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 3nr0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLKASSLRA LKLMHLATXX XXXTDENVIA LCHQAKTPVG NTDAIFIYPR DATA SEQUENCE FIPIARKTLK EQGTPEIRIC TSTNFPHGND DIDIALAETR AAIAYGADSV DATA SEQUENCE AVVFPYRALM AGNEQVGFDL VKACKEACAA ANVLLAVIIE TGELKDEALI DATA SEQUENCE RKASEISIKA GADNIVTSTG KVAVGATPES ARIMMEVIRD MGVEKTVGFI DATA SEQUENCE PVGGVRTAED AQKYLAIADE LFGADWADAR HYAFGASASL LASLLKALGH 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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 T N 0.069 114.631 114.554 0.014 0.000 2.896 3 T HA 0.126 4.485 4.350 0.014 0.000 0.263 3 T C 2.259 176.969 174.700 0.016 0.000 1.050 3 T CA 2.227 64.336 62.100 0.015 0.000 1.140 3 T CB -0.334 68.543 68.868 0.014 0.000 0.877 3 T HN 1.018 nan 8.240 nan 0.000 0.457 4 L N 0.798 122.030 121.223 0.015 0.000 2.179 4 L HA 0.257 4.605 4.340 0.014 0.000 0.208 4 L C 2.380 179.258 176.870 0.013 0.000 1.096 4 L CA 1.770 56.618 54.840 0.013 0.000 0.779 4 L CB -1.191 40.874 42.059 0.011 0.000 0.922 4 L HN 0.291 nan 8.230 nan 0.000 0.443 5 K N 0.017 120.427 120.400 0.016 0.000 2.062 5 K HA 0.129 4.458 4.320 0.014 0.000 0.205 5 K C 2.554 179.164 176.600 0.017 0.000 1.051 5 K CA 1.133 57.431 56.287 0.019 0.000 0.941 5 K CB -0.286 32.229 32.500 0.025 0.000 0.719 5 K HN 0.545 nan 8.250 nan 0.000 0.440 6 A N 1.441 124.271 122.820 0.018 0.000 1.933 6 A HA -0.176 4.152 4.320 0.014 0.000 0.218 6 A C 2.173 179.770 177.584 0.021 0.000 1.175 6 A CA 2.172 54.220 52.037 0.019 0.000 0.628 6 A CB -0.539 18.473 19.000 0.019 0.000 0.814 6 A HN 0.385 nan 8.150 nan 0.000 0.444 7 S N -1.387 114.326 115.700 0.022 0.000 2.458 7 S HA -0.011 4.468 4.470 0.014 0.000 0.223 7 S C 1.929 176.542 174.600 0.022 0.000 1.019 7 S CA 1.163 59.380 58.200 0.029 0.000 0.937 7 S CB -0.374 62.846 63.200 0.034 0.000 0.788 7 S HN 0.368 nan 8.310 nan 0.000 0.511 8 S N 1.853 117.557 115.700 0.007 0.000 2.368 8 S HA 0.037 4.515 4.470 0.014 0.000 0.225 8 S C 1.674 176.271 174.600 -0.005 0.000 1.030 8 S CA 1.243 59.436 58.200 -0.011 0.000 0.999 8 S CB -0.570 62.624 63.200 -0.010 0.000 0.844 8 S HN 0.436 nan 8.310 nan 0.000 0.459 9 L N 2.049 123.274 121.223 0.005 0.000 2.056 9 L HA 0.063 4.411 4.340 0.014 0.000 0.207 9 L C 2.330 179.212 176.870 0.021 0.000 1.078 9 L CA 1.633 56.476 54.840 0.004 0.000 0.749 9 L CB -0.655 41.406 42.059 0.005 0.000 0.901 9 L HN 0.151 nan 8.230 nan 0.000 0.433 10 R N -0.646 119.874 120.500 0.033 0.000 2.080 10 R HA -0.188 4.160 4.340 0.014 0.000 0.236 10 R C 2.115 178.469 176.300 0.090 0.000 1.137 10 R CA 1.654 57.785 56.100 0.051 0.000 0.943 10 R CB -0.399 29.930 30.300 0.048 0.000 0.846 10 R HN 0.470 nan 8.270 nan 0.000 0.431 11 A N 1.263 124.145 122.820 0.104 0.000 1.898 11 A HA -0.154 4.174 4.320 0.014 0.000 0.216 11 A C 2.203 179.870 177.584 0.137 0.000 1.181 11 A CA 1.251 53.400 52.037 0.187 0.000 0.620 11 A CB -0.657 18.345 19.000 0.003 0.000 0.819 11 A HN 0.474 nan 8.150 nan 0.000 0.442 12 L N -0.388 120.862 121.223 0.044 0.000 2.043 12 L HA -0.224 4.124 4.340 0.014 0.000 0.212 12 L C 2.167 179.077 176.870 0.066 0.000 1.075 12 L CA 2.038 56.897 54.840 0.031 0.000 0.752 12 L CB -0.227 41.827 42.059 -0.007 0.000 0.891 12 L HN 0.325 nan 8.230 nan 0.000 0.432 13 K N -0.485 119.957 120.400 0.069 0.000 2.432 13 K HA -0.006 4.322 4.320 0.014 0.000 0.196 13 K C 1.601 178.264 176.600 0.106 0.000 1.038 13 K CA 0.590 56.918 56.287 0.068 0.000 0.986 13 K CB 0.084 32.611 32.500 0.045 0.000 0.782 13 K HN 0.412 nan 8.250 nan 0.000 0.485 14 L N 0.445 121.763 121.223 0.159 0.000 2.607 14 L HA 0.181 4.529 4.340 0.014 0.000 0.228 14 L C 0.739 177.751 176.870 0.237 0.000 1.123 14 L CA -0.249 54.703 54.840 0.188 0.000 0.890 14 L CB 0.000 42.182 42.059 0.204 0.000 1.103 14 L HN 0.140 nan 8.230 nan 0.000 0.468 15 M N 0.316 120.060 119.600 0.240 0.000 2.238 15 M HA 0.041 4.529 4.480 0.014 0.000 0.350 15 M C -0.170 176.316 176.300 0.310 0.000 1.321 15 M CA 0.553 55.993 55.300 0.234 0.000 1.097 15 M CB 0.267 32.952 32.600 0.140 0.000 1.713 15 M HN 0.146 nan 8.290 nan 0.000 0.455 16 H N 3.964 123.049 119.070 0.025 0.000 2.741 16 H HA 0.238 4.801 4.556 0.012 0.000 0.261 16 H C -0.735 174.593 175.328 -0.002 0.000 1.365 16 H CA -0.898 55.146 56.048 -0.007 0.000 1.266 16 H CB 0.578 30.305 29.762 -0.058 0.000 1.485 16 H HN 0.423 nan 8.280 nan 0.000 0.529 17 L N 3.219 124.508 121.223 0.111 0.000 2.418 17 L HA 0.317 4.665 4.340 0.014 0.000 0.274 17 L C -0.096 176.814 176.870 0.066 0.000 1.135 17 L CA -0.064 54.813 54.840 0.062 0.000 0.870 17 L CB 0.134 42.211 42.059 0.030 0.000 1.154 17 L HN 0.522 nan 8.230 nan 0.000 0.462 18 A N 4.071 126.926 122.820 0.058 0.000 2.312 18 A HA 0.858 5.187 4.320 0.014 0.000 0.326 18 A C -0.027 177.572 177.584 0.024 0.000 1.172 18 A CA -0.266 51.820 52.037 0.082 0.000 0.821 18 A CB 1.044 20.104 19.000 0.100 0.000 1.166 18 A HN 0.781 nan 8.150 nan 0.000 0.493 26 D N 0.854 121.161 120.400 -0.155 0.000 2.144 26 D HA -0.022 4.627 4.640 0.014 0.000 0.199 26 D C 1.688 177.896 176.300 -0.154 0.000 0.984 26 D CA 1.624 55.557 54.000 -0.111 0.000 0.834 26 D CB 0.107 40.936 40.800 0.049 0.000 0.955 26 D HN 0.748 nan 8.370 nan 0.000 0.465 27 E N 0.429 120.557 120.200 -0.120 0.000 2.028 27 E HA -0.105 4.253 4.350 0.014 0.000 0.191 27 E C 1.811 178.330 176.600 -0.136 0.000 0.988 27 E CA 0.770 57.111 56.400 -0.099 0.000 0.799 27 E CB -0.260 29.406 29.700 -0.056 0.000 0.755 27 E HN 0.158 nan 8.360 nan 0.000 0.447 28 N N -0.009 118.592 118.700 -0.165 0.000 2.149 28 N HA -0.132 4.616 4.740 0.014 0.000 0.188 28 N C 1.663 177.046 175.510 -0.211 0.000 1.019 28 N CA 0.925 53.874 53.050 -0.169 0.000 0.857 28 N CB -0.300 38.087 38.487 -0.167 0.000 0.997 28 N HN 0.012 nan 8.380 nan 0.000 0.426 29 V N 0.960 120.694 119.914 -0.300 0.000 2.379 29 V HA -0.090 4.038 4.120 0.014 0.000 0.245 29 V C 2.138 178.087 176.094 -0.241 0.000 1.044 29 V CA 0.930 63.055 62.300 -0.291 0.000 1.036 29 V CB -0.332 31.251 31.823 -0.399 0.000 0.664 29 V HN 0.239 nan 8.190 nan 0.000 0.453 30 I N 0.724 121.147 120.570 -0.244 0.000 2.127 30 I HA -0.289 3.890 4.170 0.014 0.000 0.241 30 I C 2.721 178.553 176.117 -0.474 0.000 1.075 30 I CA 1.748 62.848 61.300 -0.333 0.000 1.334 30 I CB -0.665 37.194 38.000 -0.234 0.000 1.040 30 I HN 0.301 nan 8.210 nan 0.000 0.405 31 A N 0.549 123.211 122.820 -0.262 0.000 1.940 31 A HA -0.240 4.088 4.320 0.014 0.000 0.219 31 A C 2.268 179.784 177.584 -0.113 0.000 1.176 31 A CA 1.689 53.646 52.037 -0.132 0.000 0.631 31 A CB -0.824 18.149 19.000 -0.045 0.000 0.814 31 A HN 0.416 nan 8.150 nan 0.000 0.446 32 L N -0.307 120.832 121.223 -0.140 0.000 2.017 32 L HA -0.185 4.164 4.340 0.014 0.000 0.208 32 L C 2.511 179.325 176.870 -0.093 0.000 1.073 32 L CA 2.308 57.088 54.840 -0.100 0.000 0.745 32 L CB -0.762 41.230 42.059 -0.112 0.000 0.894 32 L HN 0.468 nan 8.230 nan 0.000 0.432 33 C N -0.558 118.648 119.300 -0.156 0.000 2.413 33 C HA -0.178 4.291 4.460 0.014 0.000 0.277 33 C C 2.636 177.618 174.990 -0.013 0.000 1.265 33 C CA 0.738 59.686 59.018 -0.117 0.000 1.752 33 C CB -1.489 26.144 27.740 -0.178 0.000 1.998 33 C HN 0.626 nan 8.230 nan 0.000 0.489 34 H N 0.383 119.435 119.070 -0.029 0.000 2.363 34 H HA -0.077 4.487 4.556 0.013 0.000 0.301 34 H C 2.299 177.614 175.328 -0.021 0.000 1.074 34 H CA 1.235 57.269 56.048 -0.023 0.000 1.354 34 H CB -0.752 28.997 29.762 -0.021 0.000 1.397 34 H HN 0.627 nan 8.280 nan 0.000 0.516 35 Q N 0.059 119.914 119.800 0.092 0.000 2.226 35 Q HA -0.044 4.304 4.340 0.014 0.000 0.204 35 Q C 2.259 178.272 176.000 0.021 0.000 0.975 35 Q CA 1.022 56.849 55.803 0.040 0.000 0.866 35 Q CB -0.002 28.744 28.738 0.015 0.000 0.915 35 Q HN 0.412 nan 8.270 nan 0.000 0.440 36 A N 1.197 124.026 122.820 0.016 0.000 2.119 36 A HA -0.094 4.234 4.320 0.014 0.000 0.217 36 A C 1.082 178.671 177.584 0.009 0.000 1.153 36 A CA 0.505 52.546 52.037 0.007 0.000 0.692 36 A CB -0.041 18.956 19.000 -0.005 0.000 0.799 36 A HN 0.078 nan 8.150 nan 0.000 0.458 37 K N 1.508 121.921 120.400 0.020 0.000 2.347 37 K HA 0.335 4.663 4.320 0.014 0.000 0.262 37 K C -0.335 176.264 176.600 -0.000 0.000 1.052 37 K CA 0.002 56.297 56.287 0.013 0.000 0.946 37 K CB 0.464 32.982 32.500 0.029 0.000 1.220 37 K HN 0.289 nan 8.250 nan 0.000 0.450 38 T N 0.552 115.095 114.554 -0.020 0.000 2.950 38 T HA 0.424 4.783 4.350 0.014 0.000 0.288 38 T C -1.879 172.785 174.700 -0.059 0.000 1.035 38 T CA -1.981 60.094 62.100 -0.041 0.000 1.028 38 T CB 1.367 70.197 