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 2ae2_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGRWNLEGCT ALVTGGSRGI GYGIVEELAS LGASVYTCSR NQKELNDCLT DATA SEQUENCE QWRSKGFKVE ASVCDLSSRS ERQELMNTVA NHFHGKLNIL VNNAGIVIYK DATA SEQUENCE EAKDYTVEDY SLIMSINFEA AYHLSVLAHP FLKASERGNV VFISSVSGAL DATA SEQUENCE AVPYEAVYGA TKGAMDQLTR CLAFEWAKDN IRVNGVGPGV IATSLVEMTI DATA SEQUENCE QDPEQKENLN KLIDRCALRR MGEPKELAAM VAFLCFPAAS YVTGQIIYVD DATA SEQUENCE GGLMANCGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 G N -0.097 108.661 108.800 -0.069 0.000 2.616 3 G HA2 0.435 4.395 3.960 -0.000 0.000 0.268 3 G HA3 0.435 4.395 3.960 -0.000 0.000 0.268 3 G C 0.777 175.593 174.900 -0.141 0.000 1.213 3 G CA 0.081 45.135 45.100 -0.077 0.000 0.926 3 G HN 1.031 nan 8.290 nan 0.000 0.523 4 R N -0.862 119.552 120.500 -0.143 0.000 2.103 4 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 4 R C 0.781 176.732 176.300 -0.581 0.000 1.142 4 R CA 1.559 57.477 56.100 -0.303 0.000 0.960 4 R CB -0.126 30.043 30.300 -0.219 0.000 0.858 4 R HN 0.640 nan 8.270 nan 0.000 0.439 5 W N 0.815 121.883 121.300 -0.387 0.000 2.570 5 W HA 0.219 4.879 4.660 -0.000 0.000 0.410 5 W C -0.533 175.301 176.519 -1.140 0.000 0.889 5 W CA -0.762 56.098 57.345 -0.808 0.000 2.386 5 W CB 0.226 29.429 29.460 -0.428 0.000 1.228 5 W HN 0.182 nan 8.180 nan 0.000 0.692 6 N N -1.005 117.306 118.700 -0.648 0.000 3.039 6 N HA 0.467 5.207 4.740 -0.000 0.000 0.257 6 N C -0.950 174.528 175.510 -0.053 0.000 1.497 6 N CA -0.875 51.991 53.050 -0.305 0.000 0.861 6 N CB 0.860 39.280 38.487 -0.112 0.000 1.479 6 N HN -0.072 nan 8.380 nan 0.000 0.547 7 L N -0.774 120.484 121.223 0.059 0.000 3.218 7 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 7 L C -0.263 176.606 176.870 -0.002 0.000 1.287 7 L CA -0.474 54.398 54.840 0.053 0.000 1.024 7 L CB 0.156 42.265 42.059 0.083 0.000 1.409 7 L HN 0.440 nan 8.230 nan 0.000 0.580 8 E N 1.822 122.015 120.200 -0.012 0.000 2.498 8 E HA 0.100 4.450 4.350 -0.000 0.000 0.252 8 E C 1.218 177.805 176.600 -0.022 0.000 1.025 8 E CA 1.080 57.472 56.400 -0.013 0.000 0.938 8 E CB 0.889 30.582 29.700 -0.013 0.000 0.947 8 E HN 0.522 nan 8.360 nan 0.000 0.478 9 G N 2.893 111.680 108.800 -0.021 0.000 2.176 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 9 G C 0.456 175.321 174.900 -0.058 0.000 0.979 9 G CA 0.114 45.197 45.100 -0.028 0.000 0.641 9 G HN 0.583 nan 8.290 nan 0.000 0.530 10 C N 2.127 121.383 119.300 -0.073 0.000 2.536 10 C HA 0.710 5.170 4.460 -0.000 0.000 0.396 10 C C 1.186 176.057 174.990 -0.198 0.000 1.279 10 C CA 0.400 59.346 59.018 -0.120 0.000 2.148 10 C CB 0.538 28.222 27.740 -0.093 0.000 2.584 10 C HN 0.775 nan 8.230 nan 0.000 0.579 11 T N 0.657 115.007 114.554 -0.339 0.000 2.867 11 T HA 0.772 5.121 4.350 -0.000 0.000 0.282 11 T C -0.489 173.884 174.700 -0.545 0.000 1.000 11 T CA -0.489 61.192 62.100 -0.698 0.000 1.042 11 T CB 1.580 69.664 68.868 -1.306 0.000 0.973 11 T HN 1.081 nan 8.240 nan 0.000 0.465 12 A N 2.199 124.750 122.820 -0.447 0.000 2.515 12 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 12 A C -1.490 176.118 177.584 0.040 0.000 1.059 12 A CA -0.953 50.979 52.037 -0.174 0.000 0.698 12 A CB 1.769 20.693 19.000 -0.128 0.000 1.289 12 A HN 1.045 nan 8.150 nan 0.000 0.404 13 L N 2.165 123.412 121.223 0.039 0.000 2.343 13 L HA 0.758 5.098 4.340 -0.000 0.000 0.278 13 L C -1.490 175.399 176.870 0.031 0.000 0.996 13 L CA -0.355 54.549 54.840 0.107 0.000 0.831 13 L CB 1.750 43.855 42.059 0.076 0.000 1.232 13 L HN 0.428 nan 8.230 nan 0.000 0.413 14 V N 3.641 123.579 119.914 0.039 0.000 2.378 14 V HA 0.507 4.627 4.120 -0.000 0.000 0.288 14 V C 0.272 176.392 176.094 0.043 0.000 1.016 14 V CA -0.336 61.967 62.300 0.006 0.000 0.840 14 V CB 1.792 33.594 31.823 -0.036 0.000 0.994 14 V HN 0.874 nan 8.190 nan 0.000 0.431 15 T N 0.819 115.396 114.554 0.038 0.000 2.897 15 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 15 T C 0.898 175.644 174.700 0.078 0.000 1.004 15 T CA 0.318 62.454 62.100 0.060 0.000 1.106 15 T CB 1.281 70.176 68.868 0.045 0.000 0.949 15 T HN 1.925 nan 8.240 nan 0.000 0.520 16 G N 1.541 110.399 108.800 0.095 0.000 2.351 16 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.297 16 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.297 16 G C 0.616 175.604 174.900 0.146 0.000 1.054 16 G CA -0.192 44.975 45.100 0.113 0.000 1.123 16 G HN 1.476 nan 8.290 nan 0.000 0.512 17 G N -0.464 108.441 108.800 0.176 0.000 3.434 17 G HA2 0.396 4.355 3.960 -0.000 0.000 0.258 17 G HA3 0.396 4.355 3.960 -0.000 0.000 0.258 17 G C 1.501 176.655 174.900 0.423 0.000 1.128 17 G CA 1.173 46.423 45.100 0.251 0.000 0.792 17 G HN 1.418 nan 8.290 nan 0.000 0.539 18 S N 0.266 116.156 115.700 0.316 0.000 2.489 18 S HA 0.188 4.658 4.470 -0.000 0.000 0.228 18 S C 1.100 175.891 174.600 0.319 0.000 0.995 18 S CA -0.085 58.294 58.200 0.299 0.000 0.934 18 S CB 0.123 63.413 63.200 0.150 0.000 0.771 18 S HN 0.640 nan 8.310 nan 0.000 0.522 19 R N -1.820 118.854 120.500 0.291 0.000 2.756 19 R HA 0.603 4.943 4.340 -0.000 0.000 0.273 19 R C 0.710 177.119 176.300 0.182 0.000 1.030 19 R CA -0.759 55.437 56.100 0.159 0.000 0.887 19 R CB -0.440 29.880 30.300 0.033 0.000 1.274 19 R HN 0.327 nan 8.270 nan 0.000 0.461 20 G N 0.820 109.676 108.800 0.092 0.000 2.596 20 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 20 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 20 G C 0.808 175.808 174.900 0.167 0.000 1.240 20 G CA 0.582 45.747 45.100 0.109 0.000 0.985 20 G HN 0.614 nan 8.290 nan 0.000 0.555 21 I N 1.598 122.255 120.570 0.144 0.000 2.226 21 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 21 I C 3.136 179.344 176.117 0.153 0.000 1.100 21 I CA 1.912 63.295 61.300 0.139 0.000 1.374 21 I CB -0.829 37.240 38.000 0.115 0.000 1.057 21 I HN 0.648 nan 8.210 nan 0.000 0.413 22 G N -0.075 108.821 108.800 0.161 0.000 2.440 22 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 22 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 22 G C 1.642 176.658 174.900 0.193 0.000 1.154 22 G CA 0.781 45.969 45.100 0.148 0.000 0.767 22 G HN 0.366 nan 8.290 nan 0.000 0.552 23 Y N 1.844 122.245 120.300 0.168 0.000 2.181 23 Y HA -0.003 4.546 4.550 -0.000 0.000 0.288 23 Y C 2.783 178.807 175.900 0.207 0.000 1.146 23 Y CA 1.611 59.883 58.100 0.286 0.000 1.164 23 Y CB -0.501 38.132 38.460 0.288 0.000 0.982 23 Y HN 0.122 nan 8.280 nan 0.000 0.515 24 G N 0.158 109.188 108.800 0.384 0.000 2.432 24 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 24 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 24 G C 1.701 176.644 174.900 0.071 0.000 1.135 24 G CA 1.196 46.442 45.100 0.243 0.000 0.767 24 G HN 0.498 nan 8.290 nan 0.000 0.550 25 I N 0.237 120.827 120.570 0.032 0.000 2.252 25 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 25 I C 2.729 178.746 176.117 -0.166 0.000 1.102 25 I CA 0.322 61.593 61.300 -0.049 0.000 1.385 25 I CB -0.161 37.821 38.000 -0.030 0.000 1.064 25 I HN 0.014 nan 8.210 nan 0.000 0.414 26 V N 0.809 120.575 119.914 -0.246 0.000 2.295 26 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 26 V C 2.428 178.140 176.094 -0.637 0.000 1.049 26 V CA 1.870 63.861 62.300 -0.515 0.000 1.024 26 V CB -0.617 30.684 31.823 -0.871 0.000 0.648 26 V HN 0.429 nan 8.190 nan 0.000 0.447 27 E N -0.322 119.577 120.200 -0.501 0.000 2.077 27 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 27 E C 2.238 178.590 176.600 -0.413 0.000 0.989 27 E CA 1.522 57.671 56.400 -0.419 0.000 0.800 27 E CB -0.078 29.638 29.700 0.027 0.000 0.746 27 E HN 0.603 nan 8.360 nan 0.000 0.452 28 E N 1.105 121.176 120.200 -0.214 0.000 2.051 28 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 28 E C 2.140 178.628 176.600 -0.186 0.000 0.991 28 E CA 0.812 57.129 56.400 -0.138 0.000 0.799 28 E CB -0.160 29.508 29.700 -0.054 0.000 0.748 28 E HN 0.147 nan 8.360 nan 0.000 0.449 29 L N -0.177 120.912 121.223 -0.224 0.000 2.046 29 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 29 L C 2.523 179.235 176.870 -0.263 0.000 1.077 29 L CA 1.215 55.938 54.840 -0.195 0.000 0.747 29 L CB -0.699 41.243 42.059 -0.195 0.000 0.896 29 L HN 0.221 nan 8.230 nan 0.000 0.432 30 A N 0.309 122.843 122.820 -0.477 0.000 1.898 30 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 30 A C 2.504 179.731 177.584 -0.596 0.000 1.181 30 A CA 1.850 53.531 52.037 -0.594 0.000 0.620 30 A CB -0.672 17.753 19.000 -0.959 0.000 0.819 30 A HN 0.522 nan 8.150 nan 0.000 0.442 31 S N -0.426 114.840 115.700 -0.724 0.000 2.474 31 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 31 S C 1.382 175.944 174.600 -0.063 0.000 0.997 31 S CA 1.218 59.247 58.200 -0.286 0.000 0.949 31 S CB -0.467 62.661 63.200 -0.119 0.000 0.766 31 S HN 0.414 nan 8.310 nan 0.000 0.517 32 L N 0.731 121.913 121.223 -0.068 0.000 2.628 32 L HA 0.401 4.741 4.340 -0.000 0.000 0.229 32 L C 1.762 178.642 176.870 0.017 0.000 1.137 32 L CA 0.348 55.210 54.840 0.036 0.000 0.909 32 L CB -0.028 42.124 42.059 0.155 0.000 1.137 32 L HN 0.599 nan 8.230 nan 0.000 0.470 33 G N -0.444 108.342 108.800 -0.023 0.000 2.201 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.212 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.212 33 G C 0.396 175.281 174.900 -0.025 0.000 0.994 33 G CA -0.129 44.966 45.100 -0.008 0.000 0.644 33 G HN 0.430 