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 3o1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVRDLV VGEGAPKIIV SLMGKTITDV KSEALAYREA DFDILEWRVD DATA SEQUENCE HFANVTTAES VLEAAGAIRE IITDKPLLFT FRSAKEGGEQ ALTTGQYIDL DATA SEQUENCE NRAAVDSGLV DMIDLELFTG DDEVKATVGY AHQHNVAVIM SNHDFHKTPA DATA SEQUENCE AEEIVQRLRK MQELGADIPK IAVMPQTKAD VLTLLTATVE MQERYADRPI DATA SEQUENCE ITMSMSKTGV ISRLAGEVFG SAATFGAVKK ASAPGAISVA DLRTVLTILH DATA SEQUENCE QA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.763 122.169 120.400 0.010 0.000 2.218 2 K HA 0.614 4.936 4.320 0.004 0.000 0.276 2 K C 0.123 176.727 176.600 0.006 0.000 1.022 2 K CA 0.060 56.349 56.287 0.004 0.000 0.946 2 K CB 1.060 33.560 32.500 0.002 0.000 1.000 2 K HN 0.772 nan 8.250 nan 0.000 0.468 3 T N -1.250 113.304 114.554 0.001 0.000 2.948 3 T HA 0.507 4.859 4.350 0.004 0.000 0.285 3 T C -0.480 174.220 174.700 -0.001 0.000 1.019 3 T CA -0.935 61.166 62.100 0.002 0.000 1.013 3 T CB 1.512 70.379 68.868 -0.000 0.000 1.117 3 T HN 0.176 nan 8.240 nan 0.000 0.533 4 V N 1.675 121.590 119.914 0.002 0.000 2.407 4 V HA 0.468 4.591 4.120 0.004 0.000 0.291 4 V C -0.106 175.989 176.094 0.003 0.000 1.018 4 V CA -0.699 61.603 62.300 0.003 0.000 0.842 4 V CB 1.451 33.284 31.823 0.016 0.000 0.996 4 V HN 1.139 nan 8.190 nan 0.000 0.426 5 T N 4.858 119.411 114.554 -0.002 0.000 2.758 5 T HA 0.588 4.941 4.350 0.004 0.000 0.285 5 T C -0.282 174.420 174.700 0.004 0.000 0.981 5 T CA -0.422 61.677 62.100 -0.002 0.000 0.965 5 T CB 1.351 70.216 68.868 -0.007 0.000 0.927 5 T HN 0.647 nan 8.240 nan 0.000 0.448 6 V N 2.747 122.666 119.914 0.008 0.000 2.482 6 V HA 0.701 4.824 4.120 0.004 0.000 0.295 6 V C 0.504 176.605 176.094 0.011 0.000 1.026 6 V CA -1.099 61.211 62.300 0.017 0.000 0.856 6 V CB 1.278 33.119 31.823 0.030 0.000 1.001 6 V HN 0.821 nan 8.190 nan 0.000 0.424 7 R N 3.092 123.598 120.500 0.010 0.000 3.957 7 R HA -0.266 4.077 4.340 0.004 0.000 0.247 7 R C 0.378 176.675 176.300 -0.004 0.000 0.383 7 R CA 2.130 58.232 56.100 0.003 0.000 0.955 7 R CB -1.477 28.824 30.300 0.002 0.000 0.946 7 R HN 0.902 nan 8.270 nan 0.000 0.580 8 D N 0.331 120.726 120.400 -0.008 0.000 2.539 8 D HA 0.253 4.895 4.640 0.004 0.000 0.232 8 D C -0.517 175.774 176.300 -0.015 0.000 1.256 8 D CA -0.252 53.741 54.000 -0.012 0.000 0.810 8 D CB 0.421 41.212 40.800 -0.015 0.000 1.090 8 D HN 0.064 nan 8.370 nan 0.000 0.519 9 L N 1.777 122.992 121.223 -0.014 0.000 2.410 9 L HA 0.262 4.604 4.340 0.004 0.000 0.273 9 L C -0.740 176.122 176.870 -0.012 0.000 1.144 9 L CA 0.103 54.932 54.840 -0.017 0.000 0.863 9 L CB 0.793 42.844 42.059 -0.013 0.000 1.140 9 L HN -0.218 nan 8.230 nan 0.000 0.463 10 V N 6.564 126.468 119.914 -0.017 0.000 2.328 10 V HA 0.301 4.424 4.120 0.004 0.000 0.278 10 V C -0.107 175.979 176.094 -0.014 0.000 1.021 10 V CA -0.728 61.564 62.300 -0.013 0.000 0.838 10 V CB 1.326 33.141 31.823 -0.013 0.000 0.999 10 V HN 0.522 nan 8.190 nan 0.000 0.447 11 V N 4.438 124.348 119.914 -0.007 0.000 2.461 11 V HA 0.690 4.813 4.120 0.004 0.000 0.275 11 V C 1.190 177.284 176.094 0.000 0.000 1.047 11 V CA 0.866 63.163 62.300 -0.005 0.000 0.955 11 V CB 0.623 32.447 31.823 0.002 0.000 0.988 11 V HN 1.174 nan 8.190 nan 0.000 0.471 12 G N 3.936 112.736 108.800 -0.000 0.000 2.154 12 G HA2 -0.131 3.831 3.960 0.004 0.000 0.186 12 G HA3 -0.131 3.831 3.960 0.004 0.000 0.186 12 G C -0.187 174.716 174.900 0.005 0.000 1.000 12 G CA -0.112 44.992 45.100 0.006 0.000 0.664 12 G HN 0.632 nan 8.290 nan 0.000 0.513 13 E N -0.889 119.310 120.200 -0.003 0.000 2.367 13 E HA 0.572 4.925 4.350 0.004 0.000 0.273 13 E C 0.803 177.396 176.600 -0.013 0.000 0.903 13 E CA -0.295 56.106 56.400 0.001 0.000 0.764 13 E CB 2.130 31.831 29.700 0.001 0.000 1.252 13 E HN 1.371 nan 8.360 nan 0.000 0.446 14 G N 1.198 110.004 108.800 0.011 0.000 2.564 14 G HA2 -0.203 3.760 3.960 0.004 0.000 0.273 14 G HA3 -0.203 3.760 3.960 0.004 0.000 0.273 14 G C 0.017 174.852 174.900 -0.109 0.000 1.242 14 G CA -0.278 44.804 45.100 -0.029 0.000 0.951 14 G HN 0.804 nan 8.290 nan 0.000 0.564 15 A N 1.150 123.757 122.820 -0.355 0.000 2.386 15 A HA 0.690 5.013 4.320 0.004 0.000 0.248 15 A C -1.572 175.940 177.584 -0.119 0.000 1.082 15 A CA -0.131 51.754 52.037 -0.254 0.000 0.789 15 A CB -0.027 18.744 19.000 -0.383 0.000 1.025 15 A HN 0.662 nan 8.150 nan 0.000 0.490 16 P HA 0.115 nan 4.420 nan 0.000 0.267 16 P C -0.573 176.699 177.300 -0.047 0.000 1.200 16 P CA 0.079 63.158 63.100 -0.035 0.000 0.772 16 P CB 0.377 32.072 31.700 -0.008 0.000 0.855 17 K N 2.456 122.830 120.400 -0.043 0.000 2.098 17 K HA 0.449 4.771 4.320 0.004 0.000 0.261 17 K C 0.196 176.766 176.600 -0.049 0.000 0.987 17 K CA -0.500 55.761 56.287 -0.044 0.000 0.916 17 K CB 0.788 33.265 32.500 -0.039 0.000 1.039 17 K HN 0.425 nan 8.250 nan 0.000 0.455 18 I N 3.403 123.959 120.570 -0.024 0.000 2.336 18 I HA 0.318 4.490 4.170 0.004 0.000 0.292 18 I C 0.076 176.181 176.117 -0.019 0.000 0.991 18 I CA -0.650 60.639 61.300 -0.017 0.000 1.227 18 I CB 0.786 38.812 38.000 0.044 0.000 1.366 18 I HN 0.268 nan 8.210 nan 0.000 0.466 19 I N 7.001 127.463 120.570 -0.179 0.000 2.412 19 I HA 0.430 4.603 4.170 0.004 0.000 0.296 19 I C -0.148 175.869 176.117 -0.167 0.000 0.987 19 I CA -0.903 60.244 61.300 -0.255 0.000 1.180 19 I CB 1.818 39.375 38.000 -0.737 0.000 1.340 19 I HN 0.298 nan 8.210 nan 0.000 0.455 20 V N 1.576 121.392 119.914 -0.163 0.000 2.815 20 V HA 0.656 4.779 4.120 0.004 0.000 0.314 20 V C -0.223 175.894 176.094 0.037 0.000 1.064 20 V CA -0.477 61.737 62.300 -0.142 0.000 0.952 20 V CB 1.816 33.330 31.823 -0.516 0.000 1.020 20 V HN 0.684 nan 8.190 nan 0.000 0.439 21 S N 3.686 119.485 115.700 0.164 0.000 2.456 21 S HA 0.628 5.100 4.470 0.004 0.000 0.316 21 S C -0.550 174.165 174.600 0.191 0.000 1.089 21 S CA -0.402 57.907 58.200 0.180 0.000 1.101 21 S CB 1.136 64.428 63.200 0.153 0.000 0.995 21 S HN 0.907 nan 8.310 nan 0.000 0.468 22 L N 4.759 126.024 121.223 0.070 0.000 2.275 22 L HA 0.594 4.937 4.340 0.004 0.000 0.288 22 L C -1.031 175.810 176.870 -0.049 0.000 1.046 22 L CA -0.375 54.359 54.840 -0.177 0.000 0.805 22 L CB 0.509 42.363 42.059 -0.342 0.000 1.193 22 L HN 0.663 nan 8.230 nan 0.000 0.426 23 M N 5.562 125.074 119.600 -0.147 0.000 2.053 23 M HA 0.484 4.967 4.480 0.004 0.000 0.297 23 M C -0.283 175.976 176.300 -0.068 0.000 0.921 23 M CA -0.292 54.869 55.300 -0.231 0.000 0.918 23 M CB 1.796 34.019 32.600 -0.629 0.000 1.499 23 M HN 0.658 nan 8.290 nan 0.000 0.422 24 G N 1.727 110.603 108.800 0.126 0.000 2.638 24 G HA2 0.496 4.458 3.960 0.004 0.000 0.302 24 G HA3 0.496 4.458 3.960 0.004 0.000 0.302 24 G C -0.183 174.897 174.900 0.301 0.000 1.365 24 G CA -0.573 44.630 45.100 0.171 0.000 0.987 24 G HN 0.716 nan 8.290 nan 0.000 0.495 25 K N -0.320 120.193 120.400 0.188 0.000 2.137 25 K HA 0.096 4.419 4.320 0.004 0.000 0.202 25 K C 1.413 178.013 176.600 0.000 0.000 1.052 25 K CA 1.238 57.593 56.287 0.113 0.000 0.961 25 K CB 0.160 32.686 32.500 0.043 0.000 0.741 25 K HN 0.644 nan 8.250 nan 0.000 0.452 26 T N -2.772 111.821 114.554 0.065 0.000 2.926 26 T HA 0.370 4.723 4.350 0.004 0.000 0.289 26 T C 1.165 176.015 174.700 0.250 0.000 1.054 26 T CA -0.823 61.294 62.100 0.027 0.000 1.015 26 T CB 1.240 70.108 68.868 0.000 0.000 1.167 26 T HN -0.103 nan 8.240 nan 0.000 0.526 27 I N 0.489 121.223 120.570 0.274 0.000 2.361 27 I HA -0.169 4.004 4.170 0.004 0.000 0.251 27 I C 2.677 178.851 176.117 0.095 0.000 1.133 27 I CA 1.272 62.715 61.300 0.239 0.000 1.413 27 I CB -0.569 37.548 38.000 0.196 0.000 1.073 27 I HN 0.773 nan 8.210 nan 0.000 0.424 28 T N 0.125 114.720 114.554 0.068 0.000 2.708 28 T HA -0.180 4.172 4.350 0.004 0.000 0.266 28 T C 1.524 176.238 174.700 0.023 0.000 1.037 28 T CA 1.570 63.690 62.100 0.033 0.000 1.146 28 T CB -0.261 68.622 68.868 0.024 0.000 0.865 28 T HN 0.319 nan 8.240 nan 0.000 0.435 29 D N 0.739 121.163 120.400 0.041 0.000 2.117 29 D HA -0.048 4.595 4.640 0.004 0.000 0.197 29 D C 2.299 178.597 176.300 -0.004 0.000 0.987 29 D CA 0.622 54.639 54.000 0.028 0.000 0.829 29 D CB -0.554 40.280 40.800 0.057 0.000 0.961 29 D HN 0.186 nan 8.370 nan 0.000 0.460 30 V N 1.281 121.204 119.914 0.015 0.000 2.287 30 V HA -0.268 3.855 4.120 0.004 0.000 0.248 30 V C 2.352 178.356 176.094 -0.149 0.000 1.053 30 V CA 1.687 63.927 62.300 -0.100 0.000 1.027 30 V CB -0.350 31.380 31.823 -0.155 0.000 0.646 30 V HN 0.193 nan 8.190 nan 0.000 0.447 31 K N 0.626 120.971 120.400 -0.091 0.000 2.057 31 K HA -0.140 4.183 4.320 0.004 0.000 0.206 31 K C 2.413 178.976 176.600 -0.063 0.000 1.050 31 K CA 1.745 57.984 56.287 -0.081 0.000 0.935 31 K CB -0.351 32.121 32.500 -0.047 0.000 0.715 31 K HN 0.652 nan 8.250 nan 0.000 0.439 32 S N 1.196 116.870 115.700 -0.043 0.000 2.383 32 S HA -0.093 4.379 4.470 0.004 0.000 0.227 32 S C 