203 G HA2 0.366 4.326 3.960 0.000 0.000 0.217 203 G HA3 0.366 4.326 3.960 0.000 0.000 0.217 203 G C 0.098 175.082 174.900 0.140 0.000 1.159 203 G CA -0.223 44.923 45.100 0.076 0.000 0.760 203 G HN 0.411 nan 8.290 nan 0.000 0.550 204 V N 3.165 123.135 119.914 0.092 0.000 2.439 204 V HA 0.274 4.394 4.120 0.000 0.000 0.271 204 V C -0.130 176.005 176.094 0.068 0.000 1.040 204 V CA -0.437 61.924 62.300 0.101 0.000 1.002 204 V CB 0.089 31.931 31.823 0.033 0.000 1.000 204 V HN 0.630 nan 8.190 nan 0.000 0.477 205 N N 3.517 122.296 118.700 0.131 0.000 2.708 205 N HA 0.550 5.290 4.740 0.000 0.000 0.257 205 N C -1.975 173.638 175.510 0.172 0.000 1.373 205 N CA -0.637 52.484 53.050 0.118 0.000 0.843 205 N CB 2.500 41.052 38.487 0.110 0.000 1.503 205 N HN 0.230 nan 8.380 nan 0.000 0.504 206 V N 0.472 120.470 119.914 0.140 0.000 2.531 206 V HA 0.625 4.745 4.120 0.000 0.000 0.301 206 V C 0.716 176.891 176.094 0.134 0.000 1.034 206 V CA 0.040 62.431 62.300 0.152 0.000 0.865 206 V CB 0.718 32.603 31.823 0.104 0.000 0.995 206 V HN 1.180 nan 8.190 nan 0.000 0.424 207 A N 4.009 126.926 122.820 0.162 0.000 2.798 207 A HA -0.020 4.300 4.320 0.000 0.000 0.282 207 A C 1.802 179.429 177.584 0.071 0.000 1.464 207 A CA 1.603 53.704 52.037 0.107 0.000 0.844 207 A CB -1.579 17.469 19.000 0.079 0.000 1.006 207 A HN 2.687 nan 8.150 nan 0.000 0.577 208 G N -3.345 105.498 108.800 0.071 0.000 2.199 208 G HA2 0.056 4.016 3.960 0.000 0.000 0.254 208 G HA3 0.056 4.016 3.960 0.000 0.000 0.254 208 G C 1.113 176.038 174.900 0.041 0.000 0.982 208 G CA 0.936 46.059 45.100 0.038 0.000 0.632 208 G HN 2.382 nan 8.290 nan 0.000 0.529 209 V N 1.378 121.324 119.914 0.053 0.000 2.408 209 V HA 0.733 4.853 4.120 0.000 0.000 0.267 209 V C 0.859 176.978 176.094 0.042 0.000 1.047 209 V CA 0.432 62.758 62.300 0.043 0.000 0.937 209 V CB 1.174 33.021 31.823 0.041 0.000 0.999 209 V HN 1.142 nan 8.190 nan 0.000 0.472 210 S N 5.970 121.687 115.700 0.028 0.000 2.555 210 S HA 0.133 4.603 4.470 0.000 0.000 0.293 210 S C 0.998 175.601 174.600 0.004 0.000 1.248 210 S CA -0.175 58.035 58.200 0.017 0.000 1.096 210 S CB -0.016 63.191 63.200 0.011 0.000 0.881 210 S HN 0.797 nan 8.310 nan 0.000 0.498 211 L N 4.374 125.585 121.223 -0.021 0.000 2.179 211 L HA -0.050 4.290 4.340 0.000 0.000 0.208 211 L C 2.715 179.538 176.870 -0.079 0.000 1.096 211 L CA 0.890 55.701 54.840 -0.049 0.000 0.779 211 L CB -0.517 41.461 42.059 -0.135 0.000 0.922 211 L HN 0.730 nan 8.230 nan 0.000 0.443 212 Q N 0.835 120.583 119.800 -0.087 0.000 2.050 212 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 212 Q C 2.013 177.993 176.000 -0.033 0.000 0.980 212 Q CA 1.794 57.554 55.803 -0.072 0.000 0.840 212 Q CB 0.059 28.782 28.738 -0.025 0.000 0.898 212 Q HN 0.468 nan 8.270 nan 0.000 0.424 213 E N -0.009 120.183 120.200 -0.013 0.000 2.097 213 E HA -0.225 4.125 4.350 0.000 0.000 0.196 213 E C 1.999 178.600 176.600 0.001 0.000 1.000 213 E CA 1.138 57.536 56.400 -0.003 0.000 0.804 213 E CB -0.092 29.610 29.700 0.003 0.000 0.740 213 E HN 0.267 nan 8.360 nan 0.000 0.454 214 L N 1.006 122.232 121.223 0.005 0.000 2.141 214 L HA -0.070 4.270 4.340 0.000 0.000 0.209 214 L C 0.604 177.486 176.870 0.020 0.000 1.094 214 L CA 1.289 56.140 54.840 0.018 0.000 0.763 214 L CB 0.068 42.146 42.059 0.031 0.000 0.908 214 L HN -0.036 nan 8.230 nan 0.000 0.437 215 N N -1.160 117.545 118.700 0.009 0.000 2.762 215 N HA 0.269 5.009 4.740 0.000 0.000 0.252 215 N C -2.276 173.220 175.510 -0.023 0.000 1.269 215 N CA -2.033 51.024 53.050 0.013 0.000 0.799 215 N CB 1.018 39.543 38.487 0.063 0.000 1.173 215 N HN -0.120 nan 8.380 nan 0.000 0.516 216 P HA -0.064 nan 4.420 nan 0.000 0.223 216 P C 0.188 177.460 177.300 -0.047 0.000 1.144 216 P CA 1.119 64.202 63.100 -0.029 0.000 0.783 216 P CB 0.332 32.024 31.700 -0.014 0.000 0.771 217 E N -1.223 118.952 120.200 -0.041 0.000 2.502 217 E HA 0.041 4.391 4.350 0.000 0.000 0.194 217 E C 0.766 177.299 176.600 -0.112 0.000 1.062 217 E CA -0.342 56.025 56.400 -0.056 0.000 0.867 217 E CB -0.389 29.294 29.700 -0.028 0.000 0.888 217 E HN 0.291 nan 8.360 nan 0.000 0.510 218 M N 0.343 119.849 119.600 -0.157 0.000 2.290 218 M HA -0.036 4.444 4.480 0.000 0.000 0.356 218 M C 0.888 176.793 176.300 -0.659 0.000 1.448 218 M CA 1.447 56.540 55.300 -0.344 0.000 0.993 218 M CB 0.129 32.467 32.600 -0.438 0.000 1.934 218 M HN 0.324 nan 8.290 nan 0.000 0.461 219 G N 2.412 110.703 108.800 -0.848 0.000 2.217 219 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 219 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 219 G C 0.120 174.861 