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_A DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.560 176.600 -0.066 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.533 32.500 0.055 0.000 1.064 5 I N -1.067 119.459 120.570 -0.074 0.000 2.617 5 I HA -0.007 -0.143 4.170 -7.178 0.000 0.256 5 I C 1.349 177.372 176.117 -0.156 0.000 1.167 5 I CA 1.125 62.356 61.300 -0.114 0.000 1.469 5 I CB -0.435 37.522 38.000 -0.072 0.000 1.098 5 I HN 0.131 nan 8.210 nan 0.000 0.436 6 E N 2.067 122.197 120.200 -0.117 0.000 2.017 6 E HA -0.114 -0.071 4.350 -7.178 0.000 0.193 6 E C 0.032 176.537 176.600 -0.158 0.000 0.997 6 E CA 1.653 57.989 56.400 -0.107 0.000 0.804 6 E CB -1.763 27.900 29.700 -0.060 0.000 0.757 6 E HN 0.408 nan 8.360 nan 0.000 0.448 7 P HA -0.130 nan 4.420 nan 0.000 0.217 7 P C 1.115 178.039 177.300 -0.627 0.000 1.148 7 P CA 2.066 65.031 63.100 -0.224 0.000 0.828 7 P CB -0.062 31.596 31.700 -0.069 0.000 0.783 8 A N -0.698 121.567 122.820 -0.924 0.000 1.898 8 A HA -0.197 -0.184 4.320 -7.178 0.000 0.214 8 A C 2.384 179.744 177.584 -0.373 0.000 1.183 8 A CA 1.382 52.780 52.037 -1.066 0.000 0.622 8 A CB -1.274 17.252 19.000 -0.791 0.000 0.824 8 A HN 0.146 nan 8.150 nan 0.000 0.444 9 Q N 0.070 119.723 119.800 -0.245 0.000 2.084 9 Q HA -0.250 -0.216 4.340 -7.178 0.000 0.202 9 Q C 2.040 177.994 176.000 -0.077 0.000 0.978 9 Q CA 2.068 57.798 55.803 -0.122 0.000 0.844 9 Q CB -0.184 28.491 28.738 -0.105 0.000 0.898 9 Q HN 0.874 nan 8.270 nan 0.000 0.426 10 E N -0.275 119.865 120.200 -0.100 0.000 2.107 10 E HA -0.251 -0.207 4.350 -7.178 0.000 0.191 10 E C 1.802 178.376 176.600 -0.042 0.000 0.982 10 E CA 1.264 57.624 56.400 -0.066 0.000 0.809 10 E CB -0.191 29.477 29.700 -0.054 0.000 0.756 10 E HN 0.342 nan 8.360 nan 0.000 0.459 11 E N 0.599 120.804 120.200 0.009 0.000 2.085 11 E HA -0.284 -0.240 4.350 -7.178 0.000 0.194 11 E C 1.942 178.626 176.600 0.140 0.000 0.994 11 E CA 1.913 58.422 56.400 0.182 0.000 0.801 11 E CB -0.328 29.617 29.700 0.408 0.000 0.743 11 E HN 0.586 nan 8.360 nan 0.000 0.453 12 H N -0.160 118.903 119.070 -0.012 0.000 2.395 12 H HA 0.056 0.306 4.556 -7.177 0.000 0.299 12 H C 1.952 177.087 175.328 -0.322 0.000 1.070 12 H CA 1.655 57.656 56.048 -0.079 0.000 1.356 12 H CB 0.017 29.740 29.762 -0.064 0.000 1.401 12 H HN 0.286 nan 8.280 nan 0.000 0.524 13 E N 0.155 120.268 120.200 -0.145 0.000 2.219 13 E HA -0.227 -0.184 4.350 -7.178 0.000 0.198 13 E C 1.880 178.270 176.600 -0.350 0.000 0.998 13 E CA 1.159 57.413 56.400 -0.243 0.000 0.818 13 E CB 0.098 29.731 29.700 -0.113 0.000 0.741 13 E HN 0.454 nan 8.360 nan 0.000 0.477 14 K N -1.169 119.016 120.400 -0.359 0.000 2.172 14 K HA -0.030 -0.017 4.320 -7.178 0.000 0.203 14 K C 1.230 177.575 176.600 -0.425 0.000 1.040 14 K CA 0.692 56.702 56.287 -0.462 0.000 0.974 14 K CB 0.189 32.257 32.500 -0.721 0.000 0.857 14 K HN 0.107 nan 8.250 nan 0.000 0.464 15 Y N -0.893 119.388 120.300 -0.033 0.000 2.462 15 Y HA 0.225 0.468 4.550 -7.179 0.000 0.253 15 Y C -0.148 175.780 175.900 0.046 0.000 1.095 15 Y CA -0.082 58.056 58.100 0.063 0.000 1.283 15 Y CB 0.350 38.870 38.460 0.099 0.000 1.138 15 Y HN 0.147 nan 8.280 nan 0.000 0.522 16 H N -0.647 118.284 119.070 -0.231 0.000 2.886 16 H HA -0.148 0.101 4.556 -7.177 0.000 0.294 16 H C 0.005 175.168 175.328 -0.275 0.000 1.246 16 H CA 0.420 56.030 56.048 -0.731 0.000 1.142 16 H CB -1.676 27.841 29.762 -0.409 0.000 1.358 16 H HN 0.175 nan 8.280 nan 0.000 0.406 17 S N 2.150 117.898 115.700 0.079 0.000 2.702 17 S HA -0.055 0.108 4.470 -7.178 0.000 0.314 17 S C 1.250 176.034 174.600 0.307 0.000 1.244 17 S CA 0.461 58.794 58.200 0.223 