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 3f9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCXXXXXXX DATA SEQUENCE XXXVNAELGT WQMDCTHLEG KIIIVAVHVA SGFIEAEVIP QESGRQTALF DATA SEQUENCE LLKLASRWPI THLHTDNGAN FTSQEVKMVA WWIGIEQSFG VPYNPQSQGV DATA SEQUENCE VEAMNHHLKN QISRIREQAN TIETIVLMAV HCMNFKRRGG IGDMTPSERL DATA SEQUENCE INMITT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.718 121.935 121.223 -0.009 0.000 2.395 2 L HA 0.225 4.566 4.340 0.002 0.000 0.218 2 L C 2.165 179.020 176.870 -0.024 0.000 1.130 2 L CA 1.851 56.679 54.840 -0.020 0.000 0.826 2 L CB -0.710 41.338 42.059 -0.018 0.000 0.941 2 L HN 0.896 nan 8.230 nan 0.000 0.451 3 E N 2.337 122.530 120.200 -0.012 0.000 2.273 3 E HA -0.233 4.118 4.350 0.002 0.000 0.198 3 E C 2.016 178.605 176.600 -0.019 0.000 1.002 3 E CA 2.000 58.395 56.400 -0.008 0.000 0.828 3 E CB -0.660 29.044 29.700 0.007 0.000 0.747 3 E HN 0.770 nan 8.360 nan 0.000 0.491 4 K N -1.369 119.014 120.400 -0.029 0.000 2.352 4 K HA 0.245 4.567 4.320 0.002 0.000 0.194 4 K C 1.922 178.421 176.600 -0.168 0.000 1.038 4 K CA 0.338 56.586 56.287 -0.064 0.000 1.023 4 K CB 0.287 32.788 32.500 0.001 0.000 0.840 4 K HN 0.241 nan 8.250 nan 0.000 0.519 5 I N 2.244 122.743 120.570 -0.118 0.000 2.163 5 I HA -0.236 3.936 4.170 0.002 0.000 0.240 5 I C 2.309 178.329 176.117 -0.161 0.000 1.081 5 I CA 1.526 62.748 61.300 -0.131 0.000 1.353 5 I CB -0.239 37.714 38.000 -0.078 0.000 1.054 5 I HN 0.099 nan 8.210 nan 0.000 0.407 6 E N 0.343 120.470 120.200 -0.122 0.000 2.048 6 E HA -0.240 4.111 4.350 0.002 0.000 0.202 6 E C -0.006 176.499 176.600 -0.157 0.000 1.021 6 E CA 2.188 58.523 56.400 -0.109 0.000 0.825 6 E CB -1.876 27.782 29.700 -0.069 0.000 0.756 6 E HN 0.382 nan 8.360 nan 0.000 0.454 7 P HA -0.095 nan 4.420 nan 0.000 0.217 7 P C 1.246 178.227 177.300 -0.533 0.000 1.150 7 P CA 1.936 64.874 63.100 -0.271 0.000 0.832 7 P CB -0.130 31.431 31.700 -0.231 0.000 0.787 8 A N 0.645 122.978 122.820 -0.811 0.000 1.902 8 A HA -0.251 4.071 4.320 0.002 0.000 0.217 8 A C 2.240 179.678 177.584 -0.244 0.000 1.181 8 A CA 1.852 53.406 52.037 -0.804 0.000 0.623 8 A CB -1.314 17.332 19.000 -0.590 0.000 0.818 8 A HN 0.359 nan 8.150 nan 0.000 0.443 9 Q N -0.617 119.077 119.800 -0.176 0.000 2.245 9 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 9 Q C 1.783 177.755 176.000 -0.046 0.000 0.955 9 Q CA 1.333 57.090 55.803 -0.076 0.000 0.870 9 Q CB -0.385 28.302 28.738 -0.084 0.000 0.945 9 Q HN 0.708 nan 8.270 nan 0.000 0.461 10 E N 2.137 122.290 120.200 -0.077 0.000 2.058 10 E HA -0.286 4.066 4.350 0.002 0.000 0.194 10 E C 1.920 178.491 176.600 -0.048 0.000 0.997 10 E CA 1.743 58.106 56.400 -0.062 0.000 0.801 10 E CB -0.088 29.580 29.700 -0.054 0.000 0.746 10 E HN 0.450 nan 8.360 nan 0.000 0.450 11 E N -0.691 119.527 120.200 0.029 0.000 2.085 11 E HA -0.269 4.082 4.350 0.002 0.000 0.194 11 E C 1.978 178.641 176.600 0.106 0.000 0.994 11 E CA 1.889 58.393 56.400 0.173 0.000 0.801 11 E CB -0.411 29.565 29.700 0.460 0.000 0.743 11 E HN 0.600 nan 8.360 nan 0.000 0.453 12 H N -0.284 118.783 119.070 -0.005 0.000 2.363 12 H HA 0.068 4.626 4.556 0.003 0.000 0.301 12 H C 1.800 176.934 175.328 -0.324 0.000 1.074 12 H CA 1.713 57.718 56.048 -0.071 0.000 1.354 12 H CB 0.155 29.894 29.762 -0.037 0.000 1.397 12 H HN 0.236 nan 8.280 nan 0.000 0.516 13 E N 0.117 120.232 120.200 -0.141 0.000 2.160 13 E HA -0.184 4.167 4.350 0.002 0.000 0.195 13 E C 1.988 178.360 176.600 -0.380 0.000 0.991 13 E CA 1.041 57.283 56.400 -0.263 0.000 0.810 13 E CB 0.109 29.739 29.700 -0.118 0.000 0.742 13 E HN 0.415 nan 8.360 nan 0.000 0.466 14 K N -0.685 119.475 120.400 -0.400 0.000 2.067 14 K HA -0.074 4.247 4.320 0.002 0.000 0.203 14 K C 1.087 177.374 176.600 -0.521 0.000 1.048 14 K CA 1.096 57.049 56.287 -0.557 0.000 0.954 14 K CB 0.226 32.182 32.500 -0.907 0.000 0.737 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Y N -1.931 118.325 120.300 -0.072 0.000 2.430 15 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 15 Y C -0.192 175.702 175.900 -0.011 0.000 1.088 15 Y CA -0.347 57.766 58.100 0.022 0.000 1.267 15 Y CB 0.446 38.955 38.460 0.081 0.000 1.204 15 Y HN 0.087 nan 8.280 nan 0.000 0.515 16 H N -0.276 118.647 119.070 -0.245 0.000 2.886 16 H HA -0.139 4.418 4.556 0.002 0.000 0.294 16 H C -0.075 175.044 175.328 -0.348 0.000 1.246 16 H CA 0.501 56.107 56.048 -0.737 0.000 1.142 16 H CB -1.635 27.914 29.762 -0.355 0.000 1.358 16 H HN 0.183 nan 8.280 nan 0.000 0.406 17 S N 2.050 117.741 115.700 -0.014 0.000 2.593 17 S HA -0.010 4.462 4.470 0.002 0.000 0.300 17 S C 1.265 176.008 174.600 0.239 0.000 1.267 17 S CA 0.219 58.515 58.200 0.160 0.000 1.065 17 S CB 0.710 64.054 63.200 0.240 0.000 0.807 17 S HN 0.574 nan 8.310 nan 0.000 0.499 18 N N 2.210 121.018 118.700 0.179 0.000 2.294 18 N HA 0.085 4.826 4.740 0.002 0.000 0.248 18 N C 1.110 176.723 175.510 0.172 0.000 1.300 18 N CA -0.597 52.561 53.050 0.179 0.000 0.925 18 N CB -0.338 38.213 38.487 0.106 0.000 1.188 18 N HN 0.207 nan 8.380 nan 0.000 0.512 19 V N 0.517 120.510 119.914 0.131 0.000 2.233 19 V HA -0.240 3.882 4.120 0.002 0.000 0.247 19 V C 2.342 178.501 176.094 0.109 0.000 1.050 19 V CA 2.099 64.465 62.300 0.110 0.000 1.010 19 V CB -0.867 31.001 31.823 0.075 0.000 0.637 19 V HN 0.667 nan 8.190 nan 0.000 0.444 20 K N -0.260 120.190 120.400 0.084 0.000 2.152 20 K HA -0.266 4.056 4.320 0.002 0.000 0.206 20 K C 2.159 178.821 176.600 0.103 0.000 1.048 20 K CA 1.790 58.123 56.287 0.076 0.000 0.933 20 K CB -0.159 32.364 32.500 0.039 0.000 0.721 20 K HN 0.507 nan 8.250 nan 0.000 0.447 21 E N 1.446 121.709 120.200 0.105 0.000 2.046 21 E HA -0.107 4.245 4.350 0.002 0.000 0.190 21 E C 1.821 178.533 176.600 0.187 0.000 0.982 21 E CA 1.025 57.499 56.400 0.124 0.000 0.800 21 E CB -0.247 29.513 29.700 0.099 0.000 0.756 21 E HN 0.173 nan 8.360 nan 0.000 0.449 22 L N 0.241 121.598 121.223 0.223 0.000 2.012 22 L HA -0.212 4.130 4.340 0.002 0.000 0.210 22 L C 2.606 179.656 176.870 0.299 0.000 1.073 22 L CA 1.543 56.575 54.840 0.320 0.000 0.748 22 L CB -0.608 41.618 42.059 0.279 0.000 0.891 22 L HN 0.167 nan 8.230 nan 0.000 0.431 23 S N -1.531 114.291 115.700 0.202 0.000 2.365 23 S HA -0.270 4.201 4.470 0.002 0.000 0.225 23 S C 1.959 176.649 174.600 0.149 0.000 1.039 23 S CA 1.347 59.644 58.200 0.161 0.000 1.033 23 S CB -0.479 62.795 63.200 0.123 0.000 0.887 23 S HN 0.499 nan 8.310 nan 0.000 0.447 24 H N 1.168 120.272 119.070 0.057 0.000 2.321 24 H HA -0.056 4.501 4.556 0.002 0.000 0.300 24 H C 2.286 177.591 175.328 -0.038 0.000 1.087 24 H CA 1.979 58.035 56.048 0.014 0.000 1.319 24 H CB -0.129 29.636 29.762 0.004 0.000 1.379 24 H HN 0.206 nan 8.280 nan 0.000 0.501 25 K N 0.229 120.608 120.400 -0.035 0.000 2.097 