174.900 -0.266 0.000 0.990 219 G CA 0.442 44.970 45.100 -0.954 0.000 0.627 219 G HN 1.048 nan 8.290 nan 0.000 0.522 220 T N -2.320 112.126 114.554 -0.180 0.000 2.897 220 T HA 0.590 4.940 4.350 0.000 0.000 0.278 220 T C 0.446 175.124 174.700 -0.036 0.000 0.981 220 T CA 0.251 62.312 62.100 -0.065 0.000 0.973 220 T CB 1.612 70.450 68.868 -0.051 0.000 1.092 220 T HN -0.116 nan 8.240 nan 0.000 0.543 221 D N 0.539 120.931 120.400 -0.012 0.000 2.319 221 D HA 0.095 4.735 4.640 0.000 0.000 0.230 221 D C 0.076 176.370 176.300 -0.012 0.000 1.094 221 D CA 0.296 54.292 54.000 -0.005 0.000 0.856 221 D CB -0.105 40.697 40.800 0.003 0.000 0.915 221 D HN 0.439 nan 8.370 nan 0.000 0.517 222 N N 1.331 120.021 118.700 -0.018 0.000 2.703 222 N HA 0.023 4.763 4.740 0.000 0.000 0.283 222 N C -1.825 173.675 175.510 -0.018 0.000 1.851 222 N CA -0.298 52.742 53.050 -0.016 0.000 0.826 222 N CB 0.382 38.861 38.487 -0.013 0.000 1.239 222 N HN -0.166 nan 8.380 nan 0.000 0.495 223 D N -0.750 119.639 120.400 -0.020 0.000 2.593 223 D HA 0.219 4.859 4.640 0.000 0.000 0.251 223 D C 1.022 177.312 176.300 -0.016 0.000 1.140 223 D CA -0.454 53.539 54.000 -0.012 0.000 0.855 223 D CB 1.460 42.253 40.800 -0.013 0.000 1.267 223 D HN 0.139 nan 8.370 nan 0.000 0.532 224 S N 2.798 118.493 115.700 -0.008 0.000 2.447 224 S HA -0.131 4.340 4.470 0.000 0.000 0.233 224 S C 1.168 175.740 174.600 -0.048 0.000 1.006 224 S CA 0.749 58.936 58.200 -0.022 0.000 0.957 224 S CB -0.177 63.017 63.200 -0.010 0.000 0.773 224 S HN 0.623 nan 8.310 nan 0.000 0.507 225 E N 1.160 121.338 120.200 -0.037 0.000 2.442 225 E HA 0.145 4.495 4.350 0.000 0.000 0.195 225 E C -0.361 176.049 176.600 -0.315 0.000 1.030 225 E CA -0.207 56.102 56.400 -0.152 0.000 0.869 225 E CB -0.068 29.619 29.700 -0.021 0.000 0.857 225 E HN 0.425 nan 8.360 nan 0.000 0.505 226 N N -0.220 118.383 118.700 -0.161 0.000 2.714 226 N HA -0.204 4.536 4.740 0.000 0.000 0.253 226 N C -0.456 174.956 175.510 -0.163 0.000 1.024 226 N CA 0.682 53.648 53.050 -0.139 0.000 0.726 226 N CB -1.373 37.034 38.487 -0.134 0.000 0.908 226 N HN 0.394 nan 8.380 nan 0.000 0.542 227 W N 0.535 121.773 121.300 -0.103 0.000 2.402 227 W HA -0.055 4.605 4.660 0.000 0.000 0.286 227 W C 2.292 178.851 176.519 0.067 0.000 1.221 227 W CA 0.942 58.240 57.345 -0.080 0.000 1.257 227 W CB -0.040 29.198 29.460 -0.370 0.000 1.120 227 W HN 0.161 nan 8.180 nan 0.000 0.551 228 K N 1.132 121.631 120.400 0.165 0.000 2.147 228 K HA -0.220 4.100 4.320 0.000 0.000 0.205 228 K C 1.779 178.546 176.600 0.279 0.000 1.049 228 K CA 1.740 58.201 56.287 0.290 0.000 0.936 228 K CB -0.353 32.237 32.500 0.149 0.000 0.722 228 K HN 0.176 nan 8.250 nan 0.000 0.446 229 E N -0.403 119.887 120.200 0.150 0.000 2.110 229 E HA -0.144 4.206 4.350 0.000 0.000 0.193 229 E C 1.657 178.351 176.600 0.157 0.000 0.988 229 E CA 1.139 57.598 56.400 0.099 0.000 0.804 229 E CB 0.124 29.832 29.700 0.013 0.000 0.745 229 E HN 0.115 nan 8.360 nan 0.000 0.458 230 V N 0.922 120.968 119.914 0.219 0.000 2.255 230 V HA -0.278 3.842 4.120 0.000 0.000 0.247 230 V C 2.450 178.829 176.094 0.475 0.000 1.051 230 V CA 2.283 64.757 62.300 0.290 0.000 1.018 230 V CB -0.828 31.193 31.823 0.330 0.000 0.641 230 V HN 0.454 nan 8.190 nan 0.000 0.445 231 H N 1.033 120.406 119.070 0.504 0.000 2.319 231 H HA -0.194 4.362 4.556 0.000 0.000 0.299 231 H C 2.188 177.655 175.328 0.232 0.000 1.092 231 H CA 2.369 58.644 56.048 0.379 0.000 1.302 231 H CB -0.238 29.761 29.762 0.395 0.000 1.373 231 H HN 0.369 nan 8.280 nan 0.000 0.497 232 K N 0.065 120.575 120.400 0.183 0.000 2.063 232 K HA -0.147 4.173 4.320 0.000 0.000 0.208 232 K C 2.542 179.185 176.600 0.072 0.000 1.048 232 K CA 1.814 58.117 56.287 0.028 0.000 0.928 232 K CB -0.481 32.041 32.500 0.036 0.000 0.713 232 K HN 0.381 nan 8.250 nan 0.000 0.442 233 M N -0.423 119.256 119.600 0.132 0.000 2.132 233 M HA -0.142 4.338 4.480 0.000 0.000 0.263 233 M C 1.761 178.159 176.300 0.163 0.000 1.065 233 M CA 1.283 56.656 55.300 0.122 0.000 1.122 233 M CB 0.067 32.733 32.600 0.108 0.000 1.365 233 M HN 0.048 nan 8.290 nan 0.000 0.411 234 V N -0.582 119.476 119.914 0.239 0.000 2.332 234 V HA -0.267 3.853 4.120 0.000 0.000 0.248 234 V C 2.202 178.409 176.094 0.189 0.000 1.055 234 V CA 1.671 64.125 62.300 0.258 0.000 1.038 234 V CB -0.683 31.365 31.823 0.375 0.000 0.651 234 V HN 0.338 nan 8.190 nan 0.000 0.450 235 V N -0.082 119.913 119.914 0.135 0.000 2.358 235 V HA -0.162 3.958 4.120 0.000 0.000 0.246 235 V C 2.372 178.558 176.094 0.153 0.000 1.047 235 V CA 1.749 64.100 62.300 0.083 0.000 1.035 235 V CB -0.523 31.271 31.823 -0.048 0.000 0.658 235 V HN 0.613 nan 8.190 nan 0.000 0.452 236 E N -0.426 119.843 120.200 0.116 0.000 2.482 236 E HA -0.037 4.313 4.350 0.000 0.000 0.196 236 E C 2.251 179.017 176.600 0.275 0.000 1.047 236 E CA 0.508 56.998 56.400 0.151 0.000 0.869 236 E CB -0.077 29.641 29.700 0.030 0.000 0.836 236 E HN 0.498 nan 8.360 nan 0.000 0.520 237 S N 1.709 117.531 115.700 0.203 0.000 2.392 237 S HA -0.274 4.196 4.470 0.000 0.000 0.225 237 S C 2.181 176.853 174.600 0.121 0.000 1.041 237 S CA 1.681 59.972 58.200 0.152 0.000 1.100 237 S CB -0.365 62.919 63.200 0.140 0.000 1.029 237 S HN 0.491 nan 8.310 nan 0.000 0.424 238 A N 0.547 123.408 122.820 0.068 0.000 1.915 238 A HA -0.221 4.099 4.320 0.000 0.000 0.220 238 A C 1.913 179.436 177.584 -0.102 0.000 1.198 238 A CA 2.317 54.306 52.037 -0.080 0.000 0.647 238 A CB -1.325 17.521 19.000 -0.256 0.000 0.825 238 A HN 0.625 nan 8.150 nan 0.000 0.456 239 Y N 0.252 120.556 120.300 0.006 0.000 2.070 239 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 239 Y C 2.736 178.635 175.900 -0.002 0.000 1.148 239 Y CA 1.621 59.722 58.100 0.001 0.000 1.125 239 Y CB -0.410 38.049 38.460 -0.002 0.000 0.975 239 Y HN 0.307 nan 8.280 nan 0.000 0.492 240 E N -0.059 120.248 120.200 0.178 0.000 2.058 240 E HA -0.164 4.186 4.350 0.000 0.000 0.194 240 E C 2.430 179.053 176.600 0.039 0.000 0.997 240 E CA 1.574 58.029 56.400 0.091 0.000 0.801 240 E CB -0.846 28.900 29.700 0.076 0.000 0.746 240 E HN 0.340 nan 8.360 nan 0.000 0.450 241 V N 1.731 121.658 119.914 0.022 0.000 2.407 241 V HA -0.213 3.907 4.120 0.000 0.000 0.248 241 V C 2.458 178.507 176.094 -0.075 0.000 1.055 241 V CA 1.269 63.550 62.300 -0.031 0.000 1.049 241 V CB -0.457 31.346 31.823 -0.034 0.000 0.662 241 V HN 0.178 nan 8.190 nan 0.000 0.455 242 I N -0.043 120.493 120.570 -0.057 0.000 2.226 242 I HA -0.257 3.913 4.170 0.000 0.000 0.245 242 I C 2.601 178.692 176.117 -0.042 0.000 1.100 242 I CA 1.715 62.974 61.300 -0.068 0.000 1.374 242 I CB -0.365 37.599 38.000 -0.059 0.000 1.057 242 I HN 0.278 nan 8.210 nan 0.000 0.413 243 K N 1.190 121.588 120.400 -0.004 0.000 2.147 243 K HA -0.168 4.152 4.320 0.000 0.000 0.205 243 K C 2.042 178.633 176.600 -0.014 0.000 1.049 243 K CA 1.298 57.590 56.287 0.008 0.000 0.936 243 K CB 0.074 32.594 32.500 0.034 0.000 0.722 243 K HN 0.314 nan 8.250 nan 0.000 0.446 244 L N 0.298 121.501 121.223 -0.033 0.000 2.168 244 L HA -0.068 4.272 4.340 0.000 0.000 0.203 244 L C 2.013 178.839 176.870 -0.073 0.000 1.078 244 L CA 1.217 56.033 54.840 -0.041 0.000 0.780 244 L CB -0.010 42.028 42.059 -0.034 0.000 0.939 244 L HN 0.177 nan 8.230 nan 0.000 0.451 245 K N -1.716 118.596 120.400 -0.147 0.000 2.477 245 K HA 0.386 4.706 4.320 0.000 0.000 0.208 245 K C 1.062 177.446 176.600 -0.361 0.000 1.117 245 K CA 0.567 56.709 56.287 -0.242 0.000 1.039 245 K CB 1.336 33.642 32.500 -0.324 0.000 0.937 245 K HN 0.084 nan 8.250 nan 0.000 0.570 246 G N 0.809 109.469 108.800 -0.234 0.000 2.232 246 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 246 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 246 G C -0.167 174.760 174.900 0.045 0.000 0.996 246 G CA 0.339 45.407 45.100 -0.054 0.000 0.626 246 G HN 0.512 nan 8.290 nan 0.000 0.509 247 Y N -1.697 118.571 120.300 -0.053 0.000 2.779 247 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 247 Y C -0.333 175.513 175.900 -0.091 0.000 1.252 247 Y CA -0.601 57.453 58.100 -0.077 0.000 1.072 247 Y CB 0.432 38.834 38.460 -0.096 0.000 1.343 247 Y HN 0.830 nan 8.280 nan 0.000 0.450 248 T N -0.622 113.971 114.554 0.065 0.000 2.893 248 T HA 0.597 4.947 4.350 0.000 0.000 0.291 248 T C -0.588 174.128 174.700 0.027 0.000 1.028 248 T CA 0.045 62.137 62.100 -0.014 0.000 0.995 248 T CB 1.989 70.849 68.868 -0.013 0.000 1.051 248 T HN 1.217 nan 8.240 nan 0.000 0.470 249 N N 0.441 119.068 118.700 -0.122 0.000 2.128 249 N HA -0.000 4.740 4.740 0.000 0.000 0.276 249 N C 1.003 176.393 175.510 -0.200 0.000 1.008 249 N CA -0.187 52.716 53.050 -0.245 0.000 0.762 249 N CB -0.468 37.751 38.487 -0.448 0.000 1.811 249 N HN 0.696 nan 8.380 nan 0.000 0.722 250 W N 2.223 123.560 121.300 0.062 0.000 2.355 250 W HA 0.218 4.879 4.660 0.000 0.000 0.309 250 W C 2.711 179.238 176.519 0.013 0.000 1.206 250 W CA 1.494 58.856 57.345 0.028 0.000 1.284 250 W CB -0.199 29.267 29.460 0.011 0.000 1.145 250 W HN 0.254 nan 8.180 nan 0.000 0.502 251 A N 0.234 123.179 122.820 0.209 0.000 1.898 251 A HA -0.182 4.138 4.320 0.000 0.000 0.216 251 A C 1.891 179.528 177.584 0.088 0.000 1.181 251 A CA 1.703 53.813 52.037 0.121 0.000 0.620 