68.868 -0.064 0.000 1.109 38 T HN 0.287 nan 8.240 nan 0.000 0.514 39 P HA 0.049 nan 4.420 nan 0.000 0.231 39 P C 1.155 178.373 177.300 -0.138 0.000 1.158 39 P CA 0.381 63.434 63.100 -0.078 0.000 0.763 39 P CB -0.226 31.457 31.700 -0.029 0.000 0.805 40 V N -5.911 113.887 119.914 -0.194 0.000 3.528 40 V HA 0.685 4.814 4.120 0.014 0.000 0.294 40 V C 0.701 176.746 176.094 -0.082 0.000 1.404 40 V CA 0.321 62.525 62.300 -0.160 0.000 1.065 40 V CB -0.108 31.577 31.823 -0.230 0.000 0.904 40 V HN 0.225 nan 8.190 nan 0.000 0.435 41 G N 0.394 109.155 108.800 -0.065 0.000 2.346 41 G HA2 0.076 4.044 3.960 0.014 0.000 0.294 41 G HA3 0.076 4.044 3.960 0.014 0.000 0.294 41 G C -1.870 173.014 174.900 -0.027 0.000 1.294 41 G CA -0.534 44.545 45.100 -0.035 0.000 0.962 41 G HN 0.274 nan 8.290 nan 0.000 0.508 42 N N 0.666 119.359 118.700 -0.012 0.000 2.361 42 N HA 0.665 5.413 4.740 0.014 0.000 0.302 42 N C 0.662 176.176 175.510 0.007 0.000 1.074 42 N CA 0.224 53.272 53.050 -0.005 0.000 0.850 42 N CB 1.639 40.123 38.487 -0.004 0.000 1.228 42 N HN 1.013 nan 8.380 nan 0.000 0.491 43 T N -2.081 112.481 114.554 0.013 0.000 2.791 43 T HA -0.026 4.332 4.350 0.014 0.000 0.323 43 T C 0.963 175.680 174.700 0.029 0.000 1.082 43 T CA -0.113 62.009 62.100 0.036 0.000 1.084 43 T CB 0.646 69.539 68.868 0.042 0.000 0.992 43 T HN 0.471 nan 8.240 nan 0.000 0.547 44 D N 0.947 121.382 120.400 0.059 0.000 2.178 44 D HA 0.145 4.793 4.640 0.014 0.000 0.201 44 D C 0.580 176.836 176.300 -0.075 0.000 0.980 44 D CA 1.440 55.457 54.000 0.028 0.000 0.842 44 D CB -0.060 40.811 40.800 0.118 0.000 0.948 44 D HN 0.984 nan 8.370 nan 0.000 0.472 45 A N -0.966 121.787 122.820 -0.112 0.000 2.586 45 A HA 0.559 4.887 4.320 0.014 0.000 0.290 45 A C -1.106 176.401 177.584 -0.128 0.000 1.086 45 A CA -0.779 51.115 52.037 -0.238 0.000 0.665 45 A CB 0.584 19.166 19.000 -0.698 0.000 1.279 45 A HN 0.251 nan 8.150 nan 0.000 0.423 46 I N -2.383 118.120 120.570 -0.112 0.000 2.863 46 I HA 0.902 5.080 4.170 0.014 0.000 0.311 46 I C -1.114 175.007 176.117 0.008 0.000 1.026 46 I CA -0.927 60.348 61.300 -0.041 0.000 1.077 46 I CB 2.024 39.990 38.000 -0.056 0.000 1.262 46 I HN 0.640 nan 8.210 nan 0.000 0.461 47 F N 6.249 126.121 119.950 -0.130 0.000 2.496 47 F HA 0.738 5.273 4.527 0.013 0.000 0.341 47 F C -0.852 174.817 175.800 -0.218 0.000 1.134 47 F CA -0.587 57.316 58.000 -0.162 0.000 0.968 47 F CB 1.198 40.122 39.000 -0.126 0.000 1.205 47 F HN 0.563 nan 8.300 nan 0.000 0.436 48 I N 1.399 121.545 120.570 -0.707 0.000 3.102 48 I HA 0.521 4.699 4.170 0.014 0.000 0.310 48 I C -1.586 174.136 176.117 -0.659 0.000 1.246 48 I CA -1.284 59.684 61.300 -0.553 0.000 0.979 48 I CB 1.693 39.554 38.000 -0.232 0.000 1.267 48 I HN 0.326 nan 8.210 nan 0.000 0.451 49 Y N 2.591 122.767 120.300 -0.207 0.000 2.578 49 Y HA 0.202 4.761 4.550 0.015 0.000 0.339 49 Y C -1.582 174.144 175.900 -0.290 0.000 1.231 49 Y CA -1.017 56.958 58.100 -0.210 0.000 1.461 49 Y CB -0.079 38.365 38.460 -0.027 0.000 1.323 49 Y HN 0.446 nan 8.280 nan 0.000 0.590 50 P HA -0.236 nan 4.420 nan 0.000 0.216 50 P C 1.082 177.812 177.300 -0.950 0.000 1.150 50 P CA 2.151 65.019 63.100 -0.386 0.000 0.843 50 P CB 0.073 31.689 31.700 -0.139 0.000 0.787 51 R N -1.655 118.286 120.500 -0.931 0.000 2.237 51 R HA -0.004 4.344 4.340 0.014 0.000 0.219 51 R C 1.193 176.950 176.300 -0.904 0.000 1.080 51 R CA 1.166 56.533 56.100 -1.221 0.000 0.995 51 R CB -1.144 28.647 30.300 -0.849 0.000 0.875 51 R HN 0.157 nan 8.270 nan 0.000 0.462 52 F N 0.869 120.597 119.950 -0.370 0.000 2.727 52 F HA 0.319 4.854 4.527 0.013 0.000 0.302 52 F C 1.759 177.430 175.800 -0.214 0.000 1.097 52 F CA -0.740 57.127 58.000 -0.223 0.000 1.330 52 F CB -0.045 38.864 39.000 -0.151 0.000 1.084 52 F HN -0.134 nan 8.300 nan 0.000 0.578 53 I N 1.026 121.497 120.570 -0.165 0.000 2.163 53 I HA -0.243 3.936 4.170 0.014 0.000 0.243 53 I C -0.409 175.693 176.117 -0.025 0.000 1.085 53 I CA 1.588 62.832 61.300 -0.094 0.000 1.347 53 I CB -1.517 36.426 38.000 -0.095 0.000 1.044 53 I HN 0.029 nan 8.210 nan 0.000 0.408 54 P HA -0.174 nan 4.420 nan 0.000 0.216 54 P C 1.819 179.132 177.300 0.023 0.000 1.153 54 P CA 1.233 64.355 63.100 0.036 0.000 0.848 54 P CB 0.061 31.804 31.700 0.072 0.000 0.787 55 I N -0.191 120.397 120.570 0.031 0.000 2.252 55 I HA -0.129 4.050 4.170 0.014 0.000 0.245 55 I C 2.023 178.141 176.117 0.003 0.000 1.102 55 I CA 0.985 62.304 61.300 0.032 0.000 1.385 55 I CB -1.362 36.679 38.000 0.067 0.000 1.064 55 I HN -0.179 nan 8.210 nan 0.000 0.414 56 A N 0.274 123.091 122.820 -0.004 0.000 1.883 56 A HA -0.270 4.059 4.320 0.014 0.000 0.217 56 A C 2.470 180.035 177.584 -0.032 0.000 1.186 56 A CA 2.013 54.026 52.037 -0.039 0.000 0.624 56 A CB -0.696 18.273 19.000 -0.051 0.000 0.822 56 A HN 0.394 nan 8.150 nan 0.000 0.444 57 R N 0.503 120.992 120.500 -0.019 0.000 2.105 57 R HA -0.161 4.187 4.340 0.014 0.000 0.239 57 R C 2.107 178.402 176.300 -0.008 0.000 1.135 57 R CA 2.269 58.360 56.100 -0.015 0.000 0.967 57 R CB -0.426 29.871 30.300 -0.005 0.000 0.861 57 R HN 0.652 nan 8.270 nan 0.000 0.442 58 K N -1.249 119.150 120.400 -0.003 0.000 2.044 58 K HA -0.049 4.279 4.320 0.014 0.000 0.204 58 K C 1.580 178.184 176.600 0.006 0.000 1.049 58 K CA 1.772 58.061 56.287 0.004 0.000 0.945 58 K CB -0.172 32.333 32.500 0.009 0.000 0.724 58 K HN 0.140 nan 8.250 nan 0.000 0.440 59 T N 2.106 116.657 114.554 -0.005 0.000 2.746 59 T HA -0.108 4.251 4.350 0.014 0.000 0.267 59 T C 1.843 176.554 174.700 0.018 0.000 1.039 59 T CA 1.482 63.582 62.100 -0.000 0.000 1.142 59 T CB -0.208 68.615 68.868 -0.074 0.000 0.866 59 T HN 0.145 nan 8.240 nan 0.000 0.444 60 L N 0.817 122.037 121.223 -0.005 0.000 2.046 60 L HA -0.117 4.231 4.340 0.014 0.000 0.208 60 L C 2.724 179.601 176.870 0.012 0.000 1.077 60 L CA 1.424 56.266 54.840 0.003 0.000 0.747 60 L CB -0.503 41.546 42.059 -0.016 0.000 0.896 60 L HN 0.262 nan 8.230 nan 0.000 0.432 61 K N 0.666 121.070 120.400 0.007 0.000 2.026 61 K HA -0.223 4.105 4.320 0.014 0.000 0.208 61 K C 1.882 178.491 176.600 0.015 0.000 1.048 61 K CA 1.666 57.958 56.287 0.008 0.000 0.929 61 K CB -0.017 32.485 32.500 0.005 0.000 0.713 61 K HN 0.289 nan 8.250 nan 0.000 0.439 62 E N 0.613 120.827 120.200 0.024 0.000 2.058 62 E HA -0.240 4.118 4.350 0.014 0.000 0.194 62 E C 1.731 178.349 176.600 0.030 0.000 0.997 62 E CA 1.746 58.163 56.400 0.029 0.000 0.801 62 E CB -0.022 29.701 29.700 0.038 0.000 0.746 62 E HN 0.564 nan 8.360 nan 0.000 0.450 63 Q N -0.141 119.687 119.800 0.046 0.000 2.329 63 Q HA 0.102 4.451 4.340 0.014 0.000 0.208 63 Q C 0.694 176.706 176.000 0.019 0.000 0.934 63 Q CA 0.495 56.319 55.803 0.036 0.000 0.951 63 Q CB 0.286 29.071 28.738 0.078 0.000 1.017 63 Q HN 0.216 nan 8.270 nan 0.000 0.490 64 G N 1.180 109.988 108.800 0.014 0.000 2.176 64 G HA2 -0.302 3.666 3.960 0.014 0.000 0.252 64 G HA3 -0.302 3.666 3.960 0.014 0.000 0.252 64 G C 0.260 175.164 174.900 0.006 0.000 1.024 64 G CA 0.617 45.721 45.100 0.007 0.000 0.755 64 G HN 0.692 nan 8.290 nan 0.000 0.507 65 T N -2.656 111.902 114.554 0.008 0.000 3.630 65 T HA 0.621 4.979 4.350 0.014 0.000 0.238 65 T C -1.153 173.544 174.700 -0.004 0.000 1.195 65 T CA -0.451 61.651 62.100 0.002 0.000 1.433 65 T CB 1.943 70.814 68.868 0.006 0.000 0.940 65 T HN 0.090 nan 8.240 nan 0.000 0.641 66 P HA -0.010 nan 4.420 nan 0.000 0.242 66 P C 1.117 178.408 177.300 -0.016 0.000 1.197 66 P CA 0.658 63.752 63.100 -0.010 0.000 0.765 66 P CB 0.297 31.993 31.700 -0.007 0.000 0.936 67 E N 0.022 120.212 120.200 -0.016 0.000 2.474 67 E HA 0.030 4.388 4.350 0.014 0.000 0.194 67 E C 0.709 177.291 176.600 -0.031 0.000 1.041 67 E CA -0.212 56.175 56.400 -0.021 0.000 0.874 67 E CB -0.504 29.186 29.700 -0.015 0.000 0.914 67 E HN 0.291 nan 8.360 nan 0.000 0.498 68 I N 3.194 123.746 120.570 -0.031 0.000 2.505 68 I HA 0.042 4.221 4.170 0.014 0.000 0.287 68 I C 0.761 176.840 176.117 -0.064 0.000 1.104 68 I CA -0.051 61.222 61.300 -0.044 0.000 1.387 68 I CB 0.325 38.304 38.000 -0.035 0.000 1.404 68 I HN -0.165 nan 8.210 nan 0.000 0.528 69 R N 6.395 126.838 120.500 -0.095 0.000 2.615 69 R HA 0.537 4.885 4.340 0.014 0.000 0.270 69 R C -0.569 175.652 176.300 -0.133 0.000 1.081 69 R CA -0.352 55.678 56.100 -0.117 0.000 1.154 69 R CB 0.801 31.013 30.300 -0.146 0.000 1.063 69 R HN 0.525 nan 8.270 nan 0.000 0.519 70 I N 1.450 121.953 120.570 -0.112 0.000 2.410 70 I HA 0.271 4.450 4.170 0.014 0.000 0.286 70 I C -0.532 175.521 176.117 -0.108 0.000 1.009 70 I CA -0.672 