25 K HA -0.116 4.205 4.320 0.002 0.000 0.206 25 K C 1.437 177.709 176.600 -0.547 0.000 1.049 25 K CA 1.664 57.741 56.287 -0.350 0.000 0.933 25 K CB -0.325 31.874 32.500 -0.501 0.000 0.717 25 K HN 0.219 nan 8.250 nan 0.000 0.442 26 F N -1.393 118.561 119.950 0.006 0.000 2.706 26 F HA 0.342 4.870 4.527 0.002 0.000 0.308 26 F C 1.231 177.022 175.800 -0.014 0.000 1.095 26 F CA 0.104 58.106 58.000 0.002 0.000 1.244 26 F CB 0.855 39.870 39.000 0.026 0.000 1.063 26 F HN 0.174 nan 8.300 nan 0.000 0.582 27 G N 2.295 111.158 108.800 0.106 0.000 2.179 27 G HA2 -0.320 3.642 3.960 0.002 0.000 0.257 27 G HA3 -0.320 3.642 3.960 0.002 0.000 0.257 27 G C 0.376 175.328 174.900 0.086 0.000 1.010 27 G CA 0.399 45.535 45.100 0.060 0.000 0.736 27 G HN 0.535 nan 8.290 nan 0.000 0.513 28 I N -1.761 118.885 120.570 0.127 0.000 2.581 28 I HA 0.649 4.820 4.170 0.002 0.000 0.288 28 I C -1.821 174.337 176.117 0.068 0.000 1.047 28 I CA -2.655 58.697 61.300 0.087 0.000 1.374 28 I CB 0.891 38.938 38.000 0.079 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.106 nan 4.420 nan 0.000 0.269 29 P C -0.094 177.230 177.300 0.039 0.000 1.209 29 P CA 0.053 63.175 63.100 0.036 0.000 0.776 29 P CB 0.535 32.249 31.700 0.024 0.000 0.876 30 N N 2.041 120.764 118.700 0.038 0.000 2.094 30 N HA -0.169 4.572 4.740 0.002 0.000 0.191 30 N C 1.425 176.953 175.510 0.030 0.000 1.023 30 N CA 1.526 54.600 53.050 0.039 0.000 0.857 30 N CB -0.479 38.028 38.487 0.035 0.000 1.013 30 N HN 0.271 nan 8.380 nan 0.000 0.426 31 L N 0.004 121.240 121.223 0.021 0.000 2.093 31 L HA -0.073 4.269 4.340 0.002 0.000 0.208 31 L C 2.112 178.987 176.870 0.008 0.000 1.085 31 L CA 0.958 55.806 54.840 0.013 0.000 0.755 31 L CB -1.221 40.843 42.059 0.009 0.000 0.904 31 L HN 0.132 nan 8.230 nan 0.000 0.435 32 V N 0.080 120.000 119.914 0.009 0.000 2.358 32 V HA -0.213 3.909 4.120 0.002 0.000 0.246 32 V C 2.836 178.929 176.094 -0.002 0.000 1.047 32 V CA 1.427 63.727 62.300 -0.001 0.000 1.035 32 V CB -1.106 30.717 31.823 -0.000 0.000 0.658 32 V HN 0.430 nan 8.190 nan 0.000 0.452 33 A N 0.372 123.203 122.820 0.020 0.000 1.877 33 A HA -0.259 4.062 4.320 0.002 0.000 0.216 33 A C 2.424 180.016 177.584 0.014 0.000 1.186 33 A CA 2.111 54.168 52.037 0.033 0.000 0.620 33 A CB -0.594 18.448 19.000 0.071 0.000 0.822 33 A HN 0.483 nan 8.150 nan 0.000 0.443 34 R N -0.190 120.319 120.500 0.016 0.000 2.091 34 R HA -0.263 4.079 4.340 0.002 0.000 0.238 34 R C 2.421 178.713 176.300 -0.014 0.000 1.136 34 R CA 2.117 58.222 56.100 0.009 0.000 0.959 34 R CB -0.291 30.017 30.300 0.014 0.000 0.856 34 R HN 0.693 nan 8.270 nan 0.000 0.437 35 Q N 0.665 120.453 119.800 -0.020 0.000 2.119 35 Q HA -0.115 4.227 4.340 0.002 0.000 0.201 35 Q C 1.833 177.795 176.000 -0.063 0.000 0.972 35 Q CA 1.942 57.726 55.803 -0.032 0.000 0.847 35 Q CB -0.398 28.325 28.738 -0.026 0.000 0.903 35 Q HN 0.526 nan 8.270 nan 0.000 0.433 36 I N 0.059 120.577 120.570 -0.087 0.000 2.226 36 I HA -0.229 3.942 4.170 0.002 0.000 0.245 36 I C 2.062 178.006 176.117 -0.289 0.000 1.100 36 I CA 1.055 62.258 61.300 -0.162 0.000 1.374 36 I CB -0.270 37.638 38.000 -0.153 0.000 1.057 36 I HN 0.144 nan 8.210 nan 0.000 0.413 37 V N 1.124 120.896 119.914 -0.236 0.000 2.379 37 V HA -0.222 3.900 4.120 0.002 0.000 0.245 37 V C 2.121 178.164 176.094 -0.085 0.000 1.044 37 V CA 1.755 63.921 62.300 -0.223 0.000 1.036 37 V CB -0.802 31.016 31.823 -0.008 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 N N 0.997 119.668 118.700 -0.048 0.000 2.142 38 N HA -0.124 4.618 4.740 0.002 0.000 0.186 38 N C 1.962 177.462 175.510 -0.017 0.000 1.023 38 N CA 1.777 54.819 53.050 -0.014 0.000 0.852 38 N CB -0.553 37.929 38.487 -0.008 0.000 0.998 38 N HN 0.609 nan 8.380 nan 0.000 0.424 39 S N -0.816 114.859 115.700 -0.041 0.000 2.660 39 S HA 0.010 4.482 4.470 0.002 0.000 0.228 39 S C 0.890 175.479 174.600 -0.018 0.000 0.966 39 S CA -0.418 57.764 58.200 -0.030 0.000 0.940 39 S CB -0.892 62.283 63.200 -0.041 0.000 0.773 39 S HN 0.318 nan 8.310 nan 0.000 0.535 40 C N 1.585 120.878 119.300 -0.012 0.000 2.369 40 C HA 0.793 5.254 4.460 0.002 0.000 0.358 40 C C 1.942 176.994 174.990 0.104 0.000 1.274 40 C CA -0.259 58.800 59.018 0.069 0.000 1.935 40 C CB -0.033 27.794 27.740 0.145 0.000 2.431 40 C HN 0.629 nan 8.230 nan 0.000 0.545 41 A N 3.800 126.687 122.820 0.112 0.000 1.917 41 A HA -0.186 4.136 4.320 0.002 0.000 0.219 41 A C 1.807 179.435 177.584 0.074 0.000 1.182 41 A CA 1.803 53.889 52.037 0.082 0.000 0.633 41 A CB -0.368 18.678 19.000 0.077 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.741 118.114 119.800 0.092 0.000 2.222 42 Q HA 0.280 4.621 4.340 0.002 0.000 0.206 42 Q C -0.323 175.698 176.000 0.033 0.000 0.877 42 Q CA -0.104 55.710 55.803 0.017 0.000 0.958 42 Q CB 0.346 29.021 28.738 -0.105 0.000 1.075 42 Q HN 0.683 nan 8.270 nan 0.000 0.483 55 N N 0.495 119.142 118.700 -0.089 0.000 2.746 55 N HA 0.746 5.488 4.740 0.002 0.000 0.250 55 N C -0.805 174.655 175.510 -0.083 0.000 1.146 55 N CA 0.556 53.558 53.050 -0.079 0.000 0.828 55 N CB 1.283 39.734 38.487 -0.060 0.000 1.158 55 N HN 1.182 nan 8.380 nan 0.000 0.519 56 A N 1.227 123.984 122.820 -0.106 0.000 2.504 56 A HA 0.689 5.011 4.320 0.002 0.000 0.285 56 A C -0.761 176.763 177.584 -0.099 0.000 1.261 56 A CA -0.629 51.347 52.037 -0.102 0.000 0.741 56 A CB 0.652 19.574 19.000 -0.129 0.000 1.327 56 A HN 0.475 nan 8.150 nan 0.000 0.441 57 E N -0.612 119.542 120.200 -0.076 0.000 2.398 57 E HA 0.224 4.575 4.350 0.002 0.000 0.263 57 E C 0.945 177.518 176.600 -0.046 0.000 1.046 57 E CA -0.021 56.354 56.400 -0.042 0.000 0.908 57 E CB 0.754 30.445 29.700 -0.015 0.000 0.963 57 E HN 0.595 nan 8.360 nan 0.000 0.431 58 L N 3.158 124.395 121.223 0.022 0.000 2.131 58 L HA 0.039 4.381 4.340 0.002 0.000 0.210 58 L C 1.635 178.644 176.870 0.232 0.000 1.092 58 L CA 2.459 57.371 54.840 0.121 0.000 0.759 58 L CB -0.421 41.696 42.059 0.096 0.000 0.903 58 L HN 0.628 nan 8.230 nan 0.000 0.435 59 G N -1.587 107.318 108.800 0.174 0.000 2.920 59 G HA2 -0.010 3.951 3.960 0.002 0.000 0.208 59 G HA3 -0.010 3.951 3.960 0.002 0.000 0.208 59 G C 0.477 175.586 174.900 0.347 0.000 1.159 59 G CA 0.356 45.614 45.100 0.264 0.000 0.784 59 G HN 0.368 nan 8.290 nan 0.000 0.535 60 T N 1.128 115.795 114.554 0.187 0.000 2.780 60 T HA 0.393 4.744 4.350 0.002 0.000 0.294 60 T C -1.091 173.611 174.700 0.003 0.000 0.949 60 T CA -0.050 62.150 62.100 0.167 0.000 1.074 60 T CB 0.884 69.820 68.868 0.114 0.000 0.910 60 T HN 0.249 nan 8.240 nan 0.000 0.501 61 W N 1.544 122.802 121.300 -0.071 0.000 2.864 61 W HA 0.533 5.195 4.660 0.003 0.000 0.343 61 W C -0.059 176.398 176.519 -0.104 0.000 1.109 61 W CA -0.881 56.425 57.345 -0.066 0.000 1.192 61 W CB 1.403 30.857 29.460 -0.009 0.000 