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 3c3k_1_B DATA FIRST_RESID 7 DATA SEQUENCE KTGMLLVMVS NIANPFCAAV VKGIEKTAEK NGYRILLCNT ESDLARSRSC DATA SEQUENCE LTLLSGKMVD GVITMDALSE LPELQNIIGA FPWVQCAEYD PLSTVSSVSI DATA SEQUENCE DDVAASEYVV DQLVKSGKKR IALINHDLAY QYAQHRESGY LNRLKFHGLD DATA SEQUENCE YSRISYAENL DYMAGKLATF SLLKSAVKPD AIFAISDVLA AGAIQALTES DATA SEQUENCE GLSIPQDVAV VGFDGVDISQ ITVPALTTVQ QPSEQIGMKA VSLLLEQIHS DATA SEQUENCE DVLAKTVHHL LPWKFVRRQS SE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.534 176.600 -0.110 0.000 0.988 7 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 7 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 8 T N 0.587 115.076 114.554 -0.108 0.000 2.779 8 T HA 0.495 4.845 4.350 0.000 0.000 0.296 8 T C 0.478 175.082 174.700 -0.159 0.000 0.938 8 T CA 0.171 62.173 62.100 -0.163 0.000 1.119 8 T CB 1.022 69.830 68.868 -0.099 0.000 0.891 8 T HN 0.354 nan 8.240 nan 0.000 0.526 9 G N 3.941 112.552 108.800 -0.315 0.000 2.543 9 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 9 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 9 G C -0.633 174.344 174.900 0.128 0.000 1.310 9 G CA -0.901 44.144 45.100 -0.092 0.000 1.025 9 G HN 0.764 nan 8.290 nan 0.000 0.502 10 M N -0.301 119.448 119.600 0.248 0.000 2.518 10 M HA 0.443 4.923 4.480 0.000 0.000 0.300 10 M C -1.067 175.350 176.300 0.194 0.000 1.175 10 M CA -0.442 54.987 55.300 0.216 0.000 0.890 10 M CB 2.641 35.296 32.600 0.092 0.000 1.710 10 M HN 0.168 nan 8.290 nan 0.000 0.453 11 L N 2.518 123.803 121.223 0.104 0.000 2.334 11 L HA 0.592 4.932 4.340 0.000 0.000 0.276 11 L C -0.911 175.958 176.870 -0.002 0.000 1.014 11 L CA -1.085 53.751 54.840 -0.007 0.000 0.815 11 L CB 1.772 43.777 42.059 -0.090 0.000 1.268 11 L HN 0.498 nan 8.230 nan 0.000 0.428 12 L N 3.700 124.910 121.223 -0.021 0.000 2.281 12 L HA 0.423 4.763 4.340 0.000 0.000 0.285 12 L C -0.488 176.382 176.870 -0.000 0.000 1.074 12 L CA 0.056 54.885 54.840 -0.018 0.000 0.817 12 L CB 1.323 43.354 42.059 -0.047 0.000 1.168 12 L HN 0.287 nan 8.230 nan 0.000 0.434 13 V N 6.680 126.602 119.914 0.013 0.000 2.370 13 V HA 0.393 4.513 4.120 0.000 0.000 0.283 13 V C 0.310 176.429 176.094 0.042 0.000 1.023 13 V CA -0.485 61.834 62.300 0.032 0.000 0.857 13 V CB 1.309 33.148 31.823 0.027 0.000 0.985 13 V HN 0.764 nan 8.190 nan 0.000 0.443 14 M N 5.100 124.740 119.600 0.066 0.000 2.069 14 M HA 0.386 4.866 4.480 0.000 0.000 0.349 14 M C -0.743 175.621 176.300 0.107 0.000 1.194 14 M CA -0.289 55.058 55.300 0.078 0.000 1.081 14 M CB 1.313 33.966 32.600 0.088 0.000 1.500 14 M HN 0.429 nan 8.290 nan 0.000 0.438 15 V N 2.765 122.737 119.914 0.097 0.000 2.509 15 V HA 0.147 4.267 4.120 0.000 0.000 0.284 15 V C 1.053 177.236 176.094 0.149 0.000 1.047 15 V CA 0.037 62.404 62.300 0.112 0.000 0.952 15 V CB 1.658 33.528 31.823 0.079 0.000 0.988 15 V HN 1.007 nan 8.190 nan 0.000 0.469 16 S N 3.132 118.949 115.700 0.195 0.000 2.387 16 S HA -0.008 4.462 4.470 0.000 0.000 0.226 16 S C 0.806 175.509 174.600 0.173 0.000 1.026 16 S CA 0.761 59.107 58.200 0.243 0.000 0.972 16 S CB -0.113 63.257 63.200 0.283 0.000 0.814 16 S HN 0.758 nan 8.310 nan 0.000 0.477 17 N N -0.565 118.214 118.700 0.131 0.000 2.697 17 N HA 0.258 4.998 4.740 0.000 0.000 0.271 17 N C -0.289 175.271 175.510 0.083 0.000 1.149 17 N CA -0.397 52.714 53.050 0.103 0.000 0.939 17 N CB 0.861 39.405 38.487 0.095 0.000 1.534 17 N HN 0.185 nan 8.380 nan 0.000 0.556 18 I N 2.151 122.762 120.570 0.069 0.000 2.614 18 I HA -0.113 4.057 4.170 0.000 0.000 0.258 18 I C 1.594 177.738 176.117 0.046 0.000 1.189 18 I CA 1.114 62.446 61.300 0.052 0.000 1.462 18 I CB 0.227 38.253 38.000 0.043 0.000 1.092 18 I HN 0.654 nan 8.210 nan 0.000 0.442 19 A N 0.130 122.979 122.820 0.048 0.000 2.208 19 A HA -0.050 4.270 4.320 0.000 0.000 0.209 19 A C 0.938 178.548 177.584 0.043 0.000 1.161 19 A CA 0.115 52.177 52.037 0.041 0.000 0.782 19 A CB -0.453 18.569 19.000 0.036 0.000 0.816 19 A HN 0.426 nan 8.150 nan 0.000 0.477 20 N N 1.130 119.864 118.700 0.057 0.000 2.420 20 N HA 0.149 4.889 4.740 0.000 0.000 0.262 20 N C -1.681 173.883 175.510 0.090 0.000 1.144 20 N CA -2.190 50.904 53.050 0.073 0.000 0.952 20 N CB 1.186 39.731 38.487 0.097 0.000 1.081 20 N HN 0.042 nan 8.380 nan 0.000 0.480 21 P HA -0.146 nan 4.420 nan 0.000 0.221 21 P C 1.249 178.605 177.300 0.094 0.000 1.145 21 P CA 0.777 63.918 63.100 0.068 0.000 0.795 21 P CB 0.004 31.739 31.700 0.059 0.000 0.775 22 F N 0.961 120.908 119.950 -0.005 0.000 2.146 22 F HA -0.183 4.344 4.527 0.000 0.000 0.298 22 F C 2.161 177.958 175.800 -0.004 0.000 1.096 22 F CA 1.357 59.352 58.000 -0.008 0.000 1.275 22 F CB -0.966 38.016 39.000 -0.029 0.000 1.008 22 F HN -0.076 nan 8.300 nan 0.000 0.480 23 C N 0.908 120.244 119.300 0.061 0.000 2.413 23 C HA -0.152 4.308 4.460 0.000 0.000 0.276 23 C C 3.189 178.114 174.990 -0.108 0.000 1.236 23 C CA 1.231 60.219 59.018 -0.050 0.000 1.735 23 C CB -1.925 25.854 27.740 0.064 0.000 2.031 23 C HN 0.656 nan 8.230 nan 0.000 0.474 24 A N 0.468 123.256 122.820 -0.054 0.000 1.933 24 A HA 0.053 4.373 4.320 0.000 0.000 0.218 24 A C 2.350 179.882 177.584 -0.088 0.000 1.175 24 A CA 2.128 54.136 52.037 -0.049 0.000 0.628 24 A CB -0.809 18.181 19.000 -0.016 0.000 0.814 24 A HN 0.598 nan 8.150 nan 0.000 0.444 25 A N -0.655 122.086 122.820 -0.131 0.000 1.898 25 A HA 0.057 4.377 4.320 0.000 0.000 0.216 25 A C 2.213 179.669 177.584 -0.213 0.000 1.181 25 A CA 1.655 53.601 52.037 -0.152 0.000 0.620 25 A CB -0.814 18.098 19.000 -0.146 0.000 0.819 25 A HN 0.368 nan 8.150 nan 0.000 0.442 26 V N -0.283 119.419 119.914 -0.353 0.000 2.358 26 V HA -0.215 3.905 4.120 0.000 0.000 0.246 26 V C 2.568 178.570 176.094 -0.153 0.000 1.047 26 V CA 1.874 63.991 62.300 -0.305 0.000 1.035 26 V CB -0.824 30.748 31.823 -0.418 0.000 0.658 26 V HN 0.357 nan 8.190 nan 0.000 0.452 27 V N 0.098 119.941 119.914 -0.119 0.000 2.324 27 V HA -0.365 3.755 4.120 0.000 0.000 0.250 27 V C 2.453 178.517 176.094 -0.050 0.000 1.060 27 V CA 2.508 64.771 62.300 -0.062 0.000 1.042 27 V CB -0.762 31.038 31.823 -0.039 0.000 0.650 27 V HN 0.570 nan 8.190 nan 0.000 0.450 28 K N 0.115 120.481 120.400 -0.058 0.000 2.044 28 K HA -0.201 4.119 4.320 0.000 0.000 0.210 28 K C 2.141 178.718 176.600 -0.039 0.000 1.049 28 K CA 1.866 58.127 56.287 -0.042 0.000 0.927 28 K CB -0.601 31.872 32.500 -0.044 0.000 0.713 28 K HN 0.531 nan 8.250 nan 0.000 0.443 29 G N 0.971 109.739 108.800 -0.054 0.000 2.403 29 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 29 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 29 G C 1.497 176.376 174.900 -0.036 0.000 1.154 29 G CA 0.662 45.735 45.100 -0.045 0.000 0.784 29 G HN 0.245 nan 8.290 nan 0.000 0.538 30 I N 0.672 121.218 120.570 -0.040 0.000 2.118 30 I HA -0.229 3.941 4.170 0.000 0.000 0.241 30 I C 2.801 178.911 176.117 -0.012 0.000 1.070 30 I CA 1.594 62.877 61.300 -0.028 0.000 1.327 30 I CB -0.239 37.746 38.000 -0.026 0.000 1.034 30 I HN 0.253 nan 8.210 nan 0.000 0.405 31 E N 0.508 120.704 120.200 -0.007 0.000 2.110 31 E HA -0.245 4.105 4.350 0.000 0.000 0.193 31 E C 2.188 178.795 176.600 0.013 0.000 0.988 31 E CA 1.145 57.549 56.400 0.008 0.000 0.804 31 E CB -0.032 29.670 29.700 0.004 0.000 0.745 31 E HN 0.410 nan 8.360 nan 0.000 0.458 32 K N 0.022 120.423 120.400 0.002 0.000 2.026 32 K HA -0.100 4.220 4.320 0.000 0.000 0.208 32 K C 2.293 178.901 176.600 0.014 0.000 1.048 32 K CA 1.699 57.989 56.287 0.005 0.000 0.929 32 K CB -0.093 32.404 32.500 -0.004 0.000 0.713 32 K HN 0.041 nan 8.250 nan 0.000 0.439 33 T N 0.759 115.318 114.554 0.008 0.000 2.812 33 T HA -0.085 4.265 4.350 0.000 0.000 0.264 33 T C 1.930 176.655 174.700 0.041 0.000 1.042 33 T CA 1.196 63.304 62.100 0.015 0.000 1.140 33 T CB -0.204 68.661 68.868 -0.005 0.000 0.870 33 T HN 0.301 nan 8.240 nan 0.000 0.445 34 A N 1.854 124.700 122.820 0.043 0.000 1.902 34 A HA -0.131 4.189 4.320 0.000 0.000 0.217 34 A C 2.117 179.790 177.584 0.147 0.000 1.181 34 A CA 1.400 53.495 52.037 0.097 0.000 0.623 34 A CB -0.449 18.594 19.000 0.071 0.000 0.818 34 A HN 0.559 nan 8.150 nan 0.000 0.443 35 E N -0.573 119.680 120.200 0.089 0.000 2.427 35 E HA -0.047 4.303 4.350 0.000 0.000 0.196 35 E C 1.195 177.830 176.600 0.059 0.000 1.028 35 E CA 0.263 56.708 56.400 0.074 0.000 0.864 35 E CB 0.050 29.778 29.700 0.045 0.000 0.813 35 E HN 0.337 nan 8.360 nan 0.000 0.514 36 K N 0.599 121.036 120.400 0.062 0.000 2.418 36 K HA 0.066 4.386 4.320 0.000 0.000 0.195 36 K C 0.894 177.538 176.600 0.073 0.000 1.035 36 K CA 0.354 56.674 56.287 0.053 0.000 1.003 36 K CB 0.238 32.765 32.500 0.045 0.000 0.793 36 K HN 0.081 nan 8.250 nan 0.000 0.494 37 N N -0.051 118.720 118.700 0.119 0.000 2.235 37 N HA 0.046 4.786 4.740 0.000 0.000 0.231 37 N C 0.285 175.879 175.510 0.139 0.000 1.177 37 N CA 0.480 53.634 53.050 0.172 0.000 0.874 37 N CB 1.437 40.077 38.487 0.254 0.000 1.097 37 N HN 0.236 nan 8.380 nan 0.000 0.518 38 G N 0.865 109.683 108.800 0.030 0.000 2.142 38 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 38 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 38 G C -0.669 174.028 174.900 -0.339 0.000 1.015 38 G CA -0.067 44.944 45.100 -0.149 0.000 0.716 38 G HN 0.328 nan 8.290 nan 0.000 0.508 39 Y N -0.293 120.021 120.300 0.023 0.000 2.485 39 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 39 Y C 0.722 176.629 175.900 0.012 0.000 0.998 39 Y CA -1.135 56.977 58.100 0.019 0.000 1.059 39 Y CB 1.350 39.823 38.460 0.022 0.000 1.234 39 Y HN 0.097 nan 8.280 nan 0.000 0.461 40 R N 2.028 122.626 120.500 0.163 0.000 