251 A CB -0.862 18.185 19.000 0.079 0.000 0.819 251 A HN 0.271 nan 8.150 nan 0.000 0.442 252 I N 0.186 120.793 120.570 0.063 0.000 2.315 252 I HA -0.056 4.114 4.170 0.000 0.000 0.248 252 I C 2.261 178.400 176.117 0.037 0.000 1.117 252 I CA 1.496 62.816 61.300 0.033 0.000 1.404 252 I CB -0.771 37.231 38.000 0.003 0.000 1.071 252 I HN 0.202 nan 8.210 nan 0.000 0.419 253 G N 0.646 109.479 108.800 0.056 0.000 2.446 253 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 253 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 253 G C 1.709 176.660 174.900 0.085 0.000 1.168 253 G CA 1.138 46.281 45.100 0.072 0.000 0.771 253 G HN 0.454 nan 8.290 nan 0.000 0.551 254 L N 1.412 122.700 121.223 0.109 0.000 2.046 254 L HA -0.134 4.206 4.340 0.000 0.000 0.208 254 L C 3.368 180.278 176.870 0.066 0.000 1.077 254 L CA 1.634 56.528 54.840 0.089 0.000 0.747 254 L CB -0.438 41.677 42.059 0.093 0.000 0.896 254 L HN 0.459 nan 8.230 nan 0.000 0.432 255 S N -0.924 114.812 115.700 0.060 0.000 2.383 255 S HA -0.133 4.338 4.470 0.000 0.000 0.227 255 S C 1.922 176.534 174.600 0.021 0.000 1.026 255 S CA 1.145 59.374 58.200 0.049 0.000 0.981 255 S CB -0.759 62.470 63.200 0.047 0.000 0.818 255 S HN 0.162 nan 8.310 nan 0.000 0.472 256 V N 2.715 122.637 119.914 0.014 0.000 2.295 256 V HA -0.109 4.011 4.120 0.000 0.000 0.246 256 V C 3.197 179.290 176.094 -0.002 0.000 1.049 256 V CA 1.682 63.979 62.300 -0.005 0.000 1.024 256 V CB -1.557 30.266 31.823 -0.001 0.000 0.648 256 V HN 0.677 nan 8.190 nan 0.000 0.447 257 A N 0.030 122.863 122.820 0.021 0.000 1.940 257 A HA -0.327 3.993 4.320 0.000 0.000 0.219 257 A C 2.030 179.629 177.584 0.025 0.000 1.176 257 A CA 2.304 54.357 52.037 0.026 0.000 0.631 257 A CB -0.736 18.290 19.000 0.043 0.000 0.814 257 A HN 0.617 nan 8.150 nan 0.000 0.446 258 D N -0.291 120.129 120.400 0.034 0.000 2.144 258 D HA -0.102 4.538 4.640 0.000 0.000 0.199 258 D C 1.802 178.095 176.300 -0.012 0.000 0.984 258 D CA 1.125 55.160 54.000 0.058 0.000 0.834 258 D CB -0.175 40.689 40.800 0.106 0.000 0.955 258 D HN 0.458 nan 8.370 nan 0.000 0.465 259 L N -0.061 121.087 121.223 -0.125 0.000 2.093 259 L HA -0.074 4.266 4.340 0.000 0.000 0.208 259 L C 2.457 179.257 176.870 -0.115 0.000 1.085 259 L CA 0.606 55.280 54.840 -0.276 0.000 0.755 259 L CB -0.333 41.591 42.059 -0.225 0.000 0.904 259 L HN 0.152 nan 8.230 nan 0.000 0.435 260 I N -0.203 120.340 120.570 -0.045 0.000 2.353 260 I HA -0.253 3.917 4.170 0.000 0.000 0.248 260 I C 2.622 178.747 176.117 0.012 0.000 1.119 260 I CA 1.110 62.404 61.300 -0.010 0.000 1.417 260 I CB -0.176 37.825 38.000 0.001 0.000 1.078 260 I HN 0.322 nan 8.210 nan 0.000 0.421 261 E N 0.907 121.123 120.200 0.025 0.000 2.058 261 E HA -0.225 4.125 4.350 0.000 0.000 0.194 261 E C 2.266 178.904 176.600 0.064 0.000 0.997 261 E CA 1.754 58.183 56.400 0.047 0.000 0.801 261 E CB 0.082 29.819 29.700 0.062 0.000 0.746 261 E HN 0.308 nan 8.360 nan 0.000 0.450 262 S N 0.107 115.859 115.700 0.085 0.000 2.374 262 S HA -0.197 4.273 4.470 0.000 0.000 0.227 262 S C 1.912 176.564 174.600 0.086 0.000 1.037 262 S CA 1.631 59.909 58.200 0.130 0.000 1.024 262 S CB -0.178 63.169 63.200 0.246 0.000 0.861 262 S HN 0.324 nan 8.310 nan 0.000 0.456 263 M N 0.417 120.048 119.600 0.053 0.000 2.123 263 M HA 0.033 4.513 4.480 0.000 0.000 0.263 263 M C 1.902 178.228 176.300 0.044 0.000 1.069 263 M CA 1.287 56.615 55.300 0.047 0.000 1.133 263 M CB -0.493 32.126 32.600 0.032 0.000 1.356 263 M HN 0.228 nan 8.290 nan 0.000 0.415 264 L N -0.261 120.984 121.223 0.037 0.000 2.376 264 L HA -0.117 4.223 4.340 0.000 0.000 0.219 264 L C 1.772 178.664 176.870 0.037 0.000 1.133 264 L CA 0.910 55.770 54.840 0.034 0.000 0.816 264 L CB -0.360 41.717 42.059 0.029 0.000 0.933 264 L HN 0.286 nan 8.230 nan 0.000 0.449 265 K N -0.231 120.195 120.400 0.043 0.000 2.374 265 K HA 0.057 4.377 4.320 0.000 0.000 0.196 265 K C 0.323 176.949 176.600 0.044 0.000 1.023 265 K CA -0.084 56.228 56.287 0.042 0.000 1.103 265 K CB 0.147 32.675 32.500 0.046 0.000 0.848 265 K HN 0.210 nan 8.250 nan 0.000 0.528 266 N N 1.286 120.015 118.700 0.048 0.000 2.735 266 N HA -0.193 4.547 4.740 0.000 0.000 0.248 266 N C 0.411 175.951 175.510 0.051 0.000 1.083 266 N CA -0.147 52.931 53.050 0.047 0.000 0.703 266 N CB -0.772 37.737 38.487 0.036 0.000 1.005 266 N HN 0.221 nan 8.380 nan 0.000 0.550 267 L N -0.400 120.862 121.223 0.065 0.000 2.240 267 L HA 0.016 4.357 4.340 0.000 0.000 0.211 267 L C 1.218 178.128 176.870 0.066 0.000 1.106 267 L CA 0.795 55.675 54.840 0.066 0.000 0.793 267 L CB -0.224 41.885 42.059 0.083 