1.426 61 W HN 0.434 nan 8.180 nan 0.000 0.529 62 Q N 2.115 122.009 119.800 0.157 0.000 2.337 62 Q HA 0.652 4.994 4.340 0.002 0.000 0.266 62 Q C -0.902 175.146 176.000 0.081 0.000 1.023 62 Q CA -0.984 54.858 55.803 0.064 0.000 0.829 62 Q CB 2.906 31.673 28.738 0.049 0.000 1.306 62 Q HN 0.477 nan 8.270 nan 0.000 0.449 63 M N 1.706 121.263 119.600 -0.072 0.000 2.598 63 M HA 0.503 4.985 4.480 0.002 0.000 0.317 63 M C -1.724 174.447 176.300 -0.215 0.000 1.179 63 M CA -0.238 55.032 55.300 -0.049 0.000 0.936 63 M CB 1.808 34.381 32.600 -0.046 0.000 1.713 63 M HN 0.663 nan 8.290 nan 0.000 0.460 64 D N 1.024 121.485 120.400 0.101 0.000 2.710 64 D HA 0.470 5.111 4.640 0.002 0.000 0.276 64 D C -2.003 174.482 176.300 0.309 0.000 1.267 64 D CA -0.223 53.925 54.000 0.247 0.000 0.772 64 D CB 1.924 42.793 40.800 0.114 0.000 1.299 64 D HN 0.730 nan 8.370 nan 0.000 0.421 65 C N 0.349 119.799 119.300 0.251 0.000 2.493 65 C HA 0.935 5.396 4.460 0.002 0.000 0.326 65 C C -0.070 174.887 174.990 -0.054 0.000 1.200 65 C CA -0.323 58.707 59.018 0.020 0.000 1.739 65 C CB 1.390 29.088 27.740 -0.069 0.000 2.300 65 C HN 0.534 nan 8.230 nan 0.000 0.500 66 T N 0.298 114.727 114.554 -0.207 0.000 2.864 66 T HA 0.590 4.942 4.350 0.002 0.000 0.299 66 T C -1.711 172.761 174.700 -0.380 0.000 1.166 66 T CA -0.372 61.628 62.100 -0.167 0.000 1.007 66 T CB 0.914 69.726 68.868 -0.093 0.000 1.219 66 T HN 0.790 nan 8.240 nan 0.000 0.506 67 H N 1.065 120.108 119.070 -0.045 0.000 2.572 67 H HA 0.808 5.366 4.556 0.003 0.000 0.359 67 H C -0.802 174.501 175.328 -0.041 0.000 1.134 67 H CA -0.734 55.290 56.048 -0.039 0.000 1.187 67 H CB 1.694 31.437 29.762 -0.031 0.000 1.597 67 H HN 0.384 nan 8.280 nan 0.000 0.524 68 L N 1.696 122.959 121.223 0.067 0.000 2.543 68 L HA 0.227 4.569 4.340 0.002 0.000 0.265 68 L C -0.599 176.288 176.870 0.027 0.000 0.945 68 L CA -0.477 54.380 54.840 0.029 0.000 0.869 68 L CB 1.399 43.457 42.059 -0.002 0.000 1.294 68 L HN 0.914 nan 8.230 nan 0.000 0.405 69 E N 3.205 123.419 120.200 0.024 0.000 2.328 69 E HA -0.270 4.081 4.350 0.002 0.000 0.233 69 E C 0.970 177.584 176.600 0.022 0.000 1.219 69 E CA 0.796 57.207 56.400 0.018 0.000 0.717 69 E CB -1.046 28.661 29.700 0.012 0.000 1.210 69 E HN 1.153 nan 8.360 nan 0.000 0.381 70 G N -0.521 108.301 108.800 0.036 0.000 2.189 70 G HA2 -0.385 3.576 3.960 0.002 0.000 0.267 70 G HA3 -0.385 3.576 3.960 0.002 0.000 0.267 70 G C 0.266 175.197 174.900 0.051 0.000 0.975 70 G CA 0.993 46.117 45.100 0.040 0.000 0.644 70 G HN 0.212 nan 8.290 nan 0.000 0.537 71 K N -0.077 120.347 120.400 0.041 0.000 2.098 71 K HA 0.741 5.063 4.320 0.002 0.000 0.258 71 K C 0.551 177.146 176.600 -0.008 0.000 0.973 71 K CA -0.656 55.640 56.287 0.015 0.000 0.898 71 K CB 0.932 33.428 32.500 -0.006 0.000 1.057 71 K HN 0.208 nan 8.250 nan 0.000 0.447 72 I N 4.244 124.779 120.570 -0.059 0.000 2.304 72 I HA 0.301 4.472 4.170 0.002 0.000 0.291 72 I C -0.338 175.661 176.117 -0.196 0.000 1.018 72 I CA -0.469 60.718 61.300 -0.188 0.000 1.260 72 I CB 0.668 38.573 38.000 -0.159 0.000 1.390 72 I HN 0.325 nan 8.210 nan 0.000 0.475 73 I N 7.312 127.737 120.570 -0.242 0.000 2.339 73 I HA 0.384 4.555 4.170 0.002 0.000 0.290 73 I C -0.098 175.888 176.117 -0.219 0.000 0.994 73 I CA -0.466 60.718 61.300 -0.193 0.000 1.191 73 I CB 1.909 39.830 38.000 -0.132 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.194 127.596 120.570 -0.280 0.000 2.440 74 I HA 0.470 4.642 4.170 0.002 0.000 0.294 74 I C -0.912 175.045 176.117 -0.267 0.000 0.995 74 I CA -0.420 60.691 61.300 -0.315 0.000 1.306 74 I CB 1.203 38.873 38.000 -0.550 0.000 1.407 74 I HN 0.247 nan 8.210 nan 0.000 0.501 75 V N 7.065 126.969 119.914 -0.016 0.000 2.638 75 V HA 0.711 4.832 4.120 0.002 0.000 0.306 75 V C -0.374 175.901 176.094 0.301 0.000 1.052 75 V CA -0.520 61.857 62.300 0.128 0.000 0.885 75 V CB 1.594 33.463 31.823 0.077 0.000 0.999 75 V HN 0.829 nan 8.190 nan 0.000 0.424 76 A N 4.473 127.548 122.820 0.425 0.000 2.355 76 A HA 0.942 5.263 4.320 0.002 0.000 0.317 76 A C -1.086 176.747 177.584 0.414 0.000 1.094 76 A CA -0.586 51.725 52.037 0.457 0.000 0.764 76 A CB 1.829 21.133 19.000 0.508 0.000 1.230 76 A HN 0.772 nan 8.150 nan 0.000 0.448 77 V N 2.892 123.004 119.914 0.330 0.000 2.531 77 V HA 0.289 4.411 4.120 0.002 0.000 0.301 77 V C 0.009 175.989 176.094 -0.189 0.000 1.034 77 V CA -0.619 61.736 62.300 0.091 0.000 0.865 77 V CB 1.575 33.400 31.823 0.004 0.000 0.995 77 V HN 0.972 nan 8.190 nan 0.000 0.424 78 H N 3.940 122.499 119.070 -0.851 0.000 3.015 78 H HA 0.178 4.735 4.556 0.003 0.000 0.268 78 H C 0.802 175.744 175.328 -0.643 0.000 1.113 78 H CA -0.055 55.143 56.048 -1.416 0.000 1.479 78 H CB 1.546 30.260 29.762 -1.746 0.000 1.493 78 H HN 0.553 nan 8.280 nan 0.000 0.486 79 V N 5.349 124.792 119.914 -0.784 0.000 2.332 79 V HA -0.323 3.799 4.120 0.002 0.000 0.248 79 V C 2.640 178.472 176.094 -0.436 0.000 1.055 79 V CA 2.074 64.099 62.300 -0.457 0.000 1.038 79 V CB -1.003 30.628 31.823 -0.321 0.000 0.651 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 A N 0.512 122.944 122.820 -0.646 0.000 1.930 80 A HA -0.168 4.153 4.320 0.002 0.000 0.217 80 A C 2.469 179.941 177.584 -0.188 0.000 1.175 80 A CA 2.296 54.117 52.037 -0.359 0.000 0.627 80 A CB -0.507 18.306 19.000 -0.313 0.000 0.815 80 A HN 0.693 nan 8.150 nan 0.000 0.443 81 S N -2.992 112.650 115.700 -0.096 0.000 2.483 81 S HA 0.403 4.874 4.470 0.002 0.000 0.221 81 S C 1.503 176.063 174.600 -0.068 0.000 1.030 81 S CA 1.167 59.355 58.200 -0.020 0.000 0.925 81 S CB 0.041 63.259 63.200 0.031 0.000 0.795 81 S HN 1.907 nan 8.310 nan 0.000 0.511 82 G N 0.857 109.594 108.800 -0.105 0.000 2.157 82 G HA2 -0.267 3.695 3.960 0.002 0.000 0.248 82 G HA3 -0.267 3.695 3.960 0.002 0.000 0.248 82 G C -0.117 174.728 174.900 -0.092 0.000 0.979 82 G CA 0.008 45.043 45.100 -0.109 0.000 0.650 82 G HN 0.615 nan 8.290 nan 0.000 0.529 83 F N 2.135 121.936 119.950 -0.247 0.000 2.538 83 F HA 0.550 5.077 4.527 0.000 0.000 0.371 83 F C 0.912 176.610 175.800 -0.170 0.000 1.087 83 F CA 0.008 57.851 58.000 -0.262 0.000 1.250 83 F CB 0.353 39.107 39.000 -0.409 0.000 1.110 83 F HN 0.382 nan 8.300 nan 0.000 0.570 84 I N 3.115 123.347 120.570 -0.564 0.000 2.646 84 I HA 0.587 4.759 4.170 0.002 0.000 0.299 84 I C -1.283 174.718 176.117 -0.195 0.000 1.036 84 I CA -0.738 60.437 61.300 -0.209 0.000 1.074 84 I CB 2.168 40.106 38.000 -0.103 0.000 1.258 84 I HN 0.414 nan 8.210 nan 0.000 0.430 85 E N 4.070 124.386 120.200 0.194 0.000 2.222 85 E HA 0.770 5.122 4.350 0.002 0.000 0.267 85 E C -1.200 175.625 176.600 0.375 0.000 0.884 85 E CA -0.963 55.626 56.400 0.316 0.000 0.764 85 E CB 2.423 32.397 29.700 0.456 0.000 1.169 85 E HN 0.896 nan 8.360 nan 0.000 0.413 86 A N 2.587 125.579 