2.856 40 R HA 0.590 4.930 4.340 0.000 0.000 0.258 40 R C -1.242 175.120 176.300 0.104 0.000 1.066 40 R CA -0.957 55.205 56.100 0.103 0.000 1.045 40 R CB 1.551 31.884 30.300 0.055 0.000 1.178 40 R HN 0.523 nan 8.270 nan 0.000 0.499 41 I N 2.317 122.924 120.570 0.062 0.000 2.433 41 I HA 0.397 4.567 4.170 0.000 0.000 0.292 41 I C -0.121 176.014 176.117 0.030 0.000 1.001 41 I CA -0.694 60.632 61.300 0.044 0.000 1.119 41 I CB 1.479 39.497 38.000 0.030 0.000 1.289 41 I HN 0.286 nan 8.210 nan 0.000 0.438 42 L N 6.330 127.567 121.223 0.023 0.000 2.329 42 L HA 0.564 4.904 4.340 0.000 0.000 0.279 42 L C -0.444 176.433 176.870 0.011 0.000 1.014 42 L CA -0.649 54.199 54.840 0.014 0.000 0.814 42 L CB 2.040 44.104 42.059 0.008 0.000 1.257 42 L HN 0.340 nan 8.230 nan 0.000 0.424 43 L N 2.283 123.514 121.223 0.012 0.000 2.334 43 L HA 0.580 4.920 4.340 0.000 0.000 0.272 43 L C -0.600 176.280 176.870 0.016 0.000 1.020 43 L CA -0.580 54.270 54.840 0.016 0.000 0.812 43 L CB 2.091 44.162 42.059 0.019 0.000 1.264 43 L HN 0.585 nan 8.230 nan 0.000 0.439 44 C N 1.895 121.208 119.300 0.023 0.000 2.481 44 C HA 0.388 4.848 4.460 0.000 0.000 0.324 44 C C -0.160 174.853 174.990 0.039 0.000 1.170 44 C CA -0.814 58.218 59.018 0.023 0.000 1.361 44 C CB 1.092 28.841 27.740 0.015 0.000 1.977 44 C HN 0.845 nan 8.230 nan 0.000 0.459 45 N N 2.587 121.310 118.700 0.039 0.000 2.807 45 N HA 0.160 4.900 4.740 0.000 0.000 0.259 45 N C 1.303 176.848 175.510 0.058 0.000 1.149 45 N CA 0.407 53.489 53.050 0.053 0.000 1.042 45 N CB 0.800 39.316 38.487 0.047 0.000 1.367 45 N HN 0.831 nan 8.380 nan 0.000 0.516 46 T N -0.637 113.958 114.554 0.069 0.000 2.937 46 T HA -0.022 4.328 4.350 0.000 0.000 0.260 46 T C 0.359 175.106 174.700 0.079 0.000 1.051 46 T CA 0.215 62.353 62.100 0.063 0.000 1.141 46 T CB -0.406 68.500 68.868 0.062 0.000 0.879 46 T HN 0.558 nan 8.240 nan 0.000 0.459 47 E N 1.250 121.522 120.200 0.120 0.000 2.440 47 E HA -0.198 4.152 4.350 0.000 0.000 0.246 47 E C -0.106 176.574 176.600 0.134 0.000 1.165 47 E CA 0.288 56.784 56.400 0.160 0.000 0.726 47 E CB -2.313 27.460 29.700 0.122 0.000 1.271 47 E HN 0.598 nan 8.360 nan 0.000 0.397 48 S N -0.768 114.992 115.700 0.100 0.000 3.521 48 S HA -0.229 4.241 4.470 0.000 0.000 0.362 48 S C -0.018 174.566 174.600 -0.026 0.000 1.044 48 S CA 1.342 59.535 58.200 -0.012 0.000 1.091 48 S CB -0.682 62.404 63.200 -0.190 0.000 0.908 48 S HN 0.588 nan 8.310 nan 0.000 0.473 49 D N 0.436 120.840 120.400 0.007 0.000 2.317 49 D HA 0.356 4.996 4.640 0.000 0.000 0.234 49 D C 0.754 177.052 176.300 -0.004 0.000 1.112 49 D CA -0.651 53.348 54.000 -0.001 0.000 0.840 49 D CB 1.039 41.847 40.800 0.013 0.000 1.078 49 D HN 0.149 nan 8.370 nan 0.000 0.486 50 L N 5.047 126.261 121.223 -0.015 0.000 2.141 50 L HA -0.001 4.340 4.340 0.000 0.000 0.209 50 L C 2.036 178.899 176.870 -0.012 0.000 1.094 50 L CA 1.982 56.813 54.840 -0.014 0.000 0.763 50 L CB -0.481 41.566 42.059 -0.019 0.000 0.908 50 L HN 0.544 nan 8.230 nan 0.000 0.437 51 A N -0.607 122.207 122.820 -0.011 0.000 1.898 51 A HA -0.174 4.146 4.320 0.000 0.000 0.216 51 A C 2.428 180.006 177.584 -0.009 0.000 1.181 51 A CA 1.458 53.488 52.037 -0.011 0.000 0.620 51 A CB -0.476 18.519 19.000 -0.009 0.000 0.819 51 A HN 0.435 nan 8.150 nan 0.000 0.442 52 R N -0.105 120.393 120.500 -0.003 0.000 2.091 52 R HA -0.106 4.234 4.340 0.000 0.000 0.238 52 R C 2.555 178.851 176.300 -0.006 0.000 1.136 52 R CA 1.698 57.798 56.100 -0.000 0.000 0.959 52 R CB -0.397 29.910 30.300 0.011 0.000 0.856 52 R HN 0.541 nan 8.270 nan 0.000 0.437 53 S N 0.451 116.149 115.700 -0.004 0.000 2.356 53 S HA -0.124 4.346 4.470 0.000 0.000 0.223 53 S C 1.825 176.405 174.600 -0.034 0.000 1.032 53 S CA 1.115 59.308 58.200 -0.011 0.000 1.005 53 S CB -0.207 62.992 63.200 -0.001 0.000 0.867 53 S HN 0.327 nan 8.310 nan 0.000 0.449 54 R N 0.922 121.403 120.500 -0.032 0.000 2.105 54 R HA -0.093 4.247 4.340 0.000 0.000 0.239 54 R C 2.780 179.052 176.300 -0.047 0.000 1.135 54 R CA 1.521 57.596 56.100 -0.043 0.000 0.967 54 R CB -0.506 29.776 30.300 -0.031 0.000 0.861 54 R HN 0.452 nan 8.270 nan 0.000 0.442 55 S N 0.493 116.172 115.700 -0.035 0.000 2.355 55 S HA -0.145 4.325 4.470 0.000 0.000 0.222 55 S C 2.364 176.939 174.600 -0.043 0.000 1.031 55 S CA 1.320 59.499 58.200 -0.034 0.000 0.993 55 S CB -0.341 62.846 63.200 -0.022 0.000 0.859 55 S HN 0.642 nan 8.310 nan 0.000 0.453 56 C N 0.854 120.129 119.300 -0.042 0.000 2.448 56 C HA 0.340 4.800 4.460 0.000 0.000 0.280 56 C C 2.326 177.270 174.990 -0.077 0.000 1.398 56 C CA -0.140 58.850 59.018 -0.047 0.000 1.774 56 C CB -1.888 25.833 27.740 -0.031 0.000 1.888 56 C HN 0.565 nan 8.230 nan 0.000 0.519 57 L N 2.483 123.649 121.223 -0.095 0.000 2.551 57 L HA -0.040 4.300 4.340 0.000 0.000 0.228 57 L C 2.889 179.667 176.870 -0.153 0.000 1.153 57 L CA 1.499 56.251 54.840 -0.147 0.000 0.851 57 L CB -0.646 41.309 42.059 -0.172 0.000 0.959 57 L HN 0.627 nan 8.230 nan 0.000 0.451 58 T N -2.698 111.792 114.554 -0.107 0.000 2.929 58 T HA -0.161 4.189 4.350 0.000 0.000 0.271 58 T C 1.729 176.363 174.700 -0.109 0.000 1.085 58 T CA 0.802 62.844 62.100 -0.097 0.000 1.125 58 T CB -0.391 68.439 68.868 -0.063 0.000 0.874 58 T HN 0.295 nan 8.240 nan 0.000 0.494 59 L N -0.235 120.920 121.223 -0.113 0.000 2.131 59 L HA 0.050 4.390 4.340 0.000 0.000 0.210 59 L C 2.761 179.530 176.870 -0.169 0.000 1.092 59 L CA 0.946 55.719 54.840 -0.111 0.000 0.759 59 L CB -0.607 41.398 42.059 -0.089 0.000 0.903 59 L HN 0.270 nan 8.230 nan 0.000 0.435 60 L N -0.568 120.492 121.223 -0.271 0.000 2.007 60 L HA -0.183 4.157 4.340 0.000 0.000 0.205 60 L C 2.967 179.556 176.870 -0.467 0.000 1.073 60 L CA 1.677 56.223 54.840 -0.491 0.000 0.744 60 L CB -0.384 41.232 42.059 -0.737 0.000 0.898 60 L HN 0.429 nan 8.230 nan 0.000 0.435 61 S N -0.184 115.319 115.700 -0.327 0.000 2.365 61 S HA -0.187 4.283 4.470 0.000 0.000 0.225 61 S C 1.880 176.437 174.600 -0.073 0.000 1.039 61 S CA 1.331 59.447 58.200 -0.140 0.000 1.033 61 S CB -1.309 61.841 63.200 -0.083 0.000 0.887 61 S HN 0.462 nan 8.310 nan 0.000 0.447 62 G N 0.939 109.691 108.800 -0.081 0.000 2.708 62 G HA2 0.122 4.082 3.960 0.000 0.000 0.210 62 G HA3 0.122 4.082 3.960 0.000 0.000 0.210 62 G C 0.458 175.337 174.900 -0.034 0.000 1.141 62 G CA 0.184 45.257 45.100 -0.045 0.000 0.788 62 G HN 0.658 nan 8.290 nan 0.000 0.531 63 K N -1.475 118.896 120.400 -0.050 0.000 3.160 63 K HA -0.194 4.126 4.320 0.000 0.000 0.280 63 K C 1.388 177.983 176.600 -0.009 0.000 1.154 63 K CA 0.999 57.279 56.287 -0.011 0.000 0.822 63 K CB -1.135 31.384 32.500 0.031 0.000 1.239 63 K HN 0.277 nan 8.250 nan 0.000 0.489 64 M N -0.272 119.309 119.600 -0.032 0.000 2.476 64 M HA 0.062 4.542 4.480 0.000 0.000 0.262 64 M C 0.935 177.234 176.300 -0.003 0.000 1.111 64 M CA 0.773 56.065 55.300 -0.014 0.000 1.127 64 M CB 0.067 32.654 32.600 -0.022 0.000 1.376 64 M HN 0.201 nan 8.290 nan 0.000 0.465 65 V N -3.171 116.726 119.914 -0.029 0.000 2.962 65 V HA 0.524 4.644 4.120 0.000 0.000 0.313 65 V C -0.307 175.785 176.094 -0.003 0.000 1.099 65 V CA -0.794 61.504 62.300 -0.003 0.000 0.971 65 V CB 2.102 33.901 31.823 -0.040 0.000 1.028 65 V HN -0.069 nan 8.190 nan 0.000 0.430 66 D N 1.871 122.313 120.400 0.070 0.000 2.339 66 D HA 0.493 5.133 4.640 0.000 0.000 0.217 66 D C 0.664 177.003 176.300 0.064 0.000 1.050 66 D CA 1.578 55.645 54.000 0.112 0.000 0.856 66 D CB 0.827 41.764 40.800 0.230 0.000 0.922 66 D HN 1.220 nan 8.370 nan 0.000 0.518 67 G N -0.914 107.878 108.800 -0.014 0.000 2.355 67 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 67 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 67 G C -2.059 172.817 174.900 -0.040 0.000 1.507 67 G CA -0.571 44.525 45.100 -0.007 0.000 0.823 67 G HN 0.030 nan 8.290 nan 0.000 0.569 68 V N 1.048 120.959 119.914 -0.004 0.000 2.588 68 V HA 0.801 4.921 4.120 0.000 0.000 0.304 68 V C -0.702 175.477 176.094 0.142 0.000 1.042 68 V CA -0.963 61.344 62.300 0.012 0.000 0.877 68 V CB 1.279 33.041 31.823 -0.101 0.000 0.996 68 V HN 0.684 nan 8.190 nan 0.000 0.425 69 I N 5.706 126.341 120.570 0.110 0.000 2.339 69 I HA 0.424 4.594 4.170 0.000 0.000 0.290 69 I C 0.111 176.324 176.117 0.159 0.000 0.994 69 I CA -0.195 61.191 61.300 0.143 0.000 1.191 69 I CB 1.932 39.977 38.000 0.074 0.000 1.343 69 I HN 0.637 nan 8.210 nan 0.000 0.458 70 T N 6.538 121.225 114.554 0.221 0.000 2.823 70 T HA 0.536 4.886 4.350 0.000 0.000 0.279 70 T C 0.411 175.234 174.700 0.205 0.000 0.998 70 T CA -0.539 61.693 62.100 0.219 0.000 0.994 70 T CB 0.971 70.021 68.868 0.302 0.000 0.960 70 T HN 0.570 nan 8.240 nan 0.000 0.448 71 M N 2.435 122.163 119.600 0.214 0.000 2.405 71 M HA 0.303 4.783 4.480 0.000 0.000 0.292 71 M C -0.171 176.339 176.300 0.350 0.000 1.111 71 M CA -0.504 54.957 55.300 0.269 0.000 0.979 71 M CB 0.402 33.153 32.600 0.252 0.000 1.426 71 M HN 0.430 nan 8.290 nan 0.000 0.509 72 D N 1.921 122.486 120.400 0.275 0.000 2.371 72 D HA 0.315 4.955 4.640 0.000 0.000 0.242 72 D C 0.234 176.598 176.300 0.107 0.000 1.218 72 D CA 0.193 54.333 54.000 0.235 0.000 0.945 72 D CB 0.816 41.685 40.800 0.116 0.000 1.137 72 D HN 0.223 nan 8.370 nan 0.000 0.464 73 A N 0.802 123.437 122.820 -0.308 0.000 2.565 73 A HA -0.051 4.269 4.320 0.000 0.000 0.237 73 A C 1.330 178.807 177.584 -0.179 0.000 1.053 73 A CA -0.198 51.543 52.037 -0.493 0.000 0.755 73 A CB -0.055 18.456 19.000 -0.815 0.000 0.980 73 A HN 0.606 nan 8.150 nan 0.000 0.506 74 L N 3.392 124.538 121.223 -0.127 0.000 2.081 74 L HA -0.196 4.144 4.340 0.000 0.000 0.212 74 L C 2.620 179.443 176.870 -0.079 