0.000 0.927 267 L HN 0.228 nan 8.230 nan 0.000 0.446 268 S N 0.510 116.256 115.700 0.077 0.000 3.631 268 S HA -0.173 4.297 4.470 0.000 0.000 0.366 268 S C 0.449 175.094 174.600 0.074 0.000 0.993 268 S CA 0.521 58.764 58.200 0.073 0.000 1.167 268 S CB -1.113 62.113 63.200 0.045 0.000 0.909 268 S HN 0.425 nan 8.310 nan 0.000 0.478 269 R N -0.151 120.413 120.500 0.106 0.000 2.560 269 R HA 0.602 4.942 4.340 0.000 0.000 0.270 269 R C 0.413 176.736 176.300 0.039 0.000 1.074 269 R CA -0.371 55.759 56.100 0.051 0.000 1.140 269 R CB 0.604 30.922 30.300 0.030 0.000 1.073 269 R HN 0.343 nan 8.270 nan 0.000 0.527 270 I N 1.673 122.216 120.570 -0.045 0.000 2.359 270 I HA 0.255 4.426 4.170 0.000 0.000 0.294 270 I C -0.537 175.580 176.117 0.000 0.000 0.987 270 I CA -0.423 60.907 61.300 0.051 0.000 1.225 270 I CB 1.260 39.308 38.000 0.080 0.000 1.366 270 I HN 0.480 nan 8.210 nan 0.000 0.466 271 H N 5.490 124.726 119.070 0.277 0.000 2.768 271 H HA 0.373 4.929 4.556 0.000 0.000 0.371 271 H C -2.500 173.033 175.328 0.342 0.000 1.151 271 H CA -1.964 54.258 56.048 0.291 0.000 1.165 271 H CB 1.808 31.667 29.762 0.162 0.000 1.722 271 H HN 0.296 nan 8.280 nan 0.000 0.543 272 P HA 0.060 nan 4.420 nan 0.000 0.256 272 P C -0.640 176.808 177.300 0.246 0.000 1.689 272 P CA -0.276 63.066 63.100 0.403 0.000 1.124 272 P CB 0.026 31.967 31.700 0.401 0.000 1.766 273 V N -0.054 119.984 119.914 0.207 0.000 3.166 273 V HA 0.677 4.797 4.120 0.000 0.000 0.317 273 V C 0.154 176.332 176.094 0.139 0.000 1.136 273 V CA -1.256 61.130 62.300 0.145 0.000 1.035 273 V CB 1.725 33.617 31.823 0.116 0.000 1.110 273 V HN 0.228 nan 8.190 nan 0.000 0.450 274 S N 0.470 116.255 115.700 0.143 0.000 2.452 274 S HA 0.618 5.088 4.470 0.000 0.000 0.284 274 S C -0.211 174.555 174.600 0.278 0.000 1.171 274 S CA 0.028 58.343 58.200 0.192 0.000 1.064 274 S CB 0.420 63.745 63.200 0.208 0.000 0.967 274 S HN 1.214 nan 8.310 nan 0.000 0.484 275 T N 4.076 118.726 114.554 0.159 0.000 2.888 275 T HA 0.448 4.798 4.350 0.000 0.000 0.288 275 T C -0.625 173.719 174.700 -0.593 0.000 1.063 275 T CA -0.756 61.333 62.100 -0.018 0.000 1.010 275 T CB 1.046 69.882 68.868 -0.053 0.000 1.214 275 T HN 0.590 nan 8.240 nan 0.000 0.533 276 M N 3.935 122.851 119.600 -1.140 0.000 2.220 276 M HA 0.230 4.710 4.480 0.000 0.000 0.343 276 M C 0.801 176.740 176.300 -0.601 0.000 1.470 276 M CA -0.115 54.361 55.300 -1.372 0.000 1.161 276 M CB 0.265 31.939 32.600 -1.543 0.000 1.737 276 M HN 0.579 nan 8.290 nan 0.000 0.464 277 V N 2.728 122.402 119.914 -0.399 0.000 3.542 277 V HA 0.239 4.359 4.120 0.000 0.000 0.296 277 V C 0.718 176.715 176.094 -0.162 0.000 1.364 277 V CA -0.415 61.762 62.300 -0.205 0.000 1.118 277 V CB -0.873 30.900 31.823 -0.084 0.000 0.972 277 V HN 0.810 nan 8.190 nan 0.000 0.430 278 K N 1.750 122.039 120.400 -0.186 0.000 2.550 278 K HA 0.313 4.633 4.320 0.000 0.000 0.280 278 K C 1.312 177.835 176.600 -0.128 0.000 0.987 278 K CA 1.436 57.641 56.287 -0.137 0.000 1.048 278 K CB -0.149 32.281 32.500 -0.117 0.000 0.879 278 K HN 0.909 nan 8.250 nan 0.000 0.491 279 G N 3.072 111.804 108.800 -0.113 0.000 2.159 279 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 279 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 279 G C -0.128 174.679 174.900 -0.154 0.000 0.977 279 G CA 0.420 45.451 45.100 -0.115 0.000 0.652 279 G HN 0.539 nan 8.290 nan 0.000 0.531 280 M N -1.491 118.007 119.600 -0.170 0.000 2.528 280 M HA 0.572 5.052 4.480 0.000 0.000 0.321 280 M C 0.710 176.890 176.300 -0.201 0.000 1.153 280 M CA -0.991 54.123 55.300 -0.311 0.000 0.951 280 M CB 1.380 33.778 32.600 -0.336 0.000 1.705 280 M HN 0.260 nan 8.290 nan 0.000 0.451 281 Y N 0.830 121.095 120.300 -0.057 0.000 3.617 281 Y HA -0.286 4.264 4.550 0.000 0.000 0.215 281 Y C 1.221 177.095 175.900 -0.043 0.000 1.178 281 Y CA 0.843 58.914 58.100 -0.048 0.000 1.517 281 Y CB -2.218 36.214 38.460 -0.046 0.000 1.457 281 Y HN 1.134 nan 8.280 nan 0.000 0.615 282 G N -0.605 108.205 108.800 0.017 0.000 2.179 282 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 282 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 282 G C 0.135 175.029 174.900 -0.010 0.000 0.977 282 G CA 0.010 45.113 45.100 0.004 0.000 0.641 282 G HN 0.490 nan 8.290 nan 0.000 0.533 283 I N 0.743 121.307 120.570 -0.010 0.000 2.496 283 I HA 0.263 4.433 4.170 0.000 0.000 0.285 283 I C 1.248 177.317 176.117 -0.080 0.000 1.080 283 I CA 0.249 61.529 61.300 -0.035 0.000 1.404 283 I CB 0.969 38.958 38.000 -0.018 0.000 1.403 283 I HN 0.166 nan 8.210 nan 0.000 0.539 284 E N 3.965 124.099 120.200 -0.111 0.000 