0.000 1.058 17 S CB 0.460 63.834 63.200 0.290 0.000 0.783 17 S HN 0.571 nan 8.310 nan 0.000 0.503 18 N N 2.572 121.405 118.700 0.220 0.000 2.263 18 N HA 0.048 0.481 4.740 -7.178 0.000 0.239 18 N C 1.131 176.753 175.510 0.186 0.000 1.317 18 N CA -0.489 52.686 53.050 0.208 0.000 0.909 18 N CB -0.222 38.352 38.487 0.146 0.000 1.171 18 N HN 0.200 nan 8.380 nan 0.000 0.492 19 V N 0.539 120.535 119.914 0.138 0.000 2.233 19 V HA -0.237 -0.424 4.120 -7.178 0.000 0.247 19 V C 2.414 178.574 176.094 0.110 0.000 1.050 19 V CA 2.051 64.415 62.300 0.106 0.000 1.010 19 V CB -0.809 31.057 31.823 0.071 0.000 0.637 19 V HN 0.677 nan 8.190 nan 0.000 0.444 20 K N -0.412 120.042 120.400 0.089 0.000 2.103 20 K HA -0.255 -0.242 4.320 -7.178 0.000 0.207 20 K C 2.177 178.842 176.600 0.108 0.000 1.048 20 K CA 1.742 58.075 56.287 0.077 0.000 0.930 20 K CB -0.156 32.360 32.500 0.027 0.000 0.716 20 K HN 0.483 nan 8.250 nan 0.000 0.444 21 E N 1.485 121.752 120.200 0.111 0.000 2.028 21 E HA -0.140 -0.096 4.350 -7.178 0.000 0.191 21 E C 1.835 178.564 176.600 0.215 0.000 0.988 21 E CA 1.210 57.687 56.400 0.129 0.000 0.799 21 E CB -0.339 29.428 29.700 0.112 0.000 0.755 21 E HN 0.173 nan 8.360 nan 0.000 0.447 22 L N 0.182 121.559 121.223 0.257 0.000 1.990 22 L HA -0.233 -0.200 4.340 -7.178 0.000 0.213 22 L C 2.732 179.808 176.870 0.343 0.000 1.072 22 L CA 1.666 56.727 54.840 0.368 0.000 0.755 22 L CB -0.779 41.439 42.059 0.265 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 S N -1.437 114.394 115.700 0.218 0.000 2.359 23 S HA -0.268 -0.104 4.470 -7.178 0.000 0.224 23 S C 2.097 176.794 174.600 0.162 0.000 1.035 23 S CA 1.433 59.733 58.200 0.167 0.000 1.018 23 S CB -0.354 62.917 63.200 0.119 0.000 0.876 23 S HN 0.514 nan 8.310 nan 0.000 0.448 24 H N 0.982 120.093 119.070 0.069 0.000 2.299 24 H HA -0.037 0.212 4.556 -7.177 0.000 0.302 24 H C 2.252 177.571 175.328 -0.014 0.000 1.078 24 H CA 2.093 58.156 56.048 0.024 0.000 1.323 24 H CB -0.386 29.380 29.762 0.008 0.000 1.381 24 H HN 0.340 nan 8.280 nan 0.000 0.498 25 K N 0.234 120.698 120.400 0.106 0.000 2.057 25 K HA -0.129 -0.116 4.320 -7.178 0.000 0.207 25 K C 1.432 177.773 176.600 -0.432 0.000 1.049 25 K CA 1.804 57.973 56.287 -0.196 0.000 0.931 25 K CB -0.421 31.872 32.500 -0.344 0.000 0.714 25 K HN 0.235 nan 8.250 nan 0.000 0.440 26 F N -0.531 119.436 119.950 0.030 0.000 2.678 26 F HA 0.347 0.567 4.527 -7.178 0.000 0.305 26 F C 1.255 177.050 175.800 -0.008 0.000 1.090 26 F CA 0.058 58.067 58.000 0.016 0.000 1.272 26 F CB 0.740 39.761 39.000 0.036 0.000 1.060 26 F HN 0.221 nan 8.300 nan 0.000 0.576 27 G N 2.116 110.967 108.800 0.085 0.000 2.212 27 G HA2 -0.347 -0.694 3.960 -7.178 0.000 0.267 27 G HA3 -0.347 -0.694 3.960 -7.178 0.000 0.267 27 G C 0.477 175.418 174.900 0.069 0.000 1.002 27 G CA 0.548 45.670 45.100 0.036 0.000 0.729 27 G HN 0.528 nan 8.290 nan 0.000 0.517 28 I N 0.119 120.757 120.570 0.114 0.000 2.519 28 I HA 0.501 0.364 4.170 -7.178 0.000 0.287 28 I C -1.723 174.430 176.117 0.060 0.000 1.047 28 I CA -2.235 59.113 61.300 0.081 0.000 1.381 28 I CB 1.168 39.217 38.000 0.082 0.000 1.417 28 I HN -0.113 nan 8.210 nan 0.000 0.540 29 P HA 0.088 nan 4.420 nan 0.000 0.268 29 P C -0.146 177.173 177.300 0.033 0.000 1.208 29 P CA 0.187 63.304 63.100 0.030 0.000 0.777 29 P CB 0.446 32.157 31.700 0.018 0.000 0.875 30 N N 0.983 119.702 118.700 0.031 0.000 2.149 30 N HA -0.179 0.254 4.740 -7.178 0.000 0.188 30 N C 1.410 176.933 175.510 0.023 0.000 1.019 30 N CA 0.950 54.019 53.050 0.033 0.000 0.857 30 N CB -0.549 37.955 38.487 0.029 0.000 0.997 30 N HN 0.285 nan 8.380 nan 0.000 0.426 31 L N -0.049 121.183 121.223 