0.000 1.080 74 L CA 2.945 57.742 54.840 -0.071 0.000 0.754 74 L CB -0.513 41.498 42.059 -0.080 0.000 0.893 74 L HN 0.892 nan 8.230 nan 0.000 0.433 75 S N -2.166 113.463 115.700 -0.119 0.000 2.555 75 S HA -0.154 4.316 4.470 0.000 0.000 0.230 75 S C 1.792 176.359 174.600 -0.054 0.000 0.978 75 S CA 0.859 59.004 58.200 -0.092 0.000 0.934 75 S CB -0.520 62.607 63.200 -0.121 0.000 0.766 75 S HN 0.669 nan 8.310 nan 0.000 0.533 76 E N 0.181 120.355 120.200 -0.043 0.000 2.216 76 E HA 0.009 4.359 4.350 0.000 0.000 0.192 76 E C 1.491 178.151 176.600 0.099 0.000 0.988 76 E CA 0.244 56.650 56.400 0.011 0.000 0.834 76 E CB -0.074 29.632 29.700 0.009 0.000 0.772 76 E HN 0.352 nan 8.360 nan 0.000 0.479 77 L N 1.577 122.867 121.223 0.111 0.000 1.990 77 L HA -0.174 4.166 4.340 0.000 0.000 0.213 77 L C -0.789 176.225 176.870 0.239 0.000 1.072 77 L CA 2.015 56.981 54.840 0.211 0.000 0.755 77 L CB -1.525 40.525 42.059 -0.014 0.000 0.889 77 L HN 0.230 nan 8.230 nan 0.000 0.432 78 P HA -0.171 nan 4.420 nan 0.000 0.220 78 P C 1.063 178.424 177.300 0.103 0.000 1.148 78 P CA 1.266 64.428 63.100 0.103 0.000 0.803 78 P CB -0.016 31.709 31.700 0.041 0.000 0.782 79 E N -0.531 119.720 120.200 0.085 0.000 2.358 79 E HA 0.022 4.372 4.350 0.000 0.000 0.195 79 E C 1.620 178.257 176.600 0.062 0.000 1.010 79 E CA 0.518 56.951 56.400 0.056 0.000 0.856 79 E CB -0.168 29.549 29.700 0.029 0.000 0.795 79 E HN 0.342 nan 8.360 nan 0.000 0.504 80 L N 0.709 122.001 121.223 0.114 0.000 2.858 80 L HA 0.064 4.404 4.340 0.000 0.000 0.251 80 L C 2.384 179.258 176.870 0.007 0.000 1.149 80 L CA -0.090 54.774 54.840 0.041 0.000 0.955 80 L CB 0.092 42.158 42.059 0.013 0.000 1.289 80 L HN 0.071 nan 8.230 nan 0.000 0.542 81 Q N 0.420 120.334 119.800 0.189 0.000 2.170 81 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 81 Q C 1.064 177.123 176.000 0.098 0.000 0.976 81 Q CA 1.540 57.503 55.803 0.267 0.000 0.858 81 Q CB -0.150 28.788 28.738 0.334 0.000 0.907 81 Q HN 0.435 nan 8.270 nan 0.000 0.433 82 N N 0.773 119.507 118.700 0.057 0.000 2.331 82 N HA 0.008 4.748 4.740 0.000 0.000 0.180 82 N C 1.793 177.308 175.510 0.008 0.000 1.019 82 N CA 0.953 54.024 53.050 0.035 0.000 0.881 82 N CB -0.016 38.488 38.487 0.029 0.000 0.972 82 N HN 0.375 nan 8.380 nan 0.000 0.435 83 I N 0.483 121.028 120.570 -0.042 0.000 2.333 83 I HA -0.084 4.086 4.170 0.000 0.000 0.246 83 I C 1.872 177.945 176.117 -0.073 0.000 1.106 83 I CA 0.739 61.998 61.300 -0.069 0.000 1.411 83 I CB 0.035 37.962 38.000 -0.121 0.000 1.082 83 I HN -0.013 nan 8.210 nan 0.000 0.420 84 I N -0.034 120.414 120.570 -0.203 0.000 2.584 84 I HA 0.035 4.205 4.170 0.000 0.000 0.255 84 I C 1.891 178.072 176.117 0.107 0.000 1.145 84 I CA 0.690 61.853 61.300 -0.229 0.000 1.462 84 I CB -0.903 36.499 38.000 -0.998 0.000 1.102 84 I HN 0.406 nan 8.210 nan 0.000 0.433 85 G N 1.727 110.578 108.800 0.085 0.000 2.651 85 G HA2 -0.428 3.532 3.960 0.000 0.000 0.315 85 G HA3 -0.428 3.532 3.960 0.000 0.000 0.315 85 G C 0.954 175.931 174.900 0.129 0.000 1.258 85 G CA 0.587 45.752 45.100 0.108 0.000 1.002 85 G HN 0.510 nan 8.290 nan 0.000 0.551 86 A N -0.548 122.273 122.820 0.001 0.000 2.251 86 A HA 0.629 4.949 4.320 0.000 0.000 0.209 86 A C 0.848 178.425 177.584 -0.013 0.000 1.187 86 A CA 0.323 52.352 52.037 -0.015 0.000 0.823 86 A CB -0.211 18.725 19.000 -0.106 0.000 0.846 86 A HN 0.601 nan 8.150 nan 0.000 0.486 87 F N 0.798 120.767 119.950 0.031 0.000 2.595 87 F HA 0.208 4.735 4.527 0.000 0.000 0.359 87 F C -1.814 174.028 175.800 0.069 0.000 1.147 87 F CA -1.477 56.531 58.000 0.013 0.000 1.341 87 F CB -0.083 38.883 39.000 -0.057 0.000 1.104 87 F HN 0.030 nan 8.300 nan 0.000 0.603 88 P HA -0.094 nan 4.420 nan 0.000 0.262 88 P C -1.105 176.356 177.300 0.268 0.000 1.182 88 P CA 0.359 63.579 63.100 0.199 0.000 0.761 88 P CB 0.223 31.992 31.700 0.115 0.000 0.795 89 W N 4.814 126.141 121.300 0.045 0.000 3.439 89 W HA 0.497 5.157 4.660 0.000 0.000 0.323 89 W C -2.173 174.365 176.519 0.031 0.000 1.174 89 W CA -0.544 56.827 57.345 0.043 0.000 1.224 89 W CB 1.350 30.848 29.460 0.063 0.000 1.348 89 W HN 0.033 nan 8.180 nan 0.000 0.498 90 V N 4.809 124.888 119.914 0.275 0.000 2.808 90 V HA 0.353 4.473 4.120 0.000 0.000 0.308 90 V C -0.798 175.341 176.094 0.074 0.000 1.099 90 V CA -0.833 61.512 62.300 0.076 0.000 0.920 90 V CB 2.008 33.872 31.823 0.070 0.000 1.014 90 V HN 0.420 nan 8.190 nan 0.000 0.425 91 Q N 2.652 122.458 119.800 0.009 0.000 2.293 91 Q HA 0.588 4.928 4.340 0.000 0.000 0.261 91 Q C -1.166 174.911 176.000 0.127 0.000 0.960 91 Q CA -0.125 55.718 55.803 0.066 0.000 0.882 91 Q CB 1.668 30.410 28.738 0.007 0.000 1.275 91 Q HN 0.798 nan 8.270 nan 0.000 0.445 92 C N 3.305 122.702 119.300 0.161 0.000 2.376 92 C HA 0.851 5.311 4.460 0.000 0.000 0.335 92 C C 0.830 175.969 174.990 0.249 0.000 1.229 92 C CA 0.534 59.663 59.018 0.184 0.000 1.867 92 C CB 0.320 28.157 27.740 0.161 0.000 2.319 92 C HN 1.156 nan 8.230 nan 0.000 0.515 93 A N 1.947 124.921 122.820 0.257 0.000 3.396 93 A HA -0.158 4.162 4.320 0.000 0.000 0.267 93 A C 0.134 177.916 177.584 0.329 0.000 1.139 93 A CA 1.400 53.594 52.037 0.262 0.000 1.115 93 A CB -1.511 17.651 19.000 0.270 0.000 1.133 93 A HN 0.835 nan 8.150 nan 0.000 0.920 94 E N -1.547 118.847 120.200 0.323 0.000 2.212 94 E HA 0.601 4.951 4.350 0.000 0.000 0.268 94 E C -1.284 175.500 176.600 0.307 0.000 0.902 94 E CA -0.484 56.101 56.400 0.308 0.000 0.779 94 E CB 1.580 31.410 29.700 0.217 0.000 1.172 94 E HN 0.484 nan 8.360 nan 0.000 0.409 95 Y N 2.201 122.581 120.300 0.133 0.000 2.332 95 Y HA 0.310 4.860 4.550 0.000 0.000 0.326 95 Y C -1.414 174.499 175.900 0.021 0.000 0.978 95 Y CA -1.070 57.082 58.100 0.086 0.000 1.205 95 Y CB 1.019 39.560 38.460 0.135 0.000 1.131 95 Y HN 0.298 nan 8.280 nan 0.000 0.462 96 D N 8.573 128.709 120.400 -0.441 0.000 2.476 96 D HA 0.373 5.013 4.640 0.000 0.000 0.251 96 D C -2.436 173.322 176.300 -0.902 0.000 1.291 96 D CA -2.327 51.332 54.000 -0.570 0.000 0.939 96 D CB 2.436 43.067 40.800 -0.282 0.000 1.221 96 D HN 0.265 nan 8.370 nan 0.000 0.567 97 P HA 0.045 nan 4.420 nan 0.000 0.234 97 P C 1.328 178.410 177.300 -0.364 0.000 1.167 97 P CA 0.409 63.005 63.100 -0.840 0.000 0.763 97 P CB 0.419 31.859 31.700 -0.434 0.000 0.835 98 L N -1.444 119.612 121.223 -0.279 0.000 2.509 98 L HA 0.102 4.442 4.340 0.000 0.000 0.222 98 L C 1.319 178.149 176.870 -0.066 0.000 1.123 98 L CA 0.065 54.836 54.840 -0.115 0.000 0.856 98 L CB -0.264 41.734 42.059 -0.101 0.000 0.985 98 L HN -0.025 nan 8.230 nan 0.000 0.456 99 S N -0.129 115.503 115.700 -0.112 0.000 2.576 99 S HA 0.017 4.487 4.470 0.000 0.000 0.276 99 S C 1.414 176.072 174.600 0.097 0.000 1.339 99 S CA -0.026 58.158 58.200 -0.027 0.000 1.039 99 S CB 1.077 64.237 63.200 -0.065 0.000 0.902 99 S HN 0.373 nan 8.310 nan 0.000 0.516 100 T N 1.330 115.886 114.554 0.003 0.000 3.148 100 T HA 0.166 4.516 4.350 0.000 0.000 0.253 100 T C 0.372 175.016 174.700 -0.092 0.000 1.134 100 T CA -0.080 62.012 62.100 -0.014 0.000 1.051 100 T CB -0.332 68.527 68.868 -0.015 0.000 0.959 100 T HN 0.331 nan 8.240 nan 0.000 0.525 101 V N 2.717 122.529 119.914 -0.169 0.000 2.406 101 V HA 0.335 4.455 4.120 0.000 0.000 0.272 101 V C 0.491 176.476 176.094 -0.183 0.000 1.043 101 V CA -0.790 61.320 62.300 -0.316 0.000 0.915 101 V CB 1.065 32.454 31.823 -0.724 0.000 0.988 101 V HN 0.391 nan 8.190 nan 0.000 0.466 102 S N 3.740 119.328 115.700 -0.187 0.000 2.579 102 S HA 0.444 4.914 4.470 0.000 0.000 0.275 102 S C 0.354 174.931 174.600 -0.038 0.000 1.345 102 S CA -0.363 57.724 58.200 -0.188 0.000 1.031 102 S CB 0.817 63.954 63.200 -0.106 0.000 0.892 102 S HN 1.056 nan 8.310 nan 0.000 0.529 103 S N 0.298 116.047 115.700 0.081 0.000 2.618 103 S HA 0.783 5.253 4.470 0.000 0.000 0.277 103 S C -1.085 173.652 174.600 0.230 0.000 1.138 103 S CA -0.858 57.465 58.200 0.205 0.000 0.844 103 S CB 1.724 65.145 63.200 0.368 0.000 1.127 103 S HN 0.767 nan 8.310 nan 0.000 0.474 104 V N 1.420 121.453 119.914 0.198 0.000 2.711 104 V HA 0.876 4.996 4.120 0.000 0.000 0.304 104 V C -0.915 175.283 176.094 0.173 0.000 1.097 104 V CA 0.660 63.065 62.300 0.176 0.000 0.906 104 V CB 1.240 33.111 31.823 0.079 0.000 1.015 104 V HN 1.823 nan 8.190 nan 0.000 0.427 105 S N 6.187 121.981 115.700 0.157 0.000 2.683 105 S HA 0.672 5.142 4.470 0.000 0.000 0.269 105 S C -0.635 174.026 174.600 0.102 0.000 1.165 105 S CA -0.389 57.903 58.200 0.153 0.000 0.840 105 S CB 1.143 64.453 63.200 0.183 0.000 1.169 105 S HN 1.714 nan 8.310 nan 0.000 0.490 106 I N -1.170 119.478 120.570 0.131 0.000 3.210 106 I HA 0.693 4.863 4.170 0.000 0.000 0.316 106 I C -0.651 175.515 176.117 0.080 0.000 1.067 106 I CA -0.598 60.796 61.300 0.157 0.000 1.047 106 I CB 0.713 38.881 38.000 0.280 0.000 1.352 106 I HN 0.606 nan 8.210 nan 0.000 0.565 107 D N 1.822 122.310 120.400 0.147 0.000 2.411 107 D HA 0.110 4.750 4.640 0.000 0.000 0.225 107 D C 0.364 176.721 176.300 0.095 0.000 1.156 107 D CA -0.020 54.032 54.000 0.087 0.000 0.874 107 D CB 0.640 41.523 40.800 0.139 0.000 1.034 107 D HN 0.501 nan 8.370 nan 0.000 0.502 108 D N 2.605 123.082 120.400 0.129 0.000 2.178 108 D HA -0.114 4.527 4.640 0.000 0.000 0.202 108 D C 1.958 178.312 176.300 0.089 0.000 0.974 108 D CA 0.784 54.864 54.000 0.133 0.000 0.841 108 D CB 0.637 41.553 40.800 0.192 0.000 0.953 108 D HN 0.288 nan 8.370 nan 0.000 0.478 109 V N 1.602 121.541 119.914 0.043 0.000 2.358 109 V HA -0.200 3.920 4.120 0.000 0.000 0.246 109 V C 2.591 178.698 176.094 0.023 0.000 1.047 109 V CA 1.726 64.031 62.300 0.009 0.000 1.035 109 V CB -0.671 