nan 8.290 nan 0.000 0.508 34 A N 0.119 122.904 122.820 -0.059 0.000 2.351 34 A HA 0.756 5.076 4.320 -0.000 0.000 0.257 34 A C 0.747 178.298 177.584 -0.054 0.000 1.087 34 A CA 0.968 52.963 52.037 -0.070 0.000 0.798 34 A CB 0.923 19.864 19.000 -0.098 0.000 1.033 34 A HN 1.509 nan 8.150 nan 0.000 0.488 35 S N 0.587 116.277 115.700 -0.017 0.000 2.438 35 S HA 0.538 5.008 4.470 -0.000 0.000 0.293 35 S C -0.502 174.185 174.600 0.145 0.000 1.141 35 S CA -0.534 57.729 58.200 0.106 0.000 1.080 35 S CB -0.035 63.294 63.200 0.215 0.000 0.978 35 S HN 0.677 nan 8.310 nan 0.000 0.479 36 V N 5.596 125.587 119.914 0.129 0.000 2.667 36 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 36 V C -1.034 175.173 176.094 0.189 0.000 1.048 36 V CA -0.847 61.518 62.300 0.109 0.000 0.928 36 V CB 1.520 33.250 31.823 -0.156 0.000 1.004 36 V HN 0.864 nan 8.190 nan 0.000 0.444 37 Y N 1.681 122.052 120.300 0.118 0.000 2.391 37 Y HA 0.699 5.249 4.550 -0.000 0.000 0.341 37 Y C 0.018 175.899 175.900 -0.032 0.000 0.965 37 Y CA -0.122 57.969 58.100 -0.016 0.000 1.067 37 Y CB 2.202 40.625 38.460 -0.062 0.000 1.199 37 Y HN 0.774 nan 8.280 nan 0.000 0.450 38 T N 4.082 118.651 114.554 0.024 0.000 2.804 38 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 38 T C -1.376 173.406 174.700 0.137 0.000 1.099 38 T CA -0.097 62.071 62.100 0.114 0.000 1.011 38 T CB 0.480 69.378 68.868 0.049 0.000 1.291 38 T HN 0.995 nan 8.240 nan 0.000 0.523 39 C N 0.743 120.125 119.300 0.138 0.000 3.321 39 C HA 0.998 5.458 4.460 -0.000 0.000 0.329 39 C C -0.562 174.493 174.990 0.107 0.000 1.394 39 C CA -0.105 58.986 59.018 0.121 0.000 1.291 39 C CB 0.803 28.622 27.740 0.133 0.000 1.606 39 C HN 1.395 nan 8.230 nan 0.000 0.463 40 S N 0.250 116.002 115.700 0.086 0.000 2.669 40 S HA 0.548 5.018 4.470 -0.000 0.000 0.266 40 S C -0.338 174.296 174.600 0.056 0.000 1.149 40 S CA -0.797 57.449 58.200 0.077 0.000 0.842 40 S CB 0.952 64.204 63.200 0.087 0.000 1.160 40 S HN 0.961 nan 8.310 nan 0.000 0.487 41 R N 0.367 120.896 120.500 0.047 0.000 2.317 41 R HA 0.321 4.661 4.340 -0.000 0.000 0.208 41 R C 0.059 176.375 176.300 0.026 0.000 0.914 41 R CA 0.051 56.173 56.100 0.035 0.000 1.060 41 R CB 0.013 30.332 30.300 0.032 0.000 1.015 41 R HN 0.543 nan 8.270 nan 0.000 0.498 42 N N 0.880 119.596 118.700 0.026 0.000 2.479 42 N HA -0.007 4.733 4.740 -0.000 0.000 0.261 42 N C 0.149 175.665 175.510 0.010 0.000 0.979 42 N CA -0.030 53.029 53.050 0.015 0.000 0.930 42 N CB 1.910 40.404 38.487 0.012 0.000 1.172 42 N HN -0.090 nan 8.380 nan 0.000 0.499 43 Q N 3.651 123.454 119.800 0.004 0.000 2.084 43 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 43 Q C 1.677 177.669 176.000 -0.014 0.000 0.978 43 Q CA 1.801 57.602 55.803 -0.003 0.000 0.844 43 Q CB 0.092 28.827 28.738 -0.004 0.000 0.898 43 Q HN 0.657 nan 8.270 nan 0.000 0.426 44 K N -0.040 120.352 120.400 -0.014 0.000 2.026 44 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 44 K C 1.895 178.475 176.600 -0.032 0.000 1.048 44 K CA 1.640 57.914 56.287 -0.023 0.000 0.929 44 K CB -0.081 32.407 32.500 -0.019 0.000 0.713 44 K HN 0.295 nan 8.250 nan 0.000 0.439 45 E N 0.654 120.839 120.200 -0.025 0.000 2.058 45 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 45 E C 2.167 178.738 176.600 -0.048 0.000 0.997 45 E CA 1.433 57.814 56.400 -0.031 0.000 0.801 45 E CB -0.148 29.547 29.700 -0.008 0.000 0.746 45 E HN 0.317 nan 8.360 nan 0.000 0.450 46 L N 1.224 122.431 121.223 -0.027 0.000 2.042 46 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 46 L C 2.176 178.997 176.870 -0.082 0.000 1.076 46 L CA 0.932 55.752 54.840 -0.032 0.000 0.749 46 L CB -0.458 41.602 42.059 0.002 0.000 0.893 46 L HN 0.144 nan 8.230 nan 0.000 0.432 47 N N -0.156 118.505 118.700 -0.065 0.000 2.166 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 47 N C 1.438 176.885 175.510 -0.105 0.000 1.019 47 N CA 1.244 54.252 53.050 -0.070 0.000 0.856 47 N CB -0.326 38.132 38.487 -0.048 0.000 0.993 47 N HN 0.283 nan 8.380 nan 0.000 0.426 48 D N -0.310 120.022 120.400 -0.114 0.000 2.224 48 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 48 D C 1.831 177.992 176.300 -0.232 0.000 0.965 48 D CA 0.391 54.311 54.000 -0.132 0.000 0.852 48 D CB -0.231 40.507 40.800 -0.102 0.000 0.947 48 D HN 0.226 nan 8.370 nan 0.000 0.494 49 C N 0.197 119.291 119.300 -0.342 0.000 2.466 49 C HA 0.019 4.479 4.460 -0.000 0.000 0.278 49 C C 2.844 177.280 174.990 -0.924 0.000 1.288 49 C CA 0.027 58.571 59.018 -0.790 0.000 1.722 49 C CB -0.927 26.223 27.740 -0.983 0.000 2.017 49 C HN 0.360 nan 8.230 nan 0.000 0.488 50 L N 0.325 121.309 121.223 -0.399 0.000 2.079 50 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 50 L C 2.660 179.499 176.870 -0.051 0.000 1.081 50 L CA 1.678 56.483 54.840 -0.058 0.000 0.752 50 L CB -1.014 41.048 42.059 0.005 0.000 0.896 50 L HN 0.385 nan 8.230 nan 0.000 0.433 51 T N -1.393 113.092 114.554 -0.115 0.000 2.788 51 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 51 T C 1.953 176.602 174.700 -0.084 0.000 1.044 51 T CA 1.001 63.055 62.100 -0.077 0.000 1.139 51 T CB -0.048 68.773 68.868 -0.078 0.000 0.867 51 T HN 0.273 nan 8.240 nan 0.000 0.454 52 Q N -0.395 119.309 119.800 -0.161 0.000 2.049 52 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 52 Q C 2.311 178.286 176.000 -0.041 0.000 0.971 52 Q CA 1.143 56.872 55.803 -0.123 0.000 0.833 52 Q CB -0.262 28.384 28.738 -0.154 0.000 0.896 52 Q HN 0.601 nan 8.270 nan 0.000 0.434 53 W N 1.323 122.613 121.300 -0.017 0.000 2.355 53 W HA -0.104 4.556 4.660 -0.000 0.000 0.309 53 W C 2.159 178.589 176.519 -0.147 0.000 1.206 53 W CA 0.770 58.103 57.345 -0.020 0.000 1.284 53 W CB -0.782 28.758 29.460 0.133 0.000 1.145 53 W HN 0.243 nan 8.180 nan 0.000 0.502 54 R N 0.554 121.153 120.500 0.165 0.000 2.189 54 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 54 R C 2.287 178.569 176.300 -0.030 0.000 1.092 54 R CA 1.577 57.718 56.100 0.070 0.000 0.989 54 R CB -0.647 29.696 30.300 0.073 0.000 0.876 54 R HN 0.116 nan 8.270 nan 0.000 0.457 55 S N 0.774 116.436 115.700 -0.063 0.000 2.453 55 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 55 S C 1.532 176.040 174.600 -0.153 0.000 1.005 55 S CA 0.779 58.928 58.200 -0.084 0.000 0.949 55 S CB 0.112 63.271 63.200 -0.068 0.000 0.774 55 S HN 0.228 nan 8.310 nan 0.000 0.510 56 K N 0.384 120.596 120.400 -0.313 0.000 2.374 56 K HA 0.320 4.640 4.320 -0.000 0.000 0.196 56 K C 1.114 177.444 176.600 -0.449 0.000 1.023 56 K CA 0.369 56.348 56.287 -0.514 0.000 1.103 56 K CB 0.175 32.030 32.500 -1.075 0.000 0.848 56 K HN 0.513 nan 8.250 nan 0.000 0.528 57 G N 1.423 110.082 108.800 -0.234 0.000 2.141 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 57 G C 0.025 175.023 174.900 0.162 0.000 0.982 57 G CA -0.462 44.624 45.100 -0.024 0.000 0.662 57 G HN 0.261 nan 8.290 nan 0.000 0.527 58 F N 0.808 120.795 119.950 0.061 0.000 2.429 58 F HA 0.363 4.890 4.527 -0.000 0.000 0.348 58 F C 1.220 177.042 175.800 0.037 0.000 1.109 58 F CA -0.520 57.498 58.000 0.029 0.000 1.232 58 F CB 0.749 39.746 39.000 -0.005 0.000 1.157 58 F HN -0.161 nan 8.300 nan 0.000 0.564 59 K N 3.140 123.669 120.400 0.215 0.000 2.250 59 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 59 K C -1.108 175.563 176.600 0.118 0.000 1.098 59 K CA -0.270 56.107 56.287 0.150 0.000 0.916 59 K CB 1.097 33.675 32.500 0.130 0.000 1.209 59 K HN 0.308 nan 8.250 nan 0.000 0.461 60 V N 1.744 121.728 119.914 0.118 0.000 2.925 60 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 60 V C -0.868 175.224 176.094 -0.003 0.000 1.104 60 V CA -0.907 61.418 62.300 0.041 0.000 0.954 60 V CB 2.301 34.142 31.823 0.030 0.000 1.022 60 V HN 0.602 nan 8.190 nan 0.000 0.427 61 E N 1.432 121.510 120.200 -0.203 0.000 2.367 61 E HA 0.895 5.245 4.350 -0.000 0.000 0.273 61 E C -1.114 175.013 176.600 -0.789 0.000 0.903 61 E CA -0.270 55.847 56.400 -0.471 0.000 0.764 61 E CB 2.287 31.550 29.700 -0.728 0.000 1.252 61 E HN 1.145 nan 8.360 nan 0.000 0.446 62 A N 1.515 123.925 122.820 -0.683 0.000 2.594 62 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 62 A C -1.236 176.159 177.584 -0.315 0.000 1.071 62 A CA -0.112 51.604 52.037 -0.536 0.000 0.685 62 A CB 1.473 20.399 19.000 -0.123 0.000 1.285 62 A HN 0.892 nan 8.150 nan 0.000 0.405 63 S N 0.104 115.743 115.700 -0.102 0.000 2.556 63 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 63 S C -0.849 173.786 174.600 0.058 0.000 1.135 63 S CA -0.625 57.589 58.200 0.023 0.000 0.858 63 S CB 1.168 64.443 63.200 0.125 0.000 1.114 63 S HN 1.357 nan 8.310 nan 0.000 0.468 64 V N 1.295 121.232 119.914 0.039 0.000 2.637 64 V HA 0.493 4.613 4.120 -0.000 0.000 0.296 64 V C 0.253 176.374 176.094 0.044 0.000 1.046 64 V CA -0.109 62.214 62.300 0.039 0.000 1.066 64 V CB 0.551 32.388 31.823 0.024 0.000 0.968 64 V HN 1.089 nan 8.190 nan 0.000 0.483 65 C N 4.775 124.103 119.300 0.046 0.000 2.931 65 C HA 0.397 4.857 4.460 -0.000 0.000 0.370 65 C C -0.996 174.018 174.990 0.040 0.000 1.071 65 C CA -0.908 58.135 59.018 0.041 0.000 1.266 65 C CB 1.350 29.116 27.740 0.044 0.000 1.691 65 C HN 0.930 nan 8.230 nan 0.000 0.511 66 D N 4.545 124.965 120.400 0.034 0.000 2.456 66 D HA 0.264 4.904 4.640 -0.000 0.000 0.219 66 D C 1.141 177.465 176.300 0.039 0.000 1.126 66 D CA -0.188 53.833 54.000 0.036 0.000 0.890 66 D CB 0.654 41.473 