1.810 176.388 174.600 -0.037 0.000 1.026 32 S CA 0.717 58.902 58.200 -0.024 0.000 0.981 32 S CB -0.134 63.062 63.200 -0.006 0.000 0.818 32 S HN 0.164 nan 8.310 nan 0.000 0.472 33 E N 2.158 122.302 120.200 -0.093 0.000 2.077 33 E HA -0.010 4.342 4.350 0.004 0.000 0.193 33 E C 2.457 178.914 176.600 -0.238 0.000 0.989 33 E CA 1.230 57.519 56.400 -0.184 0.000 0.800 33 E CB -0.738 28.762 29.700 -0.333 0.000 0.746 33 E HN 0.661 nan 8.360 nan 0.000 0.452 34 A N 1.331 124.023 122.820 -0.214 0.000 1.902 34 A HA -0.139 4.183 4.320 0.004 0.000 0.217 34 A C 2.392 179.982 177.584 0.009 0.000 1.181 34 A CA 1.038 52.992 52.037 -0.138 0.000 0.623 34 A CB -0.710 18.206 19.000 -0.140 0.000 0.818 34 A HN 0.169 nan 8.150 nan 0.000 0.443 35 L N -0.902 120.324 121.223 0.006 0.000 2.046 35 L HA -0.209 4.134 4.340 0.004 0.000 0.208 35 L C 3.068 179.995 176.870 0.094 0.000 1.077 35 L CA 1.127 55.993 54.840 0.044 0.000 0.747 35 L CB -0.491 41.582 42.059 0.023 0.000 0.896 35 L HN 0.458 nan 8.230 nan 0.000 0.432 36 A N -1.249 121.641 122.820 0.117 0.000 2.015 36 A HA -0.201 4.122 4.320 0.004 0.000 0.219 36 A C 1.885 179.639 177.584 0.283 0.000 1.163 36 A CA 1.208 53.350 52.037 0.175 0.000 0.646 36 A CB -0.549 18.559 19.000 0.180 0.000 0.806 36 A HN 0.377 nan 8.150 nan 0.000 0.448 37 Y N -0.613 119.717 120.300 0.050 0.000 2.519 37 Y HA 0.079 4.632 4.550 0.005 0.000 0.287 37 Y C 2.258 178.293 175.900 0.225 0.000 1.128 37 Y CA 0.402 58.563 58.100 0.102 0.000 1.282 37 Y CB -0.463 38.012 38.460 0.025 0.000 1.027 37 Y HN 0.368 nan 8.280 nan 0.000 0.551 38 R N 0.600 121.272 120.500 0.287 0.000 2.105 38 R HA -0.150 4.192 4.340 0.004 0.000 0.239 38 R C 1.246 177.624 176.300 0.131 0.000 1.135 38 R CA 1.656 57.876 56.100 0.200 0.000 0.967 38 R CB 0.124 30.490 30.300 0.110 0.000 0.861 38 R HN 0.119 nan 8.270 nan 0.000 0.442 39 E N -0.065 120.203 120.200 0.113 0.000 2.479 39 E HA 0.120 4.472 4.350 0.004 0.000 0.193 39 E C 0.018 176.654 176.600 0.059 0.000 1.049 39 E CA 0.366 56.800 56.400 0.057 0.000 0.870 39 E CB 0.538 30.263 29.700 0.042 0.000 0.944 39 E HN 0.359 nan 8.360 nan 0.000 0.492 40 A N 1.545 124.447 122.820 0.135 0.000 2.386 40 A HA 0.099 4.421 4.320 0.004 0.000 0.248 40 A C -0.006 177.651 177.584 0.122 0.000 1.082 40 A CA -0.346 51.781 52.037 0.150 0.000 0.789 40 A CB 0.306 19.410 19.000 0.172 0.000 1.025 40 A HN -0.106 nan 8.150 nan 0.000 0.490 41 D N 1.181 121.634 120.400 0.088 0.000 2.441 41 D HA 0.497 5.139 4.640 0.004 0.000 0.221 41 D C -0.737 175.627 176.300 0.105 0.000 1.156 41 D CA 0.189 54.193 54.000 0.006 0.000 0.896 41 D CB -0.491 40.308 40.800 -0.001 0.000 1.028 41 D HN 0.354 nan 8.370 nan 0.000 0.509 42 F N 0.559 120.487 119.950 -0.036 0.000 2.711 42 F HA 0.498 5.028 4.527 0.004 0.000 0.313 42 F C 0.071 175.854 175.800 -0.029 0.000 1.141 42 F CA -0.885 57.092 58.000 -0.038 0.000 0.941 42 F CB 0.997 39.972 39.000 -0.041 0.000 1.349 42 F HN -0.102 nan 8.300 nan 0.000 0.464 43 D N 0.625 121.109 120.400 0.139 0.000 2.463 43 D HA 0.299 4.942 4.640 0.004 0.000 0.237 43 D C 0.186 176.569 176.300 0.139 0.000 1.013 43 D CA 1.135 55.153 54.000 0.030 0.000 0.910 43 D CB 1.309 42.115 40.800 0.010 0.000 1.080 43 D HN 0.353 nan 8.370 nan 0.000 0.498 44 I N 1.482 122.229 120.570 0.294 0.000 2.498 44 I HA 0.184 4.357 4.170 0.004 0.000 0.290 44 I C -1.152 175.142 176.117 0.294 0.000 1.032 44 I CA -1.002 60.435 61.300 0.228 0.000 1.073 44 I CB 2.995 41.042 38.000 0.078 0.000 1.251 44 I HN -0.215 nan 8.210 nan 0.000 0.426 45 L N 6.645 128.047 121.223 0.298 0.000 2.255 45 L HA 0.350 4.692 4.340 0.004 0.000 0.289 45 L C 0.087 177.048 176.870 0.152 0.000 1.046 45 L CA 0.155 55.110 54.840 0.191 0.000 0.816 45 L CB 0.735 42.957 42.059 0.270 0.000 1.197 45 L HN 0.567 nan 8.230 nan 0.000 0.427 46 E N 4.753 125.026 120.200 0.122 0.000 2.130 46 E HA 0.067 4.420 4.350 0.004 0.000 0.284 46 E C -1.497 175.224 176.600 0.202 0.000 1.018 46 E CA -0.698 55.804 56.400 0.170 0.000 0.817 46 E CB 0.538 30.357 29.700 0.198 0.000 1.078 46 E HN 0.637 nan 8.360 nan 0.000 0.396 47 W N 6.638 127.927 121.300 -0.018 0.000 2.387 47 W HA 0.223 4.885 4.660 0.004 0.000 0.310 47 W C -0.606 175.830 176.519 -0.138 0.000 1.181 47 W CA -1.265 56.022 57.345 -0.096 0.000 1.333 47 W CB 0.637 30.031 29.460 -0.110 0.000 1.286 47 W HN 0.442 nan 8.180 nan 0.000 0.455 48 R N 5.988 126.445 120.500 -0.071 0.000 2.612 48 R HA 0.083 4.425 4.340 0.004 0.000 0.273 48 R C 0.879 176.889 176.300 -0.484 0.000 1.376 48 R CA -0.078 55.878 56.100 -0.240 0.000 1.171 48 R CB 0.004 30.260 30.300 -0.074 0.000 1.151 48 R HN 0.518 nan 8.270 nan 0.000 0.560 49 V N 1.779 121.135 119.914 -0.931 0.000 2.626 49 V HA -0.237 3.885 4.120 0.004 0.000 0.252 49 V C 1.989 177.874 176.094 -0.348 0.000 1.067 49 V CA 2.027 63.684 62.300 -1.072 0.000 1.081 49 V CB -0.423 30.567 31.823 -1.388 0.000 0.686 49 V HN 0.625 nan 8.190 nan 0.000 0.468 50 D N -0.675 119.458 120.400 -0.445 0.000 2.263 50 D HA -0.255 4.388 4.640 0.004 0.000 0.208 50 D C 1.704 177.868 176.300 -0.227 0.000 0.971 50 D CA 1.274 54.935 54.000 -0.565 0.000 0.867 50 D CB -0.532 39.608 40.800 -1.100 0.000 0.929 50 D HN 0.564 nan 8.370 nan 0.000 0.492 51 H N -0.880 118.099 119.070 -0.151 0.000 2.529 51 H HA 0.019 4.578 4.556 0.004 0.000 0.277 51 H C 0.074 175.464 175.328 0.104 0.000 0.999 51 H CA 0.025 56.058 56.048 -0.025 0.000 1.256 51 H CB -0.046 29.717 29.762 0.003 0.000 1.402 51 H HN 0.122 nan 8.280 nan 0.000 0.566 52 F N 1.417 121.418 119.950 0.086 0.000 2.467 52 F HA 0.232 4.761 4.527 0.004 0.000 0.362 52 F C 1.245 177.100 175.800 0.093 0.000 1.090 52 F CA -0.420 57.662 58.000 0.135 0.000 1.202 52 F CB 0.773 39.882 39.000 0.181 0.000 1.113 52 F HN -0.045 nan 8.300 nan 0.000 0.541 53 A N 4.518 127.142 122.820 -0.326 0.000 1.898 53 A HA -0.193 4.129 4.320 0.004 0.000 0.216 53 A C 1.376 178.822 177.584 -0.231 0.000 1.181 53 A CA 1.466 53.361 52.037 -0.237 0.000 0.620 53 A CB -0.687 18.175 19.000 -0.229 0.000 0.819 53 A HN 0.831 nan 8.150 nan 0.000 0.442 54 N N -0.221 118.181 118.700 -0.496 0.000 2.802 54 N HA 0.248 4.990 4.740 0.004 0.000 0.288 54 N C 0.661 176.296 175.510 0.208 0.000 1.268 54 N CA -0.166 52.797 53.050 -0.146 0.000 1.035 54 N CB 0.587 38.985 38.487 -0.148 0.000 1.353 54 N HN 0.174 nan 8.380 nan 0.000 0.522 55 V N 0.099 120.171 119.914 0.265 0.000 2.759 55 V HA -0.151 3.972 4.120 0.004 0.000 0.256 55 V C 1.991 178.192 176.094 0.178 0.000 1.080 55 V CA 2.015 64.512 62.300 0.329 0.000 1.101 55 V CB -0.388 31.609 31.823 0.290 0.000 0.698 55 V HN 0.585 nan 8.190 nan 0.000 0.477 56 T N -3.385 111.238 114.554 0.115 0.000 3.129 56 T HA 0.072 4.424 4.350 0.004 0.000 0.251 56 T C 0.722 175.466 174.700 0.074 0.000 1.117 56 T CA 0.437 62.576 62.100 0.064 0.000 1.034 56 T CB -0.378 68.509 68.868 0.033 0.000 0.968 56 T HN 0.426 nan 8.240 nan 0.000 0.526 57 T N 2.142 116.766 114.554 0.117 0.000 2.781 57 T HA 0.659 5.012 4.350 0.004 0.000 0.305 57 T C 1.483 176.267 174.700 0.141 0.000 1.001 57 T CA -0.227 61.940 62.100 0.111 0.000 0.950 57 T CB 1.231 70.164 68.868 0.109 0.000 0.955 57 T HN 0.285 nan 8.240 nan 0.000 0.471 58 A N 3.335 126.214 122.820 0.097 0.000 1.908 58 A HA -0.129 4.194 4.320 0.004 0.000 0.218 58 A C 2.074 179.722 177.584 0.106 0.000 1.181 58 A CA 1.454 53.546 52.037 0.092 0.000 0.627 58 A CB -0.373 18.657 19.000 0.050 0.000 0.818 58 A HN 0.827 nan 8.150 nan 0.000 0.445 59 E N -0.123 120.133 120.200 0.094 0.000 2.153 59 E HA -0.111 4.241 4.350 0.004 0.000 0.194 59 E C 2.255 178.932 176.600 0.129 0.000 0.988 59 E CA 1.238 57.693 56.400 0.091 0.000 0.811 59 E CB -0.142 29.600 29.700 0.070 0.000 0.746 59 E HN 0.597 nan 8.360 nan 0.000 0.466 60 S N 0.374 116.185 115.700 0.186 0.000 2.368 60 S HA -0.106 4.366 4.470 0.004 0.000 0.224 60 S C 2.220 177.017 174.600 0.329 0.000 1.029 60 S CA 0.765 59.141 58.200 0.293 0.000 0.988 60 S CB -0.078 63.344 63.200 0.370 0.000 0.838 60 S HN 0.059 nan 8.310 nan 0.000 0.462 61 V N 1.849 121.948 119.914 0.309 0.000 2.343 61 V HA -0.131 3.992 4.120 0.004 0.000 0.247 61 V C 2.254 178.468 176.094 0.199 0.000 1.051 61 V CA 1.433 63.873 62.300 0.233 0.000 1.036 61 V CB -0.625 31.359 31.823 0.269 0.000 0.654 61 V HN 0.334 nan 8.190 nan 0.000 0.451 62 L N 0.297 121.607 121.223 0.145 0.000 2.046 62 L HA -0.170 4.173 4.340 0.004 0.000 0.208 62 L C 2.475 179.371 176.870 0.043 0.000 1.077 62 L CA 2.300 57.194 54.840 0.091 0.000 0.747 62 L CB -0.684 41.414 42.059 0.064 0.000 0.896 62 L HN 0.467 nan 8.230 nan 0.000 0.432 63 E N -0.761 119.469 120.200 0.049 0.000 2.077 63 E HA -0.247 4.106 4.350 0.004 0.000 0.193 63 E C 2.070 178.637 176.600 -0.055 0.000 0.989 63 E CA 1.191 57.602 56.400 0.018 0.000 0.800 63 E CB -0.150 29.585 29.700 0.059 0.000 0.746 63 E HN 0.588 nan 8.360 nan 0.000 0.452 64 A N 1.172 123.927 122.820 -0.107 0.000 1.898 64 A HA -0.066 4.256 4.320 0.004 0.000 0.216 64 A C 2.413 179.658 177.584 -0.565 0.000 1.181 64 A CA 1.734 53.555 52.037 -0.360 0.000 0.620 64 A CB -0.798 17.845 19.000 -0.595 0.000 0.819 64 A HN 0.421 nan 8.150 nan 0.000 0.442 65 A N -0.421 122.153 122.820 -0.411 0.000 1.908 65 A HA 0.089 4.412 4.320 0.004 0.000 0.218 65 A C 2.404 179.890 177.584 -0.164 0.000 1.181 65 A CA 1.988 53.869 52.037 -0.260 0.000 0.627 65 A CB -1.388 17.678 19.000 0.110 0.000 0.818 65 A HN 0.739 nan 8.150 nan 0.000 0.445 66 G N -0.624 108.113 108.800 -0.105 0.000 2.422 66 G HA2 0.019 3.982 3.960 0.004 0.000 0.218 66 G HA3 0.019 3.982 3.960 0.004 0.000 0.218 66 G C 1.728 176.571 174.900 -0.095 0.000 1.146 66 G CA 1.406 46.464 45.100 -0.071 0.000 0.769 66 G HN 0.793 nan 8.290 nan 0.000 0.547 67 A N 0.842 123.580 122.820 -0.136 0.000 1.902 67 A HA 0.031 4.353 4.320 0.004 0.000 0.217 67 A C 2.397 179.888 177.584 -0.155 0.000 1.181 67 A CA 1.310 53.267 52.037 -0.132 0.000 0.623 67 A CB -0.362 18.551 19.000 -0.145 0.000 0.818 67 A HN 0.378 nan 8.150 nan 0.000 0.443 68 I N -0.965 119.461 120.570 -0.241 0.000 2.179 68 I HA -0.256 3.917 4.170 0.004 0.000 0.242 68 I C 2.648 178.703 176.117 -0.103 0.000 1.088 68 I CA 1.142 62.311 61.300 -0.217 0.000 1.357 68 I CB -0.332 37.471 38.000 -0.329 0.000 1.051 68 I HN 0.193 nan 8.210 nan 0.000 0.409 69 R N 0.622 121.073 120.500 -0.081 0.000 2.120 69 R HA -0.177 4.165 4.340 0.004 0.000 0.234 69 R C 2.006 178.290 176.300 -0.026 0.000 1.123 69 R CA 1.128 57.209 56.100 -0.032 0.000 0.975 69 R CB -0.648 29.641 30.300 -0.018 0.000 0.866 69 R HN 0.525 nan 8.270 nan 0.000 0.446 70 E N 0.308 120.484 120.200 -0.039 0.000 2.106 70 E HA -0.088 4.265 4.350 0.004 0.000 0.192 70 E C 1.786 178.372 176.600 -0.022 0.000 0.984 70 E CA 0.832 57.215 56.400 -0.028 0.000 0.806 70 E CB 0.091 29.771 29.700 -0.034 0.000 0.750 70 E HN 0.266 nan 8.360 nan 0.000 0.458 71 I N 0.323 120.876 120.570 -0.028 0.000 2.494 71 I HA 0.001 4.174 4.170 0.004 0.000 0.250 71 I C 0.746 176.867 176.117 0.008 0.000 1.112 71 I CA 0.410 61.701 61.300 -0.014 0.000 1.438 71 I CB 0.453 38.437 38.000 -0.026 0.000 1.111 71 I HN 0.002 nan 8.210 nan 0.000 0.431 72 I N 1.582 122.160 120.570 0.014 0.000 2.347 72 I HA 0.073 4.246 4.170 0.004 0.000 0.283 72 I C 1.066 177.200 176.117 0.027 0.000 1.058 72 I CA -0.074 61.253 61.300 0.046 0.000 1.202 72 I CB 1.014 39.080 38.000 0.110 0.000 1.386 72 I HN 0.147 nan 8.210 nan 0.000 0.475 73 T N -1.094 113.467 114.554 0.011 0.000 3.060 73 T HA 0.020 4.373 4.350 0.004 0.000 0.249 73 T C 0.799 175.498 174.700 -0.001 0.000 1.079 73 T CA 0.199 62.301 62.100 0.003 0.000 1.013 73 T CB -0.093 68.773 68.868 -0.003 0.000 0.975 73 T HN 0.586 nan 8.240 nan 0.000 0.518 74 D N -0.143 120.251 120.400 -0.010 0.000 2.513 74 D HA 0.186 4.829 4.640 0.004 0.000 0.222 74 D C -0.003 176.275 176.300 -0.036 0.000 1.210 74 D CA -0.429 53.555 54.000 -0.028 0.000 0.825 74 D CB 0.257 41.028 40.800 -0.049 0.000 1.037 74 D HN 0.113 nan 8.370 nan 0.000 0.506 75 K N 1.340 121.739 120.400 -0.002 0.000 2.324 75 K HA 0.454 4.777 4.320 0.004 0.000 0.253 75 K C -2.876 173.767 176.600 0.071 0.000 0.932 75 K CA -2.179 54.122 56.287 0.023 0.000 0.799 75 K CB 1.964 34.512 32.500 0.080 0.000 1.154 75 K HN -0.102 nan 8.250 nan 0.000 0.425 76 P HA 0.011 nan 4.420 nan 0.000 0.265 76 P C -0.560 176.814 177.300 0.123 0.000 1.193 76 P CA -0.414 62.735 63.100 0.082 0.000 0.765 76 P CB 0.377 32.118 31.700 0.068 0.000 0.823 77 L N 5.053 126.351 121.223 0.124 0.000 2.287 77 L HA 0.489 4.831 4.340 0.004 0.000 0.287 77 L C -1.161 175.820 176.870 0.184 0.000 1.022 77 L CA -0.766 54.170 54.840 0.161 0.000 0.814 77 L CB 0.858 43.009 42.059 0.153 0.000 1.217 77 L HN 0.144 nan 8.230 nan 0.000 0.420 78 L N 5.868 127.213 121.223 0.203 0.000 2.272 78 L HA 0.504 4.847 4.340 0.004 0.000 0.289 78 L C -1.313 175.729 176.870 0.287 0.000 1.032 78 L CA -0.043 54.927 54.840 0.216 0.000 0.810 78 L CB 0.992 43.152 42.059 0.169 0.000 1.205 78 L HN 0.589 nan 8.230 nan 0.000 0.422 79 F N 4.560 124.588 119.950 0.130 0.000 2.391 79 F HA 0.578 5.108 4.527 0.005 0.000 0.359 79 F C -0.330 175.499 175.800 0.049 0.000 1.122 79 F CA 0.044 58.103 58.000 0.098 0.000 1.120 79 F CB 0.891 39.939 39.000 0.081 0.000 1.142 79 F HN 0.550 nan 8.300 nan 0.000 0.483 80 T N 7.759 122.190 114.554 -0.205 0.000 2.930 80 T HA 0.217 4.569 4.350 0.004 0.000 0.313 80 T C -1.147 173.400 174.700 -0.255 0.000 1.019 80 T CA -0.291 61.761 62.100 -0.081 0.000 1.004 80 T CB 0.278 69.155 68.868 0.015 0.000 0.987 80 T HN 0.444 nan 8.240 nan 0.000 0.456 81 F N 4.363 124.182 119.950 -0.217 0.000 2.368 81 F HA 0.578 5.107 4.527 0.005 0.000 0.362 81 F C 0.476 176.308 175.800 0.054 0.000 1.137 81 F CA -1.080 56.848 58.000 -0.119 0.000 1.161 81 F CB 0.367 39.368 39.000 0.002 0.000 1.265 81 F HN 0.298 nan 8.300 nan 0.000 0.530 82 R N 4.456 124.697 120.500 -0.432 0.000 2.216 82 R HA 0.242 4.585 4.340 0.004 0.000 0.332 82 R C -0.226 175.800 176.300 -0.457 0.000 1.056 82 R CA -0.187 55.728 56.100 -0.310 0.000 0.901 82 R CB 0.226 30.341 30.300 -0.309 0.000 1.039 82 R HN 0.687 nan 8.270 nan 0.000 0.456 83 S N 3.351 118.962 115.700 -0.148 0.000 2.568 83 S HA 0.152 4.625 4.470 0.004 0.000 0.282 83 S C 1.430 175.945 174.600 -0.141 0.000 1.338 83 S CA -0.168 58.000 58.200 -0.054 0.000 1.045 83 S CB 1.445 64.631 63.200 -0.023 0.000 0.873 83 S HN 0.709 nan 8.310 nan 0.000 0.516 84 A N 2.627 125.385 122.820 -0.103 0.000 1.948 84 A HA -0.176 4.147 4.320 0.004 0.000 0.220 84 A C 2.157 179.686 177.584 -0.092 0.000 1.177 84 A CA 1.947 53.911 52.037 -0.121 0.000 0.636 84 A CB -0.946 18.006 19.000 -0.081 0.000 0.815 84 A HN 0.998 nan 8.150 nan 0.000 0.449 85 K N -0.038 120.333 120.400 -0.048 0.000 2.074 85 K HA -0.187 4.136 4.320 0.004 0.000 0.209 85 K C 0.794 177.401 176.600 0.012 0.000 1.048 85 K CA 1.845 58.121 56.287 -0.017 0.000 0.926 85 K CB -0.147 32.350 32.500 -0.005 0.000 0.713 85 K HN 0.603 nan 8.250 nan 0.000 0.444 86 E N -1.034 119.171 120.200 0.008 0.000 2.499 86 E HA 0.118 4.471 4.350 0.004 0.000 0.207 86 E C 0.069 176.649 176.600 -0.033 0.000 1.034 86 E CA 0.278 56.729 56.400 0.085 0.000 1.098 86 E CB 0.954 30.756 29.700 0.170 0.000 1.148 86 E HN 0.620 nan 8.360 nan 0.000 0.447 87 G N 0.845 109.528 108.800 -0.196 0.000 2.159 87 G HA2 -0.226 3.737 3.960 0.004 0.000 0.227 87 G HA3 -0.226 3.737 3.960 0.004 0.000 0.227 87 G C 0.555 175.197 174.900 -0.431 0.000 0.986 87 G CA -0.305 44.501 45.100 -0.490 0.000 0.651 87 G HN 0.494 nan 8.290 nan 0.000 0.523 88 G N -0.853 107.750 108.800 -0.329 0.000 2.535 88 G HA2 0.533 4.495 3.960 0.004 0.000 0.282 88 G HA3 0.533 4.495 3.960 0.004 0.000 0.282 88 G C 0.693 175.378 174.900 -0.359 0.000 1.350 88 G CA 0.288 45.171 45.100 -0.363 0.000 1.039 88 G HN 0.083 nan 8.290 nan 0.000 0.509 89 E N -0.746 119.190 120.200 -0.440 0.000 2.385 89 E HA 0.047 4.399 4.350 0.004 0.000 0.194 89 E C 0.953 177.403 176.600 -0.251 0.000 1.013 89 E CA 0.605 56.765 56.400 -0.400 0.000 0.866 89 E CB 0.334 29.678 29.700 -0.593 0.000 0.832 89 E HN 0.687 nan 8.360 nan 0.000 0.500 90 Q N -1.427 118.250 119.800 -0.206 0.000 2.685 90 Q HA 0.691 5.034 4.340 0.004 0.000 0.301 90 Q C -1.556 174.495 176.000 0.086 0.000 0.924 90 Q CA -0.999 54.779 55.803 -0.042 0.000 0.755 90 Q CB 1.495 30.248 28.738 0.025 0.000 1.470 90 Q HN -0.080 nan 8.270 nan 0.000 0.434 91 A N 1.114 124.012 122.820 0.130 0.000 2.355 91 A HA 0.842 5.164 4.320 0.004 0.000 0.324 91 A C -1.173 176.496 177.584 0.141 0.000 1.117 91 A CA -0.761 51.368 52.037 0.153 0.000 0.785 91 A CB 1.187 20.217 19.000 0.050 0.000 1.254 91 A HN 0.590 nan 8.150 nan 0.000 0.453 92 L N 0.732 122.008 121.223 0.088 0.000 2.333 92 L HA 0.584 4.927 4.340 0.004 0.000 0.263 92 L C 0.900 177.761 176.870 -0.016 0.000 1.014 92 L CA -0.905 53.920 54.840 -0.024 0.000 0.820 92 L CB 2.484 44.425 42.059 -0.196 0.000 1.352 92 L HN 0.935 nan 8.230 nan 0.000 0.421 93 T N -3.253 111.291 114.554 -0.017 0.000 2.813 93 T HA 0.058 4.410 4.350 0.004 0.000 0.297 93 T C 1.078 175.784 174.700 0.009 0.000 1.036 93 T CA -0.211 61.884 62.100 -0.008 0.000 1.044 93 T CB 0.961 69.825 68.868 -0.007 0.000 0.993 93 T HN 0.653 nan 8.240 nan 0.000 0.535 94 T N 1.879 116.441 114.554 0.014 0.000 2.665 94 T HA -0.045 4.308 4.350 0.004 0.000 0.268 94 T C 2.292 177.039 174.700 0.079 0.000 1.035 94 T CA 1.765 63.896 62.100 0.052 0.000 1.151 94 T CB -1.108 67.781 68.868 0.035 0.000 0.862 94 T HN 0.868 nan 8.240 nan 0.000 0.438 95 G N 0.726 109.544 108.800 0.030 0.000 2.418 95 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 95 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 95 G C 1.520 176.415 174.900 -0.009 0.000 1.158 95 G CA 0.646 45.751 45.100 0.007 0.000 0.771 95 G HN 0.493 nan 8.290 nan 0.000 0.545 