60.563 61.300 -0.109 0.000 1.111 70 I CB 1.582 39.530 38.000 -0.087 0.000 1.262 70 I HN 0.526 nan 8.210 nan 0.000 0.443 71 C N 3.723 122.960 119.300 -0.105 0.000 2.397 71 C HA 0.856 5.324 4.460 0.014 0.000 0.343 71 C C 0.600 175.483 174.990 -0.179 0.000 1.188 71 C CA -0.248 58.747 59.018 -0.039 0.000 1.992 71 C CB 1.713 29.534 27.740 0.134 0.000 2.358 71 C HN 0.816 nan 8.230 nan 0.000 0.518 72 T N 0.198 114.635 114.554 -0.195 0.000 2.731 72 T HA 0.732 5.091 4.350 0.014 0.000 0.300 72 T C -1.135 173.379 174.700 -0.309 0.000 1.283 72 T CA -0.216 61.590 62.100 -0.489 0.000 1.005 72 T CB 1.555 70.225 68.868 -0.330 0.000 1.420 72 T HN 0.963 nan 8.240 nan 0.000 0.503 73 S N 0.454 115.896 115.700 -0.429 0.000 2.568 73 S HA 0.891 5.369 4.470 0.014 0.000 0.293 73 S C -0.606 173.959 174.600 -0.059 0.000 1.089 73 S CA -0.470 57.591 58.200 -0.232 0.000 0.945 73 S CB 1.673 64.447 63.200 -0.710 0.000 1.077 73 S HN 1.171 nan 8.310 nan 0.000 0.485 74 T N -1.469 113.150 114.554 0.108 0.000 2.883 74 T HA 0.621 4.979 4.350 0.014 0.000 0.301 74 T C -0.211 174.617 174.700 0.213 0.000 1.158 74 T CA -0.659 61.528 62.100 0.145 0.000 1.007 74 T CB 1.099 70.019 68.868 0.088 0.000 1.186 74 T HN 0.919 nan 8.240 nan 0.000 0.499 75 N N -0.545 118.257 118.700 0.171 0.000 2.735 75 N HA -0.174 4.574 4.740 0.014 0.000 0.248 75 N C -1.035 174.593 175.510 0.197 0.000 1.083 75 N CA 0.667 53.805 53.050 0.148 0.000 0.703 75 N CB -1.543 37.008 38.487 0.106 0.000 1.005 75 N HN 0.708 nan 8.380 nan 0.000 0.550 76 F N 0.371 120.353 119.950 0.053 0.000 2.520 76 F HA 0.651 5.186 4.527 0.014 0.000 0.322 76 F C -1.560 174.213 175.800 -0.045 0.000 1.103 76 F CA -1.740 56.291 58.000 0.053 0.000 0.926 76 F CB 1.586 40.655 39.000 0.116 0.000 1.154 76 F HN -0.084 nan 8.300 nan 0.000 0.453 77 P HA 0.105 nan 4.420 nan 0.000 0.261 77 P C 0.411 177.461 177.300 -0.417 0.000 1.268 77 P CA 0.824 63.286 63.100 -1.062 0.000 0.833 77 P CB 0.027 31.043 31.700 -1.139 0.000 1.231 78 H N 0.241 119.264 119.070 -0.079 0.000 2.462 78 H HA 0.174 4.739 4.556 0.014 0.000 0.292 78 H C 1.323 176.615 175.328 -0.059 0.000 1.049 78 H CA 0.670 56.699 56.048 -0.031 0.000 1.334 78 H CB -0.439 29.299 29.762 -0.040 0.000 1.404 78 H HN 0.187 nan 8.280 nan 0.000 0.544 79 G N 1.421 110.260 108.800 0.065 0.000 2.295 79 G HA2 -0.304 3.664 3.960 0.014 0.000 0.287 79 G HA3 -0.304 3.664 3.960 0.014 0.000 0.287 79 G C -0.445 174.379 174.900 -0.126 0.000 1.055 79 G CA 0.050 45.147 45.100 -0.006 0.000 0.922 79 G HN 0.302 nan 8.290 nan 0.000 0.503 80 N N 0.427 119.097 118.700 -0.049 0.000 2.297 80 N HA 0.298 5.046 4.740 0.014 0.000 0.232 80 N C 1.070 176.526 175.510 -0.091 0.000 1.311 80 N CA 0.451 53.458 53.050 -0.072 0.000 0.897 80 N CB 0.391 38.865 38.487 -0.022 0.000 1.137 80 N HN 0.537 nan 8.380 nan 0.000 0.449 81 D N -2.049 118.296 120.400 -0.091 0.000 2.424 81 D HA -0.006 4.642 4.640 0.014 0.000 0.220 81 D C -0.495 175.767 176.300 -0.065 0.000 1.150 81 D CA -0.221 53.721 54.000 -0.097 0.000 0.831 81 D CB -0.253 40.486 40.800 -0.102 0.000 0.981 81 D HN 0.236 nan 8.370 nan 0.000 0.500 82 D N 0.977 121.350 120.400 -0.046 0.000 2.336 82 D HA 0.110 4.759 4.640 0.014 0.000 0.249 82 D C 1.261 177.544 176.300 -0.029 0.000 1.213 82 D CA -0.282 53.699 54.000 -0.030 0.000 0.870 82 D CB 0.822 41.611 40.800 -0.018 0.000 1.076 82 D HN 0.096 nan 8.370 nan 0.000 0.483 83 I N 2.752 123.304 120.570 -0.031 0.000 2.252 83 I HA -0.220 3.958 4.170 0.014 0.000 0.245 83 I C 1.740 177.845 176.117 -0.019 0.000 1.102 83 I CA 0.668 61.950 61.300 -0.030 0.000 1.385 83 I CB 0.087 38.069 38.000 -0.030 0.000 1.064 83 I HN 0.352 nan 8.210 nan 0.000 0.414 84 D N 1.038 121.429 120.400 -0.015 0.000 2.144 84 D HA -0.132 4.516 4.640 0.014 0.000 0.199 84 D C 2.295 178.590 176.300 -0.007 0.000 0.984 84 D CA 1.392 55.385 54.000 -0.011 0.000 0.834 84 D CB -0.092 40.702 40.800 -0.010 0.000 0.955 84 D HN 0.375 nan 8.370 nan 0.000 0.465 85 I N 1.452 122.020 120.570 -0.004 0.000 2.252 85 I HA -0.214 3.964 4.170 0.014 0.000 0.245 85 I C 2.645 178.769 176.117 0.012 0.000 1.102 85 I CA 0.800 62.103 61.300 0.005 0.000 1.385 85 I CB -0.285 37.720 38.000 0.008 0.000 1.064 85 I HN -0.092 nan 8.210 nan 0.000 0.414 86 A N 0.949 123.774 122.820 0.009 0.000 1.883 86 A HA -0.238 4.090 4.320 0.014 0.000 0.217 86 A C 2.269 179.862 177.584 0.014 0.000 1.186 86 A CA 1.755 53.803 52.037 0.017 0.000 0.624 86 A CB -0.814 18.188 19.000 0.003 0.000 0.822 86 A HN 0.399 nan 8.150 nan 0.000 0.444 87 L N -0.469 120.754 121.223 0.001 0.000 2.072 87 L HA 0.050 4.398 4.340 0.014 0.000 0.205 87 L C 2.643 179.512 176.870 -0.002 0.000 1.079 87 L CA 2.133 56.971 54.840 -0.004 0.000 0.752 87 L CB -0.832 41.220 42.059 -0.012 0.000 0.906 87 L HN 0.325 nan 8.230 nan 0.000 0.436 88 A N -0.479 122.340 122.820 -0.003 0.000 1.883 88 A HA -0.245 4.083 4.320 0.014 0.000 0.217 88 A C 2.128 179.712 177.584 -0.000 0.000 1.186 88 A CA 1.907 53.939 52.037 -0.008 0.000 0.624 88 A CB -0.748 18.247 19.000 -0.009 0.000 0.822 88 A HN 0.624 nan 8.150 nan 0.000 0.444 89 E N -0.878 119.331 120.200 0.016 0.000 2.097 89 E HA -0.169 4.189 4.350 0.014 0.000 0.196 89 E C 2.039 178.661 176.600 0.036 0.000 1.000 89 E CA 1.709 58.130 56.400 0.035 0.000 0.804 89 E CB -0.389 29.342 29.700 0.052 0.000 0.740 89 E HN 0.628 nan 8.360 nan 0.000 0.454 90 T N 0.654 115.223 114.554 0.026 0.000 2.812 90 T HA -0.070 4.288 4.350 0.014 0.000 0.264 90 T C 1.785 176.491 174.700 0.010 0.000 1.042 90 T CA 0.734 62.848 62.100 0.022 0.000 1.140 90 T CB -0.077 68.801 68.868 0.017 0.000 0.870 90 T HN 0.117 nan 8.240 nan 0.000 0.445 91 R N 0.997 121.495 120.500 -0.004 0.000 2.096 91 R HA 0.012 4.360 4.340 0.014 0.000 0.235 91 R C 2.759 179.036 176.300 -0.038 0.000 1.127 91 R CA 1.288 57.375 56.100 -0.021 0.000 0.968 91 R CB -0.424 29.859 30.300 -0.029 0.000 0.861 91 R HN 0.358 nan 8.270 nan 0.000 0.440 92 A N 1.285 124.083 122.820 -0.037 0.000 1.898 92 A HA -0.057 4.271 4.320 0.014 0.000 0.216 92 A C 2.404 179.977 177.584 -0.018 0.000 1.181 92 A CA 1.447 53.427 52.037 -0.095 0.000 0.620 92 A CB -0.600 18.359 19.000 -0.069 0.000 0.819 92 A HN 0.368 nan 8.150 nan 0.000 0.442 93 A N 0.169 123.050 122.820 0.102 0.000 1.892 93 A HA -0.189 4.139 4.320 0.014 0.000 0.218 93 A C 2.136 179.779 177.584 0.100 0.000 1.188 93 A CA 1.776 53.906 52.037 0.155 0.000 0.631 93 A CB -0.697 18.344 19.000 0.069 0.000 0.822 93 A HN 0.520 nan 8.150 nan 0.000 0.447 94 I N -0.465 120.126 120.570 0.034 0.000 2.113 94 I HA -0.297 3.881 4.170 0.014 0.000 0.238 94 I C 3.004 179.120 176.117 -0.001 0.000 1.070 94 I CA 1.205 62.512 61.300 0.011 0.000 1.332 94 I CB -0.422 37.574 38.000 -0.007 0.000 1.044 94 I HN 0.364 nan 8.210 nan 0.000 0.402 95 A N -0.063 122.728 122.820 -0.048 0.000 1.978 95 A HA -0.253 4.075 4.320 0.014 0.000 0.220 95 A C 2.123 179.650 177.584 -0.095 0.000 1.170 95 A CA 1.573 53.550 52.037 -0.101 0.000 0.636 95 A CB -1.017 17.879 19.000 -0.172 0.000 0.810 95 A HN 0.445 nan 8.150 nan 0.000 0.448 96 Y N -0.924 119.350 120.300 -0.043 0.000 2.333 96 Y HA 0.146 4.704 4.550 0.013 0.000 0.290 96 Y C 2.075 177.950 175.900 -0.042 0.000 1.144 96 Y CA 0.946 59.018 58.100 -0.048 0.000 1.228 96 Y CB -0.199 38.225 38.460 -0.060 0.000 0.985 96 Y HN 0.505 nan 8.280 nan 0.000 0.542 97 G N -1.304 107.557 108.800 0.101 0.000 2.159 97 G HA2 -0.062 3.906 3.960 0.014 0.000 0.170 97 G HA3 -0.062 3.906 3.960 0.014 0.000 0.170 97 G C 0.224 175.137 174.900 0.022 0.000 1.007 97 G CA -0.363 44.765 45.100 0.045 0.000 0.672 97 G HN 0.552 nan 8.290 nan 0.000 0.507 98 A N 0.258 123.093 122.820 0.026 0.000 2.561 98 A HA 0.454 4.782 4.320 0.014 0.000 0.234 98 A C 1.270 178.843 177.584 -0.018 0.000 1.055 98 A CA 1.123 53.154 52.037 -0.010 0.000 0.756 98 A CB 0.296 19.289 19.000 -0.012 0.000 0.986 98 A HN 0.237 nan 8.150 nan 0.000 0.505 99 D N 0.043 120.421 120.400 -0.036 0.000 2.213 99 D HA 0.046 4.694 4.640 0.014 0.000 0.205 99 D C 0.718 176.999 176.300 -0.031 0.000 0.961 99 D CA 1.716 55.693 54.000 -0.037 0.000 0.853 99 D CB 0.113 40.879 40.800 -0.056 0.000 0.967 99 D HN 0.678 nan 8.370 nan 0.000 0.496 100 S N -0.747 114.936 115.700 -0.028 0.000 2.570 100 S HA 0.563 5.042 4.470 0.014 0.000 0.270 100 S C -0.936 173.667 174.600 0.006 0.000 1.149 100 S CA -0.915 57.282 58.200 -0.006 0.000 0.837 100 S CB 2.502 65.705 63.200 0.004 0.000 1.124 100 S HN -0.171 nan 8.310 nan 0.000 0.465 101 V N 1.132 121.059 119.914 0.020 0.000 2.448 101 V HA 0.800 4.928 4.120 0.014 0.000 0.295 