40.800 0.031 0.000 1.025 66 D HN 0.685 nan 8.370 nan 0.000 0.511 67 L N 2.444 123.693 121.223 0.044 0.000 2.349 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 67 L C 2.256 179.158 176.870 0.053 0.000 1.130 67 L CA 1.003 55.873 54.840 0.048 0.000 0.791 67 L CB -0.427 41.663 42.059 0.051 0.000 0.918 67 L HN 0.360 nan 8.230 nan 0.000 0.444 68 S N -2.207 113.521 115.700 0.047 0.000 2.522 68 S HA -0.053 4.416 4.470 -0.000 0.000 0.227 68 S C 1.072 175.698 174.600 0.043 0.000 0.986 68 S CA 0.139 58.365 58.200 0.043 0.000 0.929 68 S CB -0.081 63.140 63.200 0.036 0.000 0.769 68 S HN 0.290 nan 8.310 nan 0.000 0.529 69 S N 0.859 116.587 115.700 0.046 0.000 2.429 69 S HA 0.428 4.898 4.470 -0.000 0.000 0.302 69 S C 0.827 175.468 174.600 0.068 0.000 1.115 69 S CA -0.891 57.336 58.200 0.045 0.000 1.095 69 S CB 1.308 64.530 63.200 0.037 0.000 0.987 69 S HN 0.535 nan 8.310 nan 0.000 0.474 70 R N 3.410 123.949 120.500 0.066 0.000 2.073 70 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 70 R C 2.212 178.596 176.300 0.139 0.000 1.134 70 R CA 2.447 58.614 56.100 0.111 0.000 0.952 70 R CB -0.617 29.685 30.300 0.004 0.000 0.850 70 R HN 0.786 nan 8.270 nan 0.000 0.433 71 S N 0.188 115.933 115.700 0.074 0.000 2.383 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 71 S C 1.678 176.305 174.600 0.044 0.000 1.026 71 S CA 1.145 59.379 58.200 0.058 0.000 0.981 71 S CB -0.241 62.980 63.200 0.035 0.000 0.818 71 S HN 0.461 nan 8.310 nan 0.000 0.472 72 E N 1.363 121.586 120.200 0.039 0.000 2.150 72 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 72 E C 2.442 179.048 176.600 0.010 0.000 0.985 72 E CA 0.784 57.198 56.400 0.024 0.000 0.814 72 E CB -0.161 29.555 29.700 0.027 0.000 0.752 72 E HN 0.588 nan 8.360 nan 0.000 0.466 73 R N 0.769 121.281 120.500 0.020 0.000 2.075 73 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 73 R C 2.399 178.644 176.300 -0.093 0.000 1.126 73 R CA 1.123 57.200 56.100 -0.038 0.000 0.963 73 R CB -0.187 30.092 30.300 -0.035 0.000 0.858 73 R HN 0.252 nan 8.270 nan 0.000 0.435 74 Q N 0.393 120.165 119.800 -0.048 0.000 2.124 74 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 74 Q C 2.007 177.984 176.000 -0.040 0.000 0.977 74 Q CA 1.255 57.030 55.803 -0.047 0.000 0.850 74 Q CB -0.046 28.709 28.738 0.028 0.000 0.901 74 Q HN 0.421 nan 8.270 nan 0.000 0.429 75 E N 0.761 120.945 120.200 -0.027 0.000 2.106 75 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 75 E C 1.994 178.554 176.600 -0.068 0.000 0.984 75 E CA 0.606 56.985 56.400 -0.035 0.000 0.806 75 E CB 0.048 29.738 29.700 -0.016 0.000 0.750 75 E HN 0.216 nan 8.360 nan 0.000 0.458 76 L N 0.619 121.798 121.223 -0.072 0.000 2.017 76 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 76 L C 2.401 179.158 176.870 -0.188 0.000 1.073 76 L CA 1.807 56.580 54.840 -0.112 0.000 0.745 76 L CB -0.534 41.480 42.059 -0.076 0.000 0.894 76 L HN 0.228 nan 8.230 nan 0.000 0.432 77 M N -0.015 119.497 119.600 -0.146 0.000 2.159 77 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 77 M C 1.964 178.144 176.300 -0.200 0.000 1.063 77 M CA 1.529 56.740 55.300 -0.148 0.000 1.110 77 M CB -0.849 31.724 32.600 -0.045 0.000 1.374 77 M HN 0.339 nan 8.290 nan 0.000 0.411 78 N N -0.648 117.969 118.700 -0.139 0.000 2.069 78 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 78 N C 1.579 176.962 175.510 -0.212 0.000 1.031 78 N CA 2.104 55.069 53.050 -0.141 0.000 0.852 78 N CB -0.771 37.673 38.487 -0.072 0.000 1.018 78 N HN 0.423 nan 8.380 nan 0.000 0.423 79 T N 0.489 114.915 114.554 -0.214 0.000 2.708 79 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 79 T C 2.098 176.559 174.700 -0.399 0.000 1.037 79 T CA 1.095 63.049 62.100 -0.243 0.000 1.146 79 T CB -0.411 68.336 68.868 -0.202 0.000 0.865 79 T HN -0.020 nan 8.240 nan 0.000 0.435 80 V N 1.734 121.307 119.914 -0.568 0.000 2.343 80 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 80 V C 2.913 178.737 176.094 -0.449 0.000 1.051 80 V CA 1.621 63.503 62.300 -0.698 0.000 1.036 80 V CB -1.285 30.175 31.823 -0.605 0.000 0.654 80 V HN 0.531 nan 8.190 nan 0.000 0.451 81 A N 0.489 122.998 122.820 -0.520 0.000 1.883 81 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 81 A C 2.088 179.427 177.584 -0.409 0.000 1.186 81 A CA 2.257 53.873 52.037 -0.701 0.000 0.624 81 A CB -0.714 17.558 19.000 -1.213 0.000 0.822 81 A HN 0.583 nan 8.150 nan 0.000 0.444 82 N N -1.017 117.488 118.700 -0.325 0.000 2.120 82 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 82 N C 1.628 176.942 175.510 -0.327 0.000 1.024 82 N CA 1.736 54.639 53.050 -0.245 0.000 0.852 82 N CB -0.700 37.685 38.487 -0.170 0.000 1.003 82 N HN 0.808 nan 8.380 nan 0.000 0.424 83 H N -0.825 117.977 119.070 -0.447 0.000 2.421 83 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 83 H C 0.679 175.623 175.328 -0.641 0.000 1.087 83 H CA 1.536 57.260 56.048 -0.540 0.000 1.330 83 H CB -0.079 29.332 29.762 -0.584 0.000 1.388 83 H HN 0.087 nan 8.280 nan 0.000 0.526 84 F N -0.003 119.760 119.950 -0.310 0.000 2.664 84 F HA 0.194 4.721 4.527 -0.000 0.000 0.303 84 F C 0.292 175.982 175.800 -0.185 0.000 1.092 84 F CA 0.044 57.890 58.000 -0.257 0.000 1.305 84 F CB -0.141 38.796 39.000 -0.106 0.000 1.054 84 F HN 0.265 nan 8.300 nan 0.000 0.565 85 H N -0.902 118.173 119.070 0.009 0.000 2.839 85 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 85 H C 1.744 177.073 175.328 0.002 0.000 1.224 85 H CA 0.514 56.555 56.048 -0.010 0.000 1.144 85 H CB -1.611 28.151 29.762 -0.000 0.000 1.372 85 H HN 0.482 nan 8.280 nan 0.000 0.408 86 G N 0.055 108.856 108.800 0.003 0.000 2.168 86 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 86 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 86 G C 0.197 175.202 174.900 0.174 0.000 0.997 86 G CA 0.888 46.022 45.100 0.056 0.000 0.708 86 G HN 0.525 nan 8.290 nan 0.000 0.520 87 K N -0.534 119.931 120.400 0.107 0.000 2.535 87 K HA 0.621 4.940 4.320 -0.000 0.000 0.253 87 K C -1.092 175.498 176.600 -0.017 0.000 0.953 87 K CA -0.856 55.471 56.287 0.068 0.000 0.863 87 K CB 1.810 34.334 32.500 0.040 0.000 1.111 87 K HN 0.120 nan 8.250 nan 0.000 0.431 88 L N 3.697 124.910 121.223 -0.018 0.000 2.343 88 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 88 L C -0.110 176.687 176.870 -0.123 0.000 0.996 88 L CA 0.008 54.776 54.840 -0.120 0.000 0.831 88 L CB 1.414 43.467 42.059 -0.009 0.000 1.232 88 L HN 0.530 nan 8.230 nan 0.000 0.413 89 N N 3.982 122.569 118.700 -0.187 0.000 2.290 89 N HA 0.243 4.983 4.740 -0.000 0.000 0.179 89 N C -0.483 174.956 175.510 -0.118 0.000 1.016 89 N CA 0.974 53.941 53.050 -0.139 0.000 0.871 89 N CB 0.149 38.548 38.487 -0.147 0.000 0.987 89 N HN 0.480 nan 8.380 nan 0.000 0.431 90 I N 0.491 120.979 120.570 -0.138 0.000 2.545 90 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 90 I C -1.533 174.527 176.117 -0.095 0.000 1.040 90 I CA -1.013 60.220 61.300 -0.112 0.000 1.068 90 I CB 2.534 40.461 38.000 -0.122 0.000 1.251 90 I HN -0.125 nan 8.210 nan 0.000 0.424 91 L N 7.576 128.746 121.223 -0.089 0.000 2.372 91 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 91 L C -1.331 175.455 176.870 -0.141 0.000 0.988 91 L CA -0.421 54.364 54.840 -0.091 0.000 0.833 91 L CB 1.775 43.791 42.059 -0.072 0.000 1.236 91 L HN 0.332 nan 8.230 nan 0.000 0.410 92 V N 4.855 124.699 119.914 -0.116 0.000 2.326 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 92 V C -0.079 175.953 176.094 -0.103 0.000 1.015 92 V CA -0.531 61.695 62.300 -0.122 0.000 0.823 92 V CB 1.154 32.930 31.823 -0.078 0.000 1.009 92 V HN 0.785 nan 8.190 nan 0.000 0.436 93 N N 3.687 122.288 118.700 -0.165 0.000 2.555 93 N HA 0.134 4.874 4.740 -0.000 0.000 0.244 93 N C 0.938 176.461 175.510 0.021 0.000 1.114 93 N CA -0.190 52.814 53.050 -0.076 0.000 0.963 93 N CB 0.281 38.696 38.487 -0.121 0.000 1.276 93 N HN 0.736 nan 8.380 nan 0.000 0.510 94 N N 1.909 120.631 118.700 0.038 0.000 2.463 94 N HA 0.112 4.852 4.740 -0.000 0.000 0.183 94 N C 0.139 175.706 175.510 0.094 0.000 1.064 94 N CA -0.160 52.932 53.050 0.070 0.000 0.879 94 N CB 0.326 38.850 38.487 0.062 0.000 1.148 94 N HN 0.417 nan 8.380 nan 0.000 0.451 95 A N -0.169 122.703 122.820 0.087 0.000 2.565 95 A HA 0.491 4.811 4.320 -0.000 0.000 0.237 95 A C 0.574 178.224 177.584 0.109 0.000 1.053 95 A CA 0.763 52.857 52.037 0.096 0.000 0.755 95 A CB -0.557 18.493 19.000 0.083 0.000 0.980 95 A HN 0.487 nan 8.150 nan 0.000 0.506 96 G N 0.386 109.258 108.800 0.120 0.000 2.601 96 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 96 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 96 G C -0.932 174.057 174.900 0.147 0.000 1.456 96 G CA -0.083 45.105 45.100 0.146 0.000 0.804 96 G HN 1.648 nan 8.290 nan 0.000 0.499 97 I N -1.931 118.738 120.570 0.166 0.000 3.074 97 I HA 0.897 5.067 4.170 -0.000 0.000 0.310 97 I C -0.542 175.644 176.117 0.115 0.000 1.153 97 I CA -1.564 59.797 61.300 0.101 0.000 0.993 97 I CB 2.383 40.415 38.000 0.052 0.000 1.237 97 I HN 0.671 nan 8.210 nan 0.000 0.443 98 V N 1.414 121.267 119.914 -0.103 0.000 2.735 98 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 98 V C -0.716 175.131 176.094 -0.411 0.000 1.061 98 V CA -0.588 61.510 62.300 -0.336 0.000 0.913 98 V CB 1.768 33.101 31.823 -0.817 0.000 1.005 98 V HN 0.741 nan 8.190 nan 0.000 0.428 99 I N 4.505 124.909 120.570 -0.276 