31.098 31.823 -0.090 0.000 0.658 109 V HN 0.147 nan 8.190 nan 0.000 0.452 110 A N 0.046 122.891 122.820 0.042 0.000 1.898 110 A HA -0.084 4.236 4.320 0.000 0.000 0.216 110 A C 2.433 179.978 177.584 -0.065 0.000 1.181 110 A CA 2.017 54.117 52.037 0.104 0.000 0.620 110 A CB -0.804 18.373 19.000 0.295 0.000 0.819 110 A HN 0.550 nan 8.150 nan 0.000 0.442 111 A N 0.430 122.944 122.820 -0.509 0.000 1.883 111 A HA -0.126 4.194 4.320 0.000 0.000 0.217 111 A C 2.503 179.885 177.584 -0.335 0.000 1.186 111 A CA 2.505 53.843 52.037 -1.166 0.000 0.624 111 A CB -1.020 17.209 19.000 -1.284 0.000 0.822 111 A HN 0.897 nan 8.150 nan 0.000 0.444 112 S N 0.047 115.775 115.700 0.048 0.000 2.406 112 S HA -0.142 4.328 4.470 0.000 0.000 0.228 112 S C 1.620 176.297 174.600 0.128 0.000 1.020 112 S CA 1.226 59.585 58.200 0.264 0.000 0.965 112 S CB -0.436 63.058 63.200 0.490 0.000 0.798 112 S HN 0.700 nan 8.310 nan 0.000 0.488 113 E N 0.285 120.530 120.200 0.075 0.000 2.106 113 E HA -0.123 4.227 4.350 0.000 0.000 0.192 113 E C 1.784 178.390 176.600 0.010 0.000 0.984 113 E CA 1.162 57.588 56.400 0.043 0.000 0.806 113 E CB -0.337 29.362 29.700 -0.001 0.000 0.750 113 E HN 0.672 nan 8.360 nan 0.000 0.458 114 Y N 1.475 121.706 120.300 -0.114 0.000 2.165 114 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 114 Y C 2.216 177.933 175.900 -0.306 0.000 1.155 114 Y CA 1.202 59.212 58.100 -0.150 0.000 1.164 114 Y CB -0.180 38.234 38.460 -0.078 0.000 0.978 114 Y HN -0.180 nan 8.280 nan 0.000 0.513 115 V N -0.893 118.922 119.914 -0.165 0.000 2.252 115 V HA -0.386 3.734 4.120 0.000 0.000 0.249 115 V C 2.297 178.197 176.094 -0.323 0.000 1.056 115 V CA 2.023 64.122 62.300 -0.335 0.000 1.022 115 V CB -1.051 30.367 31.823 -0.676 0.000 0.641 115 V HN 0.344 nan 8.190 nan 0.000 0.445 116 V N 0.180 119.974 119.914 -0.201 0.000 2.343 116 V HA -0.268 3.852 4.120 0.000 0.000 0.247 116 V C 2.275 178.301 176.094 -0.114 0.000 1.051 116 V CA 2.237 64.495 62.300 -0.070 0.000 1.036 116 V CB -0.806 31.063 31.823 0.077 0.000 0.654 116 V HN 0.566 nan 8.190 nan 0.000 0.451 117 D N -0.525 119.795 120.400 -0.133 0.000 2.149 117 D HA -0.156 4.484 4.640 0.000 0.000 0.198 117 D C 2.369 178.477 176.300 -0.319 0.000 0.990 117 D CA 1.019 54.924 54.000 -0.159 0.000 0.839 117 D CB -0.221 40.481 40.800 -0.164 0.000 0.948 117 D HN 0.385 nan 8.370 nan 0.000 0.460 118 Q N 0.224 119.748 119.800 -0.460 0.000 2.046 118 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 118 Q C 2.702 178.571 176.000 -0.218 0.000 0.975 118 Q CA 0.443 55.992 55.803 -0.423 0.000 0.836 118 Q CB -0.647 27.704 28.738 -0.645 0.000 0.896 118 Q HN 0.368 nan 8.270 nan 0.000 0.428 119 L N -0.136 120.987 121.223 -0.168 0.000 2.043 119 L HA -0.198 4.142 4.340 0.000 0.000 0.212 119 L C 2.414 179.210 176.870 -0.123 0.000 1.075 119 L CA 0.982 55.766 54.840 -0.094 0.000 0.752 119 L CB -0.698 41.330 42.059 -0.051 0.000 0.891 119 L HN 0.030 nan 8.230 nan 0.000 0.432 120 V N -0.439 119.361 119.914 -0.190 0.000 2.427 120 V HA -0.260 3.860 4.120 0.000 0.000 0.248 120 V C 2.498 178.466 176.094 -0.211 0.000 1.051 120 V CA 1.596 63.746 62.300 -0.249 0.000 1.048 120 V CB -0.459 31.058 31.823 -0.511 0.000 0.666 120 V HN 0.388 nan 8.190 nan 0.000 0.456 121 K N 0.646 120.926 120.400 -0.199 0.000 2.097 121 K HA -0.146 4.174 4.320 0.000 0.000 0.206 121 K C 2.148 178.690 176.600 -0.098 0.000 1.049 121 K CA 1.717 57.919 56.287 -0.142 0.000 0.933 121 K CB -0.246 32.169 32.500 -0.143 0.000 0.717 121 K HN 0.620 nan 8.250 nan 0.000 0.442 122 S N -1.074 114.573 115.700 -0.088 0.000 2.603 122 S HA 0.092 4.562 4.470 0.000 0.000 0.220 122 S C 1.159 175.728 174.600 -0.052 0.000 0.967 122 S CA 0.524 58.692 58.200 -0.053 0.000 0.920 122 S CB 0.436 63.617 63.200 -0.030 0.000 0.773 122 S HN 0.448 nan 8.310 nan 0.000 0.529 123 G N 0.636 109.393 108.800 -0.071 0.000 2.179 123 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 123 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 123 G C -0.098 174.764 174.900 -0.063 0.000 0.990 123 G CA -0.251 44.812 45.100 -0.063 0.000 0.646 123 G HN 0.444 nan 8.290 nan 0.000 0.517 124 K N 0.397 120.757 120.400 -0.067 0.000 2.270 124 K HA 0.524 4.844 4.320 0.000 0.000 0.276 124 K C 0.892 177.450 176.600 -0.070 0.000 1.023 124 K CA -0.013 56.236 56.287 -0.063 0.000 0.955 124 K CB 1.418 33.890 32.500 -0.047 0.000 0.975 124 K HN 0.350 nan 8.250 nan 0.000 0.471 125 K N 1.377 121.733 120.400 -0.074 0.000 2.562 125 K HA 0.141 4.461 4.320 0.000 0.000 0.218 125 K C -0.114 176.442 176.600 -0.074 0.000 1.374 125 K CA 0.083 56.334 56.287 -0.060 0.000 0.996 125 K CB 0.899 33.367 32.500 -0.053 0.000 1.127 125 K HN 0.284 nan 8.250 nan 0.000 0.603 126 R N 1.464 121.854 120.500 -0.184 0.000 2.494 126 R HA 0.385 4.725 4.340 0.000 0.000 0.284 126 R C -1.063 175.027 176.300 -0.350 0.000 1.525 126 R CA -0.216 55.585 56.100 -0.498 0.000 1.460 126 R CB 0.850 30.582 30.300 -0.946 0.000 1.134 126 R HN -0.040 nan 8.270 nan 0.000 0.592 127 I N 1.783 122.409 120.570 0.094 0.000 2.336 127 I HA 0.424 4.595 4.170 0.000 0.000 0.292 127 I C 0.372 176.831 176.117 0.571 0.000 0.991 127 I CA -0.460 60.996 61.300 0.260 0.000 1.227 127 I CB 1.743 39.914 38.000 0.285 0.000 1.366 127 I HN 0.433 nan 8.210 nan 0.000 0.466 128 A N 6.599 129.678 122.820 0.432 0.000 2.311 128 A HA 0.848 5.168 4.320 0.000 0.000 0.334 128 A C -1.098 176.497 177.584 0.019 0.000 1.139 128 A CA -0.534 51.708 52.037 0.341 0.000 0.830 128 A CB 1.394 20.548 19.000 0.256 0.000 1.234 128 A HN 0.620 nan 8.150 nan 0.000 0.483 129 L N 1.268 122.288 121.223 -0.338 0.000 2.362 129 L HA 0.638 4.978 4.340 0.000 0.000 0.275 129 L C -1.112 175.514 176.870 -0.406 0.000 0.998 129 L CA -0.200 54.291 54.840 -0.581 0.000 0.820 129 L CB 1.334 42.673 42.059 -1.201 0.000 1.270 129 L HN 0.580 nan 8.230 nan 0.000 0.415 130 I N 5.246 125.614 120.570 -0.337 0.000 2.307 130 I HA 0.346 4.516 4.170 0.000 0.000 0.289 130 I C -0.148 175.780 176.117 -0.315 0.000 1.021 130 I CA -0.359 60.773 61.300 -0.279 0.000 1.224 130 I CB 0.925 38.825 38.000 -0.167 0.000 1.376 130 I HN 0.634 nan 8.210 nan 0.000 0.470 131 N N 4.065 122.554 118.700 -0.351 0.000 2.518 131 N HA 0.304 5.044 4.740 0.000 0.000 0.284 131 N C 0.021 175.563 175.510 0.053 0.000 1.230 131 N CA -0.186 52.738 53.050 -0.210 0.000 0.941 131 N CB 1.557 39.894 38.487 -0.250 0.000 1.219 131 N HN 0.582 nan 8.380 nan 0.000 0.560 132 H N -0.693 118.391 119.070 0.023 0.000 3.022 132 H HA 0.340 4.896 4.556 0.000 0.000 0.180 132 H C -1.096 174.291 175.328 0.098 0.000 1.111 132 H CA 0.438 56.519 56.048 0.055 0.000 1.304 132 H CB -0.024 29.728 29.762 -0.016 0.000 1.290 132 H HN 0.494 nan 8.280 nan 0.000 0.441 133 D N 0.725 120.894 120.400 -0.384 0.000 2.454 133 D HA 0.151 4.791 4.640 0.000 0.000 0.247 133 D C 0.456 176.684 176.300 -0.121 0.000 1.129 133 D CA -0.244 53.538 54.000 -0.363 0.000 0.877 133 D CB 0.597 41.100 40.800 -0.495 0.000 1.082 133 D HN 0.451 nan 8.370 nan 0.000 0.537 134 L N 2.490 123.638 121.223 -0.124 0.000 2.633 134 L HA -0.011 4.329 4.340 0.000 0.000 0.235 134 L C 2.177 178.954 176.870 -0.155 0.000 1.163 134 L CA 0.566 55.337 54.840 -0.115 0.000 0.859 134 L CB -0.160 41.826 42.059 -0.122 0.000 0.973 134 L HN 0.448 nan 8.230 nan 0.000 0.451 135 A N -0.784 121.929 122.820 -0.179 0.000 2.019 135 A HA -0.154 4.166 4.320 0.000 0.000 0.219 135 A C 0.546 177.879 177.584 -0.418 0.000 1.164 135 A CA 0.761 52.624 52.037 -0.289 0.000 0.644 135 A CB -0.480 18.311 19.000 -0.348 0.000 0.805 135 A HN 0.302 nan 8.150 nan 0.000 0.449 136 Y N -0.127 119.947 120.300 -0.377 0.000 2.335 136 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 136 Y C 1.478 177.035 175.900 -0.572 0.000 1.094 136 Y CA 0.068 57.814 58.100 -0.589 0.000 1.253 136 Y CB 0.773 38.573 38.460 -1.101 0.000 1.203 136 Y HN 0.328 nan 8.280 nan 0.000 0.508 137 Q N 2.341 121.937 119.800 -0.341 0.000 2.167 137 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 137 Q C 1.435 177.205 176.000 -0.384 0.000 0.970 137 Q CA 1.853 57.431 55.803 -0.376 0.000 0.855 137 Q CB -0.128 28.402 28.738 -0.347 0.000 0.911 137 Q HN 0.964 nan 8.270 nan 0.000 0.438 138 Y N -1.976 118.254 120.300 -0.117 0.000 2.274 138 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 138 Y C 2.015 177.836 175.900 -0.132 0.000 1.145 138 Y CA 0.761 58.797 58.100 -0.106 0.000 1.203 138 Y CB -1.000 37.398 38.460 -0.104 0.000 0.984 138 Y HN 0.079 nan 8.280 nan 0.000 0.533 139 A N 0.698 123.393 122.820 -0.207 0.000 1.968 139 A HA -0.162 4.158 4.320 0.000 0.000 0.217 139 A C 2.160 179.709 177.584 -0.059 0.000 1.169 139 A CA 1.399 53.378 52.037 -0.097 0.000 0.638 139 A CB -0.636 18.287 19.000 -0.128 0.000 0.812 139 A HN 0.636 nan 8.150 nan 0.000 0.446 140 Q N -1.187 118.553 119.800 -0.099 0.000 2.079 140 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 140 Q C 2.018 178.071 176.000 0.087 0.000 0.974 140 Q CA 1.515 57.296 55.803 -0.037 0.000 0.840 140 Q CB -0.244 28.426 28.738 -0.114 0.000 0.898 140 Q HN 0.732 nan 8.270 nan 0.000 0.430 141 H N 0.381 119.467 119.070 0.027 0.000 2.389 141 H HA 0.015 4.571 4.556 0.000 0.000 0.299 141 H C 1.982 177.345 175.328 0.058 0.000 1.081 141 H CA 1.140 57.220 56.048 0.053 0.000 1.345 141 H CB 0.096 29.904 29.762 0.076 0.000 1.393 141 H HN 0.137 nan 8.280 nan 0.000 0.520 142 R N 0.321 120.910 120.500 0.148 0.000 2.092 142 R HA -0.093 4.247 4.340 0.000 0.000 0.231 142 R C 2.274 178.645 176.300 0.118 0.000 1.119 142 R CA 1.175 57.322 56.100 0.079 0.000 0.970 142 R CB -0.013 30.200 30.300 -0.145 0.000 0.864 142 R HN 0.428 nan 8.270 nan 