122.820 0.287 0.000 2.594 86 A HA 0.694 5.015 4.320 0.002 0.000 0.295 86 A C -1.132 176.496 177.584 0.073 0.000 1.071 86 A CA -0.588 51.533 52.037 0.140 0.000 0.685 86 A CB 2.223 21.258 19.000 0.059 0.000 1.285 86 A HN 0.601 nan 8.150 nan 0.000 0.405 87 E N 0.438 120.574 120.200 -0.107 0.000 2.380 87 E HA 0.490 4.841 4.350 0.002 0.000 0.281 87 E C -1.863 174.641 176.600 -0.160 0.000 0.999 87 E CA -0.595 55.747 56.400 -0.097 0.000 0.800 87 E CB 2.144 31.796 29.700 -0.081 0.000 1.228 87 E HN 0.518 nan 8.360 nan 0.000 0.436 88 V N 4.610 124.471 119.914 -0.089 0.000 2.461 88 V HA 0.338 4.459 4.120 0.002 0.000 0.275 88 V C 0.299 176.337 176.094 -0.092 0.000 1.047 88 V CA -0.200 62.045 62.300 -0.091 0.000 0.955 88 V CB 0.580 32.373 31.823 -0.049 0.000 0.988 88 V HN 0.449 nan 8.190 nan 0.000 0.471 89 I N 4.104 124.606 120.570 -0.113 0.000 2.493 89 I HA 0.548 4.719 4.170 0.002 0.000 0.298 89 I C -1.497 174.584 176.117 -0.061 0.000 0.998 89 I CA -2.292 58.955 61.300 -0.088 0.000 1.137 89 I CB 2.020 39.950 38.000 -0.116 0.000 1.310 89 I HN 0.338 nan 8.210 nan 0.000 0.445 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C -0.198 177.087 177.300 -0.026 0.000 1.153 90 P CA 1.618 64.703 63.100 -0.025 0.000 0.853 90 P CB 0.098 31.788 31.700 -0.017 0.000 0.788 91 Q N -0.929 118.851 119.800 -0.033 0.000 2.418 91 Q HA 0.251 4.593 4.340 0.002 0.000 0.282 91 Q C -0.693 175.275 176.000 -0.054 0.000 1.044 91 Q CA -0.696 55.088 55.803 -0.032 0.000 0.813 91 Q CB 1.346 30.070 28.738 -0.022 0.000 1.428 91 Q HN -0.048 nan 8.270 nan 0.000 0.402 92 E N 1.466 121.633 120.200 -0.054 0.000 2.705 92 E HA 0.075 4.427 4.350 0.002 0.000 0.272 92 E C -0.344 176.191 176.600 -0.108 0.000 1.528 92 E CA -0.054 56.290 56.400 -0.094 0.000 1.750 92 E CB -0.037 29.627 29.700 -0.061 0.000 1.439 92 E HN 0.584 nan 8.360 nan 0.000 0.449 93 S N -1.796 113.853 115.700 -0.084 0.000 2.652 93 S HA 0.348 4.819 4.470 0.002 0.000 0.270 93 S C 1.425 175.978 174.600 -0.078 0.000 1.243 93 S CA -0.438 57.720 58.200 -0.069 0.000 0.999 93 S CB 1.667 64.843 63.200 -0.040 0.000 0.973 93 S HN 0.212 nan 8.310 nan 0.000 0.544 94 G N 0.786 109.554 108.800 -0.054 0.000 2.440 94 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 94 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 94 G C 1.438 176.340 174.900 0.003 0.000 1.154 94 G CA 0.904 45.987 45.100 -0.028 0.000 0.767 94 G HN 0.839 nan 8.290 nan 0.000 0.552 95 R N -0.362 120.138 120.500 0.001 0.000 2.073 95 R HA -0.073 4.269 4.340 0.002 0.000 0.234 95 R C 2.632 178.948 176.300 0.027 0.000 1.134 95 R CA 1.495 57.604 56.100 0.015 0.000 0.952 95 R CB -0.249 30.054 30.300 0.005 0.000 0.850 95 R HN 0.221 nan 8.270 nan 0.000 0.433 96 Q N -0.122 119.684 119.800 0.011 0.000 2.124 96 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 96 Q C 2.059 178.100 176.000 0.070 0.000 0.977 96 Q CA 2.112 57.928 55.803 0.022 0.000 0.850 96 Q CB -0.352 28.375 28.738 -0.019 0.000 0.901 96 Q HN 0.427 nan 8.270 nan 0.000 0.429 97 T N 1.377 115.963 114.554 0.053 0.000 2.674 97 T HA -0.108 4.244 4.350 0.002 0.000 0.265 97 T C 1.909 176.733 174.700 0.206 0.000 1.039 97 T CA 1.572 63.758 62.100 0.142 0.000 1.150 97 T CB -0.364 68.538 68.868 0.056 0.000 0.864 97 T HN 0.421 nan 8.240 nan 0.000 0.427 98 A N 1.448 124.350 122.820 0.136 0.000 1.917 98 A HA -0.082 4.239 4.320 0.002 0.000 0.219 98 A C 2.226 179.873 177.584 0.106 0.000 1.182 98 A CA 1.319 53.429 52.037 0.120 0.000 0.633 98 A CB -0.894 18.157 19.000 0.086 0.000 0.819 98 A HN 0.325 nan 8.150 nan 0.000 0.448 99 L N -1.874 119.410 121.223 0.102 0.000 2.017 99 L HA -0.112 4.229 4.340 0.002 0.000 0.208 99 L C 2.279 179.236 176.870 0.145 0.000 1.073 99 L CA 1.779 56.675 54.840 0.094 0.000 0.745 99 L CB -1.382 40.726 42.059 0.082 0.000 0.894 99 L HN 0.509 nan 8.230 nan 0.000 0.432 100 F N -0.573 119.398 119.950 0.035 0.000 2.134 100 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 100 F C 2.412 178.237 175.800 0.042 0.000 1.097 100 F CA 1.299 59.327 58.000 0.046 0.000 1.264 100 F CB -0.395 38.645 39.000 0.067 0.000 1.001 100 F HN -0.009 nan 8.300 nan 0.000 0.479 101 L N -0.353 120.881 121.223 0.019 0.000 2.012 101 L HA -0.257 4.085 4.340 0.002 0.000 0.210 101 L C 2.465 179.268 176.870 -0.112 0.000 1.073 101 L CA 1.558 56.344 54.840 -0.090 0.000 0.748 101 L CB -0.594 41.494 42.059 0.047 0.000 0.891 101 L HN 0.240 nan 8.230 nan 0.000 0.431 102 L N -0.378 120.825 121.223 -0.034 0.000 2.079 102 L HA -0.287 4.055 4.340 0.002 0.000 0.210 102 L C 2.650 179.478 176.870 -0.070 0.000 1.081 102 L CA 1.465 56.290 54.840 -0.024 0.000 0.752 102 L CB -0.375 41.676 42.059 -0.012 0.000 0.896 102 L HN 0.277 nan 8.230 nan 0.000 0.433 103 K N -0.363 119.978 120.400 -0.099 0.000 2.002 103 K HA -0.227 4.095 4.320 0.002 0.000 0.209 103 K C 2.009 178.492 176.600 -0.196 0.000 1.048 103 K CA 1.227 57.442 56.287 -0.119 0.000 0.930 103 K CB -0.349 32.104 32.500 -0.078 0.000 0.714 103 K HN 0.035 nan 8.250 nan 0.000 0.438 104 L N 1.099 122.129 121.223 -0.323 0.000 2.013 104 L HA -0.225 4.117 4.340 0.002 0.000 0.212 104 L C 2.236 178.958 176.870 -0.246 0.000 1.073 104 L CA 2.004 56.644 54.840 -0.335 0.000 0.753 104 L CB -0.684 41.046 42.059 -0.548 0.000 0.890 104 L HN 0.208 nan 8.230 nan 0.000 0.432 105 A N -1.757 120.941 122.820 -0.202 0.000 2.121 105 A HA -0.131 4.191 4.320 0.002 0.000 0.218 105 A C 2.350 179.873 177.584 -0.102 0.000 1.154 105 A CA 1.367 53.327 52.037 -0.127 0.000 0.679 105 A CB -0.785 18.181 19.000 -0.056 0.000 0.795 105 A HN 0.596 nan 8.150 nan 0.000 0.458 106 S N -1.335 114.292 115.700 -0.121 0.000 2.561 106 S HA 0.064 4.536 4.470 0.002 0.000 0.225 106 S C 1.690 176.163 174.600 -0.212 0.000 0.977 106 S CA 0.731 58.862 58.200 -0.115 0.000 0.926 106 S CB -0.079 63.069 63.200 -0.086 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.262 119.029 120.500 -0.348 0.000 2.215 107 R HA 0.334 4.676 4.340 0.002 0.000 0.190 107 R C -0.473 175.421 176.300 -0.676 0.000 0.968 107 R CA 0.154 55.859 56.100 -0.657 0.000 1.122 107 R CB 0.325 29.968 30.300 -1.094 0.000 1.151 107 R HN 0.406 nan 8.270 nan 0.000 0.582 108 W N 1.741 122.955 121.300 -0.143 0.000 2.639 108 W HA 0.387 5.050 4.660 0.005 0.000 0.347 108 W C -2.184 174.280 176.519 -0.090 0.000 1.067 108 W CA -2.472 54.806 57.345 -0.111 0.000 1.218 108 W CB 0.666 30.044 29.460 -0.138 0.000 1.393 108 W HN -0.178 nan 8.180 nan 0.000 0.557 109 P HA 0.138 nan 4.420 nan 0.000 0.252 109 P C -0.246 177.178 177.300 0.206 0.000 1.727 109 P CA 0.268 63.464 63.100 0.161 0.000 1.134 109 P CB -0.102 31.686 31.700 0.147 0.000 1.876 110 I N 2.053 122.678 120.570 0.092 0.000 2.416 110 I HA 0.031 4.203 4.170 0.002 0.000 0.288 110 I C 1.175 177.349 176.117 0.095 0.000 1.051 110 I