0.000 2.466 99 I HA 0.360 4.530 4.170 -0.000 0.000 0.279 99 I C -1.222 174.821 176.117 -0.123 0.000 1.033 99 I CA -0.452 60.709 61.300 -0.231 0.000 1.123 99 I CB 1.576 39.472 38.000 -0.173 0.000 1.237 99 I HN 0.649 nan 8.210 nan 0.000 0.460 100 Y N 6.140 126.433 120.300 -0.012 0.000 2.620 100 Y HA 0.318 4.868 4.550 -0.000 0.000 0.352 100 Y C 0.308 176.186 175.900 -0.037 0.000 1.140 100 Y CA -0.206 57.886 58.100 -0.013 0.000 1.529 100 Y CB -0.215 38.123 38.460 -0.203 0.000 1.321 100 Y HN 0.363 nan 8.280 nan 0.000 0.501 101 K N 1.348 121.997 120.400 0.415 0.000 2.532 101 K HA 0.302 4.622 4.320 -0.000 0.000 0.265 101 K C -0.662 176.311 176.600 0.623 0.000 0.948 101 K CA -1.050 55.483 56.287 0.410 0.000 0.842 101 K CB 2.499 35.083 32.500 0.139 0.000 1.392 101 K HN 0.418 nan 8.250 nan 0.000 0.436 102 E N 0.656 121.147 120.200 0.486 0.000 2.383 102 E HA 0.046 4.396 4.350 -0.000 0.000 0.264 102 E C 0.841 177.615 176.600 0.290 0.000 1.050 102 E CA 0.050 56.632 56.400 0.302 0.000 0.896 102 E CB 1.002 30.817 29.700 0.191 0.000 0.982 102 E HN 0.739 nan 8.360 nan 0.000 0.424 103 A N 3.917 126.824 122.820 0.145 0.000 1.940 103 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 103 A C 1.870 179.520 177.584 0.109 0.000 1.190 103 A CA 2.257 54.325 52.037 0.052 0.000 0.647 103 A CB -0.557 18.431 19.000 -0.020 0.000 0.821 103 A HN 0.695 nan 8.150 nan 0.000 0.457 104 K N -1.500 118.965 120.400 0.110 0.000 2.486 104 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 104 K C -0.036 176.645 176.600 0.134 0.000 1.033 104 K CA 1.182 57.528 56.287 0.097 0.000 1.004 104 K CB -0.014 32.523 32.500 0.061 0.000 0.798 104 K HN 0.249 nan 8.250 nan 0.000 0.495 105 D N 0.245 120.762 120.400 0.195 0.000 2.349 105 D HA 0.032 4.672 4.640 -0.000 0.000 0.214 105 D C -0.416 175.994 176.300 0.184 0.000 1.063 105 D CA 0.012 54.111 54.000 0.165 0.000 0.847 105 D CB -0.008 40.883 40.800 0.152 0.000 0.933 105 D HN 0.166 nan 8.370 nan 0.000 0.513 106 Y N 1.574 121.921 120.300 0.079 0.000 2.425 106 Y HA 0.050 4.600 4.550 -0.000 0.000 0.331 106 Y C 1.618 177.563 175.900 0.075 0.000 1.157 106 Y CA -0.001 58.154 58.100 0.091 0.000 1.372 106 Y CB 0.705 39.238 38.460 0.123 0.000 1.253 106 Y HN -0.178 nan 8.280 nan 0.000 0.536 107 T N -1.293 113.342 114.554 0.135 0.000 2.912 107 T HA 0.228 4.578 4.350 -0.000 0.000 0.280 107 T C 0.954 175.756 174.700 0.171 0.000 0.989 107 T CA -0.884 61.282 62.100 0.110 0.000 0.995 107 T CB 1.197 70.093 68.868 0.047 0.000 1.077 107 T HN 0.402 nan 8.240 nan 0.000 0.531 108 V N 1.328 121.321 119.914 0.132 0.000 2.392 108 V HA -0.120 3.999 4.120 -0.000 0.000 0.249 108 V C 2.625 178.834 176.094 0.193 0.000 1.059 108 V CA 2.068 64.466 62.300 0.163 0.000 1.051 108 V CB -1.083 30.801 31.823 0.103 0.000 0.658 108 V HN 0.874 nan 8.190 nan 0.000 0.455 109 E N -0.091 120.182 120.200 0.123 0.000 2.072 109 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 109 E C 1.973 178.628 176.600 0.093 0.000 0.982 109 E CA 1.214 57.668 56.400 0.091 0.000 0.803 109 E CB -0.339 29.390 29.700 0.047 0.000 0.755 109 E HN 0.566 nan 8.360 nan 0.000 0.453 110 D N -0.252 120.198 120.400 0.083 0.000 2.084 110 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 110 D C 1.879 178.314 176.300 0.225 0.000 0.990 110 D CA 1.042 55.062 54.000 0.034 0.000 0.826 110 D CB -0.550 40.112 40.800 -0.230 0.000 0.971 110 D HN 0.219 nan 8.370 nan 0.000 0.453 111 Y N 1.648 122.121 120.300 0.287 0.000 2.097 111 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 111 Y C 2.603 178.604 175.900 0.168 0.000 1.152 111 Y CA 2.016 60.289 58.100 0.287 0.000 1.136 111 Y CB -0.316 38.270 38.460 0.210 0.000 0.975 111 Y HN -0.163 nan 8.280 nan 0.000 0.498 112 S N 0.138 115.899 115.700 0.101 0.000 2.383 112 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 112 S C 1.840 176.414 174.600 -0.044 0.000 1.030 112 S CA 1.386 59.584 58.200 -0.002 0.000 1.002 112 S CB -0.672 62.596 63.200 0.112 0.000 0.829 112 S HN 0.469 nan 8.310 nan 0.000 0.467 113 L N 1.345 122.572 121.223 0.005 0.000 2.005 113 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 113 L C 1.984 178.858 176.870 0.006 0.000 1.072 113 L CA 1.547 56.394 54.840 0.012 0.000 0.744 113 L CB -0.605 41.468 42.059 0.024 0.000 0.895 113 L HN 0.326 nan 8.230 nan 0.000 0.433 114 I N -1.413 119.166 120.570 0.014 0.000 2.315 114 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 114 I C 2.365 178.472 176.117 -0.017 0.000 1.117 114 I CA 1.333 62.659 61.300 0.042 0.000 1.404 114 I CB 0.036 38.120 38.000 0.141 0.000 1.071 114 I HN 0.423 nan 8.210 nan 0.000 0.419 115 M N 0.392 119.896 119.600 -0.160 0.000 2.175 115 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 115 M C 2.507 178.811 176.300 0.007 0.000 1.063 115 M CA 2.276 57.485 55.300 -0.151 0.000 1.119 115 M CB -0.555 31.772 32.600 -0.456 0.000 1.377 115 M HN 0.425 nan 8.290 nan 0.000 0.415 116 S N -0.580 115.113 115.700 -0.011 0.000 2.387 116 S HA -0.064 4.405 4.470 -0.000 0.000 0.226 116 S C 1.950 176.579 174.600 0.049 0.000 1.026 116 S CA 1.321 59.539 58.200 0.030 0.000 0.972 116 S CB -0.888 62.325 63.200 0.020 0.000 0.814 116 S HN 0.579 nan 8.310 nan 0.000 0.477 117 I N 1.870 122.470 120.570 0.051 0.000 2.339 117 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 117 I C 2.240 178.408 176.117 0.084 0.000 1.096 117 I CA 0.899 62.238 61.300 0.065 0.000 1.408 117 I CB -0.439 37.599 38.000 0.064 0.000 1.092 117 I HN 0.236 nan 8.210 nan 0.000 0.423 118 N N 0.412 119.168 118.700 0.094 0.000 2.188 118 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 118 N C 1.435 177.046 175.510 0.168 0.000 1.018 118 N CA 1.458 54.575 53.050 0.110 0.000 0.858 118 N CB -0.128 38.402 38.487 0.072 0.000 0.989 118 N HN 0.283 nan 8.380 nan 0.000 0.426 119 F N 0.936 120.901 119.950 0.024 0.000 2.536 119 F HA 0.276 4.803 4.527 -0.000 0.000 0.278 119 F C 1.861 177.740 175.800 0.132 0.000 0.945 119 F CA 0.254 58.283 58.000 0.048 0.000 1.244 119 F CB -0.208 38.787 39.000 -0.008 0.000 1.118 119 F HN -0.140 nan 8.300 nan 0.000 0.725 120 E N 0.911 121.082 120.200 -0.049 0.000 2.097 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 120 E C 2.235 178.807 176.600 -0.046 0.000 1.000 120 E CA 1.350 57.699 56.400 -0.084 0.000 0.804 120 E CB -0.504 29.223 29.700 0.045 0.000 0.740 120 E HN 0.474 nan 8.360 nan 0.000 0.454 121 A N 1.630 124.460 122.820 0.017 0.000 1.902 121 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 121 A C 2.438 180.056 177.584 0.057 0.000 1.181 121 A CA 1.739 53.812 52.037 0.060 0.000 0.623 121 A CB -0.638 18.400 19.000 0.062 0.000 0.818 121 A HN 0.297 nan 8.150 nan 0.000 0.443 122 A N -1.440 121.412 122.820 0.054 0.000 1.902 122 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 122 A C 2.179 179.888 177.584 0.208 0.000 1.181 122 A CA 1.730 53.851 52.037 0.141 0.000 0.623 122 A CB -0.760 18.396 19.000 0.261 0.000 0.818 122 A HN 0.716 nan 8.150 nan 0.000 0.443 123 Y N -0.012 120.199 120.300 -0.149 0.000 2.133 123 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 123 Y C 2.258 178.189 175.900 0.051 0.000 1.134 123 Y CA 1.793 59.807 58.100 -0.144 0.000 1.133 123 Y CB -1.341 36.804 38.460 -0.525 0.000 0.987 123 Y HN 0.619 nan 8.280 nan 0.000 0.502 124 H N -0.245 118.699 119.070 -0.208 0.000 2.319 124 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 124 H C 2.328 177.615 175.328 -0.067 0.000 1.092 124 H CA 1.728 57.632 56.048 -0.241 0.000 1.302 124 H CB -0.177 29.479 29.762 -0.176 0.000 1.373 124 H HN 0.372 nan 8.280 nan 0.000 0.497 125 L N 0.021 121.213 121.223 -0.052 0.000 2.083 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 125 L C 2.782 179.669 176.870 0.029 0.000 1.083 125 L CA 1.026 55.813 54.840 -0.088 0.000 0.752 125 L CB -0.240 41.792 42.059 -0.044 0.000 0.899 125 L HN 0.275 nan 8.230 nan 0.000 0.433 126 S N -0.678 115.110 115.700 0.146 0.000 2.356 126 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 126 S C 1.985 176.825 174.600 0.400 0.000 1.032 126 S CA 1.245 59.629 58.200 0.307 0.000 1.005 126 S CB -0.223 63.246 63.200 0.448 0.000 0.867 126 S HN 0.172 nan 8.310 nan 0.000 0.449 127 V N 2.153 122.272 119.914 0.342 0.000 2.343 127 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 127 V C 2.155 178.296 176.094 0.078 0.000 1.051 127 V CA 1.448 63.900 62.300 0.254 0.000 1.036 127 V CB -0.686 31.230 31.823 0.155 0.000 0.654 127 V HN 0.417 nan 8.190 nan 0.000 0.451 128 L N -0.056 121.178 121.223 0.019 0.000 2.083 128 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 128 L C 2.543 179.434 176.870 0.035 0.000 1.083 128 L CA 1.514 56.342 54.840 -0.020 0.000 0.752 128 L CB -0.617 41.372 42.059 -0.117 0.000 0.899 128 L HN 0.373 nan 8.230 nan 0.000 0.433 129 A N -1.714 121.148 122.820 0.070 0.000 2.123 129 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 129 A C 2.136 179.684 177.584 -0.061 0.000 1.152 129 A CA 0.509 52.626 52.037 0.133 0.000 0.728 129 A CB -0.755 18.311 19.000 0.110 0.000 0.814 129 A HN 0.459 nan 8.150 nan 0.000 0.464 130 H N 1.388 120.288 119.070 -0.284 0.000 2.292 130 H HA -0.145 4.411 4.556 -0.000 0.000 0.292 130 H C -0.759 174.263 175.328 -0.510 0.000 1.100 130 H CA 2.655 58.367 56.048 -0.561 0.000 1.238 130 H CB -0.803 28.477 29.762 -0.804 0.000 1.355 130 H HN 0.353 nan 8.280 nan 0.000 0.484 131 P HA -0.142 nan 4.420 nan 0.000 