0.000 0.440 143 E N 0.378 120.627 120.200 0.082 0.000 2.077 143 E HA -0.156 4.194 4.350 0.000 0.000 0.193 143 E C 1.566 178.303 176.600 0.228 0.000 0.989 143 E CA 1.542 58.023 56.400 0.134 0.000 0.800 143 E CB 0.171 29.928 29.700 0.095 0.000 0.746 143 E HN 0.182 nan 8.360 nan 0.000 0.452 144 S N -0.078 115.730 115.700 0.179 0.000 2.357 144 S HA -0.065 4.405 4.470 0.000 0.000 0.221 144 S C 1.964 176.650 174.600 0.143 0.000 1.031 144 S CA 0.826 59.115 58.200 0.148 0.000 0.982 144 S CB -0.589 62.688 63.200 0.127 0.000 0.853 144 S HN 0.527 nan 8.310 nan 0.000 0.458 145 G N 0.772 109.665 108.800 0.156 0.000 2.476 145 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 145 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 145 G C 1.270 176.286 174.900 0.194 0.000 1.164 145 G CA 1.299 46.484 45.100 0.141 0.000 0.768 145 G HN 0.592 nan 8.290 nan 0.000 0.560 146 Y N 0.943 121.336 120.300 0.155 0.000 2.097 146 Y HA -0.066 4.484 4.550 0.000 0.000 0.282 146 Y C 2.579 178.560 175.900 0.135 0.000 1.152 146 Y CA 1.692 59.904 58.100 0.187 0.000 1.136 146 Y CB -0.291 38.296 38.460 0.213 0.000 0.975 146 Y HN 0.120 nan 8.280 nan 0.000 0.498 147 L N 0.421 121.642 121.223 -0.002 0.000 2.056 147 L HA -0.229 4.111 4.340 0.000 0.000 0.207 147 L C 2.132 178.951 176.870 -0.086 0.000 1.078 147 L CA 1.302 56.050 54.840 -0.154 0.000 0.749 147 L CB -0.643 41.441 42.059 0.042 0.000 0.901 147 L HN 0.325 nan 8.230 nan 0.000 0.433 148 N N 0.020 118.717 118.700 -0.006 0.000 2.166 148 N HA -0.195 4.545 4.740 0.000 0.000 0.186 148 N C 1.947 177.466 175.510 0.015 0.000 1.019 148 N CA 1.049 54.103 53.050 0.006 0.000 0.856 148 N CB -0.283 38.208 38.487 0.007 0.000 0.993 148 N HN 0.133 nan 8.380 nan 0.000 0.426 149 R N 0.869 121.373 120.500 0.007 0.000 2.153 149 R HA 0.205 4.545 4.340 0.000 0.000 0.218 149 R C 2.100 178.485 176.300 0.142 0.000 1.072 149 R CA 0.396 56.528 56.100 0.053 0.000 0.990 149 R CB -0.388 29.945 30.300 0.055 0.000 0.889 149 R HN 0.199 nan 8.270 nan 0.000 0.452 150 L N 0.187 121.420 121.223 0.017 0.000 2.046 150 L HA -0.189 4.151 4.340 0.000 0.000 0.208 150 L C 1.977 178.881 176.870 0.057 0.000 1.077 150 L CA 1.231 56.082 54.840 0.018 0.000 0.747 150 L CB -0.444 41.522 42.059 -0.155 0.000 0.896 150 L HN 0.054 nan 8.230 nan 0.000 0.432 151 K N -0.175 120.241 120.400 0.026 0.000 2.097 151 K HA -0.147 4.173 4.320 0.000 0.000 0.205 151 K C 1.955 178.582 176.600 0.045 0.000 1.050 151 K CA 1.211 57.514 56.287 0.027 0.000 0.938 151 K CB -0.724 31.789 32.500 0.022 0.000 0.718 151 K HN 0.165 nan 8.250 nan 0.000 0.442 152 F N 1.755 121.639 119.950 -0.110 0.000 2.202 152 F HA -0.203 4.324 4.527 0.000 0.000 0.301 152 F C 1.781 177.433 175.800 -0.247 0.000 1.082 152 F CA 1.628 59.511 58.000 -0.196 0.000 1.313 152 F CB 0.002 38.829 39.000 -0.288 0.000 1.024 152 F HN 0.176 nan 8.300 nan 0.000 0.495 153 H N -0.047 119.001 119.070 -0.037 0.000 2.526 153 H HA 0.259 4.815 4.556 0.000 0.000 0.274 153 H C 1.910 177.168 175.328 -0.117 0.000 0.999 153 H CA 0.484 56.447 56.048 -0.143 0.000 1.157 153 H CB -0.460 29.294 29.762 -0.013 0.000 1.407 153 H HN 0.369 nan 8.280 nan 0.000 0.568 154 G N 1.468 110.258 108.800 -0.017 0.000 2.225 154 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 154 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 154 G C 0.232 175.143 174.900 0.017 0.000 1.024 154 G CA 0.129 45.219 45.100 -0.017 0.000 0.784 154 G HN 0.309 nan 8.290 nan 0.000 0.507 155 L N -0.307 120.943 121.223 0.046 0.000 2.380 155 L HA 0.311 4.651 4.340 0.000 0.000 0.273 155 L C 1.488 178.390 176.870 0.053 0.000 1.138 155 L CA -0.406 54.466 54.840 0.053 0.000 0.832 155 L CB 0.835 42.935 42.059 0.070 0.000 1.124 155 L HN 0.090 nan 8.230 nan 0.000 0.454 156 D N 0.956 121.398 120.400 0.069 0.000 2.249 156 D HA -0.131 4.509 4.640 0.000 0.000 0.205 156 D C 0.163 176.524 176.300 0.102 0.000 0.962 156 D CA 0.563 54.604 54.000 0.068 0.000 0.860 156 D CB 0.202 41.040 40.800 0.064 0.000 0.955 156 D HN 0.400 nan 8.370 nan 0.000 0.505 157 Y N 0.676 120.982 120.300 0.012 0.000 2.335 157 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 157 Y C -0.611 175.308 175.900 0.030 0.000 1.094 157 Y CA -0.110 58.007 58.100 0.028 0.000 1.253 157 Y CB 0.862 39.345 38.460 0.038 0.000 1.203 157 Y HN -0.282 nan 8.280 nan 0.000 0.508 158 S N 6.349 121.862 115.700 -0.311 0.000 2.575 158 S HA 0.690 5.160 4.470 0.000 0.000 0.278 158 S C -1.553 172.825 174.600 -0.370 0.000 1.139 158 S CA -0.889 57.203 58.200 -0.180 0.000 0.954 158 S CB 0.867 64.013 63.200 -0.089 0.000 1.054 158 S HN 0.859 nan 8.310 nan 0.000 0.483 159 R N 3.145 123.615 120.500 -0.050 0.000 2.604 159 R HA 0.611 4.951 4.340 0.000 0.000 0.261 159 R C -2.177 174.119 176.300 -0.007 0.000 1.080 159 R CA -0.703 55.361 56.100 -0.061 0.000 0.917 159 R CB 0.579 30.743 30.300 -0.227 0.000 1.252 159 R HN 0.523 nan 8.270 nan 0.000 0.456 160 I N 1.959 122.472 120.570 -0.096 0.000 2.498 160 I HA 0.404 4.574 4.170 0.000 0.000 0.290 160 I C -0.624 175.294 176.117 -0.331 0.000 1.032 160 I CA -0.870 60.257 61.300 -0.288 0.000 1.073 160 I CB 2.325 40.122 38.000 -0.339 0.000 1.251 160 I HN 0.718 nan 8.210 nan 0.000 0.426 161 S N 5.004 120.468 115.700 -0.393 0.000 2.526 161 S HA 0.639 5.109 4.470 0.000 0.000 0.293 161 S C -1.438 172.945 174.600 -0.363 0.000 1.092 161 S CA -0.379 57.664 58.200 -0.261 0.000 0.980 161 S CB 0.853 63.986 63.200 -0.111 0.000 1.048 161 S HN 0.359 nan 8.310 nan 0.000 0.483 162 Y N 2.175 122.465 120.300 -0.018 0.000 2.331 162 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 162 Y C 0.677 176.590 175.900 0.021 0.000 0.976 162 Y CA -0.633 57.463 58.100 -0.008 0.000 1.137 162 Y CB 1.473 39.925 38.460 -0.014 0.000 1.172 162 Y HN 0.830 nan 8.280 nan 0.000 0.478 163 A N 2.717 125.639 122.820 0.171 0.000 2.409 163 A HA 0.188 4.508 4.320 0.000 0.000 0.262 163 A C 1.266 179.004 177.584 0.256 0.000 1.113 163 A CA -0.363 51.756 52.037 0.137 0.000 0.790 163 A CB 0.443 19.460 19.000 0.029 0.000 1.046 163 A HN 0.995 nan 8.150 nan 0.000 0.496 164 E N 2.517 122.812 120.200 0.159 0.000 2.076 164 E HA -0.089 4.261 4.350 0.000 0.000 0.190 164 E C 0.263 177.016 176.600 0.256 0.000 0.979 164 E CA 0.839 57.343 56.400 0.174 0.000 0.807 164 E CB 0.040 29.793 29.700 0.088 0.000 0.761 164 E HN 0.773 nan 8.360 nan 0.000 0.454 165 N N 0.217 118.977 118.700 0.099 0.000 2.471 165 N HA 0.204 4.944 4.740 0.000 0.000 0.288 165 N C -1.169 174.149 175.510 -0.321 0.000 1.220 165 N CA -0.570 52.484 53.050 0.007 0.000 0.893 165 N CB 1.472 39.953 38.487 -0.011 0.000 1.256 165 N HN 0.033 nan 8.380 nan 0.000 0.534 166 L N 2.166 123.159 121.223 -0.383 0.000 2.389 166 L HA 0.254 4.594 4.340 0.000 0.000 0.265 166 L C -1.040 175.733 176.870 -0.162 0.000 1.167 166 L CA -0.050 54.542 54.840 -0.413 0.000 1.045 166 L CB -1.134 40.716 42.059 -0.348 0.000 1.351 166 L HN 0.572 nan 8.230 nan 0.000 0.419 167 D N 0.092 120.414 120.400 -0.130 0.000 2.639 167 D HA 0.101 4.741 4.640 0.000 0.000 0.271 167 D C 0.474 176.749 176.300 -0.042 0.000 1.254 167 D CA -0.408 53.568 54.000 -0.040 0.000 0.810 167 D CB 0.198 40.982 40.800 -0.027 0.000 1.351 167 D HN 0.125 nan 8.370 nan 0.000 0.427 168 Y N 0.013 120.293 120.300 -0.034 0.000 2.242 168 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 168 Y C 2.020 177.910 175.900 -0.017 0.000 1.137 168 Y CA 1.457 59.540 58.100 -0.028 0.000 1.181 168 Y CB -0.442 38.008 38.460 -0.017 0.000 0.989 168 Y HN 0.325 nan 8.280 nan 0.000 0.527 169 M N 1.973 120.948 119.600 -1.040 0.000 2.117 169 M HA -0.060 4.420 4.480 0.000 0.000 0.262 169 M C 2.289 178.417 176.300 -0.287 0.000 1.065 169 M CA 1.933 56.794 55.300 -0.733 0.000 1.114 169 M CB -0.999 31.250 32.600 -0.585 0.000 1.361 169 M HN 0.425 nan 8.290 nan 0.000 0.408 170 A N -0.601 122.095 122.820 -0.206 0.000 1.933 170 A HA 0.032 4.352 4.320 0.000 0.000 0.218 170 A C 2.357 179.890 177.584 -0.085 0.000 1.175 170 A CA 1.731 53.703 52.037 -0.107 0.000 0.628 170 A CB -1.769 17.173 19.000 -0.096 0.000 0.814 170 A HN 0.613 nan 8.150 nan 0.000 0.444 171 G N -0.492 108.251 108.800 -0.095 0.000 2.422 171 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 171 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 171 G C 1.657 176.503 174.900 -0.090 0.000 1.146 171 G CA 1.236 46.293 45.100 -0.072 0.000 0.769 171 G HN 0.579 nan 8.290 nan 0.000 0.547 172 K N -0.158 120.184 120.400 -0.097 0.000 2.031 172 K HA 0.126 4.446 4.320 0.000 0.000 0.205 172 K C 2.538 179.082 176.600 -0.093 0.000 1.049 172 K CA 0.569 56.771 56.287 -0.142 0.000 0.939 172 K CB -0.240 32.239 32.500 -0.036 0.000 0.717 172 K HN 0.309 nan 8.250 nan 0.000 0.438 173 L N 0.546 121.794 121.223 0.042 0.000 2.017 173 L HA -0.176 4.164 4.340 0.000 0.000 0.208 173 L C 2.643 179.559 176.870 0.076 0.000 1.073 173 L CA 1.300 56.219 54.840 0.132 0.000 0.745 173 L CB -0.713 41.387 42.059 0.068 0.000 0.894 173 L HN 0.274 nan 8.230 nan 0.000 0.432 174 A N -0.098 122.727 122.820 0.008 0.000 1.903 174 A HA -0.263 4.057 4.320 0.000 0.000 0.219 174 A C 2.377 179.944 177.584 -0.029 0.000 1.191 174 A CA 2.702 54.732 52.037 -0.012 0.000 0.638 174 A CB -1.090 17.882 19.000 -0.046 0.000 0.823 174 A HN 0.441 nan 8.150 nan 0.000 0.451 175 T N -0.673 113.823 114.554 -0.096 0.000 2.737 175 T HA -0.085 4.265 4.350 0.000 0.000 0.265 175 T C 1.540 176.172 174.700 -0.113 0.000 1.038 175 T CA 1.534 63.544 62.100 -0.151 0.000 1.144 175 T CB -0.435 68.270 68.868 -0.271 0.000 0.866 175 T HN 0.372 nan 8.240 nan 0.000 0.434 176 F N 1.583 121.541 119.950 0.012 0.000 2.126 176 