2.562 284 E HA 0.166 4.516 4.350 0.000 0.000 0.214 284 E C -0.447 176.009 176.600 -0.240 0.000 0.979 284 E CA -0.139 56.175 56.400 -0.144 0.000 1.002 284 E CB 0.506 30.133 29.700 -0.121 0.000 1.048 284 E HN 0.655 nan 8.360 nan 0.000 0.488 285 N N 0.780 119.300 118.700 -0.301 0.000 2.432 285 N HA 0.165 4.905 4.740 0.000 0.000 0.292 285 N C -0.816 174.512 175.510 -0.302 0.000 1.193 285 N CA -0.605 52.125 53.050 -0.534 0.000 0.878 285 N CB 1.310 39.264 38.487 -0.889 0.000 1.252 285 N HN -0.072 nan 8.380 nan 0.000 0.520 286 E N 0.954 120.993 120.200 -0.268 0.000 2.029 286 E HA 0.244 4.594 4.350 0.000 0.000 0.276 286 E C -1.074 175.666 176.600 0.233 0.000 1.163 286 E CA -0.051 56.427 56.400 0.130 0.000 0.909 286 E CB 0.494 30.506 29.700 0.521 0.000 1.046 286 E HN 0.104 nan 8.360 nan 0.000 0.406 287 V N 3.666 123.648 119.914 0.113 0.000 3.147 287 V HA 0.395 4.515 4.120 0.000 0.000 0.306 287 V C -1.290 174.847 176.094 0.072 0.000 1.209 287 V CA -0.820 61.584 62.300 0.173 0.000 1.023 287 V CB 1.935 33.820 31.823 0.103 0.000 1.059 287 V HN 0.444 nan 8.190 nan 0.000 0.435 288 F N 3.873 123.874 119.950 0.086 0.000 2.449 288 F HA 0.776 5.303 4.527 0.000 0.000 0.342 288 F C -0.102 175.728 175.800 0.051 0.000 1.127 288 F CA -0.376 57.653 58.000 0.049 0.000 0.975 288 F CB 1.477 40.519 39.000 0.070 0.000 1.146 288 F HN 0.105 nan 8.300 nan 0.000 0.444 289 L N 1.522 122.827 121.223 0.137 0.000 2.376 289 L HA 0.514 4.854 4.340 0.000 0.000 0.258 289 L C -0.433 176.500 176.870 0.105 0.000 1.013 289 L CA -0.974 53.937 54.840 0.118 0.000 0.822 289 L CB 2.467 44.571 42.059 0.075 0.000 1.388 289 L HN 0.337 nan 8.230 nan 0.000 0.413 290 S N 1.747 117.511 115.700 0.106 0.000 2.513 290 S HA 0.728 5.198 4.470 0.000 0.000 0.276 290 S C -0.409 174.242 174.600 0.084 0.000 1.254 290 S CA -0.357 57.909 58.200 0.109 0.000 1.053 290 S CB 0.541 63.817 63.200 0.128 0.000 0.958 290 S HN 0.276 nan 8.310 nan 0.000 0.491 291 L N 2.929 124.204 121.223 0.087 0.000 2.397 291 L HA 0.518 4.858 4.340 0.000 0.000 0.251 291 L C -2.718 174.188 176.870 0.060 0.000 1.064 291 L CA -2.878 51.994 54.840 0.053 0.000 0.859 291 L CB 2.073 44.161 42.059 0.049 0.000 1.468 291 L HN 0.316 nan 8.230 nan 0.000 0.411 292 P HA 0.162 nan 4.420 nan 0.000 0.275 292 P C -1.241 176.042 177.300 -0.028 0.000 1.276 292 P CA -0.237 62.794 63.100 -0.116 0.000 0.782 292 P CB 0.289 31.631 31.700 -0.597 0.000 0.851 293 C N 4.649 124.002 119.300 0.089 0.000 2.561 293 C HA 0.497 4.957 4.460 0.000 0.000 0.319 293 C C 0.530 175.594 174.990 0.124 0.000 1.198 293 C CA -0.734 58.334 59.018 0.083 0.000 1.665 293 C CB 1.176 28.977 27.740 0.101 0.000 2.258 293 C HN 0.478 nan 8.230 nan 0.000 0.493 294 I N 3.154 123.775 120.570 0.086 0.000 2.337 294 I HA 0.280 4.450 4.170 0.000 0.000 0.291 294 I C -0.355 175.836 176.117 0.123 0.000 1.046 294 I CA 0.275 61.633 61.300 0.097 0.000 1.324 294 I CB 0.314 38.343 38.000 0.048 0.000 1.409 294 I HN 0.377 nan 8.210 nan 0.000 0.494 295 L N 7.369 128.699 121.223 0.178 0.000 2.317 295 L HA 0.508 4.849 4.340 0.000 0.000 0.281 295 L C -0.426 176.514 176.870 0.116 0.000 1.024 295 L CA -0.582 54.346 54.840 0.146 0.000 0.810 295 L CB 1.448 43.595 42.059 0.147 0.000 1.240 295 L HN 0.720 nan 8.230 nan 0.000 0.427 296 N N 1.201 119.952 118.700 0.086 0.000 3.439 296 N HA 0.351 5.091 4.740 0.000 0.000 0.313 296 N C 0.207 175.755 175.510 0.063 0.000 1.598 296 N CA -0.234 52.858 53.050 0.070 0.000 0.830 296 N CB 0.712 39.233 38.487 0.056 0.000 1.849 296 N HN 0.356 nan 8.380 nan 0.000 0.598 297 A N -0.470 122.382 122.820 0.054 0.000 2.076 297 A HA -0.102 4.218 4.320 0.000 0.000 0.220 297 A C 1.729 179.352 177.584 0.064 0.000 1.160 297 A CA 1.195 53.263 52.037 0.052 0.000 0.653 297 A CB -0.710 18.315 19.000 0.042 0.000 0.801 297 A HN 0.574 nan 8.150 nan 0.000 0.455 298 R N -1.697 118.847 120.500 0.072 0.000 2.246 298 R HA 0.309 4.649 4.340 0.000 0.000 0.199 298 R C 1.291 177.699 176.300 0.180 0.000 0.984 298 R CA 0.546 56.713 56.100 0.112 0.000 1.015 298 R CB 0.043 30.380 30.300 0.060 0.000 0.930 298 R HN 0.606 nan 8.270 nan 0.000 0.475 299 G N 0.849 109.727 108.800 0.130 0.000 2.254 299 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 299 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 299 G C -1.768 173.203 174.900 0.119 0.000 1.233 299 G CA -0.567 44.612 45.100 0.132 0.000 1.290 299 G HN 0.068 nan 8.290 nan 0.000 0.517 300 L N 2.830 124.138 121.223 0.142 0.000 2.321 300 L HA 0.677 5.017 4.340 0.000 0.000 0.272 300 L C 1.687 178.626 176.870 0.114 0.000 1.050 300 L CA 0.868 55.777 54.840 0.116 