96 Q N -1.101 118.692 119.800 -0.012 0.000 2.119 96 Q HA -0.116 4.227 4.340 0.004 0.000 0.201 96 Q C 2.212 178.172 176.000 -0.067 0.000 0.972 96 Q CA 1.300 57.075 55.803 -0.046 0.000 0.847 96 Q CB -0.278 28.425 28.738 -0.058 0.000 0.903 96 Q HN 0.662 nan 8.270 nan 0.000 0.433 97 Y N 1.009 121.200 120.300 -0.182 0.000 2.145 97 Y HA -0.233 4.319 4.550 0.004 0.000 0.286 97 Y C 1.862 177.694 175.900 -0.113 0.000 1.145 97 Y CA 1.165 59.135 58.100 -0.216 0.000 1.148 97 Y CB -0.034 38.336 38.460 -0.152 0.000 0.981 97 Y HN 0.023 nan 8.280 nan 0.000 0.507 98 I N 0.635 121.170 120.570 -0.058 0.000 2.179 98 I HA -0.274 3.899 4.170 0.004 0.000 0.242 98 I C 1.867 177.867 176.117 -0.194 0.000 1.088 98 I CA 1.559 62.768 61.300 -0.152 0.000 1.357 98 I CB -1.370 36.607 38.000 -0.040 0.000 1.051 98 I HN 0.270 nan 8.210 nan 0.000 0.409 99 D N 0.651 120.963 120.400 -0.145 0.000 2.149 99 D HA -0.180 4.463 4.640 0.004 0.000 0.198 99 D C 2.180 178.385 176.300 -0.159 0.000 0.990 99 D CA 0.890 54.802 54.000 -0.147 0.000 0.839 99 D CB -0.302 40.437 40.800 -0.101 0.000 0.948 99 D HN 0.197 nan 8.370 nan 0.000 0.460 100 L N 0.975 122.099 121.223 -0.164 0.000 2.017 100 L HA -0.111 4.232 4.340 0.004 0.000 0.208 100 L C 1.658 178.407 176.870 -0.200 0.000 1.073 100 L CA 1.588 56.352 54.840 -0.127 0.000 0.745 100 L CB -0.434 41.557 42.059 -0.114 0.000 0.894 100 L HN -0.057 nan 8.230 nan 0.000 0.432 101 N N -0.257 118.286 118.700 -0.262 0.000 2.188 101 N HA -0.152 4.590 4.740 0.004 0.000 0.184 101 N C 1.922 177.269 175.510 -0.271 0.000 1.018 101 N CA 1.301 54.172 53.050 -0.299 0.000 0.858 101 N CB -0.138 38.168 38.487 -0.302 0.000 0.989 101 N HN 0.425 nan 8.380 nan 0.000 0.426 102 R N 0.837 121.203 120.500 -0.223 0.000 2.096 102 R HA 0.023 4.365 4.340 0.004 0.000 0.235 102 R C 2.237 178.461 176.300 -0.127 0.000 1.127 102 R CA 1.204 57.203 56.100 -0.169 0.000 0.968 102 R CB -0.223 29.859 30.300 -0.364 0.000 0.861 102 R HN 0.157 nan 8.270 nan 0.000 0.440 103 A N 1.187 123.900 122.820 -0.179 0.000 1.930 103 A HA -0.059 4.264 4.320 0.004 0.000 0.217 103 A C 2.344 179.792 177.584 -0.226 0.000 1.175 103 A CA 1.496 53.443 52.037 -0.150 0.000 0.627 103 A CB -0.517 18.416 19.000 -0.112 0.000 0.815 103 A HN 0.382 nan 8.150 nan 0.000 0.443 104 A N -0.416 122.142 122.820 -0.437 0.000 1.877 104 A HA -0.018 4.305 4.320 0.004 0.000 0.216 104 A C 2.222 179.601 177.584 -0.342 0.000 1.186 104 A CA 1.787 53.444 52.037 -0.632 0.000 0.620 104 A CB -1.006 17.079 19.000 -1.524 0.000 0.822 104 A HN 0.377 nan 8.150 nan 0.000 0.443 105 V N 0.829 120.581 119.914 -0.270 0.000 2.287 105 V HA -0.278 3.845 4.120 0.004 0.000 0.248 105 V C 2.141 178.083 176.094 -0.255 0.000 1.053 105 V CA 2.408 64.578 62.300 -0.217 0.000 1.027 105 V CB -0.863 30.852 31.823 -0.180 0.000 0.646 105 V HN 0.508 nan 8.190 nan 0.000 0.447 106 D N 0.281 120.557 120.400 -0.207 0.000 2.218 106 D HA -0.125 4.517 4.640 0.004 0.000 0.204 106 D C 2.392 178.642 176.300 -0.083 0.000 0.976 106 D CA 1.627 55.537 54.000 -0.151 0.000 0.853 106 D CB -0.271 40.498 40.800 -0.052 0.000 0.939 106 D HN 0.626 nan 8.370 nan 0.000 0.481 107 S N -0.423 115.226 115.700 -0.086 0.000 2.419 107 S HA -0.030 4.442 4.470 0.004 0.000 0.233 107 S C 1.968 176.555 174.600 -0.023 0.000 1.016 107 S CA 1.347 59.520 58.200 -0.044 0.000 0.974 107 S CB -0.416 62.757 63.200 -0.044 0.000 0.786 107 S HN 0.340 nan 8.310 nan 0.000 0.492 108 G N 0.837 109.619 108.800 -0.029 0.000 2.168 108 G HA2 -0.248 3.715 3.960 0.004 0.000 0.263 108 G HA3 -0.248 3.715 3.960 0.004 0.000 0.263 108 G C 0.510 175.412 174.900 0.004 0.000 0.977 108 G CA 0.666 45.763 45.100 -0.005 0.000 0.659 108 G HN 0.588 nan 8.290 nan 0.000 0.533 109 L N -0.211 121.014 121.223 0.004 0.000 2.590 109 L HA 0.356 4.699 4.340 0.004 0.000 0.227 109 L C 1.326 178.225 176.870 0.049 0.000 1.099 109 L CA 0.630 55.484 54.840 0.024 0.000 0.872 109 L CB 0.560 42.636 42.059 0.028 0.000 1.088 109 L HN 0.380 nan 8.230 nan 0.000 0.479 110 V N -4.299 115.640 119.914 0.042 0.000 2.513 110 V HA 0.398 4.521 4.120 0.004 0.000 0.299 110 V C 0.102 176.233 176.094 0.062 0.000 1.035 110 V CA -0.612 61.736 62.300 0.079 0.000 0.889 110 V CB 1.980 33.859 31.823 0.093 0.000 0.988 110 V HN 0.033 nan 8.190 nan 0.000 0.440 111 D N 3.715 124.166 120.400 0.085 0.000 2.301 111 D HA 0.229 4.872 4.640 0.004 0.000 0.206 111 D C 0.356 176.706 176.300 0.082 0.000 0.979 111 D CA 1.285 55.328 54.000 0.072 0.000 0.874 111 D CB 0.551 41.393 40.800 0.070 0.000 0.968 111 D HN 0.629 nan 8.370 nan 0.000 0.510 112 M N 0.657 120.322 119.600 0.108 0.000 2.470 112 M HA 0.411 4.894 4.480 0.004 0.000 0.285 112 M C -0.960 175.431 176.300 0.152 0.000 1.213 112 M CA -0.823 54.549 55.300 0.120 0.000 0.901 112 M CB 3.414 36.087 32.600 0.121 0.000 1.718 112 M HN -0.221 nan 8.290 nan 0.000 0.469 113 I N -2.125 118.529 120.570 0.140 0.000 2.740 113 I HA 0.656 4.828 4.170 0.004 0.000 0.303 113 I C -1.143 175.077 176.117 0.172 0.000 1.044 113 I CA -0.621 60.785 61.300 0.176 0.000 1.064 113 I CB 2.053 40.115 38.000 0.103 0.000 1.249 113 I HN 0.584 nan 8.210 nan 0.000 0.433 114 D N 5.600 126.125 120.400 0.208 0.000 2.232 114 D HA 0.477 5.120 4.640 0.004 0.000 0.242 114 D C -1.306 175.124 176.300 0.217 0.000 1.093 114 D CA -0.244 53.879 54.000 0.205 0.000 0.845 114 D CB 1.694 42.628 40.800 0.223 0.000 1.124 114 D HN 0.559 nan 8.370 nan 0.000 0.467 115 L N 3.306 124.650 121.223 0.200 0.000 2.356 115 L HA 0.320 4.663 4.340 0.004 0.000 0.277 115 L C 0.234 177.247 176.870 0.238 0.000 0.996 115 L CA -0.829 54.160 54.840 0.247 0.000 0.822 115 L CB 2.154 44.303 42.059 0.150 0.000 1.256 115 L HN 0.284 nan 8.230 nan 0.000 0.413 116 E N 2.202 122.585 120.200 0.305 0.000 2.290 116 E HA 0.004 4.357 4.350 0.004 0.000 0.277 116 E C 0.675 177.315 176.600 0.068 0.000 1.035 116 E CA -0.361 56.138 56.400 0.165 0.000 0.873 116 E CB 1.664 31.449 29.700 0.141 0.000 1.029 116 E HN 0.419 nan 8.360 nan 0.000 0.419 117 L N 4.152 125.330 121.223 -0.075 0.000 2.021 117 L HA -0.227 4.115 4.340 0.004 0.000 0.215 117 L C 1.134 177.930 176.870 -0.124 0.000 1.074 117 L CA 1.939 56.655 54.840 -0.207 0.000 0.760 117 L CB -0.209 41.549 42.059 -0.502 0.000 0.889 117 L HN 0.553 nan 8.230 nan 0.000 0.433 118 F N -0.397 119.575 119.950 0.038 0.000 2.693 118 F HA 0.116 4.645 4.527 0.004 0.000 0.303 118 F C 2.121 177.925 175.800 0.007 0.000 1.143 118 F CA 0.409 58.421 58.000 0.020 0.000 1.389 118 F CB -1.595 37.414 39.000 0.015 0.000 1.060 118 F HN 0.032 nan 8.300 nan 0.000 0.535 119 T N -0.511 114.134 114.554 0.152 0.000 2.788 119 T HA 0.194 4.547 4.350 0.004 0.000 0.268 119 T C 1.099 175.857 174.700 0.096 0.000 1.044 119 T CA 1.392 63.542 62.100 0.084 0.000 1.139 119 T CB -0.446 68.497 68.868 0.125 0.000 0.867 119 T HN 0.438 nan 8.240 nan 0.000 0.454 120 G N 0.402 109.273 108.800 0.118 0.000 2.462 120 G HA2 0.116 4.079 3.960 0.004 0.000 0.424 120 G HA3 0.116 4.079 3.960 0.004 0.000 0.424 120 G C -0.457 174.494 174.900 0.084 0.000 1.573 120 G CA -0.490 44.666 45.100 0.093 0.000 0.913 120 G HN -0.040 nan 8.290 nan 0.000 0.672 121 D N 0.864 121.310 120.400 0.076 0.000 2.097 121 D HA -0.056 4.587 4.640 0.004 0.000 0.195 121 D C 1.951 178.279 176.300 0.046 0.000 0.989 121 D CA 1.515 55.552 54.000 0.062 0.000 0.827 121 D CB 0.182 41.016 40.800 0.055 0.000 0.966 121 D HN 0.464 nan 8.370 nan 0.000 0.456 122 D N 0.475 120.899 120.400 0.040 0.000 2.117 122 D HA -0.127 4.516 4.640 0.004 0.000 0.197 122 D C 2.011 178.329 176.300 0.029 0.000 0.987 122 D CA 0.938 54.956 54.000 0.030 0.000 0.829 122 D CB -0.208 40.607 40.800 0.024 0.000 0.961 122 D HN 0.249 nan 8.370 nan 0.000 0.460 123 E N 0.102 120.325 120.200 0.039 0.000 2.072 123 E HA -0.085 4.268 4.350 0.004 0.000 0.191 123 E C 2.317 178.944 176.600 0.046 0.000 0.985 123 E CA 0.315 56.740 56.400 0.042 0.000 0.801 123 E CB -0.202 29.538 29.700 0.068 0.000 0.750 123 E HN 0.062 nan 8.360 nan 0.000 0.452 124 V N 1.202 121.152 119.914 0.061 0.000 2.295 124 V HA -0.294 3.829 4.120 0.004 0.000 0.246 124 V C 2.010 178.118 176.094 0.023 0.000 1.049 124 V CA 1.902 64.236 62.300 0.056 0.000 1.024 124 V CB -0.411 31.449 31.823 0.062 0.000 0.648 124 V HN 0.205 nan 8.190 nan 0.000 0.447 125 K N 0.258 120.670 120.400 0.021 0.000 2.063 125 K HA -0.179 4.144 4.320 0.004 0.000 0.208 125 K C 2.292 178.895 176.600 0.005 0.000 1.048 125 K CA 1.612 57.906 56.287 0.010 0.000 0.928 125 K CB -0.471 32.041 32.500 0.020 0.000 0.713 125 K HN 0.482 nan 8.250 nan 0.000 0.442 126 A N 0.789 123.616 122.820 0.011 0.000 1.933 126 A HA -0.140 4.183 4.320 0.004 0.000 0.218 126 A C 2.165 179.761 177.584 0.020 0.000 1.175 126 A CA 1.993 54.039 52.037 0.014 0.000 0.628 126 A CB -0.782 18.217 19.000 -0.003 0.000 0.814 126 A HN 0.278 nan 8.150 nan 0.000 0.444 127 T N -0.673 113.882 114.554 