101 V C 0.176 176.309 176.094 0.065 0.000 1.025 101 V CA -0.540 61.778 62.300 0.030 0.000 0.859 101 V CB 1.337 33.173 31.823 0.023 0.000 0.988 101 V HN 1.247 nan 8.190 nan 0.000 0.431 102 A N 4.688 127.571 122.820 0.105 0.000 2.366 102 A HA 0.629 4.958 4.320 0.014 0.000 0.322 102 A C -0.313 177.369 177.584 0.163 0.000 1.397 102 A CA -0.316 51.806 52.037 0.142 0.000 0.984 102 A CB 0.723 19.844 19.000 0.203 0.000 1.149 102 A HN 0.799 nan 8.150 nan 0.000 0.540 103 V N 4.347 124.347 119.914 0.143 0.000 2.583 103 V HA 0.298 4.426 4.120 0.014 0.000 0.287 103 V C 0.200 176.424 176.094 0.217 0.000 1.051 103 V CA -0.163 62.234 62.300 0.162 0.000 1.010 103 V CB 1.483 33.370 31.823 0.108 0.000 0.988 103 V HN 0.586 nan 8.190 nan 0.000 0.478 104 V N 7.940 128.001 119.914 0.246 0.000 2.455 104 V HA 0.174 4.303 4.120 0.014 0.000 0.273 104 V C 0.217 176.460 176.094 0.250 0.000 1.045 104 V CA -0.296 62.167 62.300 0.273 0.000 0.976 104 V CB 0.560 32.538 31.823 0.259 0.000 0.993 104 V HN 0.749 nan 8.190 nan 0.000 0.475 105 F N 8.724 128.774 119.950 0.166 0.000 2.602 105 F HA 0.220 4.755 4.527 0.014 0.000 0.367 105 F C -1.495 174.392 175.800 0.145 0.000 1.126 105 F CA -1.694 56.396 58.000 0.150 0.000 1.321 105 F CB 0.708 39.811 39.000 0.172 0.000 1.094 105 F HN 0.365 nan 8.300 nan 0.000 0.594 106 P HA 0.001 nan 4.420 nan 0.000 0.252 106 P C -0.557 176.676 177.300 -0.112 0.000 1.727 106 P CA 0.191 63.100 63.100 -0.319 0.000 1.134 106 P CB -0.723 30.752 31.700 -0.375 0.000 1.876 107 Y N 2.123 122.550 120.300 0.210 0.000 2.365 107 Y HA 0.134 4.693 4.550 0.014 0.000 0.293 107 Y C 2.251 178.253 175.900 0.170 0.000 1.119 107 Y CA 0.301 58.595 58.100 0.323 0.000 1.203 107 Y CB -1.027 37.603 38.460 0.284 0.000 1.026 107 Y HN -0.064 nan 8.280 nan 0.000 0.549 108 R N 1.051 121.416 120.500 -0.226 0.000 2.081 108 R HA -0.091 4.257 4.340 0.014 0.000 0.235 108 R C 2.620 178.917 176.300 -0.005 0.000 1.131 108 R CA 1.488 57.545 56.100 -0.071 0.000 0.960 108 R CB -0.626 29.557 30.300 -0.194 0.000 0.856 108 R HN 0.532 nan 8.270 nan 0.000 0.436 109 A N 0.864 123.658 122.820 -0.044 0.000 1.883 109 A HA -0.180 4.148 4.320 0.014 0.000 0.217 109 A C 2.036 179.652 177.584 0.054 0.000 1.186 109 A CA 1.335 53.362 52.037 -0.015 0.000 0.624 109 A CB -0.646 18.316 19.000 -0.064 0.000 0.822 109 A HN 0.286 nan 8.150 nan 0.000 0.444 110 L N -0.492 120.809 121.223 0.129 0.000 2.079 110 L HA -0.129 4.219 4.340 0.014 0.000 0.210 110 L C 2.363 179.326 176.870 0.154 0.000 1.081 110 L CA 2.157 57.119 54.840 0.202 0.000 0.752 110 L CB -0.471 41.829 42.059 0.402 0.000 0.896 110 L HN 0.459 nan 8.230 nan 0.000 0.433 111 M N -1.222 118.469 119.600 0.152 0.000 2.476 111 M HA 0.001 4.489 4.480 0.014 0.000 0.262 111 M C 1.631 177.978 176.300 0.078 0.000 1.079 111 M CA 1.161 56.532 55.300 0.119 0.000 1.104 111 M CB -0.289 32.395 32.600 0.141 0.000 1.409 111 M HN 0.401 nan 8.290 nan 0.000 0.467 112 A N -0.326 122.531 122.820 0.062 0.000 2.423 112 A HA 0.546 4.874 4.320 0.014 0.000 0.246 112 A C 1.433 179.040 177.584 0.040 0.000 1.278 112 A CA 0.444 52.505 52.037 0.041 0.000 0.903 112 A CB -0.372 18.642 19.000 0.023 0.000 0.997 112 A HN 0.588 nan 8.150 nan 0.000 0.510 113 G N -0.244 108.588 108.800 0.054 0.000 2.179 113 G HA2 -0.230 3.738 3.960 0.014 0.000 0.220 113 G HA3 -0.230 3.738 3.960 0.014 0.000 0.220 113 G C -0.020 174.910 174.900 0.051 0.000 0.990 113 G CA 0.096 45.225 45.100 0.050 0.000 0.646 113 G HN 0.590 nan 8.290 nan 0.000 0.517 114 N N 1.116 119.849 118.700 0.054 0.000 2.527 114 N HA 0.414 5.162 4.740 0.014 0.000 0.236 114 N C 1.060 176.617 175.510 0.078 0.000 0.999 114 N CA -0.211 52.868 53.050 0.049 0.000 0.935 114 N CB 0.685 39.186 38.487 0.024 0.000 1.132 114 N HN 0.494 nan 8.380 nan 0.000 0.511 115 E N 1.537 121.793 120.200 0.094 0.000 2.442 115 E HA -0.103 4.255 4.350 0.014 0.000 0.195 115 E C 0.726 177.415 176.600 0.148 0.000 1.030 115 E CA 0.290 56.777 56.400 0.146 0.000 0.869 115 E CB 0.479 30.251 29.700 0.119 0.000 0.857 115 E HN 0.556 nan 8.360 nan 0.000 0.505 116 Q N 0.923 120.781 119.800 0.096 0.000 2.165 116 Q HA -0.040 4.308 4.340 0.014 0.000 0.197 116 Q C 2.057 178.129 176.000 0.121 0.000 0.952 116 Q CA 0.715 56.586 55.803 0.114 0.000 0.848 116 Q CB -0.135 28.642 28.738 0.065 0.000 0.931 116 Q HN 0.140 nan 8.270 nan 0.000 0.470 117 V N 0.244 120.182 119.914 0.041 0.000 2.332 117 V HA -0.172 3.957 4.120 0.014 0.000 0.248 117 V C 1.930 177.964 176.094 -0.100 0.000 1.055 117 V CA 2.419 64.707 62.300 -0.021 0.000 1.038 117 V CB -1.001 30.790 31.823 -0.055 0.000 0.651 117 V HN 0.591 nan 8.190 nan 0.000 0.450 118 G N -1.171 107.515 108.800 -0.190 0.000 2.440 118 G HA2 -0.352 3.616 3.960 0.014 0.000 0.218 118 G HA3 -0.352 3.616 3.960 0.014 0.000 0.218 118 G C 1.523 176.398 174.900 -0.041 0.000 1.154 118 G CA 1.200 46.007 45.100 -0.488 0.000 0.767 118 G HN 0.579 nan 8.290 nan 0.000 0.552 119 F N 2.053 122.027 119.950 0.039 0.000 2.051 119 F HA -0.066 4.469 4.527 0.013 0.000 0.296 119 F C 2.383 178.204 175.800 0.034 0.000 1.122 119 F CA 2.015 60.064 58.000 0.081 0.000 1.201 119 F CB -0.265 38.783 39.000 0.080 0.000 0.978 119 F HN 0.084 nan 8.300 nan 0.000 0.472 120 D N 0.759 121.201 120.400 0.070 0.000 2.149 120 D HA -0.255 4.393 4.640 0.014 0.000 0.194 120 D C 2.352 178.579 176.300 -0.121 0.000 1.001 120 D CA 1.802 55.782 54.000 -0.034 0.000 0.849 120 D CB -0.797 40.041 40.800 0.063 0.000 0.939 120 D HN 0.409 nan 8.370 nan 0.000 0.449 121 L N 0.356 121.513 121.223 -0.109 0.000 2.005 121 L HA -0.157 4.192 4.340 0.014 0.000 0.207 121 L C 2.396 179.203 176.870 -0.105 0.000 1.072 121 L CA 0.918 55.694 54.840 -0.106 0.000 0.744 121 L CB -0.120 41.858 42.059 -0.134 0.000 0.895 121 L HN -0.124 nan 8.230 nan 0.000 0.433 122 V N 0.293 120.140 119.914 -0.111 0.000 2.332 122 V HA -0.346 3.782 4.120 0.014 0.000 0.248 122 V C 2.549 178.561 176.094 -0.138 0.000 1.055 122 V CA 2.298 64.559 62.300 -0.066 0.000 1.038 122 V CB -0.694 31.144 31.823 0.025 0.000 0.651 122 V HN 0.517 nan 8.190 nan 0.000 0.450 123 K N 0.558 120.784 120.400 -0.290 0.000 2.057 123 K HA -0.157 4.171 4.320 0.014 0.000 0.207 123 K C 2.128 178.634 176.600 -0.157 0.000 1.049 123 K CA 1.592 57.693 56.287 -0.310 0.000 0.931 123 K CB -0.379 31.769 32.500 -0.588 0.000 0.714 123 K HN 0.402 nan 8.250 nan 0.000 0.440 124 A N 0.561 123.306 122.820 -0.125 0.000 1.933 124 A HA -0.147 4.182 4.320 0.014 0.000 0.218 124 A C 2.334 179.889 177.584 -0.048 0.000 1.175 124 A CA 1.602 53.598 52.037 -0.068 0.000 0.628 124 A CB -0.866 18.103 19.000 -0.052 0.000 0.814 124 A HN 0.579 nan 8.150 nan 0.000 0.444 125 C N -1.041 118.233 119.300 -0.044 0.000 2.475 125 C HA 0.040 4.508 4.460 0.014 0.000 0.279 125 C C 2.618 177.597 174.990 -0.019 0.000 1.322 125 C CA 1.178 60.184 59.018 -0.020 0.000 1.734 125 C CB -0.679 27.059 27.740 -0.003 0.000 2.005 125 C HN 0.674 nan 8.230 nan 0.000 0.495 126 K N 1.886 122.269 120.400 -0.030 0.000 2.032 126 K HA -0.161 4.167 4.320 0.014 0.000 0.209 126 K C 1.763 178.349 176.600 -0.023 0.000 1.048 126 K CA 1.732 58.004 56.287 -0.025 0.000 0.927 126 K CB -0.479 31.998 32.500 -0.038 0.000 0.712 126 K HN 0.564 nan 8.250 nan 0.000 0.441 127 E N -0.347 119.835 120.200 -0.031 0.000 2.058 127 E HA -0.214 4.144 4.350 0.014 0.000 0.194 127 E C 1.978 178.569 176.600 -0.015 0.000 0.997 127 E CA 1.225 57.612 56.400 -0.021 0.000 0.801 127 E CB -0.272 29.413 29.700 -0.023 0.000 0.746 127 E HN 0.447 nan 8.360 nan 0.000 0.450 128 A N 1.046 123.856 122.820 -0.016 0.000 1.851 128 A HA -0.233 4.095 4.320 0.014 0.000 0.216 128 A C 2.522 180.100 177.584 -0.011 0.000 1.195 128 A CA 1.558 53.587 52.037 -0.013 0.000 0.622 128 A CB -1.087 17.905 19.000 -0.013 0.000 0.831 128 A HN 0.391 nan 8.150 nan 0.000 0.444 129 C N -1.063 118.232 119.300 -0.008 0.000 2.413 129 C HA -0.006 4.462 4.460 0.014 0.000 0.276 129 C C 3.362 178.347 174.990 -0.007 0.000 1.236 129 C CA 0.948 59.962 59.018 -0.006 0.000 1.735 129 C CB -1.476 26.263 27.740 -0.002 0.000 2.031 129 C HN 0.705 nan 8.230 nan 0.000 0.474 130 A N 0.577 123.393 122.820 -0.007 0.000 1.883 130 A HA 0.008 4.336 4.320 0.014 0.000 0.217 130 A C 2.397 179.977 177.584 -0.006 0.000 1.186 130 A CA 2.223 54.256 52.037 -0.006 0.000 0.624 130 A CB -1.066 17.932 19.000 -0.004 0.000 0.822 130 A HN 0.634 nan 8.150 nan 0.000 0.444 131 A N -0.566 122.250 122.820 -0.007 0.000 1.997 131 A HA 0.079 4.407 4.320 0.014 0.000 0.221 131 A C 2.099 179.677 177.584 -0.008 0.000 1.172 131 A CA 2.190 