CA 0.479 61.823 61.300 0.072 0.000 1.375 110 I CB 1.167 39.075 38.000 -0.154 0.000 1.407 110 I HN 0.197 nan 8.210 nan 0.000 0.516 111 T N 3.892 118.548 114.554 0.168 0.000 3.038 111 T HA 0.020 4.371 4.350 0.002 0.000 0.244 111 T C -0.195 174.612 174.700 0.179 0.000 1.016 111 T CA 0.534 62.715 62.100 0.135 0.000 1.098 111 T CB 0.032 68.981 68.868 0.134 0.000 0.954 111 T HN 0.607 nan 8.240 nan 0.000 0.469 112 H N 0.325 119.452 119.070 0.096 0.000 2.877 112 H HA 0.618 5.176 4.556 0.003 0.000 0.347 112 H C -1.637 173.747 175.328 0.093 0.000 1.042 112 H CA -0.803 55.285 56.048 0.067 0.000 1.276 112 H CB 0.674 30.464 29.762 0.048 0.000 1.681 112 H HN 0.060 nan 8.280 nan 0.000 0.521 113 L N 5.161 126.129 121.223 -0.425 0.000 2.322 113 L HA 0.425 4.766 4.340 0.002 0.000 0.281 113 L C -1.096 175.420 176.870 -0.589 0.000 1.014 113 L CA -0.893 53.718 54.840 -0.380 0.000 0.815 113 L CB 1.024 42.966 42.059 -0.195 0.000 1.247 113 L HN 0.884 nan 8.230 nan 0.000 0.421 114 H N 2.576 121.334 119.070 -0.521 0.000 2.609 114 H HA 0.596 5.153 4.556 0.002 0.000 0.344 114 H C -0.826 174.296 175.328 -0.343 0.000 1.040 114 H CA -0.196 55.596 56.048 -0.426 0.000 1.216 114 H CB 1.588 31.194 29.762 -0.261 0.000 1.529 114 H HN 0.668 nan 8.280 nan 0.000 0.519 115 T N 1.271 115.298 114.554 -0.879 0.000 2.812 115 T HA 0.351 4.703 4.350 0.002 0.000 0.294 115 T C -0.329 174.133 174.700 -0.397 0.000 1.159 115 T CA -0.953 60.756 62.100 -0.651 0.000 1.008 115 T CB 1.424 69.764 68.868 -0.880 0.000 1.289 115 T HN 0.591 nan 8.240 nan 0.000 0.514 116 D N 0.321 120.645 120.400 -0.127 0.000 2.356 116 D HA 0.167 4.808 4.640 0.002 0.000 0.258 116 D C 0.294 176.751 176.300 0.261 0.000 1.279 116 D CA -0.543 53.512 54.000 0.093 0.000 1.016 116 D CB -0.098 40.787 40.800 0.142 0.000 1.107 116 D HN 0.572 nan 8.370 nan 0.000 0.544 117 N N -1.774 117.051 118.700 0.208 0.000 2.313 117 N HA 0.245 4.987 4.740 0.002 0.000 0.207 117 N C 0.320 175.913 175.510 0.140 0.000 1.141 117 N CA 0.004 53.140 53.050 0.143 0.000 0.830 117 N CB 0.504 39.015 38.487 0.041 0.000 1.008 117 N HN 0.557 nan 8.380 nan 0.000 0.481 118 G N 0.263 109.210 108.800 0.245 0.000 2.257 118 G HA2 0.098 4.059 3.960 0.002 0.000 0.235 118 G HA3 0.098 4.059 3.960 0.002 0.000 0.235 118 G C 1.207 176.138 174.900 0.051 0.000 1.225 118 G CA 0.160 45.343 45.100 0.139 0.000 0.878 118 G HN 0.283 nan 8.290 nan 0.000 0.505 119 A N 3.031 125.843 122.820 -0.015 0.000 1.927 119 A HA -0.244 4.077 4.320 0.002 0.000 0.220 119 A C 2.414 179.967 177.584 -0.051 0.000 1.185 119 A CA 2.176 54.194 52.037 -0.033 0.000 0.639 119 A CB -0.440 18.537 19.000 -0.038 0.000 0.820 119 A HN 0.872 nan 8.150 nan 0.000 0.451 120 N N -0.599 118.016 118.700 -0.142 0.000 2.120 120 N HA -0.164 4.578 4.740 0.002 0.000 0.188 120 N C 1.320 176.766 175.510 -0.107 0.000 1.024 120 N CA 1.847 54.774 53.050 -0.204 0.000 0.852 120 N CB -0.856 37.389 38.487 -0.404 0.000 1.003 120 N HN 0.412 nan 8.380 nan 0.000 0.424 121 F N 1.519 121.531 119.950 0.104 0.000 2.367 121 F HA 0.061 4.589 4.527 0.002 0.000 0.298 121 F C 2.243 178.194 175.800 0.250 0.000 1.094 121 F CA 1.279 59.390 58.000 0.184 0.000 1.409 121 F CB -0.919 38.213 39.000 0.220 0.000 1.064 121 F HN 0.215 nan 8.300 nan 0.000 0.528 122 T N -2.694 112.008 114.554 0.248 0.000 3.163 122 T HA 0.161 4.513 4.350 0.002 0.000 0.252 122 T C 0.790 175.516 174.700 0.042 0.000 1.056 122 T CA 0.084 62.202 62.100 0.030 0.000 0.947 122 T CB -0.875 67.849 68.868 -0.240 0.000 1.016 122 T HN 0.120 nan 8.240 nan 0.000 0.554 123 S N 0.517 116.266 115.700 0.082 0.000 2.596 123 S HA 0.198 4.669 4.470 0.002 0.000 0.260 123 S C 1.235 175.874 174.600 0.064 0.000 1.336 123 S CA -0.444 57.783 58.200 0.046 0.000 0.993 123 S CB 1.173 64.392 63.200 0.032 0.000 0.923 123 S HN 0.181 nan 8.310 nan 0.000 0.567 124 Q N 0.371 120.194 119.800 0.039 0.000 2.123 124 Q HA 0.012 4.353 4.340 0.002 0.000 0.199 124 Q C 2.072 178.106 176.000 0.056 0.000 0.966 124 Q CA 1.926 57.752 55.803 0.039 0.000 0.845 124 Q CB -0.352 28.394 28.738 0.013 0.000 0.907 124 Q HN 0.941 nan 8.270 nan 0.000 0.439 125 E N -1.240 118.992 120.200 0.053 0.000 2.107 125 E HA -0.117 4.235 4.350 0.002 0.000 0.191 125 E C 1.666 178.325 176.600 0.098 0.000 0.982 125 E CA 0.960 57.397 56.400 0.061 0.000 0.809 125 E CB 0.187 29.911 29.700 0.041 0.000 0.756 125 E HN 0.193 nan 8.360 nan 0.000 0.459 126 V N 1.438 121.423 119.914 0.118 0.000 2.358 126 V HA -0.233 3.889 4.120 0.002 0.000 0.246 126 V C 2.459 178.664 176.094 0.185 0.000 1.047 126 V CA 1.804 64.201 62.300 0.163 0.000 1.035 126 V CB -0.455 31.494 31.823 0.209 0.000 0.658 126 V HN 0.257 nan 8.190 nan 0.000 0.452 127 K N -0.779 119.729 120.400 0.179 0.000 2.103 127 K HA -0.214 4.107 4.320 0.002 0.000 0.207 127 K C 2.223 178.962 176.600 0.232 0.000 1.048 127 K CA 1.555 57.959 56.287 0.196 0.000 0.930 127 K CB -0.113 32.475 32.500 0.147 0.000 0.716 127 K HN 0.262 nan 8.250 nan 0.000 0.444 128 M N 0.343 120.066 119.600 0.205 0.000 2.099 128 M HA -0.130 4.351 4.480 0.002 0.000 0.262 128 M C 2.302 178.837 176.300 0.392 0.000 1.067 128 M CA 1.047 56.517 55.300 0.283 0.000 1.124 128 M CB -0.720 31.984 32.600 0.172 0.000 1.353 128 M HN -0.032 nan 8.290 nan 0.000 0.410 129 V N 0.700 120.771 119.914 0.261 0.000 2.287 129 V HA -0.289 3.833 4.120 0.002 0.000 0.248 129 V C 2.686 178.944 176.094 0.274 0.000 1.053 129 V CA 2.008 64.456 62.300 0.247 0.000 1.027 129 V CB -1.344 30.570 31.823 0.152 0.000 0.646 129 V HN 0.511 nan 8.190 nan 0.000 0.447 130 A N -0.977 121.985 122.820 0.237 0.000 1.908 130 A HA -0.309 4.012 4.320 0.002 0.000 0.218 130 A C 1.970 179.688 177.584 0.223 0.000 1.181 130 A CA 2.211 54.366 52.037 0.196 0.000 0.627 130 A CB -0.974 18.138 19.000 0.185 0.000 0.818 130 A HN 0.787 nan 8.150 nan 0.000 0.445 131 W N -1.031 120.348 121.300 0.133 0.000 2.381 131 W HA -0.146 4.516 4.660 0.002 0.000 0.301 131 W C 1.999 178.599 176.519 0.135 0.000 1.205 131 W CA 1.664 59.080 57.345 0.119 0.000 1.285 131 W CB -0.527 29.004 29.460 0.119 0.000 1.133 131 W HN 0.464 nan 8.180 nan 0.000 0.521 132 W N 0.854 122.085 121.300 -0.116 0.000 2.381 132 W HA -0.152 4.509 4.660 0.002 0.000 0.301 132 W C 2.099 178.408 176.519 -0.349 0.000 1.205 132 W CA 2.241 59.329 57.345 -0.428 0.000 1.285 132 W CB -0.470 28.964 29.460 -0.044 0.000 1.133 132 W HN -0.208 nan 8.180 nan 0.000 0.521 133 I N 0.496 121.044 120.570 -0.036 0.000 2.353 133 I HA 0.046 4.217 4.170 0.002 0.000 0.248 133 I C 1.602 177.560 176.117 -0.265 0.000 1.119 133 I CA 1.950 63.143 61.300 -0.177 0.000 1.417 133 I CB -1.670 36.356 38.000 0.042 0.000 1.078 133 I HN 0.259 nan 8.210 nan 0.000 0.421 134 G N 2.284 110.962 108.800 -0.203 0.000 2.683 134 G HA2 -0.184 3.777 3.960 0.002 0.000 0.234 134 