0.015 0.000 2.027 31 L HA -0.056 -0.022 4.340 -7.178 0.000 0.206 31 L C 1.830 178.700 176.870 -0.000 0.000 1.074 31 L CA 1.386 56.230 54.840 0.007 0.000 0.745 31 L CB -0.675 41.386 42.059 0.004 0.000 0.898 31 L HN 0.013 nan 8.230 nan 0.000 0.433 32 V N 0.334 120.248 119.914 0.000 0.000 2.392 32 V HA -0.299 -0.486 4.120 -7.178 0.000 0.249 32 V C 2.830 178.913 176.094 -0.019 0.000 1.059 32 V CA 1.601 63.894 62.300 -0.011 0.000 1.051 32 V CB -1.767 30.052 31.823 -0.008 0.000 0.658 32 V HN 0.607 nan 8.190 nan 0.000 0.455 33 A N 0.088 122.909 122.820 0.002 0.000 1.877 33 A HA -0.252 -0.238 4.320 -7.178 0.000 0.216 33 A C 2.444 180.016 177.584 -0.020 0.000 1.186 33 A CA 2.045 54.086 52.037 0.005 0.000 0.620 33 A CB -0.596 18.435 19.000 0.050 0.000 0.822 33 A HN 0.456 nan 8.150 nan 0.000 0.443 34 R N -0.550 119.946 120.500 -0.006 0.000 2.105 34 R HA -0.180 -0.147 4.340 -7.178 0.000 0.239 34 R C 2.361 178.641 176.300 -0.033 0.000 1.135 34 R CA 1.794 57.888 56.100 -0.011 0.000 0.967 34 R CB -0.246 30.056 30.300 0.003 0.000 0.861 34 R HN 0.722 nan 8.270 nan 0.000 0.442 35 Q N -0.061 119.717 119.800 -0.036 0.000 2.079 35 Q HA -0.131 -0.098 4.340 -7.178 0.000 0.200 35 Q C 2.143 178.097 176.000 -0.076 0.000 0.974 35 Q CA 1.504 57.280 55.803 -0.044 0.000 0.840 35 Q CB -0.033 28.684 28.738 -0.035 0.000 0.898 35 Q HN 0.404 nan 8.270 nan 0.000 0.430 36 I N -0.032 120.472 120.570 -0.110 0.000 2.163 36 I HA -0.281 -0.417 4.170 -7.178 0.000 0.243 36 I C 2.107 178.051 176.117 -0.287 0.000 1.085 36 I CA 1.009 62.198 61.300 -0.184 0.000 1.347 36 I CB -0.235 37.641 38.000 -0.207 0.000 1.044 36 I HN 0.059 nan 8.210 nan 0.000 0.408 37 V N 0.970 120.710 119.914 -0.290 0.000 2.427 37 V HA -0.224 -0.411 4.120 -7.178 0.000 0.248 37 V C 2.057 178.097 176.094 -0.089 0.000 1.051 37 V CA 1.637 63.776 62.300 -0.267 0.000 1.048 37 V CB -0.902 30.860 31.823 -0.102 0.000 0.666 37 V HN 0.444 nan 8.190 nan 0.000 0.456 38 N N 0.632 119.295 118.700 -0.061 0.000 2.223 38 N HA -0.114 0.319 4.740 -7.178 0.000 0.185 38 N C 1.879 177.378 175.510 -0.018 0.000 1.016 38 N CA 1.702 54.739 53.050 -0.022 0.000 0.863 38 N CB -0.292 38.184 38.487 -0.019 0.000 0.983 38 N HN 0.445 nan 8.380 nan 0.000 0.429 39 S N -0.447 115.228 115.700 -0.041 0.000 2.603 39 S HA 0.039 0.203 4.470 -7.178 0.000 0.220 39 S C 0.869 175.469 174.600 -0.000 0.000 0.967 39 S CA -0.250 57.935 58.200 -0.025 0.000 0.920 39 S CB -0.044 63.132 63.200 -0.040 0.000 0.773 39 S HN 0.381 nan 8.310 nan 0.000 0.529 40 C N 2.946 122.254 119.300 0.014 0.000 2.373 40 C HA 0.705 0.858 4.460 -7.178 0.000 0.354 40 C C 1.841 176.903 174.990 0.119 0.000 1.249 40 C CA -0.608 58.473 59.018 0.105 0.000 1.784 40 C CB -0.662 27.218 27.740 0.234 0.000 2.408 40 C HN 0.530 nan 8.230 nan 0.000 0.542 41 A N 4.256 127.141 122.820 0.108 0.000 1.865 41 A HA -0.183 -0.169 4.320 -7.178 0.000 0.217 41 A C 2.009 179.646 177.584 0.088 0.000 1.191 41 A CA 1.906 53.992 52.037 0.082 0.000 0.623 41 A CB -0.576 18.464 19.000 0.066 0.000 0.826 41 A HN 0.914 nan 8.150 nan 0.000 0.444 42 Q N -1.001 118.872 119.800 0.121 0.000 2.170 42 Q HA -0.106 -0.073 4.340 -7.178 0.000 0.203 42 Q C 2.013 178.033 176.000 0.034 0.000 0.976 42 Q CA 1.666 57.499 55.803 0.050 0.000 0.858 42 Q CB -0.777 27.949 28.738 -0.020 0.000 0.907 42 Q HN 0.713 nan 8.270 nan 0.000 0.433 43 C N 0.340 119.716 119.300 0.127 0.000 2.472 43 C HA 0.035 0.188 4.460 -7.178 0.000 0.278 43 C C 0.740 175.781 174.990 0.085 0.000 1.447 43 C CA -0.548 58.547 59.018 0.128 0.000 1.773 43 C CB -0.764 27.134 27.740 0.264 0.000 1.793 43 C HN 0.399 nan 8.230 nan 0.000 0.544 44 Q N 0.567 120.409 119.800 