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 176 F C 2.916 178.727 175.800 0.018 0.000 1.096 176 F CA 0.897 58.906 58.000 0.015 0.000 1.255 176 F CB -1.116 37.890 39.000 0.010 0.000 0.997 176 F HN 0.122 nan 8.300 nan 0.000 0.479 177 S N 0.007 115.813 115.700 0.177 0.000 2.382 177 S HA -0.148 4.322 4.470 0.000 0.000 0.228 177 S C 2.052 176.704 174.600 0.087 0.000 1.027 177 S CA 1.135 59.401 58.200 0.110 0.000 0.991 177 S CB -0.384 62.862 63.200 0.077 0.000 0.823 177 S HN 0.349 nan 8.310 nan 0.000 0.469 178 L N 0.674 121.940 121.223 0.071 0.000 2.240 178 L HA 0.104 4.444 4.340 0.000 0.000 0.211 178 L C 2.141 179.073 176.870 0.103 0.000 1.106 178 L CA 0.572 55.461 54.840 0.081 0.000 0.793 178 L CB -0.323 41.778 42.059 0.070 0.000 0.927 178 L HN 0.308 nan 8.230 nan 0.000 0.446 179 L N -0.533 120.748 121.223 0.096 0.000 2.313 179 L HA -0.077 4.263 4.340 0.000 0.000 0.214 179 L C 1.136 178.070 176.870 0.107 0.000 1.119 179 L CA 0.706 55.607 54.840 0.102 0.000 0.809 179 L CB -0.204 41.926 42.059 0.119 0.000 0.933 179 L HN 0.093 nan 8.230 nan 0.000 0.449 180 K N 1.032 121.497 120.400 0.108 0.000 2.187 180 K HA 0.182 4.502 4.320 0.000 0.000 0.242 180 K C -0.289 176.356 176.600 0.075 0.000 1.179 180 K CA -0.053 56.286 56.287 0.087 0.000 1.097 180 K CB 0.295 32.843 32.500 0.081 0.000 1.634 180 K HN 0.059 nan 8.250 nan 0.000 0.335 181 S N -0.209 115.537 115.700 0.077 0.000 2.578 181 S HA 0.392 4.862 4.470 0.000 0.000 0.272 181 S C 0.609 175.256 174.600 0.077 0.000 1.145 181 S CA -0.183 58.062 58.200 0.076 0.000 0.835 181 S CB 1.135 64.391 63.200 0.095 0.000 1.104 181 S HN 0.332 nan 8.310 nan 0.000 0.458 182 A N 1.938 124.800 122.820 0.070 0.000 1.873 182 A HA 0.129 4.449 4.320 0.000 0.000 0.218 182 A C 0.807 178.439 177.584 0.080 0.000 1.193 182 A CA 2.175 54.250 52.037 0.064 0.000 0.629 182 A CB -0.915 18.119 19.000 0.056 0.000 0.826 182 A HN 1.095 nan 8.150 nan 0.000 0.447 183 V N 1.948 121.933 119.914 0.119 0.000 2.370 183 V HA 0.252 4.372 4.120 0.000 0.000 0.283 183 V C -0.291 175.917 176.094 0.190 0.000 1.023 183 V CA -0.940 61.449 62.300 0.149 0.000 0.857 183 V CB 1.446 33.400 31.823 0.218 0.000 0.985 183 V HN 0.391 nan 8.190 nan 0.000 0.443 184 K N 6.082 126.537 120.400 0.092 0.000 2.118 184 K HA 0.496 4.816 4.320 0.000 0.000 0.264 184 K C -2.576 173.978 176.600 -0.077 0.000 1.000 184 K CA -1.717 54.608 56.287 0.063 0.000 0.929 184 K CB 1.241 33.761 32.500 0.034 0.000 1.021 184 K HN 0.350 nan 8.250 nan 0.000 0.463 185 P HA 0.061 nan 4.420 nan 0.000 0.276 185 P C -0.481 176.717 177.300 -0.170 0.000 1.244 185 P CA -0.155 62.791 63.100 -0.257 0.000 0.801 185 P CB 0.565 32.239 31.700 -0.043 0.000 1.006 186 D N -0.492 119.787 120.400 -0.201 0.000 2.363 186 D HA 0.383 5.024 4.640 0.000 0.000 0.214 186 D C -0.016 176.249 176.300 -0.059 0.000 1.093 186 D CA -0.421 53.515 54.000 -0.106 0.000 0.837 186 D CB 0.129 40.867 40.800 -0.104 0.000 0.948 186 D HN 0.448 nan 8.370 nan 0.000 0.507 187 A N 0.001 122.798 122.820 -0.040 0.000 2.577 187 A HA 0.615 4.935 4.320 0.000 0.000 0.297 187 A C -1.713 175.917 177.584 0.077 0.000 1.060 187 A CA -0.800 51.251 52.037 0.023 0.000 0.697 187 A CB 0.941 19.960 19.000 0.033 0.000 1.281 187 A HN 0.126 nan 8.150 nan 0.000 0.402 188 I N 2.168 122.795 120.570 0.094 0.000 2.447 188 I HA 0.405 4.575 4.170 0.000 0.000 0.287 188 I C -1.334 174.902 176.117 0.198 0.000 1.023 188 I CA -0.410 60.958 61.300 0.113 0.000 1.083 188 I CB 1.836 39.864 38.000 0.047 0.000 1.245 188 I HN 0.636 nan 8.210 nan 0.000 0.434 189 F N 7.446 127.403 119.950 0.011 0.000 2.361 189 F HA 0.769 5.296 4.527 0.000 0.000 0.364 189 F C -0.172 175.611 175.800 -0.028 0.000 1.117 189 F CA -1.336 56.679 58.000 0.025 0.000 1.071 189 F CB 0.923 39.960 39.000 0.061 0.000 1.188 189 F HN 0.431 nan 8.300 nan 0.000 0.464 190 A N 5.715 128.539 122.820 0.006 0.000 2.325 190 A HA 0.580 4.900 4.320 0.000 0.000 0.333 190 A C 0.441 177.858 177.584 -0.278 0.000 1.155 190 A CA -0.533 51.383 52.037 -0.202 0.000 0.814 190 A CB 0.632 19.591 19.000 -0.069 0.000 1.206 190 A HN 0.684 nan 8.150 nan 0.000 0.482 191 I N 0.954 121.311 120.570 -0.355 0.000 3.334 191 I HA 0.030 4.200 4.170 0.000 0.000 0.282 191 I C 1.026 177.048 176.117 -0.160 0.000 1.313 191 I CA 1.264 62.353 61.300 -0.352 0.000 1.396 191 I CB -0.542 37.258 38.000 -0.334 0.000 1.054 191 I HN 0.540 nan 8.210 nan 0.000 0.495 192 S N -1.100 114.572 115.700 -0.048 0.000 2.533 192 S HA 0.241 4.711 4.470 0.000 0.000 0.271 192 S C 0.403 175.029 174.600 0.042 0.000 1.143 192 S CA -0.740 57.466 58.200 0.009 0.000 0.891 192 S CB 0.985 64.156 63.200 -0.049 0.000 1.105 192 S HN 0.062 nan 8.310 nan 0.000 0.468 193 D N 2.432 122.872 120.400 0.067 0.000 2.190 193 D HA -0.102 4.538 4.640 0.000 0.000 0.200 193 D C 2.025 178.343 176.300 0.030 0.000 0.992 193 D CA 1.209 55.238 54.000 0.049 0.000 0.854 193 D CB -0.162 40.664 40.800 0.044 0.000 0.936 193 D HN 0.341 nan 8.370 nan 0.000 0.462 194 V N 0.923 120.850 119.914 0.021 0.000 2.343 194 V HA -0.210 3.910 4.120 0.000 0.000 0.247 194 V C 2.607 178.715 176.094 0.022 0.000 1.051 194 V CA 1.137 63.452 62.300 0.024 0.000 1.036 194 V CB -0.406 31.421 31.823 0.007 0.000 0.654 194 V HN 0.212 nan 8.190 nan 0.000 0.451 195 L N -0.034 121.179 121.223 -0.016 0.000 2.156 195 L HA -0.077 4.263 4.340 0.000 0.000 0.208 195 L C 2.657 179.521 176.870 -0.011 0.000 1.095 195 L CA 1.319 56.139 54.840 -0.033 0.000 0.770 195 L CB -0.715 41.300 42.059 -0.073 0.000 0.914 195 L HN 0.354 nan 8.230 nan 0.000 0.439 196 A N 0.057 122.880 122.820 0.005 0.000 1.968 196 A HA -0.053 4.267 4.320 0.000 0.000 0.217 196 A C 2.534 180.128 177.584 0.017 0.000 1.169 196 A CA 1.351 53.397 52.037 0.016 0.000 0.638 196 A CB -0.499 18.526 19.000 0.041 0.000 0.812 196 A HN 0.361 nan 8.150 nan 0.000 0.446 197 A N -0.375 122.462 122.820 0.028 0.000 1.933 197 A HA 0.113 4.433 4.320 0.000 0.000 0.218 197 A C 2.315 179.934 177.584 0.059 0.000 1.175 197 A CA 1.856 53.911 52.037 0.030 0.000 0.628 197 A CB -1.163 17.853 19.000 0.026 0.000 0.814 197 A HN 0.672 nan 8.150 nan 0.000 0.444 198 G N -0.817 108.041 108.800 0.098 0.000 2.421 198 G HA2 0.116 4.076 3.960 0.000 0.000 0.217 198 G HA3 0.116 4.076 3.960 0.000 0.000 0.217 198 G C 1.689 176.587 174.900 -0.003 0.000 1.143 198 G CA 1.164 46.340 45.100 0.126 0.000 0.784 198 G HN 0.728 nan 8.290 nan 0.000 0.541 199 A N 1.028 123.828 122.820 -0.033 0.000 1.877 199 A HA 0.035 4.355 4.320 0.000 0.000 0.216 199 A C 2.369 179.908 177.584 -0.074 0.000 1.186 199 A CA 1.205 53.194 52.037 -0.080 0.000 0.620 199 A CB -0.378 18.590 19.000 -0.054 0.000 0.822 199 A HN 0.353 nan 8.150 nan 0.000 0.443 200 I N -0.718 119.833 120.570 -0.031 0.000 2.163 200 I HA -0.336 3.835 4.170 0.000 0.000 0.243 200 I C 2.848 178.951 176.117 -0.024 0.000 1.085 200 I CA 1.988 63.274 61.300 -0.023 0.000 1.347 200 I CB -0.453 37.541 38.000 -0.010 0.000 1.044 200 I HN 0.549 nan 8.210 nan 0.000 0.408 201 Q N 0.935 120.732 119.800 -0.005 0.000 2.061 201 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 201 Q C 2.313 178.303 176.000 -0.016 0.000 0.984 201 Q CA 2.264 58.078 55.803 0.018 0.000 0.846 201 Q CB -0.133 28.658 28.738 0.088 0.000 0.902 201 Q HN 0.546 nan 8.270 nan 0.000 0.421 202 A N 0.453 123.186 122.820 -0.143 0.000 1.933 202 A HA -0.144 4.176 4.320 0.000 0.000 0.218 202 A C 2.047 179.497 177.584 -0.224 0.000 1.175 202 A CA 1.093 52.890 52.037 -0.399 0.000 0.628 202 A CB -0.670 17.711 19.000 -1.032 0.000 0.814 202 A HN 0.460 nan 8.150 nan 0.000 0.444 203 L N -0.738 120.392 121.223 -0.154 0.000 2.017 203 L HA -0.184 4.156 4.340 0.000 0.000 0.208 203 L C 2.845 179.710 176.870 -0.010 0.000 1.073 203 L CA 1.925 56.723 54.840 -0.070 0.000 0.745 203 L CB -0.939 41.087 42.059 -0.054 0.000 0.894 203 L HN 0.364 nan 8.230 nan 0.000 0.432 204 T N -0.857 113.695 114.554 -0.003 0.000 2.720 204 T HA -0.214 4.136 4.350 0.000 0.000 0.268 204 T C 1.663 176.390 174.700 0.046 0.000 1.037 204 T CA 1.413 63.525 62.100 0.019 0.000 1.144 204 T CB -0.207 68.671 68.868 0.015 0.000 0.864 204 T HN 0.389 nan 8.240 nan 0.000 0.444 205 E N 0.689 120.933 120.200 0.074 0.000 2.347 205 E HA 0.023 4.373 4.350 0.000 0.000 0.196 205 E C 2.014 178.698 176.600 0.139 0.000 1.008 205 E CA 0.492 56.964 56.400 0.120 0.000 0.852 205 E CB 0.048 29.862 29.700 0.191 0.000 0.783 205 E HN 0.273 nan 8.360 nan 0.000 0.505 206 S N -0.763 115.018 115.700 0.136 0.000 2.548 206 S HA 0.124 4.594 4.470 0.000 0.000 0.215 206 S C 1.168 175.815 174.600 0.079 0.000 0.976 206 S CA 0.516 58.801 58.200 0.142 0.000 0.908 206 S CB 0.799 64.094 63.200 0.159 0.000 0.781 206 S HN 0.480 nan 8.310 nan 0.000 0.519 207 G N 1.506 110.340 108.800 0.057 0.000 2.160 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 207 G C -0.172 174.744 174.900 0.027 0.000 1.022 207 G CA -0.090 45.033 45.100 0.037 0.000 0.741 207 G HN 0.435 nan 8.290 nan 0.000 0.508 208 L N 0.710 121.947 121.223 0.023 0.000 2.325 208 L HA 0.634 4.974 4.340 0.000 0.000 0.279 208 L C 0.817 177.691 176.870 0.006 0.000 1.054 208 L CA -0.703 54.145 54.840 0.013 0.000 0.804 208 L CB 1.856 43.920 42.059 0.010 0.000 1.200 208 L HN 0.116 nan 8.230 nan 0.000 0.436 209 S N 2.673 118.375 115.700 0.003 0.000 2.562 209 S HA 0.621 5.091 4.470 0.000 0.000 0.275 209 S C -0.299 174.300 174.600 -0.002 0.000 1.281 209 S CA -0.358 57.843 58.200 0.001 0.000 1.045 209 S CB 0.598 63.799 63.200 0.001 0.000 0.962 209 S HN 0.302 nan 8.310 nan 0.000 0.503 210 I N 4.801 125.370 120.570 -0.002 0.000 2.447 210 I HA 0.322 4.492 4.170 0.000 0.000 0.287 210 I C -1.703 174.413 176.117 -0.002 0.000 1.023 210 I CA -1.997 59.301 61.300 -0.003 0.000 1.083 210 I CB 2.448 40.446 38.000 -0.004 0.000 1.245 210 I HN 0.462 nan 8.210 nan 0.000 0.434 211 P HA 0.042 nan 4.420 nan 0.000 0.255 211 P C 0.791 178.088 177.300 -0.004 0.000 1.248 211 P CA 0.472 63.572 63.100 -0.000 0.000 0.807 211 P CB 0.524 32.226 31.700 0.003 0.000 1.150 212 Q N 0.518 120.315 119.800 -0.005 0.000 2.061 212 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 212 Q C 1.826 177.820 176.000 -0.010 0.000 0.984 212 Q CA 1.922 57.721 55.803 -0.007 0.000 0.846 212 Q CB -0.634 28.101 28.738 -0.005 0.000 0.902 212 Q HN 0.295 nan 8.270 nan 0.000 0.421 213 D N -1.131 119.264 120.400 -0.009 0.000 2.149 213 D HA 0.037 4.677 4.640 0.000 0.000 0.206 213 D C -0.207 176.082 176.300 -0.019 0.000 0.967 213 D CA 0.702 54.695 54.000 -0.012 0.000 0.848 213 D CB 0.588 41.384 40.800 -0.007 0.000 0.998 213 D HN -0.014 nan 8.370 nan 0.000 0.474 214 V N 0.875 120.780 119.914 -0.014 0.000 2.567 214 V HA 0.544 4.665 4.120 0.000 0.000 0.298 214 V C -0.344 175.748 176.094 -0.003 0.000 1.047 214 V CA -1.179 61.113 62.300 -0.014 0.000 0.880 214 V CB 1.637 33.452 31.823 -0.014 0.000 1.009 214 V HN 0.132 nan 8.190 nan 0.000 0.429 215 A N 4.504 127.325 122.820 0.003 0.000 2.322 215 A HA 0.845 5.165 4.320 0.000 0.000 0.269 215 A C -0.414 177.189 177.584 0.031 0.000 1.094 215 A CA -0.343 51.704 52.037 0.016 0.000 0.807 215 A CB 0.998 20.010 19.000 0.020 0.000 1.047 215 A HN 0.838 nan 8.150 nan 0.000 0.487 216 V N 1.910 121.846 119.914 0.036 0.000 2.656 216 V HA 0.546 4.666 4.120 0.000 0.000 0.307 216 V C -0.577 175.560 176.094 0.072 0.000 1.051 216 V CA -0.489 61.844 62.300 0.056 0.000 0.893 216 V CB 1.654 33.496 31.823 0.032 0.000 0.999 216 V HN 0.680 nan 8.190 nan 0.000 0.426 217 V N 3.014 123.012 119.914 0.140 0.000 2.656 217 V HA 0.861 4.981 4.120 0.000 0.000 0.307 217 V C 0.597 176.864 176.094 0.287 0.000 1.051 217 V CA 0.054 62.451 62.300 0.163 0.000 0.893 217 V CB 1.787 33.688 31.823 0.130 0.000 0.999 217 V HN 0.995 nan 8.190 nan 0.000 0.426 218 G N 1.988 110.902 108.800 0.190 0.000 2.857 218 G HA2 0.753 4.713 3.960 0.000 0.000 0.217 218 G HA3 0.753 4.713 3.960 0.000 0.000 0.217 218 G C -1.699 173.385 174.900 0.307 0.000 1.357 218 G CA -0.429 44.799 45.100 0.213 0.000 1.033 218 G HN 0.430 nan 8.290 nan 0.000 0.571 219 F N -0.786 119.199 119.950 0.059 0.000 2.605 219 F HA 0.455 4.982 4.527 -0.000 0.000 0.320 219 F C -0.255 175.529 175.800 -0.026 0.000 1.159 219 F CA -0.471 57.548 58.000 0.032 0.000 0.999 219 F CB 2.222 41.215 39.000 -0.013 0.000 1.258 219 F HN 0.550 nan 8.300 nan 0.000 0.464 220 D N 2.284 122.741 120.400 0.095 0.000 1.598 220 D HA -0.068 4.572 4.640 0.000 0.000 0.248 220 D C 0.930 177.288 176.300 0.096 0.000 0.798 220 D CA 1.295 55.382 54.000 0.145 0.000 1.124 220 D CB -1.199 39.703 40.800 0.170 0.000 1.461 220 D HN 1.313 nan 8.370 nan 0.000 0.769 221 G N 0.832 109.657 108.800 0.041 0.000 2.248 221 G HA2 -0.020 3.940 3.960 0.000 0.000 0.263 221 G HA3 -0.020 3.940 3.960 0.000 0.000 0.263 221 G C 0.349 175.274 174.900 0.043 0.000 1.082 221 G CA 0.983 46.094 45.100 0.018 0.000 0.863 221 G HN 1.206 nan 8.290 nan 0.000 0.495 222 V N -3.243 116.705 119.914 0.056 0.000 3.170 222 V HA 0.668 4.788 4.120 0.000 0.000 0.309 222 V C 1.439 177.548 176.094 0.024 0.000 1.071 222 V CA 0.288 62.619 62.300 0.052 0.000 1.063 222 V CB 1.059 32.926 31.823 0.075 0.000 1.123 222 V HN 0.027 nan 8.190 nan 0.000 0.464 223 D N 0.300 120.710 120.400 0.016 0.000 2.182 223 D HA -0.152 4.488 4.640 0.000 0.000 0.201 223 D C 1.623 177.922 176.300 -0.001 0.000 0.986 223 D CA 1.639 55.641 54.000 0.004 0.000 0.847 223 D CB -0.276 40.524 40.800 0.000 0.000 0.942 223 D HN 0.613 nan 8.370 nan 0.000 0.467 224 I N 0.930 121.502 120.570 0.003 0.000 2.335 224 I HA -0.261 3.909 4.170 0.000 0.000 0.251 224 I C 2.050 178.163 176.117 -0.007 0.000 1.129 224 I CA 1.168 62.466 61.300 -0.004 0.000 1.402 224 I CB -0.422 37.578 38.000 0.001 0.000 1.069 224 I HN -0.019 nan 8.210 nan 0.000 0.424 225 S N -0.703 114.996 115.700 -0.003 0.000 2.474 225 S HA -0.173 4.297 4.470 0.000 0.000 0.235 225 S C 1.651 176.239 174.600 -0.020 0.000 0.997 225 S CA 0.914 59.107 58.200 -0.011 0.000 0.949 225 S CB -0.513 62.679 63.200 -0.013 0.000 0.766 225 S HN 0.697 nan 8.310 nan 0.000 0.517 226 Q N -0.418 119.371 119.800 -0.018 0.000 2.282 226 Q HA 0.439 4.779 4.340 0.000 0.000 0.206 226 Q C 1.146 177.134 176.000 -0.020 0.000 0.878 226 Q CA 0.063 55.854 55.803 -0.020 0.000 0.944 226 Q CB 0.171 28.899 28.738 -0.018 0.000 1.100 226 Q HN 0.596 nan 8.270 nan 0.000 0.509 227 I N 0.014 120.572 120.570 -0.021 0.000 3.939 227 I HA -0.003 4.167 4.170 0.000 0.000 0.313 227 I C 0.968 177.069 176.117 -0.028 0.000 1.274 227 I CA 0.210 61.495 61.300 -0.025 0.000 1.301 227 I CB 0.657 38.641 38.000 -0.028 0.000 1.105 227 I HN 0.078 nan 8.210 nan 0.000 0.427 228 T N -0.261 114.278 114.554 -0.026 0.000 2.828 228 T HA 0.446 4.796 4.350 0.000 0.000 0.290 228 T C -0.152 174.534 174.700 -0.022 0.000 1.019 228 T CA -0.420 61.664 62.100 -0.027 0.000 1.031 228 T CB 1.892 70.747 68.868 -0.021 0.000 1.001 228 T HN -0.144 nan 8.240 nan 0.000 0.531 229 V N 3.783 123.685 119.914 -0.021 0.000 2.407 229 V HA 0.405 4.525 4.120 0.000 0.000 0.291 229 V C -1.934 174.152 176.094 -0.013 0.000 1.018 229 V CA -1.675 60.615 62.300 -0.016 0.000 0.842 229 V CB 1.212 33.025 31.823 -0.015 0.000 0.996 229 V HN 0.915 nan 8.190 nan 0.000 0.426 230 P HA 0.272 nan 4.420 nan 0.000 0.270 230 P C -0.134 177.155 177.300 -0.017 0.000 1.223 230 P CA -0.138 62.954 63.100 -0.013 0.000 0.785 230 P CB 0.804 32.497 31.700 -0.011 0.000 0.923 231 A N 1.771 124.579 122.820 -0.020 0.000 2.507 231 A HA 0.172 4.492 4.320 0.000 0.000 0.235 231 A C -0.041 177.524 177.584 -0.032 0.000 1.070 231 A CA -0.161 51.861 52.037 -0.026 0.000 0.768 231 A CB -0.460 18.523 19.000 -0.028 0.000 1.011 231 A HN 0.586 nan 8.150 nan 0.000 0.502 232 L N 2.166 123.367 121.223 -0.037 0.000 2.262 232 L HA 0.385 4.725 4.340 0.000 0.000 0.288 232 L C 0.412 177.235 176.870 -0.078 0.000 1.035 232 L CA 0.282 55.099 54.840 -0.040 0.000 0.820 232 L CB 0.794 42.840 42.059 -0.021 0.000 1.204 232 L HN 0.717 nan 8.230 nan 0.000 0.424 233 T N 3.561 118.053 114.554 -0.104 0.000 2.934 233 T HA 0.298 4.648 4.350 0.000 0.000 0.306 233 T C 0.163 174.738 174.700 -0.209 0.000 1.042 233 T CA 0.488 62.459 62.100 -0.215 0.000 1.145 233 T CB 0.258 68.990 68.868 -0.227 0.000 0.982 233 T HN 0.814 nan 8.240 nan 0.000 0.544 234 T N 1.289 115.647 114.554 -0.328 0.000 2.769 234 T HA 0.424 4.774 4.350 0.000 0.000 0.306 234 T C -1.317 173.194 174.700 -0.316 0.000 1.400 234 T CA -0.677 61.290 62.100 -0.222 0.000 1.007 234 T CB 1.174 69.971 68.868 -0.117 0.000 1.392 234 T HN 0.280 nan 8.240 nan 0.000 0.500 235 V N 3.768 123.474 119.914 -0.346 0.000 2.353 235 V HA 0.401 4.521 4.120 0.000 0.000 0.264 235 V C 0.259 176.168 176.094 -0.308 0.000 1.049 235 V CA -0.471 61.560 62.300 -0.449 0.000 0.896 235 V CB 0.650 31.777 31.823 -1.160 0.000 1.025 235 V HN 0.820 nan 8.190 nan 0.000 0.475 236 Q N 4.834 124.578 119.800 -0.092 0.000 2.296 236 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 236 Q C -0.148 175.892 176.000 0.067 0.000 1.026 236 Q CA 0.436 56.234 55.803 -0.009 0.000 0.912 236 Q CB 0.598 29.338 28.738 0.004 0.000 1.198 236 Q HN 0.719 nan 8.270 nan 0.000 0.407 237 Q N 5.210 125.074 119.800 0.108 0.000 2.230 237 Q HA 0.343 4.683 4.340 0.000 0.000 0.248 237 Q C -1.997 174.089 176.000 0.143 0.000 0.915 237 Q CA -2.031 53.883 55.803 0.186 0.000 0.900 237 Q CB 1.128 30.052 28.738 0.309 0.000 1.229 237 Q HN 0.578 nan 8.270 nan 0.000 0.439 238 P HA 0.094 nan 4.420 nan 0.000 0.231 238 P C -0.108 177.223 177.300 0.051 0.000 1.811 238 P CA 0.174 63.313 63.100 0.066 0.000 1.051 238 P CB 0.447 32.174 31.700 0.045 0.000 1.951 239 S N 1.288 117.011 115.700 0.039 0.000 2.356 239 S HA -0.179 4.291 4.470 0.000 0.000 0.223 239 S C 1.776 176.305 174.600 -0.118 0.000 1.032 239 S CA 1.190 59.350 58.200 -0.066 0.000 1.005 239 S CB -0.387 62.730 63.200 -0.137 0.000 0.867 239 S HN 0.460 nan 8.310 nan 0.000 0.449 240 E N 1.059 121.212 120.200 -0.079 0.000 2.058 240 E HA -0.228 4.122 4.350 0.000 0.000 0.194 240 E C 2.255 178.824 176.600 -0.051 0.000 0.997 240 E CA 1.264 57.623 56.400 -0.068 0.000 0.801 240 E CB -0.097 29.576 29.700 -0.046 0.000 0.746 240 E HN 0.536 nan 8.360 nan 0.000 0.450 241 Q N 0.032 119.813 119.800 -0.031 0.000 2.096 241 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 241 Q C 2.375 178.360 176.000 -0.026 0.000 0.982 241 Q CA 1.477 57.265 55.803 -0.024 0.000 0.850 241 Q CB -0.205 28.527 28.738 -0.011 0.000 0.901 241 Q HN 0.436 nan 8.270 nan 0.000 0.422 242 I N 0.519 121.081 120.570 -0.013 0.000 2.118 242 I HA -0.279 3.891 4.170 0.000 0.000 0.241 242 I C 2.391 178.490 176.117 -0.030 0.000 1.070 242 I CA 1.459 62.757 61.300 -0.003 0.000 1.327 242 I CB -0.747 37.273 38.000 0.035 0.000 1.034 242 I HN 0.295 nan 8.210 nan 0.000 0.405 243 G N 0.393 109.156 108.800 -0.062 0.000 2.418 243 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 243 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 243 G C 1.724 176.595 174.900 -0.047 0.000 1.158 243 G CA 0.551 45.616 45.100 -0.058 0.000 0.771 243 G HN 0.245 nan 8.290 nan 0.000 0.545 244 M N -0.069 119.503 119.600 -0.047 0.000 2.159 244 M HA 0.012 4.492 4.480 0.000 0.000 0.263 244 M C 2.438 178.703 176.300 -0.059 0.000 1.063 244 M CA 1.479 56.753 55.300 -0.044 0.000 1.110 244 M CB -0.104 32.474 32.600 -0.037 0.000 1.374 244 