54.222 52.037 -0.007 0.000 0.645 131 A CB -0.671 18.324 19.000 -0.009 0.000 0.813 131 A HN 1.279 nan 8.150 nan 0.000 0.454 132 A N -1.275 121.539 122.820 -0.009 0.000 2.465 132 A HA 0.322 4.650 4.320 0.014 0.000 0.255 132 A C 0.536 178.114 177.584 -0.010 0.000 1.274 132 A CA 0.208 52.238 52.037 -0.010 0.000 0.920 132 A CB -0.308 18.685 19.000 -0.011 0.000 1.033 132 A HN 0.507 nan 8.150 nan 0.000 0.516 133 N N -0.356 118.338 118.700 -0.009 0.000 2.716 133 N HA -0.136 4.613 4.740 0.014 0.000 0.250 133 N C -0.451 175.052 175.510 -0.013 0.000 1.033 133 N CA 1.052 54.096 53.050 -0.010 0.000 0.727 133 N CB -1.342 37.139 38.487 -0.010 0.000 0.950 133 N HN 0.284 nan 8.380 nan 0.000 0.541 134 V N 0.913 120.820 119.914 -0.011 0.000 2.581 134 V HA 0.459 4.587 4.120 0.014 0.000 0.303 134 V C 0.831 176.918 176.094 -0.011 0.000 1.041 134 V CA -0.783 61.510 62.300 -0.012 0.000 0.907 134 V CB 2.328 34.147 31.823 -0.008 0.000 0.994 134 V HN 0.114 nan 8.190 nan 0.000 0.442 135 L N 4.035 125.250 121.223 -0.013 0.000 2.350 135 L HA 0.468 4.816 4.340 0.014 0.000 0.275 135 L C -0.468 176.402 176.870 0.000 0.000 1.099 135 L CA -0.471 54.361 54.840 -0.013 0.000 0.808 135 L CB 1.209 43.253 42.059 -0.025 0.000 1.149 135 L HN 0.445 nan 8.230 nan 0.000 0.442 136 L N 3.211 124.437 121.223 0.004 0.000 2.265 136 L HA 0.609 4.958 4.340 0.014 0.000 0.289 136 L C 0.076 176.961 176.870 0.024 0.000 1.033 136 L CA 0.034 54.885 54.840 0.019 0.000 0.814 136 L CB 1.064 43.133 42.059 0.018 0.000 1.203 136 L HN 0.662 nan 8.230 nan 0.000 0.423 137 A N 4.818 127.659 122.820 0.035 0.000 2.304 137 A HA 0.740 5.068 4.320 0.014 0.000 0.301 137 A C -0.883 176.742 177.584 0.068 0.000 1.132 137 A CA -0.510 51.547 52.037 0.034 0.000 0.819 137 A CB 1.006 20.016 19.000 0.018 0.000 1.094 137 A HN 0.518 nan 8.150 nan 0.000 0.492 138 V N 3.314 123.271 119.914 0.072 0.000 2.444 138 V HA 0.308 4.436 4.120 0.014 0.000 0.294 138 V C -0.373 175.787 176.094 0.110 0.000 1.022 138 V CA -0.116 62.260 62.300 0.126 0.000 0.850 138 V CB 1.243 33.165 31.823 0.164 0.000 0.992 138 V HN 0.720 nan 8.190 nan 0.000 0.426 139 I N 6.018 126.681 120.570 0.154 0.000 2.301 139 I HA 0.288 4.467 4.170 0.014 0.000 0.292 139 I C 1.327 177.550 176.117 0.177 0.000 1.046 139 I CA -0.153 61.224 61.300 0.128 0.000 1.282 139 I CB 1.274 39.377 38.000 0.171 0.000 1.409 139 I HN 0.741 nan 8.210 nan 0.000 0.484 140 I N 1.996 122.613 120.570 0.078 0.000 3.226 140 I HA 0.207 4.385 4.170 0.014 0.000 0.277 140 I C 0.426 176.530 176.117 -0.021 0.000 1.243 140 I CA 0.178 61.501 61.300 0.037 0.000 1.459 140 I CB -0.040 37.871 38.000 -0.148 0.000 1.093 140 I HN 0.621 nan 8.210 nan 0.000 0.453 141 E N 2.307 122.456 120.200 -0.085 0.000 2.484 141 E HA -0.178 4.181 4.350 0.014 0.000 0.181 141 E C 0.945 177.387 176.600 -0.264 0.000 1.458 141 E CA 0.747 56.994 56.400 -0.255 0.000 0.667 141 E CB -1.461 27.857 29.700 -0.637 0.000 1.125 141 E HN 0.761 nan 8.360 nan 0.000 0.384 142 T N -1.942 112.538 114.554 -0.123 0.000 2.833 142 T HA -0.074 4.284 4.350 0.014 0.000 0.269 142 T C 1.843 176.494 174.700 -0.081 0.000 1.054 142 T CA 1.120 63.174 62.100 -0.077 0.000 1.135 142 T CB -0.101 68.762 68.868 -0.007 0.000 0.869 142 T HN 0.443 nan 8.240 nan 0.000 0.466 143 G N 0.763 109.509 108.800 -0.091 0.000 2.534 143 G HA2 -0.029 3.939 3.960 0.014 0.000 0.217 143 G HA3 -0.029 3.939 3.960 0.014 0.000 0.217 143 G C 1.639 176.487 174.900 -0.086 0.000 1.128 143 G CA 0.164 45.227 45.100 -0.063 0.000 0.784 143 G HN 0.439 nan 8.290 nan 0.000 0.542 144 E N 0.243 120.336 120.200 -0.179 0.000 2.127 144 E HA 0.127 4.485 4.350 0.014 0.000 0.191 144 E C 2.675 179.230 176.600 -0.075 0.000 0.964 144 E CA -0.017 56.290 56.400 -0.156 0.000 0.832 144 E CB -0.207 29.291 29.700 -0.337 0.000 0.790 144 E HN 0.385 nan 8.360 nan 0.000 0.465 145 L N 0.602 121.760 121.223 -0.109 0.000 2.046 145 L HA -0.195 4.153 4.340 0.014 0.000 0.208 145 L C 1.599 178.470 176.870 0.002 0.000 1.077 145 L CA 1.381 56.216 54.840 -0.008 0.000 0.747 145 L CB -0.332 41.715 42.059 -0.019 0.000 0.896 145 L HN 0.133 nan 8.230 nan 0.000 0.432 146 K N -1.151 119.238 120.400 -0.017 0.000 8.679 146 K HA -0.264 4.064 4.320 0.014 0.000 0.496 146 K C 0.302 176.903 176.600 0.000 0.000 0.364 146 K CA 1.899 58.183 56.287 -0.005 0.000 1.960 146 K CB -1.203 31.300 32.500 0.005 0.000 0.676 146 K HN 0.236 nan 8.250 nan 0.000 0.974 147 D N 1.103 121.507 120.400 0.007 0.000 2.586 147 D HA -0.042 4.606 4.640 0.014 0.000 0.234 147 D C 1.153 177.452 176.300 -0.001 0.000 1.132 147 D CA 1.099 55.103 54.000 0.006 0.000 0.860 147 D CB 0.865 41.673 40.800 0.014 0.000 1.159 147 D HN 0.338 nan 8.370 nan 0.000 0.490 148 E N 3.068 123.265 120.200 -0.006 0.000 2.097 148 E HA -0.326 4.033 4.350 0.014 0.000 0.196 148 E C 1.662 178.255 176.600 -0.011 0.000 1.000 148 E CA 1.584 57.977 56.400 -0.012 0.000 0.804 148 E CB 0.025 29.715 29.700 -0.016 0.000 0.740 148 E HN 0.527 nan 8.360 nan 0.000 0.454 149 A N 0.721 123.539 122.820 -0.004 0.000 1.930 149 A HA -0.088 4.241 4.320 0.014 0.000 0.217 149 A C 2.238 179.824 177.584 0.003 0.000 1.175 149 A CA 1.255 53.291 52.037 -0.001 0.000 0.627 149 A CB -0.545 18.458 19.000 0.006 0.000 0.815 149 A HN 0.345 nan 8.150 nan 0.000 0.443 150 L N -0.622 120.606 121.223 0.008 0.000 2.109 150 L HA -0.088 4.260 4.340 0.014 0.000 0.207 150 L C 2.381 179.242 176.870 -0.016 0.000 1.086 150 L CA 0.789 55.638 54.840 0.015 0.000 0.760 150 L CB -0.416 41.666 42.059 0.038 0.000 0.910 150 L HN 0.353 nan 8.230 nan 0.000 0.437 151 I N -0.416 120.141 120.570 -0.022 0.000 2.208 151 I HA -0.333 3.845 4.170 0.014 0.000 0.245 151 I C 2.770 178.858 176.117 -0.048 0.000 1.097 151 I CA 1.405 62.681 61.300 -0.039 0.000 1.363 151 I CB -0.294 37.691 38.000 -0.024 0.000 1.051 151 I HN 0.214 nan 8.210 nan 0.000 0.413 152 R N 0.401 120.882 120.500 -0.033 0.000 2.073 152 R HA -0.192 4.156 4.340 0.014 0.000 0.234 152 R C 2.359 178.640 176.300 -0.032 0.000 1.134 152 R CA 1.209 57.291 56.100 -0.029 0.000 0.952 152 R CB -0.276 30.013 30.300 -0.020 0.000 0.850 152 R HN 0.080 nan 8.270 nan 0.000 0.433 153 K N 1.164 121.548 120.400 -0.026 0.000 1.991 153 K HA -0.091 4.237 4.320 0.014 0.000 0.212 153 K C 1.878 178.440 176.600 -0.063 0.000 1.049 153 K CA 1.984 58.263 56.287 -0.014 0.000 0.932 153 K CB -0.716 31.793 32.500 0.014 0.000 0.717 153 K HN 0.140 nan 8.250 nan 0.000 0.441 154 A N 0.076 122.793 122.820 -0.171 0.000 1.917 154 A HA -0.201 4.128 4.320 0.014 0.000 0.219 154 A C 2.303 179.641 177.584 -0.411 0.000 1.182 154 A CA 2.582 54.301 52.037 -0.531 0.000 0.633 154 A CB -0.927 17.724 19.000 -0.582 0.000 0.819 154 A HN 0.427 nan 8.150 nan 0.000 0.448 155 S N -0.865 114.721 115.700 -0.190 0.000 2.368 155 S HA 0.024 4.502 4.470 0.014 0.000 0.224 155 S C 2.266 176.852 174.600 -0.024 0.000 1.029 155 S CA 1.550 59.698 58.200 -0.087 0.000 0.988 155 S CB -0.524 62.660 63.200 -0.027 0.000 0.838 155 S HN 0.875 nan 8.310 nan 0.000 0.462 156 E N 1.389 121.584 120.200 -0.008 0.000 2.072 156 E HA -0.033 4.325 4.350 0.014 0.000 0.191 156 E C 1.823 178.478 176.600 0.092 0.000 0.985 156 E CA 1.268 57.692 56.400 0.040 0.000 0.801 156 E CB -0.978 28.741 29.700 0.031 0.000 0.750 156 E HN 0.605 nan 8.360 nan 0.000 0.452 157 I N 0.961 121.596 120.570 0.108 0.000 2.208 157 I HA -0.254 3.924 4.170 0.014 0.000 0.245 157 I C 2.785 179.073 176.117 0.285 0.000 1.097 157 I CA 1.599 63.050 61.300 0.251 0.000 1.363 157 I CB -0.118 38.091 38.000 0.348 0.000 1.051 157 I HN 0.213 nan 8.210 nan 0.000 0.413 158 S N 0.783 116.587 115.700 0.174 0.000 2.359 158 S HA -0.158 4.320 4.470 0.014 0.000 0.224 158 S C 2.010 176.688 174.600 0.130 0.000 1.035 158 S CA 1.412 59.712 58.200 0.168 0.000 1.018 158 S CB -0.362 62.886 63.200 0.080 0.000 0.876 158 S HN 0.312 nan 8.310 nan 0.000 0.448 159 I N 1.418 122.054 120.570 0.109 0.000 2.127 159 I HA -0.252 3.927 4.170 0.014 0.000 0.241 159 I C 2.406 178.599 176.117 0.128 0.000 1.075 159 I CA 1.349 62.711 61.300 0.104 0.000 1.334 159 I CB -0.302 37.752 38.000 0.090 0.000 1.040 159 I HN 0.223 nan 8.210 nan 0.000 0.405 160 K N 0.758 121.263 120.400 0.175 0.000 2.103 160 K HA -0.143 4.185 4.320 0.014 0.000 0.207 160 K C 1.949 178.742 176.600 0.321 0.000 1.048 160 K CA 1.505 57.942 56.287 0.250 0.000 0.930 160 K CB -0.280 32.397 32.500 0.294 0.000 0.716 160 K HN 0.332 nan 8.250 nan 0.000 0.444 161 A N 0.288 123.242 122.820 0.223 0.000 2.239 161 A HA 0.138 4.467 4.320 0.014 0.000 0.209 161 A C 1.329 178.860 177.584 -0.089 0.000 1.171 161 A CA 0.954 52.887 52.037 -0.172 0.000 0.768 161 A CB -0.391 18.388 19.000 -0.367 0.000 0.790 161 A HN 0.455 nan 8.150 nan 0.000 0.478 162 G N -2.236 106.579 108.800 0.024 0.000 2.144 162 G HA2 0.143 4.111 3.960 0.014 0.000 0.218 162 G HA3 0.143 4.111 3.960 0.014 0.000 0.218 162 G C 0.397 175.314 174.900 0.027 0.000 0.988 162 G CA 0.088 45.201 45.100 0.022 0.000 0.659 162 G HN 1.621 nan 8.290 nan 0.000 0.522 163 A N 0.371 123.218 122.820 0.045 0.000 2.567 163 A HA 0.428 4.756 4.320 0.014 0.000 0.240 163 A C 1.280 178.890 177.584 0.043 0.000 1.053 163 A CA 1.104 53.171 52.037 0.050 0.000 0.755 163 A CB 0.253 19.296 19.000 0.070 0.000 0.978 163 A HN 0.294 nan 8.150 nan 0.000 0.507 164 D N 1.000 121.415 120.400 0.025 0.000 2.289 164 D HA 0.008 4.657 4.640 0.014 0.000 0.207 164 D C -0.113 176.186 176.300 -0.001 0.000 0.966 164 D CA 1.037 55.042 54.000 0.008 0.000 0.868 164 D CB 0.145 40.935 40.800 -0.017 0.000 0.943 164 D HN 0.556 nan 8.370 nan 0.000 0.514 165 N N 0.170 118.875 118.700 0.008 0.000 2.367 165 N HA 0.288 5.037 4.740 0.014 0.000 0.278 165 N C -0.845 174.675 175.510 0.017 0.000 1.117 165 N CA -0.497 52.549 53.050 -0.006 0.000 0.867 165 N CB 2.822 41.267 38.487 -0.071 0.000 1.649 165 N HN -0.040 nan 8.380 nan 0.000 0.479 166 I N -1.407 119.192 120.570 0.047 0.000 2.530 166 I HA 0.779 4.957 4.170 0.014 0.000 0.297 166 I C -0.709 175.396 176.117 -0.019 0.000 1.011 166 I CA -0.906 60.429 61.300 0.058 0.000 1.107 166 I CB 1.871 39.942 38.000 0.118 0.000 1.285 166 I HN -0.000 nan 8.210 nan 0.000 0.436 167 V N 3.772 123.655 119.914 -0.051 0.000 2.638 167 V HA 0.246 4.374 4.120 0.014 0.000 0.306 167 V C 1.183 177.223 176.094 -0.090 0.000 1.052 167 V CA 0.002 62.195 62.300 -0.179 0.000 0.885 167 V CB 1.590 33.322 31.823 -0.153 0.000 0.999 167 V HN 1.007 nan 8.190 nan 0.000 0.424 168 T N 1.240 115.722 114.554 -0.120 0.000 2.665 168 T HA -0.065 4.293 4.350 0.014 0.000 0.268 168 T C 0.688 175.371 174.700 -0.029 0.000 1.035 168 T CA 1.615 63.715 62.100 -0.000 0.000 1.151 168 T CB -0.019 68.882 68.868 0.054 0.000 0.862 168 T HN 0.658 nan 8.240 nan 0.000 0.438 169 S N -0.372 115.297 115.700 -0.052 0.000 2.596 169 S HA 0.492 4.970 4.470 0.014 0.000 0.270 169 S C 0.840 175.440 174.600 0.000 0.000 1.155 169 S CA -0.310 57.868 58.200 -0.037 0.000 0.827 169 S CB 1.848 65.025 63.200 -0.038 0.000 1.130 169 S HN 0.535 nan 8.310 nan 0.000 0.467 170 T N -1.660 112.905 114.554 0.019 0.000 3.054 170 T HA 0.342 4.700 4.350 0.014 0.000 0.259 170 T C 1.536 176.314 174.700 0.130 0.000 1.092 170 T CA 0.927 63.090 62.100 0.104 0.000 1.121 170 T CB -0.431 68.324 68.868 -0.189 0.000 0.912 170 T HN 1.839 nan 8.240 nan 0.000 0.489 171 G N 1.478 110.300 108.800 0.038 0.000 2.179 171 G HA2 -0.241 3.728 3.960 0.014 0.000 0.260 171 G HA3 -0.241 3.728 3.960 0.014 0.000 0.260 171 G C 0.831 175.762 174.900 0.052 0.000 0.977 171 G CA 0.378 45.505 45.100 0.046 0.000 0.641 171 G HN 0.486 nan 8.290 nan 0.000 0.533 172 K N -0.236 120.167 120.400 0.007 0.000 2.374 172 K HA 0.442 4.771 4.320 0.014 0.000 0.202 172 K C 1.211 177.809 176.600 -0.004 0.000 1.040 172 K CA 0.917 57.198 56.287 -0.011 0.000 1.085 172 K CB 0.610 33.038 32.500 -0.120 0.000 0.873 172 K HN 0.963 nan 8.250 nan 0.000 0.539 173 V N -3.730 116.181 119.914 -0.006 0.000 3.229 173 V HA 0.697 4.825 4.120 0.014 0.000 0.310 173 V C 1.259 177.358 176.094 0.009 0.000 1.206 173 V CA -0.387 61.918 62.300 0.008 0.000 1.051 173 V CB 1.246 33.067 31.823 -0.003 0.000 1.183 173 V HN -0.127 nan 8.190 nan 0.000 0.466 174 A N -0.070 122.757 122.820 0.012 0.000 1.929 174 A HA 0.259 4.588 4.320 0.014 0.000 0.216 174 A C 1.010 178.601 177.584 0.011 0.000 1.176 174 A CA 1.414 53.460 52.037 0.015 0.000 0.628 174 A CB -0.461 18.549 19.000 0.017 0.000 0.816 174 A HN 0.967 nan 8.150 nan 0.000 0.444 175 V N 0.260 120.177 119.914 0.004 0.000 2.347 175 V HA 0.555 4.684 4.120 0.014 0.000 0.280 175 V C 0.981 177.076 176.094 0.000 0.000 1.021 175 V CA -0.323 61.981 62.300 0.007 0.000 0.847 175 V CB 0.621 32.447 31.823 0.005 0.000 0.990 175 V HN 0.445 nan 8.190 nan 0.000 0.444 176 G N 3.178 111.985 108.800 0.012 0.000 2.582 176 G HA2 0.591 4.559 3.960 0.014 0.000 0.232 176 G HA3 0.591 4.559 3.960 0.014 0.000 0.232 176 G C 0.324 175.250 174.900 0.044 0.000 1.458 176 G CA -0.118 44.989 45.100 0.011 0.000 1.062 176 G HN 1.032 nan 8.290 nan 0.000 0.566 177 A N -0.585 122.274 122.820 0.064 0.000 2.531 177 A HA 0.515 4.843 4.320 0.014 0.000 0.236 177 A C 0.812 178.532 177.584 0.227 0.000 1.062 177 A CA 0.993 53.127 52.037 0.163 0.000 0.760 177 A CB -0.418 18.699 19.000 0.194 0.000 0.995 177 A HN 1.489 nan 8.150 nan 0.000 0.501 178 T N -0.421 114.281 114.554 0.247 0.000 2.916 178 T HA 0.634 4.992 4.350 0.014 0.000 0.292 178 T C -2.380 172.416 174.700 0.160 0.000 1.055 178 T CA -1.703 60.529 62.100 0.220 0.000 1.009 178 T CB 1.793 70.722 68.868 0.101 0.000 1.118 178 T HN 0.212 nan 8.240 nan 0.000 0.497 179 P HA -0.109 nan 4.420 nan 0.000 0.216 179 P C 1.392 178.607 177.300 -0.142 0.000 1.150 179 P CA 1.094 64.028 63.100 -0.278 0.000 0.843 179 P CB 0.196 31.745 31.700 -0.252 0.000 0.787 180 E N -0.011 120.149 120.200 -0.067 0.000 2.031 180 E HA -0.171 4.188 4.350 0.014 0.000 0.193 180 E C 1.959 178.538 176.600 -0.036 0.000 0.994 180 E CA 1.998 58.366 56.400 -0.053 0.000 0.800 180 E CB -0.360 29.320 29.700 -0.033 0.000 0.752 180 E HN 0.220 nan 8.360 nan 0.000 0.447 181 S N 0.665 116.372 115.700 0.012 0.000 2.399 181 S HA -0.114 4.365 4.470 0.014 0.000 0.231 181 S C 2.178 176.796 174.600 0.029 0.000 1.022 181 S CA 0.963 59.182 58.200 0.032 0.000 0.983 181 S CB -0.344 62.896 63.200 0.066 0.000 0.803 181 S HN 0.421 nan 8.310 nan 0.000 0.480 182 A N 2.497 125.351 122.820 0.056 0.000 1.873 182 A HA -0.032 4.296 4.320 0.014 0.000 0.215 182 A C 2.320 179.696 177.584 -0.346 0.000 1.186 182 A CA 1.481 53.480 52.037 -0.062 0.000 0.616 182 A CB -0.729 18.373 19.000 0.170 0.000 0.823 182 A HN 0.543 nan 8.150 nan 0.000 0.442 183 R N -0.280 120.091 120.500 -0.215 0.000 2.096 183 R HA -0.074 4.275 4.340 0.014 0.000 0.235 183 R C 1.915 178.098 176.300 -0.196 0.000 1.127 183 R CA 1.640 57.606 56.100 -0.223 0.000 0.968 183 R CB -0.404 29.791 30.300 -0.175 0.000 0.861 183 R HN 0.550 nan 8.270 nan 0.000 0.440 184 I N 0.544 121.031 120.570 -0.139 0.000 2.179 184 I HA -0.334 3.844 4.170 0.014 0.000 0.242 184 I C 2.484 178.536 176.117 -0.108 0.000 1.088 184 I CA 1.507 62.744 61.300 -0.104 0.000 1.357 184 I CB -0.196 37.767 38.000 -0.062 0.000 1.051 184 I HN 0.264 nan 8.210 nan 0.000 0.409 185 M N -0.477 119.049 119.600 -0.122 0.000 2.080 185 M HA -0.261 4.227 4.480 0.014 0.000 0.260 185 M C 2.461 178.681 176.300 -0.134 0.000 1.068 185 M CA 1.979 57.224 55.300 -0.092 0.000 1.109 185 M CB -0.385 32.214 32.600 -0.002 0.000 1.342 185 M HN 0.243 nan 8.290 nan 0.000 0.405 186 M N -0.494 118.931 119.600 -0.292 0.000 2.229 186 M HA -0.177 4.311 4.480 0.014 0.000 0.264 186 M C 1.732 178.005 176.300 -0.045 0.000 1.063 186 M CA 1.510 56.723 55.300 -0.145 0.000 1.114 186 M CB -0.376 32.082 32.600 -0.236 0.000 1.387 186 M HN 0.266 nan 8.290 nan 0.000 0.420 187 E N -0.389 119.731 120.200 -0.134 0.000 2.208 187 E HA -0.128 4.230 4.350 0.014 0.000 0.193 187 E C 1.986 178.558 176.600 -0.047 0.000 0.988 187 E CA 0.956 57.285 56.400 -0.117 0.000 0.828 187 E CB 0.024 29.643 29.700 -0.135 0.000 0.763 187 E HN 0.305 nan 8.360 nan 0.000 0.478 188 V N 1.447 121.344 119.914 -0.029 0.000 2.295 188 V HA -0.275 3.853 4.120 0.014 0.000 0.246 188 V C 2.223 178.338 176.094 0.035 0.000 1.049 188 V CA 1.549 63.850 62.300 0.001 0.000 1.024 188 V CB -0.405 31.420 31.823 0.003 0.000 0.648 188 V HN 0.275 nan 8.190 nan 0.000 0.447 189 I N -0.247 120.361 120.570 0.063 0.000 2.208 189 I HA -0.288 3.890 4.170 0.014 0.000 0.245 189 I C 2.773 178.947 176.117 0.095 0.000 1.097 189 I CA 1.983 63.332 61.300 0.081 0.000 1.363 189 I CB -0.431 37.614 38.000 0.074 0.000 1.051 189 I HN 0.247 nan 8.210 nan 0.000 0.413 190 R N 0.937 121.537 120.500 0.167 0.000 2.066 190 R HA -0.184 4.164 4.340 0.014 0.000 0.232 190 R C 1.724 178.052 176.300 0.047 0.000 1.131 190 R CA 2.020 58.216 56.100 0.160 0.000 0.955 190 R CB -0.189 30.118 30.300 0.012 0.000 0.851 190 R HN 0.250 nan 8.270 nan 0.000 0.432 191 D N 0.132 120.540 120.400 0.013 0.000 2.264 191 D HA -0.114 4.534 4.640 0.014 0.000 0.208 191 D C 1.539 177.847 176.300 0.013 0.000 0.966 191 D CA 1.185 55.185 54.000 -0.001 0.000 0.864 