0.070 0.000 2.364 44 Q HA 0.119 0.153 4.340 -7.178 0.000 0.267 44 Q C 0.493 176.516 176.000 0.039 0.000 0.999 44 Q CA 0.771 56.604 55.803 0.051 0.000 0.886 44 Q CB 0.005 28.768 28.738 0.043 0.000 1.243 44 Q HN 0.493 nan 8.270 nan 0.000 0.415 45 Q N 0.351 120.174 119.800 0.039 0.000 2.475 45 Q HA -0.268 -0.235 4.340 -7.178 0.000 0.280 45 Q C -0.944 175.081 176.000 0.041 0.000 1.234 45 Q CA 1.002 56.828 55.803 0.037 0.000 0.873 45 Q CB -0.820 27.936 28.738 0.029 0.000 1.256 45 Q HN 0.408 nan 8.270 nan 0.000 0.475 46 K N -0.873 119.557 120.400 0.049 0.000 2.422 46 K HA 0.623 0.636 4.320 -7.178 0.000 0.251 46 K C 0.031 176.680 176.600 0.081 0.000 0.933 46 K CA -0.168 56.152 56.287 0.055 0.000 0.798 46 K CB 1.862 34.377 32.500 0.025 0.000 1.238 46 K HN 0.146 nan 8.250 nan 0.000 0.428 47 G N 0.479 109.351 108.800 0.119 0.000 2.504 47 G HA2 0.473 0.126 3.960 -7.178 0.000 0.288 47 G HA3 0.473 0.126 3.960 -7.178 0.000 0.288 47 G C -0.496 174.493 174.900 0.149 0.000 1.182 47 G CA -0.385 44.801 45.100 0.143 0.000 0.894 47 G HN 0.655 nan 8.290 nan 0.000 0.521 48 E N -0.886 119.380 120.200 0.109 0.000 2.373 48 E HA 0.613 0.656 4.350 -7.178 0.000 0.263 48 E C 0.647 177.209 176.600 -0.062 0.000 1.073 48 E CA -0.146 56.284 56.400 0.049 0.000 0.894 48 E CB 0.874 30.609 29.700 0.058 0.000 1.008 48 E HN 1.217 nan 8.360 nan 0.000 0.420 49 A N 0.501 123.158 122.820 -0.271 0.000 2.249 49 A HA 0.684 0.697 4.320 -7.178 0.000 0.281 49 A C 0.657 177.842 177.584 -0.666 0.000 1.127 49 A CA 0.160 51.733 52.037 -0.773 0.000 0.833 49 A CB -0.017 18.613 19.000 -0.617 0.000 1.140 49 A HN 1.370 nan 8.150 nan 0.000 0.502 50 I N -3.380 116.768 120.570 -0.703 0.000 2.566 50 I HA 0.675 0.538 4.170 -7.178 0.000 0.303 50 I C 0.153 175.962 176.117 -0.514 0.000 0.983 50 I CA -0.368 60.681 61.300 -0.419 0.000 1.235 50 I CB 1.309 39.178 38.000 -0.217 0.000 1.386 50 I HN 0.754 nan 8.210 nan 0.000 0.494 51 H N 2.920 121.920 119.070 -0.117 0.000 2.772 51 H HA 0.513 0.763 4.556 -7.176 0.000 0.222 51 H C 0.437 175.705 175.328 -0.099 0.000 1.135 51 H CA 0.366 56.352 56.048 -0.104 0.000 1.513 51 H CB 0.204 29.912 29.762 -0.090 0.000 1.377 51 H HN 0.735 nan 8.280 nan 0.000 0.524 52 G N -0.447 108.385 108.800 0.054 0.000 2.644 52 G HA2 0.473 0.126 3.960 -7.178 0.000 0.300 52 G HA3 0.473 0.126 3.960 -7.178 0.000 0.300 52 G C -0.841 174.031 174.900 -0.047 0.000 1.395 52 G CA -0.278 44.808 45.100 -0.024 0.000 0.964 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 Q N 1.720 121.472 119.800 -0.080 0.000 3.027 53 Q HA 0.431 0.464 4.340 -7.178 0.000 0.260 53 Q C 0.975 176.917 176.000 -0.098 0.000 1.379 53 Q CA -0.170 55.582 55.803 -0.084 0.000 1.038 53 Q CB 0.229 28.910 28.738 -0.095 0.000 1.578 53 Q HN 1.838 nan 8.270 nan 0.000 0.571 54 V N -1.493 118.375 119.914 -0.077 0.000 2.588 54 V HA 0.428 0.241 4.120 -7.178 0.000 0.329 54 V C 0.617 176.669 176.094 -0.070 0.000 1.688 54 V CA 1.020 63.275 62.300 -0.074 0.000 1.686 54 V CB -1.412 30.377 31.823 -0.057 0.000 1.383 54 V HN 0.773 nan 8.190 nan 0.000 0.492 55 N N 0.273 118.923 118.700 -0.083 0.000 2.008 55 N HA 0.641 1.074 4.740 -7.178 0.000 0.228 55 N C 0.788 176.242 175.510 -0.093 0.000 1.375 55 N CA 0.380 53.385 53.050 -0.076 0.000 0.856 55 N CB 0.481 38.929 38.487 -0.065 0.000 1.096 55 N HN 1.112 nan 8.380 nan 0.000 0.489 56 A N 0.410 123.158 122.820 -0.121 0.000 2.332 56 A HA 0.642 0.655 4.320 -7.178 0.000 0.258 56 A C 0.718 178.219 177.584 -0.138 0.000 1.087 56 A CA 0.600 52.549 52.037 -0.147 0.000 0.802 56 A CB -0.405 18.477 19.000 -0.196 0.000 1.042 56 A HN 0.994 nan 8.150 nan 0.000 0.489 57 E N 0.148 120.272 120.200 -0.127 