0.220 131 P C 1.254 178.169 177.300 -0.642 0.000 1.148 131 P CA 1.283 63.948 63.100 -0.725 0.000 0.803 131 P CB -0.477 30.772 31.700 -0.752 0.000 0.782 132 F N -0.895 118.936 119.950 -0.199 0.000 2.416 132 F HA 0.088 4.615 4.527 -0.000 0.000 0.296 132 F C 2.483 178.179 175.800 -0.174 0.000 1.099 132 F CA 0.470 58.384 58.000 -0.144 0.000 1.427 132 F CB -1.531 37.416 39.000 -0.088 0.000 1.079 132 F HN -0.229 nan 8.300 nan 0.000 0.536 133 L N 0.054 121.204 121.223 -0.121 0.000 2.072 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 133 L C 2.568 179.310 176.870 -0.213 0.000 1.079 133 L CA 1.313 56.063 54.840 -0.149 0.000 0.752 133 L CB -0.493 41.466 42.059 -0.167 0.000 0.906 133 L HN 0.072 nan 8.230 nan 0.000 0.436 134 K N 0.477 120.653 120.400 -0.373 0.000 2.025 134 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 134 K C 2.117 178.596 176.600 -0.202 0.000 1.049 134 K CA 1.261 57.342 56.287 -0.344 0.000 0.933 134 K CB -0.106 32.069 32.500 -0.540 0.000 0.714 134 K HN 0.224 nan 8.250 nan 0.000 0.438 135 A N 0.990 123.706 122.820 -0.174 0.000 2.019 135 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 135 A C 2.075 179.625 177.584 -0.056 0.000 1.164 135 A CA 2.073 54.058 52.037 -0.086 0.000 0.644 135 A CB -0.763 18.222 19.000 -0.025 0.000 0.805 135 A HN 0.586 nan 8.150 nan 0.000 0.449 136 S N -1.076 114.587 115.700 -0.061 0.000 2.447 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 136 S C 0.867 175.429 174.600 -0.064 0.000 1.006 136 S CA 1.232 59.398 58.200 -0.057 0.000 0.957 136 S CB -0.439 62.719 63.200 -0.069 0.000 0.773 136 S HN 0.656 nan 8.310 nan 0.000 0.507 137 E N -0.642 119.512 120.200 -0.076 0.000 3.975 137 E HA -0.247 4.103 4.350 -0.000 0.000 0.342 137 E C 0.431 176.993 176.600 -0.062 0.000 0.677 137 E CA 1.197 57.557 56.400 -0.067 0.000 1.238 137 E CB -1.143 28.525 29.700 -0.054 0.000 1.665 137 E HN 0.671 nan 8.360 nan 0.000 0.429 138 R N 0.408 120.868 120.500 -0.067 0.000 2.928 138 R HA 0.333 4.673 4.340 -0.000 0.000 0.248 138 R C -0.357 175.902 176.300 -0.068 0.000 1.796 138 R CA 0.358 56.420 56.100 -0.063 0.000 1.477 138 R CB 0.648 30.910 30.300 -0.063 0.000 1.484 138 R HN 0.090 nan 8.270 nan 0.000 0.623 139 G N 1.093 109.856 108.800 -0.061 0.000 2.412 139 G HA2 0.364 4.324 3.960 -0.000 0.000 0.318 139 G HA3 0.364 4.324 3.960 -0.000 0.000 0.318 139 G C -0.731 174.149 174.900 -0.033 0.000 1.146 139 G CA -0.364 44.704 45.100 -0.054 0.000 0.882 139 G HN 0.426 nan 8.290 nan 0.000 0.501 140 N N -0.290 118.387 118.700 -0.037 0.000 2.336 140 N HA 0.373 5.113 4.740 -0.000 0.000 0.290 140 N C -1.484 174.002 175.510 -0.039 0.000 1.058 140 N CA -0.310 52.717 53.050 -0.040 0.000 0.865 140 N CB 2.731 41.169 38.487 -0.081 0.000 1.581 140 N HN 0.201 nan 8.380 nan 0.000 0.480 141 V N 2.390 122.291 119.914 -0.022 0.000 2.444 141 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 141 V C -0.172 175.834 176.094 -0.147 0.000 1.022 141 V CA -0.692 61.548 62.300 -0.098 0.000 0.850 141 V CB 1.839 33.643 31.823 -0.033 0.000 0.992 141 V HN 0.315 nan 8.190 nan 0.000 0.426 142 V N 5.499 125.280 119.914 -0.221 0.000 2.409 142 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 142 V C -0.650 175.317 176.094 -0.212 0.000 1.020 142 V CA -0.523 61.697 62.300 -0.135 0.000 0.848 142 V CB 1.573 33.344 31.823 -0.087 0.000 0.990 142 V HN 0.651 nan 8.190 nan 0.000 0.430 143 F N 4.519 124.460 119.950 -0.015 0.000 2.404 143 F HA 0.555 5.082 4.527 -0.000 0.000 0.339 143 F C 0.269 176.064 175.800 -0.008 0.000 1.105 143 F CA -0.789 57.208 58.000 -0.005 0.000 1.087 143 F CB 1.454 40.449 39.000 -0.008 0.000 1.143 143 F HN 0.209 nan 8.300 nan 0.000 0.491 144 I N 2.804 123.484 120.570 0.183 0.000 2.291 144 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 144 I C 0.468 176.659 176.117 0.124 0.000 1.050 144 I CA 0.195 61.567 61.300 0.120 0.000 1.245 144 I CB 0.344 38.404 38.000 0.100 0.000 1.405 144 I HN 0.600 nan 8.210 nan 0.000 0.478 145 S N 4.535 120.288 115.700 0.088 0.000 2.389 145 S HA 0.618 5.088 4.470 -0.000 0.000 0.230 145 S C 0.199 174.859 174.600 0.100 0.000 1.197 145 S CA -0.114 58.122 58.200 0.061 0.000 1.092 145 S CB 0.943 64.153 63.200 0.017 0.000 1.050 145 S HN 0.699 nan 8.310 nan 0.000 0.466 146 S N -1.396 114.389 115.700 0.141 0.000 2.614 146 S HA 0.222 4.692 4.470 -0.000 0.000 0.280 146 S C 0.415 175.195 174.600 0.301 0.000 1.111 146 S CA -0.082 58.254 58.200 0.227 0.000 0.847 146 S CB 0.639 63.989 63.200 0.251 0.000 1.079 146 S HN 1.104 nan 8.310 nan 0.000 0.452 147 V N 1.852 121.937 119.914 0.284 0.000 2.594 147 V HA 0.076 4.195 4.120 -0.000 0.000 0.253 147 V C 2.231 178.389 176.094 0.108 0.000 1.069 147 V CA 2.370 64.753 62.300 0.138 0.000 1.082 147 V CB -1.153 30.682 31.823 0.020 0.000 0.680 147 V HN 0.814 nan 8.190 nan 0.000 0.469 148 S N 1.202 117.008 115.700 0.178 0.000 2.500 148 S HA 0.033 4.503 4.470 -0.000 0.000 0.239 148 S C 1.790 176.461 174.600 0.118 0.000 0.989 148 S CA 1.155 59.467 58.200 0.187 0.000 0.951 148 S CB -0.732 62.694 63.200 0.376 0.000 0.759 148 S HN 0.846 nan 8.310 nan 0.000 0.523 149 G N -0.716 108.139 108.800 0.091 0.000 2.880 149 G HA2 0.398 4.358 3.960 -0.000 0.000 0.209 149 G HA3 0.398 4.358 3.960 -0.000 0.000 0.209 149 G C 0.953 175.876 174.900 0.038 0.000 1.157 149 G CA 0.534 45.652 45.100 0.029 0.000 0.779 149 G HN 0.558 nan 8.290 nan 0.000 0.539 150 A N -0.715 122.135 122.820 0.051 0.000 2.242 150 A HA 0.672 4.992 4.320 -0.000 0.000 0.205 150 A C 0.413 177.989 177.584 -0.013 0.000 1.353 150 A CA 0.068 52.118 52.037 0.020 0.000 1.005 150 A CB 0.523 19.543 19.000 0.032 0.000 1.127 150 A HN 0.199 nan 8.150 nan 0.000 0.498 151 L N -0.537 120.680 121.223 -0.011 0.000 2.371 151 L HA 0.707 5.047 4.340 -0.000 0.000 0.262 151 L C 0.084 176.960 176.870 0.010 0.000 1.006 151 L CA -1.173 53.658 54.840 -0.015 0.000 0.818 151 L CB 2.030 44.065 42.059 -0.040 0.000 1.354 151 L HN 0.127 nan 8.230 nan 0.000 0.415 152 A N 1.863 124.685 122.820 0.003 0.000 2.492 152 A HA 0.549 4.869 4.320 -0.000 0.000 0.254 152 A C -0.483 177.112 177.584 0.017 0.000 1.091 152 A CA -0.021 52.022 52.037 0.009 0.000 0.768 152 A CB 0.107 19.102 19.000 -0.008 0.000 1.028 152 A HN 0.376 nan 8.150 nan 0.000 0.498 153 V N 5.177 125.114 119.914 0.038 0.000 2.686 153 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 153 V C -2.439 173.669 176.094 0.024 0.000 1.065 153 V CA -1.589 60.736 62.300 0.043 0.000 0.894 153 V CB 1.988 33.868 31.823 0.095 0.000 1.004 153 V HN 0.818 nan 8.190 nan 0.000 0.424 154 P HA 0.102 nan 4.420 nan 0.000 0.264 154 P C -0.479 176.785 177.300 -0.060 0.000 1.183 154 P CA 0.590 63.574 63.100 -0.193 0.000 0.763 154 P CB -0.081 31.469 31.700 -0.250 0.000 0.807 155 Y N 0.073 120.442 120.300 0.116 0.000 4.798 155 Y HA -0.225 4.325 4.550 -0.000 0.000 0.237 155 Y C 0.690 176.754 175.900 0.273 0.000 1.017 155 Y CA 0.977 59.204 58.100 0.211 0.000 2.010 155 Y CB -2.758 35.848 38.460 0.244 0.000 1.582 155 Y HN 0.516 nan 8.280 nan 0.000 0.621 156 E N -0.992 119.381 120.200 0.288 0.000 2.869 156 E HA 0.571 4.921 4.350 -0.000 0.000 0.207 156 E C 1.581 178.312 176.600 0.218 0.000 0.986 156 E CA 0.434 57.016 56.400 0.304 0.000 1.131 156 E CB 0.406 30.300 29.700 0.323 0.000 1.098 156 E HN 0.411 nan 8.360 nan 0.000 0.459 157 A N 0.583 123.474 122.820 0.119 0.000 1.858 157 A HA -0.124 4.195 4.320 -0.000 0.000 0.216 157 A C 2.231 179.807 177.584 -0.013 0.000 1.190 157 A CA 1.246 53.300 52.037 0.029 0.000 0.617 157 A CB -0.337 18.653 19.000 -0.016 0.000 0.827 157 A HN 0.168 nan 8.150 nan 0.000 0.443 158 V N -1.549 118.305 119.914 -0.101 0.000 2.488 158 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 158 V C 2.348 178.456 176.094 0.023 0.000 1.046 158 V CA 1.707 63.922 62.300 -0.142 0.000 1.053 158 V CB -1.123 30.387 31.823 -0.521 0.000 0.679 158 V HN 0.698 nan 8.190 nan 0.000 0.458 159 Y N 2.229 122.533 120.300 0.006 0.000 2.165 159 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 159 Y C 2.330 178.253 175.900 0.039 0.000 1.155 159 Y CA 1.874 60.006 58.100 0.053 0.000 1.164 159 Y CB -0.659 37.859 38.460 0.096 0.000 0.978 159 Y HN 0.201 nan 8.280 nan 0.000 0.513 160 G N -0.175 108.695 108.800 0.116 0.000 2.422 160 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 160 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 160 G C 1.770 176.621 174.900 -0.082 0.000 1.146 160 G CA 0.815 45.919 45.100 0.007 0.000 0.769 160 G HN 0.610 nan 8.290 nan 0.000 0.547 161 A N 0.945 123.722 122.820 -0.070 0.000 1.902 161 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 161 A C 2.664 180.148 177.584 -0.167 0.000 1.181 161 A CA 2.682 54.657 52.037 -0.104 0.000 0.623 161 A CB -1.131 17.826 19.000 -0.071 0.000 0.818 161 A HN 0.551 nan 8.150 nan 0.000 0.443 162 T N -2.363 112.094 114.554 -0.161 0.000 2.833 162 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 162 T C 1.739 176.342 174.700 -0.162 0.000 1.054 162 T CA 1.504 63.508 62.100 -0.160 0.000 1.135 162 T CB -0.192 68.625 68.868 -0.086 0.000 0.869 162 T HN 0.308 nan 8.240 nan 0.000 0.466 163 K N 1.091 121.363 120.400 -0.213 0.000 2.167 163 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 163 K C 2.633 179.154 176.600 -0.133 0.000 1.052 163 K CA 1.092 57.279 56.287 -0.166 0.000 0.956 163 K CB -1.008 31.365 32.500 -0.212 0.000 0.735 163 K HN 