G HA3 -0.184 3.777 3.960 0.002 0.000 0.234 134 G C -0.294 174.573 174.900 -0.054 0.000 1.135 134 G CA -0.435 44.562 45.100 -0.171 0.000 0.975 134 G HN 0.269 nan 8.290 nan 0.000 0.511 135 I N 0.199 120.774 120.570 0.008 0.000 2.433 135 I HA 0.417 4.589 4.170 0.002 0.000 0.292 135 I C 0.467 176.635 176.117 0.084 0.000 1.001 135 I CA -0.849 60.479 61.300 0.047 0.000 1.119 135 I CB 1.929 39.952 38.000 0.038 0.000 1.289 135 I HN 0.240 nan 8.210 nan 0.000 0.438 136 E N 6.082 126.351 120.200 0.115 0.000 2.283 136 E HA 0.264 4.616 4.350 0.002 0.000 0.278 136 E C -1.048 175.639 176.600 0.145 0.000 1.027 136 E CA -0.454 56.036 56.400 0.149 0.000 0.843 136 E CB 1.019 30.816 29.700 0.162 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.545 121.390 119.800 0.074 0.000 2.306 137 Q HA 0.413 4.754 4.340 0.002 0.000 0.265 137 Q C -0.922 174.967 176.000 -0.185 0.000 1.022 137 Q CA -0.837 54.877 55.803 -0.148 0.000 0.853 137 Q CB 2.091 30.727 28.738 -0.169 0.000 1.327 137 Q HN 0.550 nan 8.270 nan 0.000 0.449 138 S N 0.769 116.209 115.700 -0.434 0.000 2.569 138 S HA 0.816 5.288 4.470 0.002 0.000 0.280 138 S C -1.149 173.017 174.600 -0.722 0.000 1.111 138 S CA -0.721 57.347 58.200 -0.219 0.000 0.887 138 S CB 1.043 64.444 63.200 0.336 0.000 1.095 138 S HN 0.425 nan 8.310 nan 0.000 0.476 139 F N 0.290 120.253 119.950 0.022 0.000 2.576 139 F HA 0.811 5.340 4.527 0.002 0.000 0.313 139 F C 1.156 176.953 175.800 -0.005 0.000 1.078 139 F CA 0.312 58.230 58.000 -0.136 0.000 0.921 139 F CB 1.895 40.874 39.000 -0.035 0.000 1.232 139 F HN 1.183 nan 8.300 nan 0.000 0.459 140 G N 0.604 109.471 108.800 0.111 0.000 2.650 140 G HA2 -0.198 3.763 3.960 0.002 0.000 0.264 140 G HA3 -0.198 3.763 3.960 0.002 0.000 0.264 140 G C -0.996 174.082 174.900 0.296 0.000 1.263 140 G CA -0.366 44.845 45.100 0.185 0.000 0.960 140 G HN 0.765 nan 8.290 nan 0.000 0.548 141 V N 3.732 123.803 119.914 0.262 0.000 2.432 141 V HA 0.519 4.641 4.120 0.002 0.000 0.275 141 V C -1.589 174.611 176.094 0.177 0.000 1.043 141 V CA -0.874 61.545 62.300 0.199 0.000 0.925 141 V CB 1.176 33.066 31.823 0.112 0.000 0.985 141 V HN 0.582 nan 8.190 nan 0.000 0.466 142 P HA 0.080 nan 4.420 nan 0.000 0.272 142 P C 0.270 177.556 177.300 -0.024 0.000 1.223 142 P CA -0.174 62.773 63.100 -0.255 0.000 0.784 142 P CB 0.494 31.943 31.700 -0.418 0.000 0.923 143 Y N 1.693 121.938 120.300 -0.092 0.000 2.274 143 Y HA -0.153 4.399 4.550 0.002 0.000 0.290 143 Y C 0.804 176.667 175.900 -0.062 0.000 1.145 143 Y CA 1.278 59.347 58.100 -0.052 0.000 1.203 143 Y CB -0.222 38.207 38.460 -0.051 0.000 0.984 143 Y HN 0.280 nan 8.280 nan 0.000 0.533 144 N N 0.888 119.541 118.700 -0.079 0.000 2.420 144 N HA 0.143 4.884 4.740 0.002 0.000 0.249 144 N C -2.168 173.264 175.510 -0.130 0.000 1.033 144 N CA -2.362 50.606 53.050 -0.135 0.000 0.944 144 N CB 1.351 39.795 38.487 -0.071 0.000 1.113 144 N HN -0.029 nan 8.380 nan 0.000 0.502 145 P HA -0.171 nan 4.420 nan 0.000 0.213 145 P C -0.235 177.020 177.300 -0.074 0.000 1.170 145 P CA 1.397 64.437 63.100 -0.101 0.000 0.898 145 P CB -0.035 31.603 31.700 -0.103 0.000 0.787 146 Q N -0.503 119.254 119.800 -0.072 0.000 2.474 146 Q HA 0.155 4.496 4.340 0.002 0.000 0.256 146 Q C 0.778 176.736 176.000 -0.070 0.000 1.048 146 Q CA 0.696 56.463 55.803 -0.060 0.000 0.922 146 Q CB 0.061 28.764 28.738 -0.058 0.000 1.288 146 Q HN 0.162 nan 8.270 nan 0.000 0.484 147 S N -0.448 115.214 115.700 -0.063 0.000 2.765 147 S HA -0.242 4.229 4.470 0.002 0.000 0.266 147 S C -0.153 174.405 174.600 -0.069 0.000 1.302 147 S CA 1.267 59.422 58.200 -0.075 0.000 1.274 147 S CB -1.342 61.800 63.200 -0.097 0.000 1.559 147 S HN 0.976 nan 8.310 nan 0.000 0.658 148 Q N 1.455 121.226 119.800 -0.049 0.000 2.296 148 Q HA 0.560 4.902 4.340 0.002 0.000 0.257 148 Q C 1.060 177.065 176.000 0.010 0.000 0.942 148 Q CA 1.058 56.850 55.803 -0.017 0.000 0.939 148 Q CB 0.619 29.349 28.738 -0.014 0.000 1.198 148 Q HN 1.601 nan 8.270 nan 0.000 0.429 149 G N 2.439 111.262 108.800 0.037 0.000 2.132 149 G HA2 -0.232 3.730 3.960 0.002 0.000 0.234 149 G HA3 -0.232 3.730 3.960 0.002 0.000 0.234 149 G C 0.423 175.350 174.900 0.044 0.000 0.989 149 G CA 0.115 45.243 45.100 0.047 0.000 0.676 149 G HN 0.578 nan 8.290 nan 0.000 0.522 150 V N 0.427 120.360 119.914 0.032 0.000 2.270 150 V HA -0.204 3.918 4.120 0.002 0.000 0.245 150 V C 2.961 179.086 176.094 0.052 0.000 1.043 150 V CA 2.395 64.712 62.300 0.027 0.000 1.014 150 V CB -0.629 31.185 31.823 -0.014 0.000 0.645 150 V HN 0.494 nan 8.190 nan 0.000 0.447 151 V N -0.040 119.906 119.914 0.053 0.000 2.332 151 V HA -0.289 3.832 4.120 0.002 0.000 0.248 151 V C 2.376 178.517 176.094 0.079 0.000 1.055 151 V CA 2.170 64.509 62.300 0.065 0.000 1.038 151 V CB -1.069 30.790 31.823 0.060 0.000 0.651 151 V HN 0.509 nan 8.190 nan 0.000 0.450 152 E N 1.138 121.390 120.200 0.086 0.000 2.058 152 E HA -0.131 4.220 4.350 0.002 0.000 0.194 152 E C 2.325 179.024 176.600 0.165 0.000 0.997 152 E CA 1.641 58.108 56.400 0.111 0.000 0.801 152 E CB -0.741 29.026 29.700 0.111 0.000 0.746 152 E HN 0.602 nan 8.360 nan 0.000 0.450 153 A N 0.833 123.726 122.820 0.122 0.000 1.883 153 A HA -0.226 4.095 4.320 0.002 0.000 0.217 153 A C 2.112 179.769 177.584 0.122 0.000 1.186 153 A CA 1.719 53.812 52.037 0.094 0.000 0.624 153 A CB -0.450 18.612 19.000 0.103 0.000 0.822 153 A HN 0.132 nan 8.150 nan 0.000 0.444 154 M N 0.215 119.924 119.600 0.182 0.000 2.106 154 M HA -0.173 4.309 4.480 0.002 0.000 0.259 154 M C 1.744 178.111 176.300 0.111 0.000 1.068 154 M CA 1.415 56.833 55.300 0.195 0.000 1.100 154 M CB -1.778 30.888 32.600 0.110 0.000 1.351 154 M HN 0.433 nan 8.290 nan 0.000 0.404 155 N N -0.037 118.695 118.700 0.053 0.000 2.091 155 N HA -0.196 4.546 4.740 0.002 0.000 0.193 155 N C 1.631 177.069 175.510 -0.120 0.000 1.021 155 N CA 1.311 54.334 53.050 -0.044 0.000 0.862 155 N CB -0.636 37.794 38.487 -0.094 0.000 1.018 155 N HN 0.539 nan 8.380 nan 0.000 0.429 156 H N -0.245 118.773 119.070 -0.087 0.000 2.333 156 H HA -0.015 4.543 4.556 0.003 0.000 0.302 156 H C 1.793 177.040 175.328 -0.134 0.000 1.075 156 H CA 1.085 57.047 56.048 -0.145 0.000 1.348 156 H CB -0.242 29.376 29.762 -0.240 0.000 1.393 156 H HN 0.417 nan 8.280 nan 0.000 0.509 157 H N 0.452 119.593 119.070 0.119 0.000 2.352 157 H HA -0.126 4.431 4.556 0.002 0.000 0.299 157 H C 2.515 177.857 175.328 0.024 0.000 1.097 157 H CA 1.004 57.084 56.048 0.053 0.000 1.311 157 H CB -0.513 29.265 29.762 0.028 0.000 1.377 157 H HN 0.193 nan 8.280 nan 0.000 0.504 158 L N 1.516 122.813 121.223 0.123 0.000 2.012 158 L HA -0.171 4.170 4.340 0.002 0.000 0.210 158 L C 2.182 179.071 176.870 0.032 0.000 1.073 158 L CA 1.796 56.671 54.840 0.057 0.000 0.748 158 L CB -0.415 41.662 42.059 