0.000 2.373 57 E HA 0.373 0.416 4.350 -7.178 0.000 0.263 57 E C 0.771 177.333 176.600 -0.064 0.000 1.073 57 E CA 0.048 56.400 56.400 -0.080 0.000 0.894 57 E CB 0.321 29.985 29.700 -0.061 0.000 1.008 57 E HN 1.414 nan 8.360 nan 0.000 0.420 58 L N 1.694 122.919 121.223 0.004 0.000 2.187 58 L HA 0.049 0.083 4.340 -7.178 0.000 0.213 58 L C 2.018 179.009 176.870 0.202 0.000 1.100 58 L CA 2.807 57.706 54.840 0.099 0.000 0.765 58 L CB -0.233 41.874 42.059 0.080 0.000 0.904 58 L HN 0.675 nan 8.230 nan 0.000 0.437 59 G N -1.582 107.309 108.800 0.152 0.000 3.284 59 G HA2 0.082 -0.265 3.960 -7.178 0.000 0.236 59 G HA3 0.082 -0.265 3.960 -7.178 0.000 0.236 59 G C 0.210 175.302 174.900 0.322 0.000 1.158 59 G CA 0.122 45.381 45.100 0.265 0.000 0.774 59 G HN 0.328 nan 8.290 nan 0.000 0.545 60 T N 1.196 115.820 114.554 0.117 0.000 2.728 60 T HA 0.387 0.430 4.350 -7.178 0.000 0.296 60 T C -1.110 173.568 174.700 -0.037 0.000 0.940 60 T CA -0.054 62.107 62.100 0.101 0.000 1.013 60 T CB 0.767 69.609 68.868 -0.044 0.000 0.912 60 T HN 0.267 nan 8.240 nan 0.000 0.484 61 W N 1.821 123.176 121.300 0.092 0.000 2.844 61 W HA 0.522 0.870 4.660 -7.187 0.000 0.340 61 W C -0.024 176.539 176.519 0.072 0.000 1.093 61 W CA -0.865 56.528 57.345 0.079 0.000 1.212 61 W CB 1.437 30.957 29.460 0.100 0.000 1.422 61 W HN 0.441 nan 8.180 nan 0.000 0.515 62 Q N 2.565 122.543 119.800 0.297 0.000 2.365 62 Q HA 0.712 0.745 4.340 -7.178 0.000 0.269 62 Q C -1.013 175.108 176.000 0.201 0.000 1.061 62 Q CA -1.152 54.774 55.803 0.205 0.000 0.816 62 Q CB 3.198 32.041 28.738 0.175 0.000 1.325 62 Q HN 0.505 nan 8.270 nan 0.000 0.446 63 M N 1.688 121.326 119.600 0.063 0.000 2.457 63 M HA 0.478 0.652 4.480 -7.178 0.000 0.300 63 M C -1.987 174.238 176.300 -0.126 0.000 1.141 63 M CA -0.303 55.041 55.300 0.073 0.000 0.901 63 M CB 2.074 34.751 32.600 0.128 0.000 1.687 63 M HN 0.691 nan 8.290 nan 0.000 0.449 64 D N 1.592 122.062 120.400 0.116 0.000 2.665 64 D HA 0.561 0.894 4.640 -7.178 0.000 0.287 64 D C -1.980 174.501 176.300 0.302 0.000 1.266 64 D CA -0.157 53.966 54.000 0.205 0.000 0.830 64 D CB 2.278 43.145 40.800 0.112 0.000 1.356 64 D HN 0.736 nan 8.370 nan 0.000 0.437 65 C N 0.365 119.821 119.300 0.259 0.000 2.455 65 C HA 0.871 1.024 4.460 -7.178 0.000 0.320 65 C C -0.081 174.871 174.990 -0.064 0.000 1.226 65 C CA -0.375 58.665 59.018 0.037 0.000 1.569 65 C CB 1.142 28.862 27.740 -0.033 0.000 2.200 65 C HN 0.516 nan 8.230 nan 0.000 0.491 66 T N 0.982 115.423 114.554 -0.189 0.000 2.916 66 T HA 0.623 0.666 4.350 -7.178 0.000 0.292 66 T C -1.423 173.051 174.700 -0.377 0.000 1.055 66 T CA -0.345 61.658 62.100 -0.161 0.000 1.009 66 T CB 0.817 69.671 68.868 -0.022 0.000 1.118 66 T HN 0.790 nan 8.240 nan 0.000 0.497 67 H N 1.239 120.317 119.070 0.014 0.000 2.622 67 H HA 0.782 1.030 4.556 -7.181 0.000 0.363 67 H C -0.740 174.589 175.328 0.002 0.000 1.151 67 H CA -0.777 55.273 56.048 0.004 0.000 1.184 67 H CB 1.617 31.381 29.762 0.003 0.000 1.643 67 H HN 0.344 nan 8.280 nan 0.000 0.531 68 L N 1.880 123.164 121.223 0.102 0.000 2.562 68 L HA 0.219 0.253 4.340 -7.178 0.000 0.266 68 L C -0.654 176.242 176.870 0.044 0.000 0.949 68 L CA -0.480 54.393 54.840 0.055 0.000 0.879 68 L CB 1.334 43.406 42.059 0.022 0.000 1.278 68 L HN 0.935 nan 8.230 nan 0.000 0.404 69 E N 3.166 123.387 120.200 0.035 0.000 2.269 69 E HA -0.262 -0.219 4.350 -7.178 0.000 0.223 69 E C 0.951 177.567 176.600 0.028 0.000 1.244 69 E CA 0.729 57.144 56.400 0.024 0.000 0.713 69 E CB -1.128 28.582 29.700 0.016 0.000 1.178 69 E HN 1.150 nan 8.360 nan 0.000 0.370 70 G N -0.318 108.506 108.800 0.040 0.000 2.166 70 G HA2 -0.376 -0.723 