0.001 0.000 2.942 127 T HA -0.026 4.326 4.350 0.004 0.000 0.265 127 T C 1.840 176.536 174.700 -0.006 0.000 1.062 127 T CA 1.137 63.240 62.100 0.005 0.000 1.139 127 T CB -0.252 68.599 68.868 -0.028 0.000 0.883 127 T HN 0.132 nan 8.240 nan 0.000 0.468 128 V N 1.787 121.658 119.914 -0.072 0.000 2.287 128 V HA -0.135 3.987 4.120 0.004 0.000 0.248 128 V C 2.886 178.783 176.094 -0.328 0.000 1.053 128 V CA 2.128 64.280 62.300 -0.246 0.000 1.027 128 V CB -1.343 30.345 31.823 -0.224 0.000 0.646 128 V HN 0.590 nan 8.190 nan 0.000 0.447 129 G N -1.817 106.917 108.800 -0.111 0.000 2.418 129 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 129 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 129 G C 1.564 176.515 174.900 0.085 0.000 1.158 129 G CA 1.145 46.241 45.100 -0.007 0.000 0.771 129 G HN 0.536 nan 8.290 nan 0.000 0.545 130 Y N 1.921 122.215 120.300 -0.010 0.000 2.145 130 Y HA 0.031 4.583 4.550 0.004 0.000 0.286 130 Y C 2.972 178.950 175.900 0.130 0.000 1.145 130 Y CA 1.264 59.404 58.100 0.068 0.000 1.148 130 Y CB -0.421 38.041 38.460 0.004 0.000 0.981 130 Y HN 0.252 nan 8.280 nan 0.000 0.507 131 A N -0.463 122.413 122.820 0.094 0.000 1.883 131 A HA -0.262 4.060 4.320 0.004 0.000 0.217 131 A C 1.987 179.658 177.584 0.145 0.000 1.186 131 A CA 2.127 54.195 52.037 0.052 0.000 0.624 131 A CB -1.340 17.675 19.000 0.025 0.000 0.822 131 A HN 0.751 nan 8.150 nan 0.000 0.444 132 H N -1.128 117.967 119.070 0.042 0.000 2.387 132 H HA -0.103 4.455 4.556 0.004 0.000 0.299 132 H C 2.116 177.433 175.328 -0.019 0.000 1.090 132 H CA 0.956 57.014 56.048 0.017 0.000 1.332 132 H CB 0.094 29.869 29.762 0.021 0.000 1.386 132 H HN 0.454 nan 8.280 nan 0.000 0.516 133 Q N 0.406 120.256 119.800 0.083 0.000 2.291 133 Q HA -0.122 4.220 4.340 0.004 0.000 0.206 133 Q C 0.630 176.468 176.000 -0.270 0.000 0.976 133 Q CA 1.322 57.067 55.803 -0.097 0.000 0.875 133 Q CB 0.041 28.692 28.738 -0.146 0.000 0.927 133 Q HN 0.725 nan 8.270 nan 0.000 0.450 134 H N -0.400 118.584 119.070 -0.143 0.000 2.528 134 H HA 0.231 4.789 4.556 0.004 0.000 0.282 134 H C -0.234 175.055 175.328 -0.065 0.000 1.097 134 H CA -0.342 55.623 56.048 -0.139 0.000 1.121 134 H CB 0.199 29.826 29.762 -0.226 0.000 1.590 134 H HN 0.162 nan 8.280 nan 0.000 0.553 135 N N 0.532 119.265 118.700 0.054 0.000 2.721 135 N HA -0.158 4.584 4.740 0.004 0.000 0.249 135 N C -0.889 174.658 175.510 0.061 0.000 1.072 135 N CA 0.492 53.565 53.050 0.039 0.000 0.710 135 N CB -0.958 37.534 38.487 0.008 0.000 0.993 135 N HN 0.094 nan 8.380 nan 0.000 0.547 136 V N 0.574 120.547 119.914 0.099 0.000 2.435 136 V HA 0.624 4.747 4.120 0.004 0.000 0.290 136 V C 0.714 176.902 176.094 0.155 0.000 1.030 136 V CA -0.689 61.668 62.300 0.094 0.000 0.881 136 V CB 1.753 33.610 31.823 0.057 0.000 0.983 136 V HN 0.329 nan 8.190 nan 0.000 0.445 137 A N 4.756 127.652 122.820 0.126 0.000 2.322 137 A HA 0.747 5.069 4.320 0.004 0.000 0.269 137 A C -0.455 177.221 177.584 0.153 0.000 1.094 137 A CA -0.387 51.741 52.037 0.152 0.000 0.807 137 A CB 0.926 19.983 19.000 0.095 0.000 1.047 137 A HN 0.686 nan 8.150 nan 0.000 0.487 138 V N 3.066 123.086 119.914 0.177 0.000 2.409 138 V HA 0.286 4.408 4.120 0.004 0.000 0.291 138 V C -0.251 175.916 176.094 0.120 0.000 1.020 138 V CA -0.148 62.229 62.300 0.129 0.000 0.848 138 V CB 1.225 33.100 31.823 0.087 0.000 0.990 138 V HN 0.704 nan 8.190 nan 0.000 0.430 139 I N 5.547 126.188 120.570 0.119 0.000 2.312 139 I HA 0.361 4.533 4.170 0.004 0.000 0.291 139 I C 0.093 176.277 176.117 0.111 0.000 1.031 139 I CA 0.068 61.437 61.300 0.114 0.000 1.293 139 I CB 1.119 39.200 38.000 0.135 0.000 1.403 139 I HN 0.560 nan 8.210 nan 0.000 0.484 140 M N 7.168 126.816 119.600 0.079 0.000 2.157 140 M HA 0.342 4.824 4.480 0.004 0.000 0.354 140 M C -0.189 176.125 176.300 0.023 0.000 1.170 140 M CA -0.096 55.237 55.300 0.055 0.000 1.060 140 M CB 1.029 33.643 32.600 0.023 0.000 1.615 140 M HN 0.685 nan 8.290 nan 0.000 0.460 141 S N 4.407 120.122 115.700 0.026 0.000 2.599 141 S HA 0.674 5.147 4.470 0.004 0.000 0.294 141 S C -1.127 173.375 174.600 -0.163 0.000 1.094 141 S CA -0.918 57.262 58.200 -0.034 0.000 0.931 141 S CB 2.010 65.309 63.200 0.165 0.000 1.093 141 S HN 0.868 nan 8.310 nan 0.000 0.488 142 N N 0.457 118.898 118.700 -0.432 0.000 2.367 142 N HA 0.357 5.100 4.740 0.004 0.000 0.278 142 N C -2.233 172.859 175.510 -0.698 0.000 1.117 142 N CA -0.315 52.499 53.050 -0.392 0.000 0.867 142 N CB 1.796 40.097 38.487 -0.310 0.000 1.649 142 N HN 0.874 nan 8.380 nan 0.000 0.479 143 H N 0.273 119.359 119.070 0.027 0.000 2.771 143 H HA 0.365 4.924 4.556 0.004 0.000 0.361 143 H C -1.384 173.968 175.328 0.040 0.000 1.108 143 H CA -0.641 55.402 56.048 -0.009 0.000 1.201 143 H CB 2.035 31.858 29.762 0.101 0.000 1.681 143 H HN 0.323 nan 8.280 nan 0.000 0.534 144 D N 2.523 122.930 120.400 0.012 0.000 2.473 144 D HA 0.129 4.772 4.640 0.004 0.000 0.253 144 D C -0.444 175.835 176.300 -0.035 0.000 1.233 144 D CA -0.419 53.626 54.000 0.073 0.000 0.908 144 D CB 0.580 41.412 40.800 0.054 0.000 1.170 144 D HN 0.444 nan 8.370 nan 0.000 0.558 145 F N 1.451 121.456 119.950 0.091 0.000 2.797 145 F HA 0.067 4.596 4.527 0.004 0.000 0.302 145 F C 1.879 177.738 175.800 0.099 0.000 1.130 145 F CA 0.264 58.306 58.000 0.070 0.000 1.387 145 F CB 0.279 39.307 39.000 0.047 0.000 1.107 145 F HN 0.500 nan 8.300 nan 0.000 0.577 146 H N 0.331 119.481 119.070 0.134 0.000 2.545 146 H HA 0.229 4.788 4.556 0.005 0.000 0.283 146 H C 0.488 175.838 175.328 0.037 0.000 0.997 146 H CA 0.532 56.628 56.048 0.080 0.000 1.269 146 H CB 0.446 30.249 29.762 0.069 0.000 1.451 146 H HN 0.138 nan 8.280 nan 0.000 0.508 147 K N -1.346 119.000 120.400 -0.091 0.000 2.533 147 K HA 0.402 4.725 4.320 0.004 0.000 0.284 147 K C -1.370 175.188 176.600 -0.070 0.000 1.025 147 K CA -0.933 55.260 56.287 -0.157 0.000 0.900 147 K CB 1.546 33.965 32.500 -0.136 0.000 1.519 147 K HN -0.125 nan 8.250 nan 0.000 0.432 148 T N 2.977 117.489 114.554 -0.070 0.000 2.821 148 T HA 0.350 4.702 4.350 0.004 0.000 0.307 148 T C -2.507 172.176 174.700 -0.029 0.000 1.034 148 T CA -1.243 60.827 62.100 -0.050 0.000 0.953 148 T CB 1.068 69.901 68.868 -0.058 0.000 0.968 148 T HN 0.395 nan 8.240 nan 0.000 0.462 149 P HA 0.283 nan 4.420 nan 0.000 0.270 149 P C -0.234 177.062 177.300 -0.007 0.000 1.227 149 P CA -0.508 62.593 63.100 0.002 0.000 0.788 149 P CB 0.367 32.077 31.700 0.018 0.000 0.926 150 A N 1.408 124.227 122.820 -0.002 0.000 2.507 150 A HA 0.293 4.615 4.320 0.004 0.000 0.235 150 A C 1.723 179.304 177.584 -0.005 0.000 1.070 150 A CA 0.481 52.515 52.037 -0.005 0.000 0.768 150 A CB -0.630 18.370 19.000 0.000 0.000 1.011 150 A HN 0.610 nan 8.150 nan 0.000 0.502 151 A N 0.691 123.506 122.820 -0.007 0.000 1.917 151 A HA -0.183 4.140 4.320 0.004 0.000 0.219 151 A C 1.883 179.472 177.584 0.007 0.000 1.182 151 A CA 2.379 54.413 52.037 -0.004 0.000 0.633 151 A CB -0.593 18.404 19.000 -0.006 0.000 0.819 151 A HN 0.978 nan 8.150 nan 0.000 0.448 152 E N -0.144 120.062 120.200 0.010 0.000 2.153 152 E HA -0.197 4.156 4.350 0.004 0.000 0.194 152 E C 1.891 178.490 176.600 -0.002 0.000 0.988 152 E CA 1.609 58.016 56.400 0.011 0.000 0.811 152 E CB -0.183 29.525 29.700 0.012 0.000 0.746 152 E HN 0.620 nan 8.360 nan 0.000 0.466 153 E N 0.163 120.365 120.200 0.003 0.000 2.106 153 E HA -0.096 4.257 4.350 0.004 0.000 0.192 153 E C 1.910 178.514 176.600 0.007 0.000 0.984 153 E CA 1.303 57.709 56.400 0.010 0.000 0.806 153 E CB -0.332 29.381 29.700 0.022 0.000 0.750 153 E HN 0.430 nan 8.360 nan 0.000 0.458 154 I N -0.275 120.296 120.570 0.000 0.000 2.163 154 I HA -0.271 3.902 4.170 0.004 0.000 0.243 154 I C 2.238 178.346 176.117 -0.015 0.000 1.085 154 I CA 0.939 62.233 61.300 -0.010 0.000 1.347 154 I CB -0.339 37.653 38.000 -0.014 0.000 1.044 154 I HN 0.042 nan 8.210 nan 0.000 0.408 155 V N 0.428 120.338 119.914 -0.007 0.000 2.287 155 V HA -0.288 3.834 4.120 0.004 0.000 0.248 155 V C 2.521 178.568 176.094 -0.079 0.000 1.053 155 V CA 1.717 64.009 62.300 -0.013 0.000 1.027 155 V CB -0.690 31.150 31.823 0.028 0.000 0.646 155 V HN 0.464 nan 8.190 nan 0.000 0.447 156 Q N -0.319 119.432 119.800 -0.080 0.000 2.167 156 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 156 Q C 2.390 178.353 176.000 -0.062 0.000 0.970 156 Q CA 1.320 57.064 55.803 -0.098 0.000 0.855 156 Q CB -0.338 28.360 28.738 -0.067 0.000 0.911 156 Q HN 0.620 nan 8.270 nan 0.000 0.438 157 R N 0.132 120.609 120.500 -0.038 0.000 2.066 157 R HA -0.023 4.319 4.340 0.004 0.000 0.232 157 R C 2.487 178.738 176.300 -0.082 0.000 1.131 157 R CA 0.851 56.915 56.100 -0.060 0.000 0.955 157 R CB -0.332 29.927 30.300 -0.068 0.000 0.851 157 R HN 0.195 nan 8.270 nan 0.000 0.432 158 L N 0.271 121.457 121.223 -0.062 0.000 2.083 158 L HA -0.164 4.178 4.340 0.004 0.000 