0.029 0.000 0.891 158 L HN 0.004 nan 8.230 nan 0.000 0.431 159 K N -0.702 119.702 120.400 0.007 0.000 2.057 159 K HA -0.131 4.190 4.320 0.002 0.000 0.207 159 K C 1.873 178.481 176.600 0.015 0.000 1.049 159 K CA 1.399 57.682 56.287 -0.006 0.000 0.931 159 K CB -0.247 32.226 32.500 -0.045 0.000 0.714 159 K HN 0.368 nan 8.250 nan 0.000 0.440 160 N N 1.002 119.723 118.700 0.035 0.000 2.104 160 N HA -0.203 4.539 4.740 0.002 0.000 0.190 160 N C 1.813 177.333 175.510 0.017 0.000 1.024 160 N CA 1.212 54.283 53.050 0.035 0.000 0.853 160 N CB -0.257 38.270 38.487 0.066 0.000 1.008 160 N HN 0.157 nan 8.380 nan 0.000 0.424 161 Q N 0.813 120.633 119.800 0.034 0.000 2.079 161 Q HA 0.063 4.404 4.340 0.002 0.000 0.200 161 Q C 1.909 177.920 176.000 0.018 0.000 0.974 161 Q CA 0.915 56.732 55.803 0.024 0.000 0.840 161 Q CB -0.262 28.504 28.738 0.048 0.000 0.898 161 Q HN 0.291 nan 8.270 nan 0.000 0.430 162 I N 0.226 120.810 120.570 0.024 0.000 2.194 162 I HA -0.288 3.884 4.170 0.002 0.000 0.246 162 I C 2.309 178.432 176.117 0.010 0.000 1.093 162 I CA 1.701 63.015 61.300 0.023 0.000 1.355 162 I CB -1.463 36.546 38.000 0.016 0.000 1.046 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 S N 1.164 116.862 115.700 -0.003 0.000 2.356 163 S HA -0.188 4.283 4.470 0.002 0.000 0.223 163 S C 2.150 176.726 174.600 -0.039 0.000 1.032 163 S CA 1.244 59.436 58.200 -0.013 0.000 1.005 163 S CB -0.160 63.033 63.200 -0.012 0.000 0.867 163 S HN 0.413 nan 8.310 nan 0.000 0.449 164 R N 0.791 121.235 120.500 -0.093 0.000 2.193 164 R HA 0.076 4.417 4.340 0.002 0.000 0.229 164 R C 2.008 178.248 176.300 -0.100 0.000 1.110 164 R CA 1.526 57.487 56.100 -0.232 0.000 0.988 164 R CB -0.445 29.543 30.300 -0.520 0.000 0.871 164 R HN 0.733 nan 8.270 nan 0.000 0.458 165 I N -2.952 117.622 120.570 0.007 0.000 4.050 165 I HA 0.260 4.431 4.170 0.002 0.000 0.327 165 I C 1.559 177.710 176.117 0.058 0.000 1.473 165 I CA -0.320 61.032 61.300 0.085 0.000 1.124 165 I CB 0.391 38.466 38.000 0.125 0.000 1.129 165 I HN -0.216 nan 8.210 nan 0.000 0.428 166 R N 2.863 123.384 120.500 0.035 0.000 2.119 166 R HA -0.205 4.136 4.340 0.002 0.000 0.246 166 R C 1.469 177.787 176.300 0.030 0.000 1.146 166 R CA 2.512 58.629 56.100 0.028 0.000 0.962 166 R CB -0.484 29.827 30.300 0.018 0.000 0.863 166 R HN 0.575 nan 8.270 nan 0.000 0.442 167 E N -0.043 120.177 120.200 0.034 0.000 2.511 167 E HA -0.064 4.287 4.350 0.002 0.000 0.196 167 E C 1.222 177.838 176.600 0.027 0.000 1.066 167 E CA 0.522 56.940 56.400 0.029 0.000 0.871 167 E CB -0.066 29.652 29.700 0.030 0.000 0.863 167 E HN 0.505 nan 8.360 nan 0.000 0.520 168 Q N 0.018 119.838 119.800 0.032 0.000 2.425 168 Q HA 0.341 4.683 4.340 0.002 0.000 0.204 168 Q C 0.037 176.051 176.000 0.023 0.000 0.933 168 Q CA 0.475 56.294 55.803 0.026 0.000 0.939 168 Q CB 0.617 29.374 28.738 0.032 0.000 1.044 168 Q HN 0.240 nan 8.270 nan 0.000 0.513 169 A N -0.169 122.666 122.820 0.025 0.000 2.604 169 A HA 0.391 4.712 4.320 0.002 0.000 0.295 169 A C -0.540 177.056 177.584 0.019 0.000 1.067 169 A CA -0.790 51.260 52.037 0.022 0.000 0.683 169 A CB 0.982 19.998 19.000 0.027 0.000 1.281 169 A HN -0.071 nan 8.150 nan 0.000 0.407 170 N N 0.495 119.205 118.700 0.016 0.000 2.124 170 N HA -0.002 4.739 4.740 0.002 0.000 0.189 170 N C 1.041 176.559 175.510 0.013 0.000 1.050 170 N CA 1.984 55.042 53.050 0.013 0.000 0.848 170 N CB -0.791 37.703 38.487 0.011 0.000 1.027 170 N HN 0.919 nan 8.380 nan 0.000 0.435 171 T N 0.019 114.581 114.554 0.013 0.000 2.903 171 T HA 0.173 4.525 4.350 0.002 0.000 0.314 171 T C 1.721 176.429 174.700 0.013 0.000 1.078 171 T CA -0.283 61.824 62.100 0.012 0.000 1.114 171 T CB 0.842 69.717 68.868 0.011 0.000 0.987 171 T HN 0.032 nan 8.240 nan 0.000 0.548 172 I N 0.812 121.388 120.570 0.010 0.000 2.500 172 I HA -0.094 4.077 4.170 0.002 0.000 0.252 172 I C 2.458 178.580 176.117 0.008 0.000 1.142 172 I CA 0.998 62.303 61.300 0.008 0.000 1.451 172 I CB -0.386 37.615 38.000 0.002 0.000 1.093 172 I HN 0.730 nan 8.210 nan 0.000 0.430 173 E N 0.622 120.826 120.200 0.006 0.000 2.086 173 E HA -0.228 4.124 4.350 0.002 0.000 0.200 173 E C 2.058 178.671 176.600 0.021 0.000 1.012 173 E CA 2.221 58.626 56.400 0.008 0.000 0.812 173 E CB -0.435 29.270 29.700 0.008 0.000 0.743 173 E HN 0.364 nan 8.360 nan 0.000 0.453 174 T N 0.281 114.849 114.554 0.023 0.000 2.732 174 T HA -0.078 4.273 4.350 0.002 0.000 0.261 174 T C 1.860 176.584 174.700 0.041 0.000 1.040 174 T CA 0.838 62.957 62.100 0.032 0.000 1.145 174 T CB -0.279 68.605 68.868 0.027 0.000 0.866 174 T HN 0.019 nan 8.240 nan 0.000 0.427 175 I N 1.189 121.781 120.570 0.036 0.000 2.361 175 I HA -0.118 4.053 4.170 0.002 0.000 0.251 175 I C 2.242 178.389 176.117 0.051 0.000 1.133 175 I CA 0.809 62.135 61.300 0.044 0.000 1.413 175 I CB -0.321 37.700 38.000 0.035 0.000 1.073 175 I HN 0.031 nan 8.210 nan 0.000 0.424 176 V N 0.355 120.293 119.914 0.039 0.000 2.261 176 V HA -0.309 3.812 4.120 0.002 0.000 0.246 176 V C 2.439 178.571 176.094 0.063 0.000 1.047 176 V CA 2.133 64.455 62.300 0.038 0.000 1.015 176 V CB -0.621 31.212 31.823 0.016 0.000 0.642 176 V HN 0.367 nan 8.190 nan 0.000 0.446 177 L N -1.184 120.081 121.223 0.070 0.000 2.079 177 L HA -0.259 4.082 4.340 0.002 0.000 0.210 177 L C 2.521 179.468 176.870 0.127 0.000 1.081 177 L CA 1.782 56.680 54.840 0.097 0.000 0.752 177 L CB -0.529 41.583 42.059 0.088 0.000 0.896 177 L HN 0.336 nan 8.230 nan 0.000 0.433 178 M N -0.677 118.993 119.600 0.116 0.000 2.132 178 M HA -0.159 4.323 4.480 0.002 0.000 0.263 178 M C 2.548 178.965 176.300 0.194 0.000 1.065 178 M CA 1.811 57.205 55.300 0.156 0.000 1.122 178 M CB -0.483 32.193 32.600 0.127 0.000 1.365 178 M HN 0.304 nan 8.290 nan 0.000 0.411 179 A N -0.081 122.820 122.820 0.135 0.000 1.902 179 A HA -0.102 4.220 4.320 0.002 0.000 0.217 179 A C 2.250 179.892 177.584 0.097 0.000 1.181 179 A CA 1.596 53.701 52.037 0.113 0.000 0.623 179 A CB -1.017 18.026 19.000 0.072 0.000 0.818 179 A HN 0.290 nan 8.150 nan 0.000 0.443 180 V N -0.339 119.628 119.914 0.090 0.000 2.287 180 V HA -0.319 3.802 4.120 0.002 0.000 0.248 180 V C 2.473 178.602 176.094 0.058 0.000 1.053 180 V CA 2.590 64.914 62.300 0.041 0.000 1.027 180 V CB -1.077 30.778 31.823 0.054 0.000 0.646 180 V HN 0.867 nan 8.190 nan 0.000 0.447 181 H N -0.401 118.722 119.070 0.089 0.000 2.319 181 H HA -0.233 4.326 4.556 0.006 0.000 0.297 181 H C 2.265 177.679 175.328 0.144 0.000 1.097 181 H CA 2.582 58.736 56.048 0.176 0.000 1.285 181 H CB -0.541 29.316 29.762 0.157 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.252 119.610 119.300 0.097 0.000 2.413 182 C HA -0.159 4.302 4.460 0.002 0.000 0.276 182 C C 2.901 177.863 174.990 -0.048 0.000 1.236 182 C CA 1.331 60.370 59.018 0.034 0.000 