0.000 0.893 300 L CB -0.013 42.111 42.059 0.108 0.000 1.272 300 L HN 0.988 nan 8.230 nan 0.000 0.435 301 T N -0.644 113.949 114.554 0.064 0.000 3.051 301 T HA 0.231 4.581 4.350 0.000 0.000 0.255 301 T C 0.670 175.366 174.700 -0.006 0.000 1.085 301 T CA 0.591 62.695 62.100 0.007 0.000 1.109 301 T CB -0.137 68.718 68.868 -0.021 0.000 0.921 301 T HN 0.647 nan 8.240 nan 0.000 0.488 302 S N -0.481 115.224 115.700 0.008 0.000 2.615 302 S HA 0.713 5.183 4.470 0.000 0.000 0.269 302 S C -1.446 173.149 174.600 -0.008 0.000 1.161 302 S CA -0.938 57.255 58.200 -0.011 0.000 0.817 302 S CB 1.938 65.125 63.200 -0.023 0.000 1.131 302 S HN 0.147 nan 8.310 nan 0.000 0.467 303 V N 1.397 121.293 119.914 -0.030 0.000 2.823 303 V HA 0.536 4.656 4.120 0.000 0.000 0.312 303 V C -0.689 175.370 176.094 -0.058 0.000 1.072 303 V CA -0.963 61.315 62.300 -0.037 0.000 0.937 303 V CB 1.819 33.617 31.823 -0.042 0.000 1.013 303 V HN 0.862 nan 8.190 nan 0.000 0.430 304 I N 2.569 123.092 120.570 -0.078 0.000 2.395 304 I HA 0.242 4.412 4.170 0.000 0.000 0.289 304 I C 0.443 176.511 176.117 -0.082 0.000 1.023 304 I CA 0.075 61.312 61.300 -0.104 0.000 1.350 304 I CB 0.589 38.481 38.000 -0.179 0.000 1.409 304 I HN 0.725 nan 8.210 nan 0.000 0.507 305 N N 6.030 124.685 118.700 -0.075 0.000 2.470 305 N HA 0.220 4.960 4.740 0.000 0.000 0.268 305 N C -0.453 175.037 175.510 -0.033 0.000 1.136 305 N CA -0.249 52.768 53.050 -0.055 0.000 0.961 305 N CB 0.942 39.385 38.487 -0.073 0.000 1.067 305 N HN 0.523 nan 8.380 nan 0.000 0.468 306 Q N 1.034 120.862 119.800 0.047 0.000 2.399 306 Q HA 0.261 4.601 4.340 0.000 0.000 0.276 306 Q C -0.816 175.225 176.000 0.069 0.000 1.098 306 Q CA -0.931 54.882 55.803 0.016 0.000 0.827 306 Q CB 2.259 30.979 28.738 -0.029 0.000 1.386 306 Q HN 0.388 nan 8.270 nan 0.000 0.443 307 K N 2.612 123.018 120.400 0.011 0.000 2.257 307 K HA 0.330 4.650 4.320 0.000 0.000 0.270 307 K C -1.186 175.410 176.600 -0.005 0.000 1.098 307 K CA -0.132 56.167 56.287 0.020 0.000 0.943 307 K CB 0.037 32.536 32.500 -0.003 0.000 1.316 307 K HN 0.477 nan 8.250 nan 0.000 0.447 308 L N 3.970 125.193 121.223 -0.000 0.000 2.325 308 L HA 0.370 4.710 4.340 0.000 0.000 0.279 308 L C 0.413 177.258 176.870 -0.042 0.000 1.054 308 L CA -1.190 53.602 54.840 -0.081 0.000 0.804 308 L CB 1.181 43.096 42.059 -0.240 0.000 1.200 308 L HN 0.526 nan 8.230 nan 0.000 0.436 309 K N 1.150 121.525 120.400 -0.040 0.000 2.187 309 K HA 0.034 4.354 4.320 0.000 0.000 0.247 309 K C 0.468 177.059 176.600 -0.015 0.000 1.019 309 K CA -0.325 55.956 56.287 -0.012 0.000 0.893 309 K CB 0.574 33.080 32.500 0.010 0.000 1.025 309 K HN 0.435 nan 8.250 nan 0.000 0.500 310 D N 1.369 121.770 120.400 0.002 0.000 2.104 310 D HA -0.187 4.453 4.640 0.000 0.000 0.194 310 D C 1.253 177.554 176.300 0.002 0.000 0.994 310 D CA 1.694 55.697 54.000 0.005 0.000 0.830 310 D CB -0.121 40.687 40.800 0.012 0.000 0.959 310 D HN 0.627 nan 8.370 nan 0.000 0.452 311 D N 0.507 120.913 120.400 0.010 0.000 2.219 311 D HA -0.143 4.497 4.640 0.000 0.000 0.205 311 D C 1.565 177.864 176.300 -0.002 0.000 0.970 311 D CA 0.896 54.905 54.000 0.016 0.000 0.851 311 D CB -0.601 40.223 40.800 0.040 0.000 0.943 311 D HN 0.299 nan 8.370 nan 0.000 0.488 312 E N 0.262 120.445 120.200 -0.029 0.000 2.046 312 E HA -0.053 4.297 4.350 0.000 0.000 0.190 312 E C 2.377 178.907 176.600 -0.116 0.000 0.982 312 E CA 0.597 56.948 56.400 -0.082 0.000 0.800 312 E CB 0.076 29.701 29.700 -0.125 0.000 0.756 312 E HN 0.068 nan 8.360 nan 0.000 0.449 313 V N 1.619 121.468 119.914 -0.108 0.000 2.287 313 V HA -0.327 3.793 4.120 0.000 0.000 0.248 313 V C 2.352 178.422 176.094 -0.038 0.000 1.053 313 V CA 2.010 64.253 62.300 -0.095 0.000 1.027 313 V CB -0.763 31.050 31.823 -0.015 0.000 0.646 313 V HN 0.348 nan 8.190 nan 0.000 0.447 314 A N -1.008 121.803 122.820 -0.016 0.000 1.908 314 A HA -0.326 3.994 4.320 0.000 0.000 0.218 314 A C 2.158 179.744 177.584 0.002 0.000 1.181 314 A CA 2.212 54.250 52.037 0.002 0.000 0.627 314 A CB -0.524 18.482 19.000 0.009 0.000 0.818 314 A HN 0.654 nan 8.150 nan 0.000 0.445 315 Q N -1.142 118.655 119.800 -0.005 0.000 2.050 315 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 315 Q C 2.031 178.030 176.000 -0.002 0.000 0.980 315 Q CA 1.303 57.107 55.803 0.003 0.000 0.840 315 Q CB -0.330 28.412 28.738 0.006 0.000 0.898 315 Q HN 0.486 nan 8.270 nan 0.000 0.424 316 L N 1.225 122.430 121.223 -0.029 0.000 2.013 316 L HA -0.237 4.103 4.340 0.000 0.000 0.212 316 L C 2.210 179.089 176.870 0.015 0.000 1.073 316 L CA 1.808 56.634 54.840 -0.022 0.000 0.753 316 L CB -0.692 41.320 42.059 -0.079 0.000 0.890 316 L HN 0.102 nan 8.230 nan 0.000 0.432 317 K N -0.273 120.138 120.400 0.018 0.000 2.057 317 K HA -0.214 4.106 4.320 0.000 0.000 0.207 317 K C 2.178 178.796 176.600 0.031 0.000 1.049 317 K CA 1.330 57.633 56.287 0.027 0.000 0.931 317 K CB -0.130 32.385 32.500 0.024 0.000 0.714 317 K HN 0.318 nan 8.250 nan 0.000 0.440 318 K N 0.297 120.713 120.400 0.027 0.000 2.057 318 K HA -0.065 4.255 4.320 0.000 0.000 0.206 318 K C 2.067 178.692 176.600 0.041 0.000 1.050 318 K CA 1.517 57.824 56.287 0.032 0.000 0.935 318 K CB 0.043 32.559 32.500 0.027 0.000 0.715 318 K HN -0.073 nan 8.250 nan 0.000 0.439 319 S N 0.637 116.361 115.700 0.039 0.000 2.356 319 S HA -0.132 4.338 4.470 0.000 0.000 0.223 319 S C 2.044 176.683 174.600 0.065 0.000 1.032 319 S CA 1.149 59.378 58.200 0.049 0.000 1.005 319 S CB -0.326 62.903 63.200 0.048 0.000 0.867 319 S HN 0.537 nan 8.310 nan 0.000 0.449 320 A N 2.099 124.956 122.820 0.063 0.000 1.940 320 A HA -0.200 4.120 4.320 0.000 0.000 0.219 320 A C 1.799 179.452 177.584 0.115 0.000 1.176 320 A CA 1.866 53.949 52.037 0.077 0.000 0.631 320 A CB -0.674 18.352 19.000 0.044 0.000 0.814 320 A HN 0.386 nan 8.150 nan 0.000 0.446 321 D N -0.704 119.754 120.400 0.097 0.000 2.117 321 D HA -0.078 4.562 4.640 0.000 0.000 0.198 321 D C 2.059 178.438 176.300 0.131 0.000 0.982 321 D CA 1.816 55.894 54.000 0.129 0.000 0.828 321 D CB -0.800 40.052 40.800 0.086 0.000 0.967 321 D HN 0.396 nan 8.370 nan 0.000 0.464 322 T N 1.625 116.229 114.554 0.084 0.000 2.684 322 T HA -0.100 4.250 4.350 0.000 0.000 0.267 322 T C 2.278 177.009 174.700 0.052 0.000 1.036 322 T CA 0.685 62.819 62.100 0.058 0.000 1.148 322 T CB -0.379 68.515 68.868 0.043 0.000 0.863 322 T HN 0.105 nan 8.240 nan 0.000 0.436 323 L N -0.296 120.971 121.223 0.073 0.000 2.012 323 L HA -0.100 4.240 4.340 0.000 0.000 0.210 323 L C 2.555 179.447 176.870 0.035 0.000 1.073 323 L CA 1.478 56.350 54.840 0.054 0.000 0.748 323 L CB -0.540 41.569 42.059 0.084 0.000 0.891 323 L HN 0.488 nan 8.230 nan 0.000 0.431 324 W N 1.500 122.757 121.300 -0.071 0.000 2.374 324 W HA -0.255 4.405 4.660 0.000 0.000 0.288 324 W C 2.057 178.541 176.519 -0.058 0.000 1.218 324 W CA 1.779 59.070 57.345 -0.090 0.000 1.245 324 W CB -0.049 29.376 29.460 -0.058 0.000 1.126 324 W HN 0.310 nan 8.180 nan 0.000 0.545 325 D N 0.667 121.031 120.400 -0.060 0.000 2.218 325 D HA -0.196 4.444 4.640 0.000 0.000 0.204 325 D C 1.942 178.112 176.300 -0.218 0.000 0.976 325 D CA 1.388 55.310 54.000 -0.130 0.000 0.853 325 D CB -0.313 40.478 40.800 -0.014 0.000 0.939 325 D HN 0.022 nan 8.370 nan 0.000 0.481 326 I N 0.198 120.648 120.570 -0.200 0.000 2.400 326 I HA -0.087 4.083 4.170 0.000 0.000 0.248 326 I C 2.225 178.171 176.117 -0.286 0.000 1.109 326 I CA 0.777 61.966 61.300 -0.185 0.000 1.425 326 I CB -1.109 36.827 38.000 -0.107 0.000 1.094 326 I HN 0.140 nan 8.210 nan 0.000 0.425 327 Q N 1.193 120.733 119.800 -0.434 0.000 2.167 327 Q HA -0.190 4.151 4.340 0.000 0.000 0.202 327 Q C 2.063 177.635 176.000 -0.713 0.000 0.970 327 Q CA 1.309 56.795 55.803 -0.529 0.000 0.855 327 Q CB -0.147 28.143 28.738 -0.746 0.000 0.911 327 Q HN 0.581 nan 8.270 nan 0.000 0.438 328 K N 0.232 119.985 120.400 -1.078 0.000 2.283 328 K HA -0.132 4.188 4.320 0.000 0.000 0.202 328 K C 0.522 176.917 176.600 -0.341 0.000 1.048 328 K CA 1.482 57.254 56.287 -0.858 0.000 0.948 328 K CB 0.191 32.200 32.500 -0.817 0.000 0.742 328 K HN 0.019 nan 8.250 nan 0.000 0.458 329 D N 0.546 120.786 120.400 -0.267 0.000 2.349 329 D HA 0.081 4.721 4.640 0.000 0.000 0.214 329 D C -0.365 175.881 176.300 -0.091 0.000 1.063 329 D CA -0.046 53.872 54.000 -0.137 0.000 0.847 329 D CB 0.223 40.957 40.800 -0.110 0.000 0.933 329 D HN 0.064 nan 8.370 nan 0.000 0.513 330 L N 1.419 122.584 121.223 -0.097 0.000 2.360 330 L HA 0.159 4.499 4.340 0.000 0.000 0.276 330 L C 0.549 177.413 176.870 -0.009 0.000 1.121 330 L CA 0.212 55.032 54.840 -0.034 0.000 0.845 330 L CB 0.421 42.482 42.059 0.004 0.000 1.143 330 L HN -0.298 nan 8.230 nan 0.000 0.452 331 K N 2.779 123.178 120.400 -0.002 0.000 2.156 331 K HA 0.526 4.846 4.320 0.000 0.000 0.250 331 K C -0.637 175.968 176.600 0.008 0.000 0.955 331 K CA -0.820 55.469 56.287 0.003 0.000 0.855 331 K CB 0.942 33.441 32.500 -0.000 0.000 1.101 331 K HN 0.593 nan 8.250 nan 0.000 0.434 332 D N 0.000 120.403 120.400 0.005 0.000 6.856 332 D HA 0.000 4.640 4.640 0.000 0.000 0.175 332 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 332 D CB 0.000 40.801 40.800 0.002 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683