191 D CB 0.082 40.874 40.800 -0.013 0.000 0.933 191 D HN 0.365 nan 8.370 nan 0.000 0.499 192 M N -1.229 118.387 119.600 0.027 0.000 2.441 192 M HA 0.195 4.683 4.480 0.014 0.000 0.244 192 M C 0.920 177.241 176.300 0.035 0.000 1.122 192 M CA 0.260 55.579 55.300 0.032 0.000 1.041 192 M CB 0.870 33.494 32.600 0.041 0.000 1.438 192 M HN 0.002 nan 8.290 nan 0.000 0.484 193 G N 1.894 110.715 108.800 0.036 0.000 2.246 193 G HA2 -0.193 3.775 3.960 0.014 0.000 0.273 193 G HA3 -0.193 3.775 3.960 0.014 0.000 0.273 193 G C 0.258 175.180 174.900 0.036 0.000 1.055 193 G CA 0.344 45.465 45.100 0.034 0.000 0.851 193 G HN 0.567 nan 8.290 nan 0.000 0.500 194 V N -2.273 117.665 119.914 0.041 0.000 3.006 194 V HA 0.425 4.554 4.120 0.014 0.000 0.357 194 V C 1.641 177.781 176.094 0.076 0.000 1.377 194 V CA 0.713 63.050 62.300 0.061 0.000 1.198 194 V CB 0.493 32.361 31.823 0.075 0.000 1.216 194 V HN 0.470 nan 8.190 nan 0.000 0.520 195 E N 1.810 122.022 120.200 0.019 0.000 2.268 195 E HA -0.215 4.143 4.350 0.014 0.000 0.195 195 E C 1.403 178.133 176.600 0.217 0.000 0.995 195 E CA 1.165 57.590 56.400 0.041 0.000 0.836 195 E CB -0.242 29.173 29.700 -0.475 0.000 0.763 195 E HN 0.736 nan 8.360 nan 0.000 0.491 196 K N 1.007 121.475 120.400 0.113 0.000 2.057 196 K HA -0.074 4.254 4.320 0.014 0.000 0.207 196 K C 2.136 178.903 176.600 0.277 0.000 1.049 196 K CA 1.920 58.280 56.287 0.122 0.000 0.931 196 K CB -0.301 32.250 32.500 0.085 0.000 0.714 196 K HN 0.289 nan 8.250 nan 0.000 0.440 197 T N -1.694 112.977 114.554 0.195 0.000 3.086 197 T HA 0.194 4.552 4.350 0.014 0.000 0.250 197 T C 0.435 175.215 174.700 0.133 0.000 1.074 197 T CA -0.396 61.793 62.100 0.149 0.000 0.988 197 T CB 0.303 69.228 68.868 0.095 0.000 0.988 197 T HN -0.144 nan 8.240 nan 0.000 0.530 198 V N 1.124 121.161 119.914 0.206 0.000 2.569 198 V HA 0.766 4.895 4.120 0.014 0.000 0.301 198 V C 0.495 176.764 176.094 0.292 0.000 1.044 198 V CA -0.937 61.470 62.300 0.179 0.000 0.874 198 V CB 1.454 33.373 31.823 0.159 0.000 1.002 198 V HN 0.485 nan 8.190 nan 0.000 0.424 199 G N 2.382 111.258 108.800 0.126 0.000 2.613 199 G HA2 0.769 4.737 3.960 0.014 0.000 0.303 199 G HA3 0.769 4.737 3.960 0.014 0.000 0.303 199 G C -1.620 173.393 174.900 0.189 0.000 1.312 199 G CA -0.516 44.638 45.100 0.091 0.000 1.036 199 G HN 0.527 nan 8.290 nan 0.000 0.513 200 F N -0.712 119.206 119.950 -0.053 0.000 2.576 200 F HA 0.764 5.298 4.527 0.011 0.000 0.313 200 F C -1.012 174.525 175.800 -0.440 0.000 1.078 200 F CA -1.583 56.342 58.000 -0.125 0.000 0.921 200 F CB 1.919 40.955 39.000 0.060 0.000 1.232 200 F HN 0.270 nan 8.300 nan 0.000 0.459 201 I N 6.348 126.001 120.570 -1.528 0.000 2.531 201 I HA 0.296 4.474 4.170 0.014 0.000 0.283 201 I C -2.735 172.604 176.117 -1.296 0.000 1.083 201 I CA -1.816 58.721 61.300 -1.271 0.000 1.071 201 I CB 2.154 39.725 38.000 -0.715 0.000 1.210 201 I HN 0.312 nan 8.210 nan 0.000 0.450 202 P HA 0.234 nan 4.420 nan 0.000 0.287 202 P C -0.635 176.480 177.300 -0.309 0.000 1.281 202 P CA -0.280 62.544 63.100 -0.460 0.000 0.781 202 P CB 1.837 33.473 31.700 -0.108 0.000 0.903 203 V N 3.720 123.505 119.914 -0.215 0.000 2.448 203 V HA 0.725 4.853 4.120 0.014 0.000 0.295 203 V C 0.716 176.756 176.094 -0.090 0.000 1.025 203 V CA 0.431 62.631 62.300 -0.166 0.000 0.859 203 V CB 0.651 32.363 31.823 -0.186 0.000 0.988 203 V HN 1.068 nan 8.190 nan 0.000 0.431 204 G N 3.673 112.427 108.800 -0.077 0.000 2.756 204 G HA2 0.364 4.333 3.960 0.014 0.000 0.678 204 G HA3 0.364 4.333 3.960 0.014 0.000 0.678 204 G C 0.811 175.679 174.900 -0.053 0.000 1.349 204 G CA -0.144 44.929 45.100 -0.044 0.000 0.847 204 G HN 2.127 nan 8.290 nan 0.000 0.548 205 G N -2.681 106.107 108.800 -0.020 0.000 2.257 205 G HA2 -0.012 3.956 3.960 0.014 0.000 0.267 205 G HA3 -0.012 3.956 3.960 0.014 0.000 0.267 205 G C 0.637 175.486 174.900 -0.085 0.000 0.984 205 G CA 1.398 46.504 45.100 0.009 0.000 0.626 205 G HN 2.072 nan 8.290 nan 0.000 0.540 206 V N 0.193 119.995 119.914 -0.187 0.000 2.311 206 V HA 0.671 4.799 4.120 0.014 0.000 0.275 206 V C 0.962 176.966 176.094 -0.150 0.000 1.022 206 V CA -0.007 62.156 62.300 -0.229 0.000 0.830 206 V CB 1.301 32.931 31.823 -0.322 0.000 1.012 206 V HN 0.285 nan 8.190 nan 0.000 0.452 207 R N 1.949 122.390 120.500 -0.098 0.000 2.342 207 R HA 0.218 4.566 4.340 0.014 0.000 0.204 207 R C 0.764 177.020 176.300 -0.073 0.000 0.882 207 R CA 0.775 56.834 56.100 -0.068 0.000 1.041 207 R CB 0.944 31.227 30.300 -0.028 0.000 1.188 207 R HN 0.852 nan 8.270 nan 0.000 0.598 208 T N -4.428 110.079 114.554 -0.078 0.000 2.901 208 T HA 0.585 4.943 4.350 0.014 0.000 0.293 208 T C 0.960 175.605 174.700 -0.092 0.000 1.084 208 T CA -0.383 61.679 62.100 -0.064 0.000 1.008 208 T CB 1.829 70.681 68.868 -0.026 0.000 1.170 208 T HN -0.049 nan 8.240 nan 0.000 0.509 209 A N 0.742 123.517 122.820 -0.075 0.000 1.917 209 A HA -0.118 4.210 4.320 0.014 0.000 0.219 209 A C 1.991 179.549 177.584 -0.044 0.000 1.182 209 A CA 2.165 54.157 52.037 -0.075 0.000 0.633 209 A CB -1.120 17.854 19.000 -0.044 0.000 0.819 209 A HN 0.924 nan 8.150 nan 0.000 0.448 210 E N 0.290 120.481 120.200 -0.015 0.000 2.106 210 E HA -0.119 4.239 4.350 0.014 0.000 0.192 210 E C 1.620 178.249 176.600 0.049 0.000 0.984 210 E CA 1.183 57.592 56.400 0.016 0.000 0.806 210 E CB -0.235 29.475 29.700 0.018 0.000 0.750 210 E HN 0.566 nan 8.360 nan 0.000 0.458 211 D N 0.359 120.786 120.400 0.046 0.000 2.104 211 D HA -0.181 4.467 4.640 0.014 0.000 0.194 211 D C 1.884 178.289 176.300 0.175 0.000 0.994 211 D CA 1.671 55.746 54.000 0.125 0.000 0.830 211 D CB -0.435 40.401 40.800 0.061 0.000 0.959 211 D HN 0.215 nan 8.370 nan 0.000 0.452 212 A N 0.783 123.579 122.820 -0.040 0.000 1.908 212 A HA -0.264 4.064 4.320 0.014 0.000 0.218 212 A C 2.158 179.850 177.584 0.181 0.000 1.181 212 A CA 2.086 54.050 52.037 -0.120 0.000 0.627 212 A CB -0.833 17.823 19.000 -0.573 0.000 0.818 212 A HN 0.311 nan 8.150 nan 0.000 0.445 213 Q N -0.247 119.611 119.800 0.097 0.000 2.135 213 Q HA -0.246 4.102 4.340 0.014 0.000 0.204 213 Q C 2.164 178.248 176.000 0.141 0.000 0.981 213 Q CA 2.005 57.871 55.803 0.105 0.000 0.856 213 Q CB -0.148 28.624 28.738 0.056 0.000 0.902 213 Q HN 0.603 nan 8.270 nan 0.000 0.425 214 K N -0.253 120.247 120.400 0.167 0.000 2.148 214 K HA -0.171 4.157 4.320 0.014 0.000 0.204 214 K C 1.552 178.248 176.600 0.161 0.000 1.050 214 K CA 1.286 57.654 56.287 0.134 0.000 0.942 214 K CB -0.346 32.222 32.500 0.114 0.000 0.724 214 K HN 0.376 nan 8.250 nan 0.000 0.446 215 Y N 1.142 121.566 120.300 0.207 0.000 2.263 215 Y HA -0.071 4.486 4.550 0.012 0.000 0.292 215 Y C 2.318 178.357 175.900 0.230 0.000 1.130 215 Y CA 1.013 59.296 58.100 0.305 0.000 1.179 215 Y CB 0.002 38.784 38.460 0.536 0.000 0.998 215 Y HN -0.069 nan 8.280 nan 0.000 0.532 216 L N -1.157 120.234 121.223 0.280 0.000 2.141 216 L HA -0.194 4.154 4.340 0.014 0.000 0.209 216 L C 2.606 179.507 176.870 0.053 0.000 1.094 216 L CA 0.915 55.759 54.840 0.007 0.000 0.763 216 L CB -0.629 41.422 42.059 -0.012 0.000 0.908 216 L HN 0.207 nan 8.230 nan 0.000 0.437 217 A N 0.373 123.237 122.820 0.073 0.000 1.930 217 A HA -0.149 4.179 4.320 0.014 0.000 0.217 217 A C 2.194 179.782 177.584 0.007 0.000 1.175 217 A CA 1.188 53.246 52.037 0.035 0.000 0.627 217 A CB -0.572 18.444 19.000 0.026 0.000 0.815 217 A HN 0.332 nan 8.150 nan 0.000 0.443 218 I N -0.021 120.548 120.570 -0.001 0.000 2.151 218 I HA -0.362 3.816 4.170 0.014 0.000 0.243 218 I C 2.952 179.051 176.117 -0.030 0.000 1.080 218 I CA 1.364 62.635 61.300 -0.048 0.000 1.339 218 I CB -0.415 37.536 38.000 -0.082 0.000 1.039 218 I HN 0.369 nan 8.210 nan 0.000 0.409 219 A N 0.324 123.212 122.820 0.114 0.000 1.898 219 A HA -0.215 4.114 4.320 0.014 0.000 0.216 219 A C 1.945 179.624 177.584 0.159 0.000 1.181 219 A CA 1.993 54.172 52.037 0.238 0.000 0.620 219 A CB -0.527 18.802 19.000 0.550 0.000 0.819 219 A HN 0.348 nan 8.150 nan 0.000 0.442 220 D N -0.550 119.915 120.400 0.108 0.000 2.097 220 D HA -0.153 4.496 4.640 0.014 0.000 0.197 220 D C 1.948 178.249 176.300 0.001 0.000 0.984 220 D CA 1.396 55.449 54.000 0.087 0.000 0.826 220 D CB -0.371 40.466 40.800 0.062 0.000 0.973 220 D HN 0.691 nan 8.370 nan 0.000 0.460 221 E N 0.510 120.678 120.200 -0.052 0.000 2.153 221 E HA -0.152 4.206 4.350 0.014 0.000 0.194 221 E C 2.197 178.670 176.600 -0.212 0.000 0.988 221 E CA 0.535 56.873 56.400 -0.105 0.000 0.811 221 E CB -0.119 29.518 29.700 -0.106 0.000 0.746 221 E HN 0.265 nan 8.360 