M HN 0.126 nan 8.290 nan 0.000 0.411 245 K N 0.953 121.309 120.400 -0.072 0.000 2.103 245 K HA 0.037 4.357 4.320 0.000 0.000 0.204 245 K C 1.817 178.351 176.600 -0.111 0.000 1.052 245 K CA 1.552 57.767 56.287 -0.120 0.000 0.945 245 K CB -0.471 31.936 32.500 -0.155 0.000 0.722 245 K HN 0.218 nan 8.250 nan 0.000 0.443 246 A N 0.249 123.031 122.820 -0.063 0.000 1.883 246 A HA -0.132 4.188 4.320 0.000 0.000 0.217 246 A C 2.300 179.854 177.584 -0.050 0.000 1.186 246 A CA 2.018 54.033 52.037 -0.036 0.000 0.624 246 A CB -0.924 18.076 19.000 0.000 0.000 0.822 246 A HN 0.110 nan 8.150 nan 0.000 0.444 247 V N -0.263 119.617 119.914 -0.058 0.000 2.287 247 V HA -0.249 3.871 4.120 0.000 0.000 0.248 247 V C 2.773 178.810 176.094 -0.096 0.000 1.053 247 V CA 2.337 64.591 62.300 -0.077 0.000 1.027 247 V CB -0.968 30.817 31.823 -0.063 0.000 0.646 247 V HN 0.561 nan 8.190 nan 0.000 0.447 248 S N -0.060 115.586 115.700 -0.090 0.000 2.374 248 S HA -0.168 4.302 4.470 0.000 0.000 0.227 248 S C 1.854 176.384 174.600 -0.117 0.000 1.037 248 S CA 1.690 59.828 58.200 -0.103 0.000 1.024 248 S CB -0.377 62.763 63.200 -0.100 0.000 0.861 248 S HN 0.493 nan 8.310 nan 0.000 0.456 249 L N 0.205 121.366 121.223 -0.104 0.000 2.109 249 L HA -0.038 4.302 4.340 0.000 0.000 0.207 249 L C 2.302 179.132 176.870 -0.067 0.000 1.086 249 L CA 0.615 55.411 54.840 -0.074 0.000 0.760 249 L CB -0.408 41.621 42.059 -0.050 0.000 0.910 249 L HN 0.269 nan 8.230 nan 0.000 0.437 250 L N -0.196 120.982 121.223 -0.075 0.000 2.093 250 L HA -0.157 4.183 4.340 0.000 0.000 0.208 250 L C 2.304 179.093 176.870 -0.135 0.000 1.085 250 L CA 1.543 56.340 54.840 -0.073 0.000 0.755 250 L CB -0.225 41.783 42.059 -0.086 0.000 0.904 250 L HN 0.108 nan 8.230 nan 0.000 0.435 251 L N -0.880 120.218 121.223 -0.208 0.000 2.141 251 L HA -0.160 4.180 4.340 0.000 0.000 0.209 251 L C 2.487 179.042 176.870 -0.525 0.000 1.094 251 L CA 0.960 55.573 54.840 -0.378 0.000 0.763 251 L CB -0.710 41.111 42.059 -0.397 0.000 0.908 251 L HN 0.322 nan 8.230 nan 0.000 0.437 252 E N 0.166 120.189 120.200 -0.295 0.000 2.110 252 E HA -0.263 4.087 4.350 0.000 0.000 0.193 252 E C 2.101 178.666 176.600 -0.058 0.000 0.988 252 E CA 1.200 57.504 56.400 -0.160 0.000 0.804 252 E CB -0.223 29.441 29.700 -0.059 0.000 0.745 252 E HN 0.641 nan 8.360 nan 0.000 0.458 253 Q N 0.525 120.299 119.800 -0.043 0.000 2.050 253 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 253 Q C 2.394 178.416 176.000 0.037 0.000 0.980 253 Q CA 1.131 56.942 55.803 0.013 0.000 0.840 253 Q CB -0.166 28.593 28.738 0.035 0.000 0.898 253 Q HN 0.273 nan 8.270 nan 0.000 0.424 254 I N -0.176 120.406 120.570 0.019 0.000 2.286 254 I HA -0.209 3.961 4.170 0.000 0.000 0.248 254 I C 0.739 176.974 176.117 0.197 0.000 1.115 254 I CA 0.591 61.950 61.300 0.098 0.000 1.392 254 I CB -0.199 37.861 38.000 0.100 0.000 1.065 254 I HN 0.220 nan 8.210 nan 0.000 0.418 255 H N 0.138 119.241 119.070 0.054 0.000 3.004 255 H HA -0.009 4.547 4.556 -0.000 0.000 0.316 255 H C 1.345 176.696 175.328 0.039 0.000 1.014 255 H CA -0.411 55.667 56.048 0.050 0.000 1.454 255 H CB 0.890 30.678 29.762 0.043 0.000 1.472 255 H HN 0.111 nan 8.280 nan 0.000 0.571 256 S N 1.872 117.650 115.700 0.130 0.000 2.382 256 S HA -0.158 4.312 4.470 0.000 0.000 0.228 256 S C 1.516 176.148 174.600 0.054 0.000 1.027 256 S CA 1.509 59.750 58.200 0.068 0.000 0.991 256 S CB -0.053 63.167 63.200 0.034 0.000 0.823 256 S HN 0.772 nan 8.310 nan 0.000 0.469 257 D N 0.639 121.069 120.400 0.052 0.000 2.339 257 D HA 0.080 4.720 4.640 0.000 0.000 0.217 257 D C 0.260 176.593 176.300 0.055 0.000 1.050 257 D CA -0.005 54.018 54.000 0.038 0.000 0.856 257 D CB -0.123 40.687 40.800 0.016 0.000 0.922 257 D HN 0.271 nan 8.370 nan 0.000 0.518 258 V N 0.422 120.383 119.914 0.080 0.000 2.656 258 V HA 0.401 4.521 4.120 0.000 0.000 0.307 258 V C -1.069 175.057 176.094 0.054 0.000 1.051 258 V CA -1.082 61.258 62.300 0.067 0.000 0.893 258 V CB 1.853 33.723 31.823 0.079 0.000 0.999 258 V HN 0.035 nan 8.190 nan 0.000 0.426 259 L N 7.199 128.445 121.223 0.038 0.000 2.282 259 L HA 0.611 4.951 4.340 0.000 0.000 0.287 259 L C 0.923 177.808 176.870 0.026 0.000 1.075 259 L CA -0.102 54.756 54.840 0.029 0.000 0.839 259 L CB 0.954 43.026 42.059 0.021 0.000 1.219 259 L HN 0.850 nan 8.230 nan 0.000 0.434 260 A N 4.833 127.669 122.820 0.027 0.000 2.462 260 A HA 0.423 4.743 4.320 0.000 0.000 0.243 260 A C 0.053 177.643 177.584 0.011 0.000 1.076 260 A CA -0.168 51.881 52.037 0.019 0.000 0.773 260 A CB 0.287 19.297 19.000 0.017 0.000 1.010 260 A HN 0.537 nan 8.150 nan 0.000 0.493 261 K N 0.859 121.260 120.400 0.002 0.000 2.258 261 K HA 0.494 4.814 4.320 0.000 0.000 0.236 261 K C -0.191 176.387 176.600 -0.036 0.000 1.008 261 K CA -0.596 55.684 56.287 -0.011 0.000 0.869 261 K CB 0.818 33.312 32.500 -0.009 0.000 1.171 261 K HN 0.623 nan 8.250 nan 0.000 0.447 262 T N 1.280 115.797 114.554 -0.061 0.000 2.888 262 T HA 0.289 4.639 4.350 0.000 0.000 0.301 262 T C 0.185 174.776 174.700 -0.182 0.000 1.001 262 T CA -0.424 61.591 62.100 -0.141 0.000 1.147 262 T CB 0.010 68.797 68.868 -0.134 0.000 0.931 262 T HN 0.394 nan 8.240 nan 0.000 0.541 263 V N 1.126 120.880 119.914 -0.268 0.000 2.841 263 V HA 0.541 4.661 4.120 0.000 0.000 0.310 263 V C -1.017 174.885 176.094 -0.320 0.000 1.090 263 V CA -1.041 61.125 62.300 -0.223 0.000 0.930 263 V CB 2.226 34.011 31.823 -0.064 0.000 1.014 263 V HN 0.856 nan 8.190 nan 0.000 0.425 264 H N 2.998 122.099 119.070 0.051 0.000 2.791 264 H HA 0.460 5.016 4.556 0.000 0.000 0.272 264 H C -0.573 174.828 175.328 0.123 0.000 1.188 264 H CA -0.374 55.776 56.048 0.169 0.000 1.436 264 H CB 0.506 30.427 29.762 0.265 0.000 1.467 264 H HN 0.793 nan 8.280 nan 0.000 0.500 265 H N 3.009 122.172 119.070 0.155 0.000 2.722 265 H HA 0.174 4.730 4.556 0.000 0.000 0.328 265 H C 0.212 175.565 175.328 0.042 0.000 1.067 265 H CA -0.051 56.048 56.048 0.084 0.000 1.447 265 H CB 1.887 31.678 29.762 0.049 0.000 1.469 265 H HN 0.392 nan 8.280 nan 0.000 0.544 266 L N 5.266 126.534 121.223 0.075 0.000 2.298 266 L HA 0.306 4.646 4.340 0.000 0.000 0.284 266 L C -0.234 176.660 176.870 0.040 0.000 1.013 266 L CA -0.419 54.407 54.840 -0.022 0.000 0.824 266 L CB 1.200 43.180 42.059 -0.132 0.000 1.221 266 L HN 0.326 nan 8.230 nan 0.000 0.418 267 L N 4.883 126.143 121.223 0.061 0.000 2.343 267 L HA 0.521 4.861 4.340 0.000 0.000 0.275 267 L C -2.096 174.797 176.870 0.037 0.000 1.056 267 L CA -2.035 52.836 54.840 0.052 0.000 0.804 267 L CB 1.407 43.505 42.059 0.064 0.000 1.203 267 L HN 0.329 nan 8.230 nan 0.000 0.440 268 P HA 0.035 nan 4.420 nan 0.000 0.276 268 P C -0.903 176.347 177.300 -0.083 0.000 1.230 268 P CA -0.285 62.718 63.100 -0.161 0.000 0.776 268 P CB 0.309 31.878 31.700 -0.217 0.000 0.888 269 W N 2.247 123.522 121.300 -0.043 0.000 2.359 269 W HA 0.633 5.293 4.660 -0.000 0.000 0.344 269 W C -0.677 175.787 176.519 -0.092 0.000 1.170 269 W CA -0.929 56.382 57.345 -0.058 0.000 1.296 269 W CB 0.695 30.119 29.460 -0.059 0.000 1.197 269 W HN 0.278 nan 8.180 nan 0.000 0.618 270 K N 1.688 122.215 120.400 0.212 0.000 2.427 270 K HA 0.379 4.699 4.320 0.000 0.000 0.252 270 K C -1.854 174.936 176.600 0.317 0.000 0.931 270 K CA -0.874 55.466 56.287 0.088 0.000 0.793 270 K CB 2.090 34.577 32.500 -0.021 0.000 1.211 270 K HN 0.395 nan 8.250 nan 0.000 0.426 271 F N 4.887 124.941 119.950 0.173 0.000 2.421 271 F HA 0.293 4.820 4.527 0.000 0.000 0.358 271 F C -0.874 174.975 175.800 0.082 0.000 1.115 271 F CA -0.338 57.760 58.000 0.163 0.000 1.160 271 F CB 0.783 39.953 39.000 0.284 0.000 1.123 271 F HN 0.084 nan 8.300 nan 0.000 0.508 272 V N 7.694 127.409 119.914 -0.331 0.000 2.328 272 V HA 0.384 4.504 4.120 0.000 0.000 0.278 272 V C -0.190 175.649 176.094 -0.425 0.000 1.021 272 V CA -0.799 61.352 62.300 -0.249 0.000 0.838 272 V CB 1.119 32.852 31.823 -0.151 0.000 0.999 272 V HN 0.595 nan 8.190 nan 0.000 0.447 273 R N 5.374 125.725 120.500 -0.249 0.000 2.267 273 R HA 0.581 4.921 4.340 0.000 0.000 0.319 273 R C 0.092 176.327 176.300 -0.108 0.000 1.067 273 R CA -0.246 55.746 56.100 -0.180 0.000 0.936 273 R CB 1.019 31.339 30.300 0.033 0.000 1.006 273 R HN 0.639 nan 8.270 nan 0.000 0.452 274 R N 1.336 121.768 120.500 -0.114 0.000 3.228 274 R HA 0.148 4.488 4.340 0.000 0.000 0.229 274 R C 0.725 177.004 176.300 -0.036 0.000 1.583 274 R CA -0.934 55.127 56.100 -0.064 0.000 1.035 274 R CB 0.319 30.577 30.300 -0.070 0.000 1.696 274 R HN 0.520 nan 8.270 nan 0.000 0.523 275 Q N 0.927 120.711 119.800 -0.026 0.000 2.369 275 Q HA -0.084 4.257 4.340 0.000 0.000 0.206 275 Q C 1.349 177.343 176.000 -0.011 0.000 0.963 275 Q CA 1.663 57.457 55.803 -0.014 0.000 0.894 275 Q CB 0.164 28.895 28.738 -0.013 0.000 0.965 275 Q HN 0.636 nan 8.270 nan 0.000 0.475 276 S N -1.068 114.622 115.700 -0.017 0.000 2.515 276 S HA -0.063 4.407 4.470 0.000 0.000 0.231 276 S C 1.657 176.258 174.600 0.002 0.000 0.987 276 S CA 0.970 59.165 58.200 -0.008 0.000 0.936 276 S CB 0.160 63.353 63.200 -0.011 0.000 0.766 276 S HN 0.440 nan 8.310 nan 0.000 0.528 277 S N -0.359 115.344 115.700 0.005 0.000 2.727 277 S HA 0.211 4.681 4.470 0.000 0.000 0.249 277 S C 0.738 175.357 174.600 0.032 0.000 1.079 277 S CA -0.171 58.045 58.200 0.028 0.000 0.912 277 S CB -0.421 62.814 63.200 0.059 0.000 0.861 277 S HN 0.480 nan 8.310 nan 0.000 0.484 278 E N 0.000 120.216 120.200 0.026 0.000 2.725 278 E HA 0.000 4.350 4.350 0.000 0.000 0.291 278 E CA 0.000 56.420 56.400 0.033 0.000 0.976 278 E CB 0.000 29.715 29.700 0.025 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440