0.209 158 L C 2.530 179.378 176.870 -0.036 0.000 1.083 158 L CA 1.371 56.186 54.840 -0.043 0.000 0.752 158 L CB -0.327 41.724 42.059 -0.012 0.000 0.899 158 L HN 0.160 nan 8.230 nan 0.000 0.433 159 R N 0.018 120.480 120.500 -0.064 0.000 2.092 159 R HA -0.171 4.172 4.340 0.004 0.000 0.231 159 R C 2.291 178.559 176.300 -0.052 0.000 1.119 159 R CA 1.136 57.190 56.100 -0.077 0.000 0.970 159 R CB -0.237 29.948 30.300 -0.191 0.000 0.864 159 R HN 0.263 nan 8.270 nan 0.000 0.440 160 K N 0.942 121.310 120.400 -0.053 0.000 2.097 160 K HA -0.100 4.222 4.320 0.004 0.000 0.205 160 K C 2.048 178.630 176.600 -0.030 0.000 1.050 160 K CA 1.235 57.502 56.287 -0.033 0.000 0.938 160 K CB 0.058 32.544 32.500 -0.024 0.000 0.718 160 K HN 0.076 nan 8.250 nan 0.000 0.442 161 M N 0.572 120.145 119.600 -0.045 0.000 2.117 161 M HA -0.212 4.270 4.480 0.004 0.000 0.262 161 M C 2.212 178.514 176.300 0.002 0.000 1.065 161 M CA 1.702 56.983 55.300 -0.032 0.000 1.114 161 M CB -0.200 32.375 32.600 -0.042 0.000 1.361 161 M HN 0.188 nan 8.290 nan 0.000 0.408 162 Q N 0.214 120.019 119.800 0.008 0.000 2.084 162 Q HA -0.205 4.138 4.340 0.004 0.000 0.202 162 Q C 1.888 177.907 176.000 0.030 0.000 0.978 162 Q CA 1.514 57.334 55.803 0.028 0.000 0.844 162 Q CB -0.254 28.504 28.738 0.034 0.000 0.898 162 Q HN 0.603 nan 8.270 nan 0.000 0.426 163 E N 0.587 120.797 120.200 0.017 0.000 2.118 163 E HA -0.159 4.194 4.350 0.004 0.000 0.195 163 E C 1.728 178.344 176.600 0.027 0.000 0.992 163 E CA 0.794 57.206 56.400 0.020 0.000 0.804 163 E CB -0.041 29.666 29.700 0.011 0.000 0.741 163 E HN 0.325 nan 8.360 nan 0.000 0.458 164 L N -0.531 120.705 121.223 0.022 0.000 2.599 164 L HA 0.104 4.447 4.340 0.004 0.000 0.230 164 L C 1.296 178.187 176.870 0.034 0.000 1.141 164 L CA 0.407 55.261 54.840 0.024 0.000 0.877 164 L CB 0.030 42.098 42.059 0.015 0.000 1.009 164 L HN 0.326 nan 8.230 nan 0.000 0.447 165 G N -0.177 108.656 108.800 0.055 0.000 2.144 165 G HA2 -0.233 3.730 3.960 0.004 0.000 0.218 165 G HA3 -0.233 3.730 3.960 0.004 0.000 0.218 165 G C 0.427 175.409 174.900 0.136 0.000 0.988 165 G CA -0.141 45.020 45.100 0.102 0.000 0.659 165 G HN 0.472 nan 8.290 nan 0.000 0.522 166 A N 0.292 123.163 122.820 0.085 0.000 2.565 166 A HA 0.426 4.748 4.320 0.004 0.000 0.237 166 A C 1.359 179.016 177.584 0.122 0.000 1.053 166 A CA 1.097 53.189 52.037 0.093 0.000 0.755 166 A CB 0.257 19.290 19.000 0.055 0.000 0.980 166 A HN 0.318 nan 8.150 nan 0.000 0.506 167 D N 1.065 121.555 120.400 0.150 0.000 2.149 167 D HA -0.001 4.642 4.640 0.004 0.000 0.201 167 D C 0.225 176.568 176.300 0.073 0.000 0.972 167 D CA 1.568 55.632 54.000 0.108 0.000 0.835 167 D CB 0.101 40.970 40.800 0.115 0.000 0.966 167 D HN 0.583 nan 8.370 nan 0.000 0.476 168 I N 1.415 122.030 120.570 0.075 0.000 2.540 168 I HA 0.199 4.371 4.170 0.004 0.000 0.280 168 I C -2.705 173.445 176.117 0.056 0.000 1.083 168 I CA -2.038 59.299 61.300 0.060 0.000 1.080 168 I CB 2.677 40.714 38.000 0.060 0.000 1.205 168 I HN -0.394 nan 8.210 nan 0.000 0.459 169 P HA 0.073 nan 4.420 nan 0.000 0.266 169 P C -0.839 176.473 177.300 0.021 0.000 1.195 169 P CA -0.106 63.005 63.100 0.019 0.000 0.768 169 P CB 0.596 32.303 31.700 0.012 0.000 0.838 170 K N 3.752 124.151 120.400 -0.002 0.000 2.535 170 K HA 0.566 4.889 4.320 0.004 0.000 0.250 170 K C -1.871 174.674 176.600 -0.092 0.000 0.948 170 K CA -0.674 55.614 56.287 0.001 0.000 0.796 170 K CB 1.522 34.063 32.500 0.068 0.000 1.216 170 K HN 0.428 nan 8.250 nan 0.000 0.432 171 I N 2.557 123.072 120.570 -0.092 0.000 2.619 171 I HA 0.584 4.756 4.170 0.004 0.000 0.292 171 I C -1.599 174.428 176.117 -0.150 0.000 1.100 171 I CA -0.534 60.662 61.300 -0.174 0.000 1.043 171 I CB 2.067 39.991 38.000 -0.128 0.000 1.239 171 I HN 0.799 nan 8.210 nan 0.000 0.420 172 A N 7.391 130.072 122.820 -0.232 0.000 2.343 172 A HA 0.780 5.103 4.320 0.004 0.000 0.308 172 A C -1.174 176.274 177.584 -0.227 0.000 1.092 172 A CA -0.466 51.458 52.037 -0.189 0.000 0.751 172 A CB 1.436 20.341 19.000 -0.159 0.000 1.203 172 A HN 0.738 nan 8.150 nan 0.000 0.452 173 V N -0.146 119.652 119.914 -0.194 0.000 3.102 173 V HA 0.905 5.027 4.120 0.004 0.000 0.312 173 V C -0.533 175.450 176.094 -0.184 0.000 1.135 173 V CA -1.046 61.148 62.300 -0.176 0.000 1.022 173 V CB 1.913 33.674 31.823 -0.103 0.000 1.056 173 V HN 0.958 nan 8.190 nan 0.000 0.436 174 M N 4.593 124.102 119.600 -0.151 0.000 2.114 174 M HA 0.661 5.144 4.480 0.004 0.000 0.332 174 M C -2.793 173.453 176.300 -0.090 0.000 1.014 174 M CA -2.395 52.835 55.300 -0.116 0.000 0.956 174 M CB 1.826 34.380 32.600 -0.076 0.000 1.551 174 M HN 0.633 nan 8.290 nan 0.000 0.427 175 P HA 0.152 nan 4.420 nan 0.000 0.275 175 P C -0.993 176.266 177.300 -0.068 0.000 1.227 175 P CA 0.071 63.131 63.100 -0.066 0.000 0.781 175 P CB 0.798 32.468 31.700 -0.050 0.000 0.906 176 Q N 0.485 120.238 119.800 -0.078 0.000 2.396 176 Q HA 0.103 4.446 4.340 0.004 0.000 0.209 176 Q C 0.617 176.589 176.000 -0.048 0.000 0.906 176 Q CA 0.683 56.441 55.803 -0.075 0.000 0.927 176 Q CB 0.405 29.081 28.738 -0.104 0.000 1.069 176 Q HN 0.643 nan 8.270 nan 0.000 0.523 177 T N -4.139 110.390 114.554 -0.043 0.000 2.843 177 T HA 0.340 4.693 4.350 0.004 0.000 0.302 177 T C 0.220 174.902 174.700 -0.030 0.000 1.232 177 T CA -0.919 61.163 62.100 -0.031 0.000 1.009 177 T CB 1.783 70.633 68.868 -0.029 0.000 1.254 177 T HN -0.185 nan 8.240 nan 0.000 0.504 178 K N 0.330 120.716 120.400 -0.023 0.000 2.097 178 K HA 0.002 4.325 4.320 0.004 0.000 0.206 178 K C 2.542 179.124 176.600 -0.029 0.000 1.049 178 K CA 1.355 57.628 56.287 -0.022 0.000 0.933 178 K CB -0.584 31.907 32.500 -0.015 0.000 0.717 178 K HN 0.691 nan 8.250 nan 0.000 0.442 179 A N 1.990 124.792 122.820 -0.029 0.000 1.948 179 A HA -0.242 4.081 4.320 0.004 0.000 0.220 179 A C 1.544 179.103 177.584 -0.042 0.000 1.177 179 A CA 2.033 54.050 52.037 -0.034 0.000 0.636 179 A CB -0.454 18.529 19.000 -0.028 0.000 0.815 179 A HN 0.202 nan 8.150 nan 0.000 0.449 180 D N -0.353 120.021 120.400 -0.043 0.000 2.178 180 D HA -0.090 4.553 4.640 0.004 0.000 0.201 180 D C 2.043 178.310 176.300 -0.055 0.000 0.980 180 D CA 1.296 55.267 54.000 -0.049 0.000 0.842 180 D CB -0.346 40.422 40.800 -0.053 0.000 0.948 180 D HN 0.260 nan 8.370 nan 0.000 0.472 181 V N 1.073 120.956 119.914 -0.052 0.000 2.295 181 V HA -0.223 3.900 4.120 0.004 0.000 0.246 181 V C 2.623 178.671 176.094 -0.078 0.000 1.049 181 V CA 1.177 63.444 62.300 -0.055 0.000 1.024 181 V CB -0.508 31.291 31.823 -0.040 0.000 0.648 181 V HN 0.214 nan 8.190 nan 0.000 0.447 182 L N -0.358 120.816 121.223 -0.081 0.000 2.131 182 L HA -0.153 4.190 4.340 0.004 0.000 0.210 182 L C 2.606 179.407 176.870 -0.116 0.000 1.092 182 L CA 1.713 56.485 54.840 -0.114 0.000 0.759 182 L CB -1.092 40.913 42.059 -0.090 0.000 0.903 182 L HN 0.347 nan 8.230 nan 0.000 0.435 183 T N 0.481 114.986 114.554 -0.081 0.000 2.746 183 T HA -0.173 4.180 4.350 0.004 0.000 0.267 183 T C 1.924 176.581 174.700 -0.072 0.000 1.039 183 T CA 1.050 63.109 62.100 -0.067 0.000 1.142 183 T CB -0.167 68.671 68.868 -0.049 0.000 0.866 183 T HN 0.185 nan 8.240 nan 0.000 0.444 184 L N 0.977 122.155 121.223 -0.075 0.000 2.046 184 L HA -0.015 4.328 4.340 0.004 0.000 0.208 184 L C 2.164 178.981 176.870 -0.088 0.000 1.077 184 L CA 1.749 56.548 54.840 -0.068 0.000 0.747 184 L CB -0.943 41.079 42.059 -0.061 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 L N -0.607 120.526 121.223 -0.151 0.000 2.056 185 L HA -0.200 4.143 4.340 0.004 0.000 0.207 185 L C 2.495 179.222 176.870 -0.238 0.000 1.078 185 L CA 1.571 56.252 54.840 -0.265 0.000 0.749 185 L CB -0.973 40.774 42.059 -0.519 0.000 0.901 185 L HN 0.238 nan 8.230 nan 0.000 0.433 186 T N 0.097 114.542 114.554 -0.182 0.000 2.684 186 T HA -0.211 4.142 4.350 0.004 0.000 0.267 186 T C 2.007 176.679 174.700 -0.047 0.000 1.036 186 T CA 1.492 63.527 62.100 -0.110 0.000 1.148 186 T CB -0.220 68.601 68.868 -0.079 0.000 0.863 186 T HN 0.463 nan 8.240 nan 0.000 0.436 187 A N 1.110 123.909 122.820 -0.036 0.000 1.933 187 A HA -0.126 4.197 4.320 0.004 0.000 0.218 187 A C 2.550 180.147 177.584 0.022 0.000 1.175 187 A CA 2.103 54.141 52.037 0.002 0.000 0.628 187 A CB -1.206 17.790 19.000 -0.005 0.000 0.814 187 A HN 0.489 nan 8.150 nan 0.000 0.444 188 T N -0.275 114.282 114.554 0.006 0.000 2.708 188 T HA -0.134 4.218 4.350 0.004 0.000 0.266 188 T C 1.890 176.629 174.700 0.066 0.000 1.037 188 T CA 1.666 63.791 62.100 0.041 0.000 1.146 188 T CB -0.502 68.394 68.868 0.048 0.000 0.865 188 T HN 0.160 nan 8.240 nan 0.000 0.435 189 V N 1.578 121.525 119.914 0.055 0.000 2.295 189 V HA -0.175 3.948 4.120 0.004 0.000 0.246 189 V C 2.556 178.681 176.094 0.051 0.000 1.049 189 V CA 1.696 64.043 62.300 0.077 0.000 1.024 189 V CB -0.578 31.290 31.823 0.074 0.000 0.648 189 V HN 0.544 nan 