0.540 nan 8.250 nan 0.000 0.451 164 G N 1.277 109.989 108.800 -0.146 0.000 2.408 164 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 164 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 164 G C 1.685 176.464 174.900 -0.202 0.000 1.150 164 G CA 1.003 46.021 45.100 -0.136 0.000 0.776 164 G HN 0.347 nan 8.290 nan 0.000 0.542 165 A N 0.611 123.242 122.820 -0.315 0.000 1.898 165 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 165 A C 2.316 179.696 177.584 -0.340 0.000 1.181 165 A CA 1.774 53.503 52.037 -0.513 0.000 0.620 165 A CB -0.401 17.951 19.000 -1.079 0.000 0.819 165 A HN 0.402 nan 8.150 nan 0.000 0.442 166 M N -0.333 119.174 119.600 -0.156 0.000 2.108 166 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 166 M C 1.230 177.352 176.300 -0.297 0.000 1.066 166 M CA 2.401 57.658 55.300 -0.073 0.000 1.107 166 M CB -0.414 32.177 32.600 -0.015 0.000 1.356 166 M HN 0.320 nan 8.290 nan 0.000 0.406 167 D N 0.120 120.396 120.400 -0.206 0.000 2.123 167 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 167 D C 1.977 178.163 176.300 -0.190 0.000 0.992 167 D CA 1.346 55.237 54.000 -0.182 0.000 0.833 167 D CB -0.462 40.278 40.800 -0.099 0.000 0.954 167 D HN 0.414 nan 8.370 nan 0.000 0.455 168 Q N 0.254 119.944 119.800 -0.183 0.000 2.119 168 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 168 Q C 1.986 177.866 176.000 -0.200 0.000 0.972 168 Q CA 0.642 56.344 55.803 -0.169 0.000 0.847 168 Q CB -0.482 28.158 28.738 -0.164 0.000 0.903 168 Q HN 0.269 nan 8.270 nan 0.000 0.433 169 L N -0.195 120.880 121.223 -0.248 0.000 2.083 169 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 169 L C 1.927 178.581 176.870 -0.360 0.000 1.083 169 L CA 2.148 56.806 54.840 -0.303 0.000 0.752 169 L CB -0.935 40.941 42.059 -0.306 0.000 0.899 169 L HN 0.197 nan 8.230 nan 0.000 0.433 170 T N -0.361 113.930 114.554 -0.438 0.000 2.684 170 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 170 T C 1.980 176.603 174.700 -0.127 0.000 1.036 170 T CA 1.918 63.838 62.100 -0.300 0.000 1.148 170 T CB -0.243 68.479 68.868 -0.243 0.000 0.863 170 T HN 0.370 nan 8.240 nan 0.000 0.436 171 R N 0.063 120.500 120.500 -0.105 0.000 2.081 171 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 171 R C 2.797 179.123 176.300 0.043 0.000 1.131 171 R CA 1.450 57.544 56.100 -0.011 0.000 0.960 171 R CB -0.764 29.518 30.300 -0.029 0.000 0.856 171 R HN 0.387 nan 8.270 nan 0.000 0.436 172 C N 0.533 119.795 119.300 -0.063 0.000 2.457 172 C HA 0.029 4.489 4.460 -0.000 0.000 0.278 172 C C 2.533 177.466 174.990 -0.094 0.000 1.309 172 C CA 0.328 59.309 59.018 -0.062 0.000 1.735 172 C CB -0.746 26.913 27.740 -0.135 0.000 1.992 172 C HN 0.440 nan 8.230 nan 0.000 0.493 173 L N 1.054 122.128 121.223 -0.248 0.000 2.201 173 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 173 L C 2.837 179.540 176.870 -0.279 0.000 1.105 173 L CA 1.292 55.824 54.840 -0.513 0.000 0.775 173 L CB -0.690 40.944 42.059 -0.709 0.000 0.913 173 L HN 0.335 nan 8.230 nan 0.000 0.440 174 A N -0.237 122.526 122.820 -0.096 0.000 1.972 174 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 174 A C 1.971 179.458 177.584 -0.161 0.000 1.169 174 A CA 1.562 53.548 52.037 -0.085 0.000 0.635 174 A CB -0.559 18.394 19.000 -0.078 0.000 0.810 174 A HN 0.332 nan 8.150 nan 0.000 0.446 175 F N -0.409 119.502 119.950 -0.066 0.000 2.262 175 F HA 0.039 4.566 4.527 -0.000 0.000 0.292 175 F C 2.449 178.256 175.800 0.013 0.000 1.081 175 F CA 1.231 59.215 58.000 -0.027 0.000 1.355 175 F CB -0.103 38.871 39.000 -0.044 0.000 1.069 175 F HN 0.220 nan 8.300 nan 0.000 0.506 176 E N -0.962 119.321 120.200 0.139 0.000 2.150 176 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 176 E C 1.127 177.967 176.600 0.399 0.000 0.985 176 E CA 1.029 57.528 56.400 0.165 0.000 0.814 176 E CB -0.180 29.531 29.700 0.019 0.000 0.752 176 E HN 0.429 nan 8.360 nan 0.000 0.466 177 W N -0.373 120.962 121.300 0.058 0.000 3.132 177 W HA 0.428 5.088 4.660 -0.000 0.000 0.364 177 W C 1.736 178.275 176.519 0.034 0.000 1.129 177 W CA -0.673 56.721 57.345 0.081 0.000 1.815 177 W CB -0.564 28.973 29.460 0.127 0.000 1.099 177 W HN 0.025 nan 8.180 nan 0.000 0.605 178 A N 1.752 124.677 122.820 0.175 0.000 1.883 178 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 178 A C 2.072 179.689 177.584 0.055 0.000 1.186 178 A CA 2.356 54.419 52.037 0.044 0.000 0.624 178 A CB -0.581 18.372 19.000 -0.078 0.000 0.822 178 A HN 0.395 nan 8.150 nan 0.000 0.444 179 K N -0.756 119.691 120.400 0.077 0.000 2.362 179 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 179 K C 0.136 176.761 176.600 0.041 0.000 1.046 179 K CA 1.422 57.742 56.287 0.054 0.000 0.952 179 K CB -0.191 32.346 32.500 0.061 0.000 0.753 179 K HN 0.263 nan 8.250 nan 0.000 0.466 180 D N 1.165 121.604 120.400 0.064 0.000 2.328 180 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 180 D C -0.508 175.778 176.300 -0.024 0.000 1.066 180 D CA 0.140 54.141 54.000 0.001 0.000 0.861 180 D CB -0.134 40.658 40.800 -0.013 0.000 0.912 180 D HN 0.295 nan 8.370 nan 0.000 0.521 181 N N -0.195 118.508 118.700 0.006 0.000 2.776 181 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 181 N C -0.892 174.616 175.510 -0.003 0.000 1.111 181 N CA 0.273 53.318 53.050 -0.009 0.000 0.711 181 N CB -0.994 37.474 38.487 -0.032 0.000 1.065 181 N HN 0.282 nan 8.380 nan 0.000 0.556 182 I N 0.646 121.245 120.570 0.048 0.000 2.378 182 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 182 I C 0.442 176.611 176.117 0.086 0.000 0.992 182 I CA -0.600 60.751 61.300 0.085 0.000 1.154 182 I CB 1.503 39.623 38.000 0.200 0.000 1.315 182 I HN -0.009 nan 8.210 nan 0.000 0.448 183 R N 4.716 125.237 120.500 0.034 0.000 2.428 183 R HA 0.754 5.094 4.340 -0.000 0.000 0.294 183 R C -1.226 175.092 176.300 0.030 0.000 1.000 183 R CA -0.810 55.289 56.100 -0.002 0.000 0.960 183 R CB 2.229 32.500 30.300 -0.050 0.000 1.076 183 R HN 0.334 nan 8.270 nan 0.000 0.475 184 V N 2.763 122.690 119.914 0.022 0.000 2.525 184 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 184 V C -0.759 175.368 176.094 0.054 0.000 1.034 184 V CA -0.897 61.443 62.300 0.066 0.000 0.863 184 V CB 1.797 33.672 31.823 0.087 0.000 0.999 184 V HN 0.861 nan 8.190 nan 0.000 0.423 185 N N 1.612 120.361 118.700 0.080 0.000 2.647 185 N HA 0.844 5.584 4.740 -0.000 0.000 0.266 185 N C -0.390 175.192 175.510 0.120 0.000 1.373 185 N CA -0.576 52.510 53.050 0.059 0.000 0.807 185 N CB 2.248 40.739 38.487 0.007 0.000 1.513 185 N HN 0.882 nan 8.380 nan 0.000 0.505 186 G N -0.438 108.392 108.800 0.051 0.000 2.524 186 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 186 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 186 G C -1.493 173.378 174.900 -0.048 0.000 1.279 186 G CA -0.378 44.752 45.100 0.050 0.000 0.974 186 G HN 0.334 nan 8.290 nan 0.000 0.484 187 V N 0.730 120.625 119.914 -0.031 0.000 2.444 187 V HA 0.720 4.840 4.120 -0.000 0.000 0.294 187 V C 0.528 176.580 176.094 -0.070 0.000 1.022 187 V CA -0.538 61.720 62.300 -0.071 0.000 0.850 187 V CB 1.791 33.607 31.823 -0.012 0.000 0.992 187 V HN 0.999 nan 8.190 nan 0.000 0.426 188 G N 6.029 114.725 108.800 -0.172 0.000 2.468 188 G HA2 0.661 4.621 3.960 -0.000 0.000 0.320 188 G HA3 0.661 4.621 3.960 -0.000 0.000 0.320 188 G C -2.943 172.065 174.900 0.180 0.000 1.137 188 G CA -1.411 43.688 45.100 -0.003 0.000 0.984 188 G HN 0.484 nan 8.290 nan 0.000 0.462 189 P HA 0.259 nan 4.420 nan 0.000 0.277 189 P C 0.845 178.257 177.300 0.186 0.000 1.240 189 P CA -0.124 63.073 63.100 0.160 0.000 0.798 189 P CB 1.896 33.676 31.700 0.133 0.000 0.979 190 G N 0.792 109.681 108.800 0.149 0.000 3.142 190 G HA2 0.242 4.202 3.960 -0.000 0.000 0.178 190 G HA3 0.242 4.202 3.960 -0.000 0.000 0.178 190 G C -0.665 174.300 174.900 0.108 0.000 1.941 190 G CA -0.140 45.033 45.100 0.121 0.000 0.902 190 G HN 0.412 nan 8.290 nan 0.000 0.517 191 V N 1.881 121.844 119.914 0.083 0.000 2.347 191 V HA 0.417 4.537 4.120 -0.000 0.000 0.280 191 V C -0.645 175.491 176.094 0.071 0.000 1.021 191 V CA -0.474 61.871 62.300 0.075 0.000 0.847 191 V CB 1.199 33.056 31.823 0.056 0.000 0.990 191 V HN 0.267 nan 8.190 nan 0.000 0.444 192 I N 3.711 124.328 120.570 0.078 0.000 2.433 192 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 192 I C 0.675 176.830 176.117 0.065 0.000 1.001 192 I CA -0.672 60.672 61.300 0.073 0.000 1.119 192 I CB 1.820 39.871 38.000 0.084 0.000 1.289 192 I HN 0.652 nan 8.210 nan 0.000 0.438 193 A N 5.531 128.383 122.820 0.054 0.000 2.489 193 A HA 0.452 4.772 4.320 -0.000 0.000 0.289 193 A C 0.605 178.216 177.584 0.045 0.000 1.216 193 A CA 0.177 52.240 52.037 0.044 0.000 0.883 193 A CB -0.706 18.315 19.000 0.035 0.000 1.110 193 A HN 0.855 nan 8.150 nan 0.000 0.523 194 T N -1.604 112.978 114.554 0.047 0.000 2.838 194 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 194 T C 1.269 175.990 174.700 0.035 0.000 1.113 194 T CA 0.104 62.230 62.100 0.045 0.000 1.008 194 T CB 0.908 69.816 68.868 0.066 0.000 1.259 194 T HN 0.996 nan 8.240 nan 0.000 0.520 195 S N 0.484 116.200 115.700 0.028 0.000 2.383 195 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 195 S C 2.031 176.652 174.600 0.036 0.000 1.030 195 S CA 1.279 59.492 58.200 0.021 0.000 1.002 195 S CB -1.078 62.130 63.200 0.014 0.000 0.829 195 S HN 0.695 nan 8.310 nan 0.000 0.467 196 