nan 0.000 0.466 222 L N -0.755 120.253 121.223 -0.358 0.000 2.109 222 L HA -0.082 4.266 4.340 0.014 0.000 0.207 222 L C 1.387 177.758 176.870 -0.832 0.000 1.086 222 L CA 0.961 55.357 54.840 -0.740 0.000 0.760 222 L CB 0.027 41.342 42.059 -1.239 0.000 0.910 222 L HN 0.141 nan 8.230 nan 0.000 0.437 223 F N -1.154 118.667 119.950 -0.215 0.000 2.798 223 F HA 0.454 4.988 4.527 0.011 0.000 0.328 223 F C 0.934 176.689 175.800 -0.076 0.000 1.098 223 F CA 0.025 57.873 58.000 -0.255 0.000 1.172 223 F CB 0.247 38.891 39.000 -0.593 0.000 1.072 223 F HN -0.025 nan 8.300 nan 0.000 0.555 224 G N 0.814 109.669 108.800 0.092 0.000 2.690 224 G HA2 0.128 4.096 3.960 0.014 0.000 0.686 224 G HA3 0.128 4.096 3.960 0.014 0.000 0.686 224 G C 0.558 175.557 174.900 0.165 0.000 1.277 224 G CA -0.530 44.633 45.100 0.106 0.000 0.799 224 G HN 0.494 nan 8.290 nan 0.000 0.613 225 A N -0.319 122.571 122.820 0.116 0.000 2.239 225 A HA 0.242 4.570 4.320 0.014 0.000 0.209 225 A C 1.700 179.361 177.584 0.127 0.000 1.171 225 A CA 2.027 54.133 52.037 0.115 0.000 0.768 225 A CB -0.110 18.932 19.000 0.069 0.000 0.790 225 A HN 0.622 nan 8.150 nan 0.000 0.478 226 D N -2.115 118.371 120.400 0.143 0.000 2.354 226 D HA -0.032 4.616 4.640 0.014 0.000 0.209 226 D C 1.272 177.663 176.300 0.152 0.000 1.015 226 D CA 0.168 54.239 54.000 0.119 0.000 0.867 226 D CB -0.193 40.660 40.800 0.088 0.000 0.933 226 D HN 0.769 nan 8.370 nan 0.000 0.520 227 W N 2.219 123.536 121.300 0.028 0.000 2.443 227 W HA 0.125 4.791 4.660 0.011 0.000 0.296 227 W C 1.021 177.555 176.519 0.025 0.000 1.202 227 W CA 0.819 58.147 57.345 -0.028 0.000 1.312 227 W CB 0.024 29.487 29.460 0.005 0.000 1.120 227 W HN -0.143 nan 8.180 nan 0.000 0.536 228 A N 2.436 125.382 122.820 0.211 0.000 3.048 228 A HA 0.222 4.550 4.320 0.014 0.000 0.264 228 A C -0.753 176.798 177.584 -0.054 0.000 1.796 228 A CA 0.426 52.473 52.037 0.016 0.000 1.445 228 A CB -1.759 17.319 19.000 0.130 0.000 1.074 228 A HN 0.380 nan 8.150 nan 0.000 0.621 229 D N -0.550 119.785 120.400 -0.109 0.000 2.525 229 D HA 0.586 5.234 4.640 0.014 0.000 0.249 229 D C 1.109 177.382 176.300 -0.044 0.000 1.072 229 D CA -0.148 53.830 54.000 -0.037 0.000 1.067 229 D CB 0.665 41.456 40.800 -0.014 0.000 1.282 229 D HN 0.054 nan 8.370 nan 0.000 0.587 230 A N -0.275 122.532 122.820 -0.022 0.000 1.948 230 A HA -0.240 4.089 4.320 0.014 0.000 0.220 230 A C 2.065 179.598 177.584 -0.086 0.000 1.177 230 A CA 2.303 54.329 52.037 -0.018 0.000 0.636 230 A CB -0.788 18.215 19.000 0.005 0.000 0.815 230 A HN 0.473 nan 8.150 nan 0.000 0.449 231 R N -0.701 119.701 120.500 -0.163 0.000 2.148 231 R HA -0.083 4.265 4.340 0.014 0.000 0.227 231 R C 1.183 177.117 176.300 -0.610 0.000 1.103 231 R CA 2.016 57.905 56.100 -0.352 0.000 0.983 231 R CB -0.665 29.398 30.300 -0.393 0.000 0.874 231 R HN 0.690 nan 8.270 nan 0.000 0.451 232 H N -3.090 115.756 119.070 -0.374 0.000 2.874 232 H HA 0.282 4.845 4.556 0.012 0.000 0.264 232 H C -0.936 174.043 175.328 -0.581 0.000 1.007 232 H CA 0.244 55.885 56.048 -0.678 0.000 1.207 232 H CB 0.540 29.444 29.762 -1.429 0.000 1.487 232 H HN 0.078 nan 8.280 nan 0.000 0.505 233 Y N 0.520 120.587 120.300 -0.387 0.000 2.470 233 Y HA 0.624 5.183 4.550 0.015 0.000 0.341 233 Y C -1.485 174.206 175.900 -0.348 0.000 1.021 233 Y CA -1.123 56.801 58.100 -0.294 0.000 1.025 233 Y CB 1.459 39.804 38.460 -0.193 0.000 1.266 233 Y HN 0.039 nan 8.280 nan 0.000 0.448 234 A N 4.582 127.081 122.820 -0.535 0.000 2.515 234 A HA 0.725 5.053 4.320 0.014 0.000 0.298 234 A C -2.194 175.011 177.584 -0.632 0.000 1.059 234 A CA -0.604 51.094 52.037 -0.566 0.000 0.698 234 A CB 0.849 19.169 19.000 -1.133 0.000 1.289 234 A HN 0.630 nan 8.150 nan 0.000 0.404 235 F N 1.428 121.274 119.950 -0.174 0.000 2.334 235 F HA 0.464 4.998 4.527 0.012 0.000 0.367 235 F C 1.292 176.965 175.800 -0.212 0.000 1.115 235 F CA -0.062 57.846 58.000 -0.154 0.000 1.116 235 F CB 1.853 40.826 39.000 -0.044 0.000 1.230 235 F HN 0.689 nan 8.300 nan 0.000 0.484 236 G N 3.091 111.809 108.800 -0.137 0.000 2.621 236 G HA2 0.546 4.514 3.960 0.014 0.000 0.306 236 G HA3 0.546 4.514 3.960 0.014 0.000 0.306 236 G C -0.456 174.378 174.900 -0.110 0.000 0.893 236 G CA -0.030 44.952 45.100 -0.196 0.000 1.486 236 G HN 0.824 nan 8.290 nan 0.000 0.477 237 A N 1.888 124.682 122.820 -0.043 0.000 2.583 237 A HA 0.893 5.221 4.320 0.014 0.000 0.289 237 A C -0.206 177.370 177.584 -0.015 0.000 1.151 237 A CA -0.508 51.511 52.037 -0.030 0.000 0.695 237 A CB 1.448 20.431 19.000 -0.030 0.000 1.290 237 A HN 0.655 nan 8.150 nan 0.000 0.419 238 S N -1.492 114.196 115.700 -0.020 0.000 2.748 238 S HA 0.621 5.100 4.470 0.014 0.000 0.299 238 S C 1.408 175.998 174.600 -0.017 0.000 1.119 238 S CA 0.229 58.423 58.200 -0.010 0.000 0.997 238 S CB 1.288 64.485 63.200 -0.006 0.000 1.223 238 S HN 1.717 nan 8.310 nan 0.000 0.541 239 A N 0.525 123.338 122.820 -0.012 0.000 2.168 239 A HA 0.028 4.356 4.320 0.014 0.000 0.215 239 A C 1.925 179.498 177.584 -0.018 0.000 1.152 239 A CA 1.547 53.576 52.037 -0.013 0.000 0.716 239 A CB -0.842 18.152 19.000 -0.008 0.000 0.794 239 A HN 0.683 nan 8.150 nan 0.000 0.465 240 S N 0.030 115.718 115.700 -0.021 0.000 2.371 240 S HA -0.114 4.364 4.470 0.014 0.000 0.224 240 S C 1.785 176.360 174.600 -0.041 0.000 1.029 240 S CA 1.130 59.315 58.200 -0.025 0.000 0.978 240 S CB -0.595 62.593 63.200 -0.020 0.000 0.833 240 S HN 0.470 nan 8.310 nan 0.000 0.466 241 L N 1.634 122.822 121.223 -0.058 0.000 2.017 241 L HA 0.062 4.410 4.340 0.014 0.000 0.208 241 L C 2.214 179.035 176.870 -0.082 0.000 1.073 241 L CA 1.471 56.254 54.840 -0.094 0.000 0.745 241 L CB -0.960 41.015 42.059 -0.140 0.000 0.894 241 L HN 0.336 nan 8.230 nan 0.000 0.432 242 L N 0.125 121.314 121.223 -0.056 0.000 2.012 242 L HA -0.096 4.253 4.340 0.014 0.000 0.210 242 L C 2.458 179.310 176.870 -0.031 0.000 1.073 242 L CA 2.200 57.014 54.840 -0.042 0.000 0.748 242 L CB -1.140 40.906 42.059 -0.023 0.000 0.891 242 L HN 0.294 nan 8.230 nan 0.000 0.431 243 A N -1.859 120.948 122.820 -0.022 0.000 2.015 243 A HA -0.157 4.171 4.320 0.014 0.000 0.219 243 A C 2.483 180.061 177.584 -0.011 0.000 1.163 243 A CA 1.587 53.619 52.037 -0.009 0.000 0.646 243 A CB -0.897 18.100 19.000 -0.004 0.000 0.806 243 A HN 0.538 nan 8.150 nan 0.000 0.448 244 S N -0.364 115.320 115.700 -0.027 0.000 2.355 244 S HA -0.083 4.395 4.470 0.014 0.000 0.222 244 S C 1.913 176.495 174.600 -0.030 0.000 1.031 244 S CA 1.376 59.558 58.200 -0.030 0.000 0.993 244 S CB -0.431 62.742 63.200 -0.046 0.000 0.859 244 S HN 0.522 nan 8.310 nan 0.000 0.453 245 L N 0.834 122.028 121.223 -0.048 0.000 2.083 245 L HA -0.075 4.274 4.340 0.014 0.000 0.209 245 L C 2.402 179.262 176.870 -0.017 0.000 1.083 245 L CA 1.025 55.836 54.840 -0.047 0.000 0.752 245 L CB -0.408 41.608 42.059 -0.071 0.000 0.899 245 L HN 0.346 nan 8.230 nan 0.000 0.433 246 L N -0.068 121.149 121.223 -0.009 0.000 2.109 246 L HA -0.196 4.153 4.340 0.014 0.000 0.207 246 L C 3.217 180.132 176.870 0.075 0.000 1.086 246 L CA 1.394 56.244 54.840 0.016 0.000 0.760 246 L CB -0.672 41.394 42.059 0.012 0.000 0.910 246 L HN 0.214 nan 8.230 nan 0.000 0.437 247 K N 0.364 120.792 120.400 0.046 0.000 2.032 247 K HA -0.106 4.222 4.320 0.014 0.000 0.209 247 K C 2.103 178.727 176.600 0.041 0.000 1.048 247 K CA 1.490 57.803 56.287 0.043 0.000 0.927 247 K CB -1.429 31.082 32.500 0.018 0.000 0.712 247 K HN 0.426 nan 8.250 nan 0.000 0.441 248 A N 0.148 122.984 122.820 0.026 0.000 2.186 248 A HA 0.132 4.460 4.320 0.014 0.000 0.219 248 A C 1.976 179.586 177.584 0.044 0.000 1.159 248 A CA 1.328 53.379 52.037 0.023 0.000 0.680 248 A CB -0.311 18.692 19.000 0.005 0.000 0.787 248 A HN 0.447 nan 8.150 nan 0.000 0.467 249 L N -1.483 119.790 121.223 0.083 0.000 2.769 249 L HA 0.308 4.656 4.340 0.014 0.000 0.240 249 L C 1.341 178.349 176.870 0.230 0.000 1.163 249 L CA 0.384 55.308 54.840 0.139 0.000 0.962 249 L CB 0.164 42.291 42.059 0.113 0.000 1.258 249 L HN 0.478 nan 8.230 nan 0.000 0.513 250 G N -0.041 108.824 108.800 0.108 0.000 2.198 250 G HA2 -0.265 3.703 3.960 0.014 0.000 0.257 250 G HA3 -0.265 3.703 3.960 0.014 0.000 0.257 250 G C -0.138 174.645 174.900 -0.194 0.000 1.042 250 G CA 0.214 45.297 45.100 -0.030 0.000 0.791 250 G HN 0.522 nan 8.290 nan 0.000 0.502 251 H N 0.000 119.066 119.070 -0.006 0.000 2.539 251 H HA 0.000 4.565 4.556 0.014 0.000 0.296 251 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 251 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496