3.960 -7.178 0.000 0.260 70 G HA3 -0.376 -0.723 3.960 -7.178 0.000 0.260 70 G C 0.168 175.100 174.900 0.053 0.000 0.986 70 G CA 1.054 46.178 45.100 0.041 0.000 0.683 70 G HN 0.204 nan 8.290 nan 0.000 0.527 71 K N -0.276 120.157 120.400 0.056 0.000 2.156 71 K HA 0.751 0.764 4.320 -7.178 0.000 0.254 71 K C 0.413 177.034 176.600 0.036 0.000 0.950 71 K CA -0.760 55.548 56.287 0.037 0.000 0.849 71 K CB 1.123 33.630 32.500 0.012 0.000 1.100 71 K HN 0.189 nan 8.250 nan 0.000 0.434 72 I N 4.291 124.858 120.570 -0.006 0.000 2.304 72 I HA 0.314 0.177 4.170 -7.178 0.000 0.291 72 I C -0.301 175.728 176.117 -0.146 0.000 1.018 72 I CA -0.386 60.850 61.300 -0.106 0.000 1.260 72 I CB 0.599 38.552 38.000 -0.080 0.000 1.390 72 I HN 0.317 nan 8.210 nan 0.000 0.475 73 I N 7.368 127.821 120.570 -0.195 0.000 2.339 73 I HA 0.384 0.247 4.170 -7.178 0.000 0.290 73 I C -0.130 175.870 176.117 -0.195 0.000 0.994 73 I CA -0.495 60.708 61.300 -0.162 0.000 1.191 73 I CB 1.795 39.733 38.000 -0.103 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.297 127.706 120.570 -0.267 0.000 2.396 74 I HA 0.458 0.322 4.170 -7.178 0.000 0.292 74 I C -0.851 175.102 176.117 -0.274 0.000 0.999 74 I CA -0.401 60.706 61.300 -0.322 0.000 1.310 74 I CB 1.178 38.827 38.000 -0.586 0.000 1.404 74 I HN 0.245 nan 8.210 nan 0.000 0.496 75 V N 6.880 126.788 119.914 -0.009 0.000 2.709 75 V HA 0.762 0.575 4.120 -7.178 0.000 0.308 75 V C -0.409 175.891 176.094 0.344 0.000 1.062 75 V CA -0.565 61.828 62.300 0.155 0.000 0.901 75 V CB 1.596 33.484 31.823 0.108 0.000 1.003 75 V HN 0.822 nan 8.190 nan 0.000 0.425 76 A N 4.065 127.164 122.820 0.465 0.000 2.356 76 A HA 0.914 0.927 4.320 -7.178 0.000 0.310 76 A C -1.125 176.750 177.584 0.485 0.000 1.075 76 A CA -0.566 51.780 52.037 0.515 0.000 0.746 76 A CB 1.820 21.154 19.000 0.558 0.000 1.221 76 A HN 0.741 nan 8.150 nan 0.000 0.443 77 V N 3.082 123.228 119.914 0.388 0.000 2.448 77 V HA 0.303 0.116 4.120 -7.178 0.000 0.295 77 V C 0.149 176.175 176.094 -0.112 0.000 1.025 77 V CA -0.613 61.779 62.300 0.152 0.000 0.859 77 V CB 1.565 33.416 31.823 0.046 0.000 0.988 77 V HN 0.959 nan 8.190 nan 0.000 0.431 78 H N 4.135 122.768 119.070 -0.729 0.000 3.089 78 H HA 0.185 0.433 4.556 -7.180 0.000 0.262 78 H C 0.791 175.762 175.328 -0.595 0.000 1.160 78 H CA -0.147 55.113 56.048 -1.312 0.000 1.482 78 H CB 1.472 30.259 29.762 -1.625 0.000 1.511 78 H HN 0.543 nan 8.280 nan 0.000 0.483 79 V N 5.292 124.771 119.914 -0.725 0.000 2.282 79 V HA -0.342 -0.529 4.120 -7.178 0.000 0.249 79 V C 2.669 178.496 176.094 -0.444 0.000 1.057 79 V CA 2.193 64.234 62.300 -0.433 0.000 1.032 79 V CB -1.009 30.643 31.823 -0.285 0.000 0.645 79 V HN 0.860 nan 8.190 nan 0.000 0.447 80 A N -0.008 122.406 122.820 -0.677 0.000 2.019 80 A HA -0.151 -0.138 4.320 -7.178 0.000 0.219 80 A C 2.369 179.818 177.584 -0.225 0.000 1.164 80 A CA 2.267 54.060 52.037 -0.405 0.000 0.644 80 A CB -0.349 18.425 19.000 -0.376 0.000 0.805 80 A HN 0.729 nan 8.150 nan 0.000 0.449 81 S N -3.884 111.706 115.700 -0.183 0.000 2.593 81 S HA 0.423 0.586 4.470 -7.178 0.000 0.235 81 S C 1.379 175.959 174.600 -0.033 0.000 1.059 81 S CA 1.160 59.348 58.200 -0.019 0.000 0.953 81 S CB 0.121 63.373 63.200 0.087 0.000 0.897 81 S HN 1.900 nan 8.310 nan 0.000 0.507 82 G N 1.205 109.952 108.800 -0.088 0.000 2.143 82 G HA2 -0.280 -0.627 3.960 -7.178 0.000 0.249 82 G HA3 -0.280 -0.627 3.960 -7.178 0.000 0.249 82 G C -0.126 174.728 174.900 -0.077 0.000 0.981 82 G CA 0.106 45.143 45.100 -0.105 0.000 0.665 82 G HN 0.681 nan 8.290 nan 0.000 0.528 83 F N 1.931 121.762 119.950 -0.199 0.000 2.529 83 F HA 0.571 0.790 4.527 -7.181 0.000 