L N 1.131 122.383 121.223 0.049 0.000 2.042 196 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 196 L C 2.425 179.341 176.870 0.077 0.000 1.076 196 L CA 1.476 56.352 54.840 0.061 0.000 0.749 196 L CB -0.323 41.776 42.059 0.066 0.000 0.893 196 L HN 0.255 nan 8.230 nan 0.000 0.432 197 V N -0.467 119.487 119.914 0.066 0.000 2.453 197 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 197 V C 2.518 178.636 176.094 0.040 0.000 1.048 197 V CA 1.580 63.914 62.300 0.058 0.000 1.049 197 V CB -0.398 31.455 31.823 0.050 0.000 0.672 197 V HN 0.452 nan 8.190 nan 0.000 0.457 198 E N 0.923 121.142 120.200 0.032 0.000 2.110 198 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 198 E C 2.150 178.762 176.600 0.021 0.000 0.988 198 E CA 2.024 58.436 56.400 0.020 0.000 0.804 198 E CB -0.415 29.292 29.700 0.012 0.000 0.745 198 E HN 0.738 nan 8.360 nan 0.000 0.458 199 M N -1.721 117.900 119.600 0.034 0.000 2.254 199 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 199 M C 1.929 178.259 176.300 0.049 0.000 1.066 199 M CA 1.823 57.145 55.300 0.038 0.000 1.123 199 M CB -0.488 32.139 32.600 0.045 0.000 1.388 199 M HN -0.195 nan 8.290 nan 0.000 0.425 200 T N 3.015 117.609 114.554 0.067 0.000 2.674 200 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 200 T C 1.783 176.461 174.700 -0.036 0.000 1.039 200 T CA 2.053 64.174 62.100 0.035 0.000 1.150 200 T CB -0.719 68.168 68.868 0.031 0.000 0.864 200 T HN 0.719 nan 8.240 nan 0.000 0.427 201 I N -0.043 120.515 120.570 -0.020 0.000 3.164 201 I HA -0.065 4.105 4.170 -0.000 0.000 0.278 201 I C 2.141 178.245 176.117 -0.023 0.000 1.320 201 I CA 0.855 62.139 61.300 -0.027 0.000 1.422 201 I CB -0.467 37.526 38.000 -0.012 0.000 1.066 201 I HN 0.009 nan 8.210 nan 0.000 0.503 202 Q N 1.566 121.356 119.800 -0.017 0.000 2.119 202 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 202 Q C 0.598 176.583 176.000 -0.025 0.000 0.972 202 Q CA 1.244 57.038 55.803 -0.014 0.000 0.847 202 Q CB -0.491 28.244 28.738 -0.005 0.000 0.903 202 Q HN 0.617 nan 8.270 nan 0.000 0.433 203 D N 0.635 121.010 120.400 -0.041 0.000 2.317 203 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 203 D C -1.665 174.604 176.300 -0.051 0.000 1.174 203 D CA -2.090 51.877 54.000 -0.055 0.000 0.866 203 D CB 1.294 42.038 40.800 -0.093 0.000 1.127 203 D HN -0.072 nan 8.370 nan 0.000 0.467 204 P HA -0.190 nan 4.420 nan 0.000 0.216 204 P C 1.071 178.357 177.300 -0.022 0.000 1.150 204 P CA 1.060 64.146 63.100 -0.024 0.000 0.843 204 P CB 0.402 32.093 31.700 -0.015 0.000 0.787 205 E N -0.518 119.667 120.200 -0.024 0.000 2.072 205 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 205 E C 2.144 178.734 176.600 -0.016 0.000 0.982 205 E CA 0.699 57.097 56.400 -0.003 0.000 0.803 205 E CB -0.136 29.577 29.700 0.022 0.000 0.755 205 E HN 0.018 nan 8.360 nan 0.000 0.453 206 Q N 0.750 120.505 119.800 -0.075 0.000 2.224 206 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 206 Q C 1.910 177.853 176.000 -0.095 0.000 0.970 206 Q CA 1.099 56.820 55.803 -0.137 0.000 0.865 206 Q CB -0.122 28.444 28.738 -0.286 0.000 0.922 206 Q HN 0.246 nan 8.270 nan 0.000 0.445 207 K N 0.996 121.358 120.400 -0.063 0.000 2.057 207 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 207 K C 1.874 178.459 176.600 -0.024 0.000 1.050 207 K CA 1.546 57.809 56.287 -0.039 0.000 0.935 207 K CB 0.018 32.502 32.500 -0.027 0.000 0.715 207 K HN 0.209 nan 8.250 nan 0.000 0.439 208 E N 0.133 120.322 120.200 -0.018 0.000 2.106 208 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 208 E C 1.526 178.123 176.600 -0.006 0.000 0.984 208 E CA 1.237 57.633 56.400 -0.007 0.000 0.806 208 E CB -0.069 29.631 29.700 -0.001 0.000 0.750 208 E HN 0.252 nan 8.360 nan 0.000 0.458 209 N N 0.556 119.250 118.700 -0.009 0.000 2.188 209 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 209 N C 1.770 177.273 175.510 -0.011 0.000 1.018 209 N CA 0.878 53.924 53.050 -0.007 0.000 0.858 209 N CB -0.254 38.232 38.487 -0.001 0.000 0.989 209 N HN 0.235 nan 8.380 nan 0.000 0.426 210 L N 1.063 122.274 121.223 -0.021 0.000 2.109 210 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 210 L C 1.505 178.376 176.870 0.002 0.000 1.086 210 L CA 1.384 56.218 54.840 -0.010 0.000 0.760 210 L CB -0.431 41.617 42.059 -0.017 0.000 0.910 210 L HN 0.150 nan 8.230 nan 0.000 0.437 211 N N -1.029 117.671 118.700 -0.000 0.000 2.223 211 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 211 N C 1.645 177.161 175.510 0.009 0.000 1.016 211 N CA 0.933 53.986 53.050 0.005 0.000 0.863 211 N CB 0.027 38.516 38.487 0.003 0.000 0.983 211 N HN 0.325 nan 8.380 nan 0.000 0.429 212 K N 0.797 121.201 120.400 0.007 0.000 2.026 212 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 212 K C 1.977 178.586 176.600 0.015 0.000 1.048 212 K CA 0.826 57.118 56.287 0.010 0.000 0.929 212 K CB -0.190 32.313 32.500 0.005 0.000 0.713 212 K HN 0.195 nan 8.250 nan 0.000 0.439 213 L N 0.822 122.054 121.223 0.015 0.000 2.012 213 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 213 L C 2.430 179.313 176.870 0.022 0.000 1.073 213 L CA 1.325 56.177 54.840 0.020 0.000 0.748 213 L CB -0.478 41.596 42.059 0.024 0.000 0.891 213 L HN 0.187 nan 8.230 nan 0.000 0.431 214 I N -0.218 120.365 120.570 0.021 0.000 2.286 214 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 214 I C 1.914 178.044 176.117 0.022 0.000 1.115 214 I CA 1.177 62.490 61.300 0.021 0.000 1.392 214 I CB -0.325 37.687 38.000 0.019 0.000 1.065 214 I HN 0.246 nan 8.210 nan 0.000 0.418 215 D N 0.553 120.967 120.400 0.023 0.000 2.269 215 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 215 D C 1.992 178.316 176.300 0.040 0.000 0.963 215 D CA 0.894 54.911 54.000 0.030 0.000 0.864 215 D CB -0.091 40.725 40.800 0.027 0.000 0.936 215 D HN 0.236 nan 8.370 nan 0.000 0.505 216 R N -0.718 119.803 120.500 0.036 0.000 2.320 216 R HA 0.182 4.522 4.340 -0.000 0.000 0.211 216 R C 0.046 176.364 176.300 0.031 0.000 0.931 216 R CA -0.205 55.922 56.100 0.045 0.000 1.071 216 R CB 0.161 30.481 30.300 0.035 0.000 1.025 216 R HN 0.042 nan 8.270 nan 0.000 0.495 217 C N 0.024 119.336 119.300 0.020 0.000 2.463 217 C HA 0.368 4.828 4.460 -0.000 0.000 0.380 217 C C 1.914 176.894 174.990 -0.016 0.000 1.264 217 C CA -0.470 58.550 59.018 0.003 0.000 2.161 217 C CB 1.165 28.910 27.740 0.009 0.000 2.515 217 C HN 0.568 nan 8.230 nan 0.000 0.565 218 A N 2.978 125.768 122.820 -0.049 0.000 1.930 218 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 218 A C 1.765 179.316 177.584 -0.055 0.000 1.175 218 A CA 1.345 53.325 52.037 -0.094 0.000 0.627 218 A CB -0.299 18.622 19.000 -0.132 0.000 0.815 218 A HN 0.881 nan 8.150 nan 0.000 0.443 219 L N -2.027 119.178 121.223 -0.030 0.000 2.492 219 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 219 L C 0.553 177.422 176.870 -0.002 0.000 1.132 219 L CA 0.010 54.841 54.840 -0.014 0.000 0.850 219 L CB -0.234 41.822 42.059 -0.005 0.000 0.966 219 L HN 0.347 nan 8.230 nan 0.000 0.454 220 R N 1.495 121.996 120.500 0.002 0.000 3.251 220 R HA -0.208 4.132 4.340 -0.000 0.000 0.249 220 R C -0.378 175.930 176.300 0.014 0.000 0.949 220 R CA 0.539 56.646 56.100 0.011 0.000 0.645 220 R CB -1.362 28.947 30.300 0.014 0.000 1.065 220 R HN 0.582 nan 8.270 nan 0.000 0.452 221 R N -1.643 118.866 120.500 0.016 0.000 2.709 221 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 221 R C -0.867 175.447 176.300 0.024 0.000 1.038 221 R CA -1.173 54.938 56.100 0.018 0.000 0.872 221 R CB 0.794 31.104 30.300 0.017 0.000 1.259 221 R HN -0.023 nan 8.270 nan 0.000 0.473 222 M N 1.247 120.863 119.600 0.027 0.000 2.241 222 M HA 0.330 4.810 4.480 -0.000 0.000 0.335 222 M C 0.775 177.097 176.300 0.037 0.000 1.122 222 M CA 0.174 55.494 55.300 0.034 0.000 1.164 222 M CB 1.174 33.794 32.600 0.034 0.000 1.459 222 M HN 0.875 nan 8.290 nan 0.000 0.461 223 G N 1.260 110.087 108.800 0.045 0.000 2.528 223 G HA2 0.418 4.378 3.960 -0.000 0.000 0.289 223 G HA3 0.418 4.378 3.960 -0.000 0.000 0.289 223 G C -0.962 173.968 174.900 0.051 0.000 1.192 223 G CA -0.553 44.576 45.100 0.048 0.000 0.921 223 G HN 0.722 nan 8.290 nan 0.000 0.512 224 E N 0.370 120.602 120.200 0.054 0.000 2.212 224 E HA 0.236 4.586 4.350 -0.000 0.000 0.270 224 E C -1.594 175.049 176.600 0.072 0.000 0.956 224 E CA -1.741 54.695 56.400 0.060 0.000 0.825 224 E CB 2.587 32.322 29.700 0.058 0.000 1.167 224 E HN 0.113 nan 8.360 nan 0.000 0.400 225 P HA -0.292 nan 4.420 nan 0.000 0.216 225 P C 0.990 178.348 177.300 0.097 0.000 1.154 225 P CA 1.805 64.966 63.100 0.101 0.000 0.865 225 P CB 0.094 31.871 31.700 0.129 0.000 0.789 226 K N 0.009 120.467 120.400 0.097 0.000 2.211 226 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 226 K C 1.728 178.369 176.600 0.068 0.000 1.050 226 K CA 1.335 57.674 56.287 0.087 0.000 0.945 226 K CB -0.542 32.014 32.500 0.094 0.000 0.732 226 K HN 0.140 nan 8.250 nan 0.000 0.451 227 E N 0.720 120.958 120.200 0.063 0.000 2.208 227 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 227 E C 1.894 178.524 176.600 0.051 0.000 0.988 227 E CA 0.397 56.829 56.400 0.052 0.000 0.828 227 E CB 0.076 29.806 29.700 0.049 0.000 0.763 227 E HN 0.233 nan 8.360 nan 0.000 0.478 228 L N 0.526 121.784 121.223 0.058 0.000 2.127 228 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 228 L C 2.229 179.125 176.870 0.042 