8.190 nan 0.000 0.447 190 E N -0.603 119.625 120.200 0.046 0.000 2.106 190 E HA -0.274 4.078 4.350 0.004 0.000 0.192 190 E C 2.115 178.770 176.600 0.092 0.000 0.984 190 E CA 1.583 58.014 56.400 0.053 0.000 0.806 190 E CB -0.242 29.508 29.700 0.082 0.000 0.750 190 E HN 0.491 nan 8.360 nan 0.000 0.458 191 M N 1.091 120.779 119.600 0.147 0.000 2.108 191 M HA -0.204 4.278 4.480 0.004 0.000 0.261 191 M C 1.990 178.366 176.300 0.126 0.000 1.066 191 M CA 1.609 57.045 55.300 0.226 0.000 1.107 191 M CB -0.036 32.653 32.600 0.148 0.000 1.356 191 M HN -0.099 nan 8.290 nan 0.000 0.406 192 Q N 0.350 120.190 119.800 0.066 0.000 1.967 192 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 192 Q C 2.157 178.140 176.000 -0.028 0.000 0.985 192 Q CA 2.319 58.142 55.803 0.032 0.000 0.839 192 Q CB -0.663 28.101 28.738 0.043 0.000 0.906 192 Q HN 0.693 nan 8.270 nan 0.000 0.423 193 E N -0.101 120.067 120.200 -0.054 0.000 2.150 193 E HA -0.119 4.234 4.350 0.004 0.000 0.193 193 E C 2.138 178.615 176.600 -0.205 0.000 0.985 193 E CA 0.552 56.896 56.400 -0.093 0.000 0.814 193 E CB 0.134 29.793 29.700 -0.068 0.000 0.752 193 E HN 0.173 nan 8.360 nan 0.000 0.466 194 R N -0.598 119.672 120.500 -0.383 0.000 2.075 194 R HA 0.020 4.362 4.340 0.004 0.000 0.220 194 R C 1.185 176.972 176.300 -0.856 0.000 1.118 194 R CA 1.119 56.683 56.100 -0.894 0.000 0.986 194 R CB 0.083 29.316 30.300 -1.778 0.000 0.884 194 R HN 0.291 nan 8.270 nan 0.000 0.439 195 Y N -0.755 119.554 120.300 0.015 0.000 2.476 195 Y HA 0.420 4.972 4.550 0.004 0.000 0.274 195 Y C 0.650 176.559 175.900 0.015 0.000 1.120 195 Y CA -0.718 57.391 58.100 0.014 0.000 1.214 195 Y CB -0.140 38.328 38.460 0.013 0.000 1.285 195 Y HN -0.103 nan 8.280 nan 0.000 0.520 196 A N 1.779 124.689 122.820 0.151 0.000 2.511 196 A HA 0.283 4.606 4.320 0.004 0.000 0.242 196 A C 0.221 177.844 177.584 0.064 0.000 1.069 196 A CA 0.790 52.885 52.037 0.096 0.000 0.763 196 A CB -0.264 18.780 19.000 0.074 0.000 1.001 196 A HN 0.454 nan 8.150 nan 0.000 0.498 197 D N 0.651 121.085 120.400 0.057 0.000 2.620 197 D HA 0.183 4.825 4.640 0.004 0.000 0.260 197 D C 0.161 176.481 176.300 0.033 0.000 1.367 197 D CA -0.251 53.773 54.000 0.040 0.000 0.805 197 D CB -0.118 40.705 40.800 0.039 0.000 1.096 197 D HN 0.739 nan 8.370 nan 0.000 0.488 198 R N -1.873 118.649 120.500 0.037 0.000 2.741 198 R HA 0.577 4.919 4.340 0.004 0.000 0.274 198 R C -3.413 172.907 176.300 0.035 0.000 1.029 198 R CA -1.565 54.554 56.100 0.032 0.000 0.880 198 R CB -0.014 30.307 30.300 0.035 0.000 1.264 198 R HN -0.292 nan 8.270 nan 0.000 0.465 199 P HA 0.264 nan 4.420 nan 0.000 0.272 199 P C -0.622 176.702 177.300 0.040 0.000 1.223 199 P CA -0.180 62.940 63.100 0.033 0.000 0.784 199 P CB 0.509 32.225 31.700 0.027 0.000 0.923 200 I N 2.219 122.814 120.570 0.042 0.000 2.647 200 I HA 0.435 4.607 4.170 0.004 0.000 0.295 200 I C -0.169 175.978 176.117 0.050 0.000 1.078 200 I CA -0.879 60.449 61.300 0.045 0.000 1.048 200 I CB 2.085 40.114 38.000 0.049 0.000 1.239 200 I HN 0.121 nan 8.210 nan 0.000 0.421 201 I N 4.097 124.700 120.570 0.054 0.000 2.406 201 I HA 0.386 4.559 4.170 0.004 0.000 0.290 201 I C -0.129 176.027 176.117 0.065 0.000 0.999 201 I CA -0.292 61.051 61.300 0.073 0.000 1.124 201 I CB 2.151 40.214 38.000 0.105 0.000 1.289 201 I HN 0.603 nan 8.210 nan 0.000 0.441 202 T N 4.723 119.318 114.554 0.068 0.000 2.906 202 T HA 0.868 5.221 4.350 0.004 0.000 0.295 202 T C -0.637 174.096 174.700 0.054 0.000 1.061 202 T CA -0.855 61.270 62.100 0.042 0.000 1.000 202 T CB 2.110 70.994 68.868 0.027 0.000 1.103 202 T HN 0.634 nan 8.240 nan 0.000 0.486 203 M N 0.253 119.864 119.600 0.018 0.000 2.471 203 M HA 0.643 5.125 4.480 0.004 0.000 0.284 203 M C -1.304 174.973 176.300 -0.038 0.000 1.203 203 M CA -0.875 54.434 55.300 0.014 0.000 0.915 203 M CB 2.139 34.766 32.600 0.046 0.000 1.734 203 M HN 0.589 nan 8.290 nan 0.000 0.485 204 S N 2.921 118.601 115.700 -0.033 0.000 2.433 204 S HA 0.713 5.185 4.470 0.004 0.000 0.310 204 S C -0.391 174.177 174.600 -0.053 0.000 1.097 204 S CA -0.725 57.441 58.200 -0.057 0.000 1.103 204 S CB 0.817 63.990 63.200 -0.044 0.000 0.992 204 S HN 0.781 nan 8.310 nan 0.000 0.469 205 M N 3.311 122.859 119.600 -0.087 0.000 2.159 205 M HA 0.416 4.899 4.480 0.004 0.000 0.293 205 M C 0.628 176.909 176.300 -0.032 0.000 1.186 205 M CA -0.008 55.249 55.300 -0.071 0.000 1.073 205 M CB 0.871 33.391 32.600 -0.134 0.000 1.419 205 M HN 1.077 nan 8.290 nan 0.000 0.490 206 S N -0.749 114.947 115.700 -0.007 0.000 3.860 206 S HA -0.130 4.342 4.470 0.004 0.000 0.712 206 S C 0.180 174.786 174.600 0.009 0.000 1.287 206 S CA 0.456 58.661 58.200 0.009 0.000 1.330 206 S CB -0.438 62.765 63.200 0.006 0.000 0.442 206 S HN 0.866 nan 8.310 nan 0.000 0.798 207 K N 0.678 121.085 120.400 0.013 0.000 2.103 207 K HA -0.105 4.218 4.320 0.004 0.000 0.207 207 K C 2.472 179.079 176.600 0.011 0.000 1.048 207 K CA 1.912 58.208 56.287 0.014 0.000 0.930 207 K CB -0.785 31.724 32.500 0.014 0.000 0.716 207 K HN 0.930 nan 8.250 nan 0.000 0.444 208 T N -1.993 112.564 114.554 0.005 0.000 2.995 208 T HA -0.045 4.308 4.350 0.004 0.000 0.269 208 T C 1.882 176.582 174.700 0.000 0.000 1.091 208 T CA 1.020 63.120 62.100 0.002 0.000 1.128 208 T CB -0.184 68.681 68.868 -0.005 0.000 0.891 208 T HN 0.240 nan 8.240 nan 0.000 0.492 209 G N 0.492 109.291 108.800 -0.003 0.000 3.026 209 G HA2 0.157 4.120 3.960 0.004 0.000 0.208 209 G HA3 0.157 4.120 3.960 0.004 0.000 0.208 209 G C 1.329 176.237 174.900 0.014 0.000 1.169 209 G CA 0.196 45.294 45.100 -0.004 0.000 0.788 209 G HN 0.405 nan 8.290 nan 0.000 0.533 210 V N 0.896 120.823 119.914 0.022 0.000 2.469 210 V HA -0.162 3.961 4.120 0.004 0.000 0.251 210 V C 2.464 178.586 176.094 0.048 0.000 1.064 210 V CA 1.795 64.116 62.300 0.034 0.000 1.066 210 V CB -0.250 31.593 31.823 0.032 0.000 0.667 210 V HN 0.512 nan 8.190 nan 0.000 0.461 211 I N 0.621 121.221 120.570 0.050 0.000 2.248 211 I HA -0.284 3.888 4.170 0.004 0.000 0.248 211 I C 2.573 178.749 176.117 0.097 0.000 1.107 211 I CA 2.222 63.568 61.300 0.077 0.000 1.373 211 I CB -0.167 37.882 38.000 0.082 0.000 1.055 211 I HN 0.617 nan 8.210 nan 0.000 0.418 212 S N 0.407 116.150 115.700 0.072 0.000 2.447 212 S HA -0.129 4.344 4.470 0.004 0.000 0.233 212 S C 1.959 176.613 174.600 0.091 0.000 1.006 212 S CA 0.573 58.820 58.200 0.080 0.000 0.957 212 S CB -0.454 62.769 63.200 0.038 0.000 0.773 212 S HN 0.534 nan 8.310 nan 0.000 0.507 213 R N 0.243 120.792 120.500 0.082 0.000 2.246 213 R HA 0.344 4.687 4.340 0.004 0.000 0.199 213 R C 1.680 178.026 176.300 0.078 0.000 0.984 213 R CA 0.666 56.819 56.100 0.089 0.000 1.015 213 R CB -0.209 30.142 30.300 0.086 0.000 0.930 213 R HN 0.437 nan 8.270 nan 0.000 0.475 214 L N -1.046 120.223 121.223 0.077 0.000 2.425 214 L HA 0.272 4.614 4.340 0.004 0.000 0.215 214 L C 1.581 178.488 176.870 0.062 0.000 1.065 214 L CA 0.162 55.039 54.840 0.063 0.000 0.842 214 L CB 0.164 42.258 42.059 0.058 0.000 1.033 214 L HN 0.000 nan 8.230 nan 0.000 0.474 215 A N 0.238 123.118 122.820 0.099 0.000 2.577 215 A HA 0.399 4.722 4.320 0.004 0.000 0.280 215 A C 1.815 179.450 177.584 0.086 0.000 1.331 215 A CA 0.390 52.479 52.037 0.086 0.000 0.935 215 A CB -0.626 18.499 19.000 0.208 0.000 1.082 215 A HN 0.311 nan 8.150 nan 0.000 0.525 216 G N -0.015 108.831 108.800 0.076 0.000 2.432 216 G HA2 -0.238 3.724 3.960 0.004 0.000 0.219 216 G HA3 -0.238 3.724 3.960 0.004 0.000 0.219 216 G C 1.286 176.205 174.900 0.032 0.000 1.135 216 G CA 1.094 46.239 45.100 0.075 0.000 0.767 216 G HN 0.641 nan 8.290 nan 0.000 0.550 217 E N -0.470 119.727 120.200 -0.004 0.000 2.072 217 E HA -0.058 4.294 4.350 0.004 0.000 0.191 217 E C 2.466 179.023 176.600 -0.073 0.000 0.985 217 E CA 0.949 57.341 56.400 -0.013 0.000 0.801 217 E CB -0.110 29.601 29.700 0.017 0.000 0.750 217 E HN 0.218 nan 8.360 nan 0.000 0.452 218 V N -0.414 119.384 119.914 -0.194 0.000 2.649 218 V HA -0.103 4.020 4.120 0.004 0.000 0.248 218 V C 1.255 177.122 176.094 -0.378 0.000 1.054 218 V CA 1.285 63.369 62.300 -0.360 0.000 1.073 218 V CB -0.222 31.257 31.823 -0.574 0.000 0.699 218 V HN 0.270 nan 8.190 nan 0.000 0.463 219 F N 0.803 120.764 119.950 0.018 0.000 2.656 219 F HA 0.533 5.061 4.527 0.002 0.000 0.291 219 F C 1.705 177.515 175.800 0.017 0.000 1.122 219 F CA 0.532 58.541 58.000 0.015 0.000 1.427 219 F CB 0.153 39.162 39.000 0.015 0.000 1.125 219 F HN 0.272 nan 8.300 nan 0.000 0.583 220 G N 0.230 109.121 108.800 0.153 0.000 2.189 220 G HA2 -0.089 3.874 3.960 0.004 0.000 0.113 220 G HA3 -0.089 3.874 3.960 0.004 0.000 0.113 220 G C -0.219 174.735 174.900 0.090 0.000 1.038 220 G CA -0.059 45.102 45.100 0.102 0.000 0.704 220 G HN 0.304 nan 8.290 nan 0.000 0.490 221 S N -0.378 115.376 115.700 0.090 0.000 2.449 221 S HA 0.751 5.224 4.470 0.004 