1.735 182 C CB -1.000 26.834 27.740 0.157 0.000 2.031 182 C HN 0.649 nan 8.230 nan 0.000 0.474 183 M N 0.745 120.309 119.600 -0.058 0.000 2.229 183 M HA -0.090 4.391 4.480 0.002 0.000 0.264 183 M C 1.696 177.870 176.300 -0.210 0.000 1.063 183 M CA 1.389 56.623 55.300 -0.110 0.000 1.114 183 M CB -0.540 32.000 32.600 -0.101 0.000 1.387 183 M HN 0.435 nan 8.290 nan 0.000 0.420 184 N N -0.421 118.089 118.700 -0.316 0.000 2.376 184 N HA 0.019 4.760 4.740 0.002 0.000 0.177 184 N C 1.045 176.197 175.510 -0.598 0.000 1.024 184 N CA 1.161 53.891 53.050 -0.533 0.000 0.893 184 N CB 0.139 38.152 38.487 -0.790 0.000 0.980 184 N HN 0.261 nan 8.380 nan 0.000 0.439 185 F N 0.165 119.968 119.950 -0.246 0.000 2.752 185 F HA 0.306 4.835 4.527 0.003 0.000 0.310 185 F C 1.453 177.119 175.800 -0.223 0.000 1.097 185 F CA 0.162 58.005 58.000 -0.263 0.000 1.238 185 F CB 0.649 39.369 39.000 -0.467 0.000 1.061 185 F HN -0.193 nan 8.300 nan 0.000 0.591 186 K N 0.248 120.618 120.400 -0.049 0.000 2.402 186 K HA 0.280 4.602 4.320 0.002 0.000 0.203 186 K C 0.223 176.829 176.600 0.011 0.000 1.077 186 K CA 0.056 56.334 56.287 -0.015 0.000 1.051 186 K CB 0.674 33.169 32.500 -0.009 0.000 0.907 186 K HN 0.126 nan 8.250 nan 0.000 0.554 187 R N 1.618 122.102 120.500 -0.026 0.000 2.254 187 R HA 0.297 4.639 4.340 0.002 0.000 0.318 187 R C -0.091 176.184 176.300 -0.042 0.000 1.031 187 R CA -0.231 55.852 56.100 -0.027 0.000 0.905 187 R CB 1.296 31.559 30.300 -0.062 0.000 1.050 187 R HN -0.053 nan 8.270 nan 0.000 0.456 188 R N 1.450 121.935 120.500 -0.025 0.000 2.621 188 R HA 0.602 4.943 4.340 0.002 0.000 0.292 188 R C -0.663 175.612 176.300 -0.040 0.000 0.969 188 R CA -0.297 55.774 56.100 -0.049 0.000 0.887 188 R CB 1.876 32.143 30.300 -0.055 0.000 1.180 188 R HN 0.842 nan 8.270 nan 0.000 0.450 189 G N 1.081 109.848 108.800 -0.056 0.000 2.452 189 G HA2 0.401 4.362 3.960 0.002 0.000 0.224 189 G HA3 0.401 4.362 3.960 0.002 0.000 0.224 189 G C -0.147 174.721 174.900 -0.053 0.000 1.208 189 G CA 0.047 45.120 45.100 -0.045 0.000 0.946 189 G HN 1.130 nan 8.290 nan 0.000 0.481 190 G N -0.969 107.802 108.800 -0.048 0.000 2.645 190 G HA2 0.114 4.075 3.960 0.002 0.000 0.239 190 G HA3 0.114 4.075 3.960 0.002 0.000 0.239 190 G C 1.056 175.931 174.900 -0.042 0.000 1.331 190 G CA 0.649 45.719 45.100 -0.050 0.000 0.890 190 G HN 1.888 nan 8.290 nan 0.000 0.572 191 I N 1.144 121.689 120.570 -0.042 0.000 2.142 191 I HA 0.142 4.313 4.170 0.002 0.000 0.240 191 I C 2.575 178.673 176.117 -0.032 0.000 1.078 191 I CA 3.098 64.377 61.300 -0.034 0.000 1.343 191 I CB -0.696 37.283 38.000 -0.034 0.000 1.046 191 I HN 1.116 nan 8.210 nan 0.000 0.405 192 G N -0.497 108.280 108.800 -0.039 0.000 3.609 192 G HA2 0.058 4.019 3.960 0.002 0.000 0.280 192 G HA3 0.058 4.019 3.960 0.002 0.000 0.280 192 G C -0.033 174.838 174.900 -0.048 0.000 1.155 192 G CA 0.064 45.142 45.100 -0.037 0.000 0.876 192 G HN 0.407 nan 8.290 nan 0.000 0.535 193 D N 0.668 121.039 120.400 -0.049 0.000 2.740 193 D HA -0.167 4.475 4.640 0.002 0.000 0.231 193 D C 0.804 177.037 176.300 -0.111 0.000 1.194 193 D CA 1.179 55.141 54.000 -0.064 0.000 0.673 193 D CB -1.001 39.773 40.800 -0.043 0.000 0.995 193 D HN 0.633 nan 8.370 nan 0.000 0.411 194 M N -2.429 117.109 119.600 -0.104 0.000 2.690 194 M HA 0.511 4.993 4.480 0.002 0.000 0.302 194 M C 0.530 176.764 176.300 -0.109 0.000 1.234 194 M CA -0.998 54.226 55.300 -0.126 0.000 0.853 194 M CB 1.968 34.509 32.600 -0.099 0.000 1.748 194 M HN -0.064 nan 8.290 nan 0.000 0.469 195 T N -2.367 112.122 114.554 -0.108 0.000 2.882 195 T HA 0.382 4.733 4.350 0.002 0.000 0.287 195 T C -2.217 172.421 174.700 -0.102 0.000 1.014 195 T CA -1.342 60.698 62.100 -0.100 0.000 1.049 195 T CB 0.661 69.479 68.868 -0.083 0.000 1.001 195 T HN 0.484 nan 8.240 nan 0.000 0.525 196 P HA -0.151 nan 4.420 nan 0.000 0.216 196 P C 1.955 179.249 177.300 -0.011 0.000 1.153 196 P CA 1.279 64.337 63.100 -0.071 0.000 0.858 196 P CB -0.143 31.494 31.700 -0.105 0.000 0.789 197 S N -0.581 115.083 115.700 -0.060 0.000 2.353 197 S HA -0.252 4.219 4.470 0.002 0.000 0.222 197 S C 1.861 176.402 174.600 -0.098 0.000 1.035 197 S CA 1.701 59.850 58.200 -0.085 0.000 1.025 197 S CB -0.847 62.113 63.200 -0.400 0.000 0.902 197 S HN 0.178 nan 8.310 nan 0.000 0.440 198 E N 0.390 120.553 120.200 -0.062 0.000 2.058 198 E HA -0.185 4.167 4.350 0.002 0.000 0.194 198 E C 2.492 179.048 176.600 -0.074 0.000 0.997 198 E CA 1.106 57.481 56.400 -0.043 0.000 0.801 198 E CB -0.228 29.449 29.700 -0.039 0.000 0.746 198 E HN 0.433 nan 8.360 nan 0.000 0.450 199 R N 0.548 120.995 120.500 -0.088 0.000 2.083 199 R HA -0.175 4.166 4.340 0.002 0.000 0.237 199 R C 2.480 178.700 176.300 -0.132 0.000 1.137 199 R CA 1.098 57.144 56.100 -0.091 0.000 0.951 199 R CB -0.256 29.995 30.300 -0.081 0.000 0.851 199 R HN 0.133 nan 8.270 nan 0.000 0.434 200 L N 0.805 121.897 121.223 -0.218 0.000 1.994 200 L HA -0.135 4.207 4.340 0.002 0.000 0.208 200 L C 1.970 178.656 176.870 -0.306 0.000 1.071 200 L CA 1.655 56.252 54.840 -0.405 0.000 0.745 200 L CB -0.529 41.058 42.059 -0.787 0.000 0.892 200 L HN 0.119 nan 8.230 nan 0.000 0.431 201 I N 0.346 120.788 120.570 -0.213 0.000 2.208 201 I HA -0.316 3.856 4.170 0.002 0.000 0.245 201 I C 2.337 178.419 176.117 -0.058 0.000 1.097 201 I CA 1.679 62.930 61.300 -0.082 0.000 1.363 201 I CB -0.725 37.266 38.000 -0.014 0.000 1.051 201 I HN 0.456 nan 8.210 nan 0.000 0.413 202 N N -0.248 118.413 118.700 -0.065 0.000 2.188 202 N HA -0.141 4.601 4.740 0.002 0.000 0.184 202 N C 1.878 177.362 175.510 -0.043 0.000 1.018 202 N CA 1.292 54.316 53.050 -0.043 0.000 0.858 202 N CB -0.047 38.416 38.487 -0.041 0.000 0.989 202 N HN 0.240 nan 8.380 nan 0.000 0.426 203 M N -0.384 119.178 119.600 -0.064 0.000 2.132 203 M HA -0.078 4.404 4.480 0.002 0.000 0.263 203 M C 1.809 178.089 176.300 -0.033 0.000 1.065 203 M CA 1.096 56.369 55.300 -0.046 0.000 1.122 203 M CB -0.256 32.317 32.600 -0.044 0.000 1.365 203 M HN 0.209 nan 8.290 nan 0.000 0.411 204 I N -0.143 120.397 120.570 -0.050 0.000 2.226 204 I HA -0.265 3.906 4.170 0.002 0.000 0.245 204 I C 2.204 178.321 176.117 -0.000 0.000 1.100 204 I CA 1.389 62.680 61.300 -0.014 0.000 1.374 204 I CB -0.636 37.367 38.000 0.005 0.000 1.057 204 I HN 0.332 nan 8.210 nan 0.000 0.413 205 T N -0.415 114.135 114.554 -0.006 0.000 2.821 205 T HA -0.093 4.259 4.350 0.002 0.000 0.267 205 T C 1.125 175.823 174.700 -0.004 0.000 1.046 205 T CA 1.461 63.560 62.100 -0.002 0.000 1.139 205 T CB -0.484 68.382 68.868 -0.003 0.000 0.871 205 T HN 0.546 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.550 114.554 -0.007 0.000 3.816 206 T HA 0.000 4.351 4.350 0.002 0.000 0.228 206 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658