0.000 1.080 228 L CA 1.489 56.362 54.840 0.055 0.000 0.768 228 L CB -0.890 41.210 42.059 0.068 0.000 0.924 228 L HN 0.014 nan 8.230 nan 0.000 0.444 229 A N 0.171 123.017 122.820 0.044 0.000 1.978 229 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 229 A C 2.471 180.058 177.584 0.005 0.000 1.170 229 A CA 1.736 53.786 52.037 0.021 0.000 0.636 229 A CB -0.749 18.268 19.000 0.028 0.000 0.810 229 A HN 0.548 nan 8.150 nan 0.000 0.448 230 A N -0.928 121.908 122.820 0.027 0.000 1.908 230 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 230 A C 2.167 179.767 177.584 0.027 0.000 1.181 230 A CA 2.340 54.398 52.037 0.036 0.000 0.627 230 A CB -0.465 18.567 19.000 0.053 0.000 0.818 230 A HN 0.590 nan 8.150 nan 0.000 0.445 231 M N -0.313 119.304 119.600 0.029 0.000 2.132 231 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 231 M C 1.853 178.170 176.300 0.028 0.000 1.065 231 M CA 1.632 56.962 55.300 0.049 0.000 1.122 231 M CB -0.486 32.136 32.600 0.037 0.000 1.365 231 M HN 0.103 nan 8.290 nan 0.000 0.411 232 V N 0.549 120.451 119.914 -0.020 0.000 2.343 232 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 232 V C 2.596 178.596 176.094 -0.158 0.000 1.051 232 V CA 1.791 64.052 62.300 -0.065 0.000 1.036 232 V CB -1.807 29.984 31.823 -0.053 0.000 0.654 232 V HN 0.624 nan 8.190 nan 0.000 0.451 233 A N -0.210 122.492 122.820 -0.196 0.000 1.877 233 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 233 A C 2.122 179.167 177.584 -0.898 0.000 1.186 233 A CA 2.052 53.846 52.037 -0.404 0.000 0.620 233 A CB -0.751 18.086 19.000 -0.272 0.000 0.822 233 A HN 0.533 nan 8.150 nan 0.000 0.443 234 F N 0.818 120.291 119.950 -0.795 0.000 2.095 234 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 234 F C 1.833 177.352 175.800 -0.469 0.000 1.104 234 F CA 1.860 59.396 58.000 -0.774 0.000 1.232 234 F CB -0.411 38.478 39.000 -0.186 0.000 0.987 234 F HN 0.137 nan 8.300 nan 0.000 0.475 235 L N -0.636 120.344 121.223 -0.405 0.000 2.261 235 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 235 L C 2.311 178.952 176.870 -0.382 0.000 1.114 235 L CA 1.008 55.622 54.840 -0.377 0.000 0.777 235 L CB -0.916 41.067 42.059 -0.126 0.000 0.910 235 L HN 0.333 nan 8.230 nan 0.000 0.440 236 C N -1.395 117.671 119.300 -0.390 0.000 2.563 236 C HA 0.095 4.555 4.460 -0.000 0.000 0.268 236 C C 1.224 176.124 174.990 -0.149 0.000 1.365 236 C CA -1.039 57.831 59.018 -0.246 0.000 1.754 236 C CB -0.721 26.900 27.740 -0.199 0.000 1.932 236 C HN 0.121 nan 8.230 nan 0.000 0.536 237 F N 2.194 121.957 119.950 -0.313 0.000 2.553 237 F HA 0.210 4.737 4.527 -0.000 0.000 0.356 237 F C -1.073 174.503 175.800 -0.373 0.000 1.142 237 F CA -2.222 55.580 58.000 -0.330 0.000 1.322 237 F CB -0.528 38.218 39.000 -0.422 0.000 1.126 237 F HN 0.012 nan 8.300 nan 0.000 0.599 238 P HA -0.101 nan 4.420 nan 0.000 0.222 238 P C 1.166 178.318 177.300 -0.245 0.000 1.147 238 P CA 1.661 64.662 63.100 -0.164 0.000 0.790 238 P CB 0.039 31.650 31.700 -0.149 0.000 0.780 239 A N 0.361 122.950 122.820 -0.386 0.000 2.019 239 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 239 A C 1.973 179.335 177.584 -0.370 0.000 1.164 239 A CA 1.572 53.311 52.037 -0.496 0.000 0.644 239 A CB -1.270 17.120 19.000 -1.016 0.000 0.805 239 A HN 0.218 nan 8.150 nan 0.000 0.449 240 A N 0.416 122.946 122.820 -0.484 0.000 2.579 240 A HA 0.382 4.702 4.320 -0.000 0.000 0.273 240 A C 1.700 179.167 177.584 -0.195 0.000 1.363 240 A CA 0.687 52.461 52.037 -0.439 0.000 0.953 240 A CB -0.885 17.597 19.000 -0.863 0.000 1.034 240 A HN 0.726 nan 8.150 nan 0.000 0.536 241 S N -1.454 114.174 115.700 -0.120 0.000 2.469 241 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 241 S C 1.279 175.920 174.600 0.069 0.000 0.998 241 S CA 1.127 59.302 58.200 -0.042 0.000 0.957 241 S CB -0.501 62.678 63.200 -0.036 0.000 0.764 241 S HN 0.614 nan 8.310 nan 0.000 0.514 242 Y N 1.743 122.002 120.300 -0.069 0.000 2.458 242 Y HA 0.457 5.006 4.550 -0.000 0.000 0.256 242 Y C 0.019 175.899 175.900 -0.032 0.000 1.159 242 Y CA -1.230 56.844 58.100 -0.042 0.000 1.261 242 Y CB 0.388 38.837 38.460 -0.018 0.000 1.119 242 Y HN 0.057 nan 8.280 nan 0.000 0.524 243 V N 0.944 120.835 119.914 -0.039 0.000 2.364 243 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 243 V C 0.119 176.147 176.094 -0.109 0.000 1.036 243 V CA -0.141 62.118 62.300 -0.068 0.000 0.880 243 V CB 1.016 32.847 31.823 0.012 0.000 0.991 243 V HN 0.164 nan 8.190 nan 0.000 0.460 244 T N 2.862 117.332 114.554 -0.141 0.000 2.957 244 T HA 0.576 4.926 4.350 -0.000 0.000 0.336 244 T C 0.490 175.123 174.700 -0.111 0.000 1.462 244 T CA 0.630 62.653 62.100 -0.128 0.000 1.073 244 T CB 1.414 70.176 68.868 -0.176 0.000 1.319 244 T HN 1.521 nan 8.240 nan 0.000 0.485 245 G N 2.456 111.219 108.800 -0.062 0.000 2.148 245 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.254 245 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.254 245 G C -0.032 174.865 174.900 -0.004 0.000 0.981 245 G CA 0.231 45.324 45.100 -0.011 0.000 0.670 245 G HN 0.710 nan 8.290 nan 0.000 0.528 246 Q N -0.290 119.498 119.800 -0.019 0.000 2.235 246 Q HA 0.624 4.964 4.340 -0.000 0.000 0.256 246 Q C 0.099 176.071 176.000 -0.047 0.000 0.951 246 Q CA -0.502 55.288 55.803 -0.021 0.000 0.890 246 Q CB 1.684 30.414 28.738 -0.013 0.000 1.279 246 Q HN 0.299 nan 8.270 nan 0.000 0.444 247 I N 3.647 124.167 120.570 -0.084 0.000 2.390 247 I HA 0.398 4.568 4.170 -0.000 0.000 0.283 247 I C -0.105 175.824 176.117 -0.312 0.000 1.016 247 I CA -0.481 60.700 61.300 -0.199 0.000 1.151 247 I CB 0.658 38.532 38.000 -0.209 0.000 1.293 247 I HN 0.458 nan 8.210 nan 0.000 0.458 248 I N 6.421 126.814 120.570 -0.294 0.000 2.359 248 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 248 I C -0.677 175.233 176.117 -0.346 0.000 0.987 248 I CA -0.684 60.479 61.300 -0.228 0.000 1.225 248 I CB 1.188 39.151 38.000 -0.061 0.000 1.366 248 I HN 0.295 nan 8.210 nan 0.000 0.466 249 Y N 4.838 125.158 120.300 0.033 0.000 2.320 249 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 249 Y C 0.054 175.972 175.900 0.030 0.000 1.055 249 Y CA -0.802 57.319 58.100 0.035 0.000 1.143 249 Y CB 1.495 39.973 38.460 0.031 0.000 1.193 249 Y HN 0.161 nan 8.280 nan 0.000 0.477 250 V N 4.055 124.069 119.914 0.167 0.000 2.250 250 V HA 0.187 4.307 4.120 -0.000 0.000 0.268 250 V C -0.639 175.527 176.094 0.121 0.000 1.043 250 V CA -0.529 61.836 62.300 0.108 0.000 0.814 250 V CB 0.494 32.362 31.823 0.074 0.000 1.072 250 V HN 0.919 nan 8.190 nan 0.000 0.451 251 D N 1.909 122.375 120.400 0.111 0.000 2.594 251 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 251 D C 1.254 177.583 176.300 0.048 0.000 1.393 251 D CA 0.294 54.347 54.000 0.087 0.000 0.797 251 D CB 0.413 41.270 40.800 0.094 0.000 1.110 251 D HN 0.612 nan 8.370 nan 0.000 0.495 252 G N 0.340 109.163 108.800 0.038 0.000 2.203 252 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.263 252 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.263 252 G C 1.257 176.155 174.900 -0.003 0.000 1.012 252 G CA 0.752 45.862 45.100 0.016 0.000 0.749 252 G HN 1.481 nan 8.290 nan 0.000 0.512 253 G N -1.802 106.998 108.800 0.000 0.000 2.175 253 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 253 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 253 G C 1.186 176.069 174.900 -0.028 0.000 0.982 253 G CA 1.017 46.104 45.100 -0.023 0.000 0.641 253 G HN 1.552 nan 8.290 nan 0.000 0.527 254 L N 0.401 121.614 121.223 -0.016 0.000 2.043 254 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 254 L C 2.788 179.625 176.870 -0.055 0.000 1.075 254 L CA 2.969 57.795 54.840 -0.023 0.000 0.752 254 L CB -0.320 41.733 42.059 -0.009 0.000 0.891 254 L HN 0.350 nan 8.230 nan 0.000 0.432 255 M N -1.126 118.414 119.600 -0.100 0.000 2.374 255 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 255 M C 2.098 178.342 176.300 -0.094 0.000 1.067 255 M CA 1.424 56.622 55.300 -0.171 0.000 1.103 255 M CB -1.388 31.006 32.600 -0.343 0.000 1.402 255 M HN 0.465 nan 8.290 nan 0.000 0.444 256 A N -0.237 122.552 122.820 -0.051 0.000 2.218 256 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 256 A C 0.892 178.476 177.584 0.001 0.000 1.168 256 A CA 0.065 52.087 52.037 -0.024 0.000 0.804 256 A CB -0.506 18.480 19.000 -0.024 0.000 0.834 256 A HN 0.409 nan 8.150 nan 0.000 0.482 257 N N -1.260 117.444 118.700 0.006 0.000 2.518 257 N HA 0.316 5.056 4.740 -0.000 0.000 0.283 257 N C 0.331 175.879 175.510 0.064 0.000 1.119 257 N CA 0.005 53.093 53.050 0.062 0.000 0.983 257 N CB 1.289 39.815 38.487 0.064 0.000 1.139 257 N HN 0.187 nan 8.380 nan 0.000 0.465 258 C N 1.018 120.382 119.300 0.106 0.000 2.845 258 C HA 0.542 5.002 4.460 -0.000 0.000 0.393 258 C C 1.624 176.645 174.990 0.052 0.000 1.712 258 C CA 0.642 59.696 59.018 0.059 0.000 2.337 258 C CB -0.137 27.629 27.740 0.043 0.000 2.312 258 C HN 0.735 nan 8.230 nan 0.000 0.623 259 G N -0.351 108.479 108.800 0.050 0.000 3.324 259 G HA2 0.343 4.303 3.960 -0.000 0.000 0.251 259 G HA3 0.343 4.303 3.960 -0.000 0.000 0.251 259 G C 0.169 175.014 174.900 -0.092 0.000 1.072 259 G CA 0.040 45.116 45.100 -0.040 0.000 0.787 259 G HN 0.389 nan 8.290 nan 0.000 0.537 260 F N 0.000 119.946 119.950 -0.007 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 260 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574