0.000 0.310 221 S C 1.207 175.838 174.600 0.051 0.000 1.096 221 S CA 0.693 58.937 58.200 0.074 0.000 1.095 221 S CB 1.426 64.679 63.200 0.088 0.000 1.007 221 S HN 1.501 nan 8.310 nan 0.000 0.474 222 A N 3.610 126.454 122.820 0.039 0.000 2.178 222 A HA 0.717 5.040 4.320 0.004 0.000 0.211 222 A C 0.831 178.417 177.584 0.002 0.000 1.157 222 A CA 0.619 52.668 52.037 0.019 0.000 0.780 222 A CB -0.209 18.802 19.000 0.018 0.000 0.828 222 A HN 1.254 nan 8.150 nan 0.000 0.476 223 A N -2.171 120.652 122.820 0.004 0.000 2.609 223 A HA 0.723 5.046 4.320 0.004 0.000 0.291 223 A C -0.509 177.064 177.584 -0.018 0.000 1.096 223 A CA 0.168 52.184 52.037 -0.035 0.000 0.684 223 A CB 0.862 19.815 19.000 -0.079 0.000 1.282 223 A HN 0.547 nan 8.150 nan 0.000 0.412 224 T N -0.360 114.151 114.554 -0.070 0.000 2.932 224 T HA 0.625 4.977 4.350 0.004 0.000 0.318 224 T C -1.848 172.809 174.700 -0.072 0.000 1.265 224 T CA -0.304 61.808 62.100 0.020 0.000 1.036 224 T CB 0.448 69.350 68.868 0.057 0.000 1.209 224 T HN 0.542 nan 8.240 nan 0.000 0.484 225 F N 2.042 122.013 119.950 0.036 0.000 2.408 225 F HA 0.693 5.223 4.527 0.003 0.000 0.344 225 F C 1.162 176.972 175.800 0.017 0.000 1.112 225 F CA -0.075 57.942 58.000 0.029 0.000 1.096 225 F CB 1.756 40.777 39.000 0.034 0.000 1.129 225 F HN 0.731 nan 8.300 nan 0.000 0.486 226 G N 0.575 109.460 108.800 0.143 0.000 2.630 226 G HA2 0.712 4.674 3.960 0.004 0.000 0.296 226 G HA3 0.712 4.674 3.960 0.004 0.000 0.296 226 G C -1.700 173.220 174.900 0.033 0.000 1.285 226 G CA -1.022 44.123 45.100 0.075 0.000 0.958 226 G HN 0.839 nan 8.290 nan 0.000 0.479 227 A N -0.233 122.589 122.820 0.002 0.000 2.306 227 A HA 0.659 4.981 4.320 0.004 0.000 0.314 227 A C 0.824 178.337 177.584 -0.118 0.000 1.164 227 A CA -0.470 51.543 52.037 -0.040 0.000 0.822 227 A CB 1.395 20.389 19.000 -0.011 0.000 1.130 227 A HN 0.709 nan 8.150 nan 0.000 0.496 228 V N 2.418 122.193 119.914 -0.232 0.000 2.339 228 V HA -0.033 4.090 4.120 0.004 0.000 0.234 228 V C 2.124 178.134 176.094 -0.140 0.000 1.053 228 V CA 1.802 63.913 62.300 -0.314 0.000 1.042 228 V CB -0.690 30.648 31.823 -0.807 0.000 0.678 228 V HN 0.962 nan 8.190 nan 0.000 0.475 229 K N -0.348 120.003 120.400 -0.083 0.000 2.240 229 K HA 0.244 4.567 4.320 0.004 0.000 0.202 229 K C 0.103 176.703 176.600 0.000 0.000 1.053 229 K CA 0.509 56.787 56.287 -0.014 0.000 0.973 229 K CB 0.359 32.874 32.500 0.026 0.000 0.924 229 K HN 0.283 nan 8.250 nan 0.000 0.477 230 K N 0.463 120.871 120.400 0.013 0.000 2.535 230 K HA 0.426 4.749 4.320 0.004 0.000 0.250 230 K C -1.366 175.250 176.600 0.027 0.000 0.948 230 K CA -0.506 55.793 56.287 0.021 0.000 0.796 230 K CB 2.390 34.906 32.500 0.027 0.000 1.216 230 K HN 0.042 nan 8.250 nan 0.000 0.432 231 A N 1.014 123.851 122.820 0.028 0.000 2.272 231 A HA 0.251 4.573 4.320 0.004 0.000 0.275 231 A C 1.276 178.879 177.584 0.031 0.000 1.096 231 A CA -0.121 51.940 52.037 0.041 0.000 0.822 231 A CB 1.165 20.197 19.000 0.053 0.000 1.088 231 A HN 0.745 nan 8.150 nan 0.000 0.495 232 S N -0.435 115.278 115.700 0.022 0.000 2.371 232 S HA 0.162 4.635 4.470 0.004 0.000 0.224 232 S C 0.960 175.586 174.600 0.043 0.000 1.029 232 S CA 1.232 59.441 58.200 0.015 0.000 0.978 232 S CB -0.416 62.779 63.200 -0.009 0.000 0.833 232 S HN 1.337 nan 8.310 nan 0.000 0.466 233 A N 1.395 124.237 122.820 0.036 0.000 2.306 233 A HA 0.754 5.077 4.320 0.004 0.000 0.330 233 A C -2.730 174.895 177.584 0.068 0.000 1.146 233 A CA -1.808 50.290 52.037 0.102 0.000 0.827 233 A CB 0.197 19.227 19.000 0.050 0.000 1.178 233 A HN 0.333 nan 8.150 nan 0.000 0.490 234 P HA 0.378 nan 4.420 nan 0.000 0.269 234 P C 0.856 178.176 177.300 0.033 0.000 1.209 234 P CA 1.608 64.742 63.100 0.057 0.000 0.776 234 P CB 0.757 32.498 31.700 0.069 0.000 0.876 235 G N 0.481 109.299 108.800 0.031 0.000 2.176 235 G HA2 -0.073 3.889 3.960 0.004 0.000 0.232 235 G HA3 -0.073 3.889 3.960 0.004 0.000 0.232 235 G C 0.400 175.320 174.900 0.033 0.000 0.986 235 G CA -0.076 45.040 45.100 0.027 0.000 0.643 235 G HN 0.830 nan 8.290 nan 0.000 0.522 236 A N 0.068 122.911 122.820 0.038 0.000 2.366 236 A HA 0.786 5.109 4.320 0.004 0.000 0.249 236 A C 0.748 178.354 177.584 0.037 0.000 1.084 236 A CA 0.340 52.406 52.037 0.048 0.000 0.794 236 A CB 0.242 19.276 19.000 0.057 0.000 1.034 236 A HN 1.632 nan 8.150 nan 0.000 0.491 237 I N -1.158 119.435 120.570 0.038 0.000 3.133 237 I HA 0.686 4.859 4.170 0.004 0.000 0.311 237 I C 0.431 176.560 176.117 0.021 0.000 1.072 237 I CA -0.680 60.636 61.300 0.027 0.000 1.015 237 I CB 1.831 39.847 38.000 0.027 0.000 1.233 237 I HN 0.648 nan 8.210 nan 0.000 0.473 238 S N 1.583 117.289 115.700 0.011 0.000 2.579 238 S HA 0.117 4.589 4.470 0.004 0.000 0.275 238 S C 1.226 175.829 174.600 0.005 0.000 1.345 238 S CA -0.237 57.962 58.200 -0.001 0.000 1.031 238 S CB 1.442 64.640 63.200 -0.003 0.000 0.892 238 S HN 0.918 nan 8.310 nan 0.000 0.529 239 V N 0.144 120.055 119.914 -0.004 0.000 2.407 239 V HA -0.042 4.081 4.120 0.004 0.000 0.248 239 V C 2.596 178.702 176.094 0.021 0.000 1.055 239 V CA 1.747 64.058 62.300 0.017 0.000 1.049 239 V CB -2.047 29.798 31.823 0.036 0.000 0.662 239 V HN 1.033 nan 8.190 nan 0.000 0.455 240 A N 0.656 123.484 122.820 0.013 0.000 1.877 240 A HA -0.219 4.103 4.320 0.004 0.000 0.216 240 A C 1.980 179.570 177.584 0.011 0.000 1.186 240 A CA 2.076 54.119 52.037 0.011 0.000 0.620 240 A CB -0.855 18.150 19.000 0.007 0.000 0.822 240 A HN 0.574 nan 8.150 nan 0.000 0.443 241 D N -0.546 119.861 120.400 0.011 0.000 2.144 241 D HA -0.102 4.540 4.640 0.004 0.000 0.200 241 D C 1.851 178.161 176.300 0.017 0.000 0.978 241 D CA 1.107 55.115 54.000 0.013 0.000 0.833 241 D CB -0.376 40.432 40.800 0.014 0.000 0.961 241 D HN 0.328 nan 8.370 nan 0.000 0.470 242 L N 1.040 122.275 121.223 0.020 0.000 2.017 242 L HA -0.134 4.209 4.340 0.004 0.000 0.208 242 L C 2.292 179.172 176.870 0.018 0.000 1.073 242 L CA 1.658 56.512 54.840 0.024 0.000 0.745 242 L CB -0.451 41.626 42.059 0.030 0.000 0.894 242 L HN -0.189 nan 8.230 nan 0.000 0.432 243 R N -0.866 119.642 120.500 0.014 0.000 2.081 243 R HA -0.134 4.208 4.340 0.004 0.000 0.235 243 R C 2.166 178.470 176.300 0.008 0.000 1.131 243 R CA 2.161 58.264 56.100 0.006 0.000 0.960 243 R CB -0.976 29.325 30.300 0.002 0.000 0.856 243 R HN 0.443 nan 8.270 nan 0.000 0.436 244 T N -0.227 114.333 114.554 0.010 0.000 2.665 244 T HA -0.145 4.208 4.350 0.004 0.000 0.268 244 T C 1.756 176.466 174.700 0.016 0.000 1.035 244 T CA 1.773 63.880 62.100 0.012 0.000 1.151 244 T CB -0.310 68.564 68.868 0.011 0.000 0.862 244 T HN 0.039 nan 8.240 nan 0.000 0.438 245 V N 1.400 121.325 119.914 0.018 0.000 2.307 245 V HA -0.084 4.039 4.120 0.004 0.000 0.245 245 V C 2.509 178.617 176.094 0.024 0.000 1.045 245 V CA 1.370 63.683 62.300 0.021 0.000 1.024 245 V CB -0.725 31.111 31.823 0.023 0.000 0.651 245 V HN 0.433 nan 8.190 nan 0.000 0.449 246 L N -0.174 121.061 121.223 0.021 0.000 2.079 246 L HA -0.193 4.150 4.340 0.004 0.000 0.210 246 L C 2.619 179.513 176.870 0.040 0.000 1.081 246 L CA 1.983 56.835 54.840 0.020 0.000 0.752 246 L CB -1.076 40.983 42.059 0.000 0.000 0.896 246 L HN 0.361 nan 8.230 nan 0.000 0.433 247 T N 0.068 114.643 114.554 0.034 0.000 2.777 247 T HA -0.113 4.239 4.350 0.004 0.000 0.266 247 T C 1.935 176.682 174.700 0.077 0.000 1.040 247 T CA 1.204 63.342 62.100 0.063 0.000 1.141 247 T CB -0.170 68.720 68.868 0.037 0.000 0.868 247 T HN 0.177 nan 8.240 nan 0.000 0.444 248 I N 0.678 121.274 120.570 0.044 0.000 2.163 248 I HA -0.151 4.021 4.170 0.004 0.000 0.243 248 I C 2.238 178.371 176.117 0.027 0.000 1.085 248 I CA 1.258 62.575 61.300 0.028 0.000 1.347 248 I CB -0.324 37.686 38.000 0.017 0.000 1.044 248 I HN 0.189 nan 8.210 nan 0.000 0.408 249 L N -0.377 120.866 121.223 0.034 0.000 2.093 249 L HA -0.253 4.089 4.340 0.004 0.000 0.208 249 L C 2.652 179.547 176.870 0.042 0.000 1.085 249 L CA 1.265 56.118 54.840 0.021 0.000 0.755 249 L CB -0.686 41.381 42.059 0.012 0.000 0.904 249 L HN 0.323 nan 8.230 nan 0.000 0.435 250 H N 0.027 119.081 119.070 -0.027 0.000 2.423 250 H HA -0.125 4.433 4.556 0.004 0.000 0.297 250 H C 1.926 177.239 175.328 -0.025 0.000 1.075 250 H CA 1.508 57.540 56.048 -0.027 0.000 1.342 250 H CB 0.247 29.997 29.762 -0.021 0.000 1.395 250 H HN 0.346 nan 8.280 nan 0.000 0.530 251 Q N -0.367 119.393 119.800 -0.066 0.000 2.282 251 Q HA 0.321 4.664 4.340 0.004 0.000 0.206 251 Q C 0.575 176.525 176.000 -0.084 0.000 0.878 251 Q CA 0.062 55.797 55.803 -0.114 0.000 0.944 251 Q CB 0.937 29.655 28.738 -0.033 0.000 1.100 251 Q HN 0.425 nan 8.270 nan 0.000 0.509 252 A N 0.000 122.781 122.820 -0.065 0.000 2.254 252 A HA 0.000 4.323 4.320 0.004 0.000 0.244 252 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 252 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486