0.365 83 F C 0.870 176.600 175.800 -0.118 0.000 1.102 83 F CA -0.054 57.821 58.000 -0.208 0.000 1.271 83 F CB 0.355 39.150 39.000 -0.342 0.000 1.120 83 F HN 0.381 nan 8.300 nan 0.000 0.579 84 I N 2.914 123.168 120.570 -0.527 0.000 2.740 84 I HA 0.601 0.464 4.170 -7.178 0.000 0.303 84 I C -1.391 174.649 176.117 -0.128 0.000 1.044 84 I CA -0.779 60.429 61.300 -0.153 0.000 1.064 84 I CB 2.294 40.252 38.000 -0.069 0.000 1.249 84 I HN 0.419 nan 8.210 nan 0.000 0.433 85 E N 3.691 124.037 120.200 0.242 0.000 2.248 85 E HA 0.763 0.806 4.350 -7.178 0.000 0.267 85 E C -1.239 175.606 176.600 0.407 0.000 0.877 85 E CA -0.960 55.649 56.400 0.348 0.000 0.759 85 E CB 2.464 32.444 29.700 0.467 0.000 1.182 85 E HN 0.896 nan 8.360 nan 0.000 0.418 86 A N 2.533 125.541 122.820 0.314 0.000 2.572 86 A HA 0.708 0.721 4.320 -7.178 0.000 0.295 86 A C -1.139 176.508 177.584 0.105 0.000 1.072 86 A CA -0.591 51.549 52.037 0.172 0.000 0.691 86 A CB 2.253 21.301 19.000 0.081 0.000 1.291 86 A HN 0.606 nan 8.150 nan 0.000 0.404 87 E N 0.455 120.608 120.200 -0.077 0.000 2.380 87 E HA 0.490 0.533 4.350 -7.178 0.000 0.281 87 E C -1.828 174.689 176.600 -0.138 0.000 0.999 87 E CA -0.609 55.750 56.400 -0.068 0.000 0.800 87 E CB 2.104 31.784 29.700 -0.032 0.000 1.228 87 E HN 0.523 nan 8.360 nan 0.000 0.436 88 V N 4.733 124.605 119.914 -0.071 0.000 2.488 88 V HA 0.315 0.128 4.120 -7.178 0.000 0.277 88 V C 0.370 176.418 176.094 -0.077 0.000 1.046 88 V CA -0.171 62.085 62.300 -0.074 0.000 0.986 88 V CB 0.443 32.245 31.823 -0.035 0.000 0.989 88 V HN 0.458 nan 8.190 nan 0.000 0.475 89 I N 4.000 124.512 120.570 -0.097 0.000 2.493 89 I HA 0.543 0.406 4.170 -7.178 0.000 0.298 89 I C -1.519 174.569 176.117 -0.047 0.000 0.998 89 I CA -2.303 58.952 61.300 -0.075 0.000 1.137 89 I CB 1.965 39.901 38.000 -0.106 0.000 1.310 89 I HN 0.327 nan 8.210 nan 0.000 0.445 90 P HA -0.119 nan 4.420 nan 0.000 0.214 90 P C -0.085 177.205 177.300 -0.016 0.000 1.163 90 P CA 1.613 64.703 63.100 -0.017 0.000 0.883 90 P CB 0.159 31.852 31.700 -0.012 0.000 0.788 91 Q N -1.529 118.257 119.800 -0.024 0.000 2.433 91 Q HA 0.355 0.388 4.340 -7.178 0.000 0.279 91 Q C -0.265 175.709 176.000 -0.043 0.000 1.105 91 Q CA -0.531 55.258 55.803 -0.023 0.000 0.815 91 Q CB 1.302 30.028 28.738 -0.021 0.000 1.403 91 Q HN -0.047 nan 8.270 nan 0.000 0.435 92 E N 0.901 121.078 120.200 -0.039 0.000 2.705 92 E HA 0.082 0.125 4.350 -7.178 0.000 0.272 92 E C -0.688 175.849 176.600 -0.105 0.000 1.528 92 E CA -0.247 56.107 56.400 -0.077 0.000 1.750 92 E CB -0.067 29.616 29.700 -0.028 0.000 1.439 92 E HN 0.565 nan 8.360 nan 0.000 0.449 93 S N -1.789 113.860 115.700 -0.086 0.000 2.652 93 S HA 0.346 0.509 4.470 -7.178 0.000 0.270 93 S C 1.419 175.962 174.600 -0.094 0.000 1.243 93 S CA -0.436 57.719 58.200 -0.076 0.000 0.999 93 S CB 1.705 64.878 63.200 -0.045 0.000 0.973 93 S HN 0.216 nan 8.310 nan 0.000 0.544 94 G N 1.026 109.781 108.800 -0.075 0.000 2.440 94 G HA2 -0.247 -0.593 3.960 -7.178 0.000 0.218 94 G HA3 -0.247 -0.593 3.960 -7.178 0.000 0.218 94 G C 1.428 176.317 174.900 -0.018 0.000 1.154 94 G CA 0.917 45.984 45.100 -0.055 0.000 0.767 94 G HN 0.851 nan 8.290 nan 0.000 0.552 95 R N -0.452 120.040 120.500 -0.014 0.000 2.070 95 R HA -0.097 -0.064 4.340 -7.178 0.000 0.233 95 R C 2.641 178.950 176.300 0.015 0.000 1.137 95 R CA 1.590 57.692 56.100 0.003 0.000 0.945 95 R CB -0.337 29.960 30.300 -0.004 0.000 0.845 95 R HN 0.195 nan 8.270 nan 0.000 0.430 96 Q N 0.076 119.876 119.800 -0.000 0.000 2.112 96 Q HA -0.163 -0.129 4.340 -7.178 0.000 0.206 96 Q C 2.111 178.144 176.000 0.055 0.000 0.987 96 Q CA 2.425 58.235 55.803 0.012 0.000 0.858 96 Q CB -0.634 28.089 28.738 -0.025 0.000 0.905 96 Q HN 0.459 nan 8.270 nan 0.000 0.420 97 T N 1.149 115.722 114.554 0.031 0.000 2.674 97 T HA -0.126 -0.083 4.350 -7.178 0.000 0.265 97 T C 1.853 176.664 174.700 0.185 0.000 1.039 97 T CA 1.651 63.817 62.100 0.109 0.000 1.150 97 T CB -0.412 68.451 68.868 -0.009 0.000 0.864 97 T HN 0.446 nan 8.240 nan 0.000 0.427 98 A N 1.706 124.597 122.820 0.118 0.000 1.917 98 A HA -0.088 -0.075 4.320 -7.178 0.000 0.219 98 A C 2.231 179.872 177.584 0.095 0.000 1.182 98 A CA 1.279 53.381 52.037 0.108 0.000 0.633 98 A CB -0.854 18.190 19.000 0.072 0.000 0.819 98 A HN 0.322 nan 8.150 nan 0.000 0.448 99 L N -1.851 119.427 121.223 0.092 0.000 2.017 99 L HA -0.134 -0.101 4.340 -7.178 0.000 0.208 99 L C 2.358 179.305 176.870 0.129 0.000 1.073 99 L CA 1.910 56.800 54.840 0.083 0.000 0.745 99 L CB -1.729 40.376 42.059 0.076 0.000 0.894 99 L HN 0.519 nan 8.230 nan 0.000 0.432 100 F N -0.028 119.940 119.950 0.029 0.000 2.095 100 F HA -0.249 -0.039 4.527 -7.196 0.000 0.298 100 F C 2.504 178.327 175.800 0.038 0.000 1.104 100 F CA 1.335 59.360 58.000 0.043 0.000 1.232 100 F CB -0.418 38.621 39.000 0.066 0.000 0.987 100 F HN -0.034 nan 8.300 nan 0.000 0.475 101 L N -0.314 120.922 121.223 0.021 0.000 2.012 101 L HA -0.270 -0.236 4.340 -7.178 0.000 0.210 101 L C 2.490 179.285 176.870 -0.125 0.000 1.073 101 L CA 1.682 56.470 54.840 -0.086 0.000 0.748 101 L CB -0.615 41.478 42.059 0.057 0.000 0.891 101 L HN 0.257 nan 8.230 nan 0.000 0.431 102 L N -0.383 120.812 121.223 -0.046 0.000 2.079 102 L HA -0.281 -0.247 4.340 -7.178 0.000 0.210 102 L C 2.691 179.509 176.870 -0.087 0.000 1.081 102 L CA 1.434 56.250 54.840 -0.040 0.000 0.752 102 L CB -0.370 41.672 42.059 -0.027 0.000 0.896 102 L HN 0.280 nan 8.230 nan 0.000 0.433 103 K N -0.395 119.934 120.400 -0.118 0.000 2.002 103 K HA -0.219 -0.206 4.320 -7.178 0.000 0.209 103 K C 2.037 178.506 176.600 -0.218 0.000 1.048 103 K CA 1.181 57.385 56.287 -0.138 0.000 0.930 103 K CB -0.370 32.070 32.500 -0.100 0.000 0.714 103 K HN 0.065 nan 8.250 nan 0.000 0.438 104 L N 1.265 122.283 121.223 -0.343 0.000 1.990 104 L HA -0.210 -0.177 4.340 -7.178 0.000 0.213 104 L C 2.288 178.988 176.870 -0.284 0.000 1.072 104 L CA 1.945 56.564 54.840 -0.369 0.000 0.755 104 L CB -0.657 41.052 42.059 -0.584 0.000 0.889 104 L HN 0.194 nan 8.230 nan 0.000 0.432 105 A N -1.699 120.985 122.820 -0.226 0.000 2.121 105 A HA -0.137 -0.124 4.320 -7.178 0.000 0.218 105 A C 2.323 179.840 177.584 -0.111 0.000 1.154 105 A CA 1.406 53.360 52.037 -0.138 0.000 0.679 105 A CB -0.799 18.167 19.000 -0.058 0.000 0.795 105 A HN 0.604 nan 8.150 nan 0.000 0.458 106 S N -1.309 114.306 115.700 -0.142 0.000 2.562 106 S HA 0.085 0.248 4.470 -7.178 0.000 0.221 106 S C 1.613 176.070 174.600 -0.238 0.000 0.975 106 S CA 0.553 58.673 58.200 -0.133 0.000 0.918 106 S CB -0.048 63.091 63.200 -0.102 0.000 0.772 106 S HN 0.647 nan 8.310 nan 0.000 0.531 107 R N -1.185 119.078 120.500 -0.396 0.000 2.243 107 R HA 0.332 0.365 4.340 -7.178 0.000 0.193 107 R C -0.521 175.354 176.300 -0.709 0.000 0.933 107 R CA 0.098 55.760 56.100 -0.730 0.000 1.105 107 R CB 0.306 29.854 30.300 -1.253 0.000 1.169 107 R HN 0.406 nan 8.270 nan 0.000 0.599 108 W N 2.797 124.034 121.300 -0.105 0.000 2.689 108 W HA 0.427 0.777 4.660 -7.184 0.000 0.340 108 W C -2.202 174.297 176.519 -0.034 0.000 1.060 108 W CA -2.622 54.693 57.345 -0.051 0.000 1.218 108 W CB 0.708 30.173 29.460 0.008 0.000 1.410 108 W HN -0.187 nan 8.180 nan 0.000 0.528 109 P HA 0.192 nan 4.420 nan 0.000 0.271 109 P C -0.625 176.846 177.300 0.284 0.000 1.226 109 P CA 0.495 63.719 63.100 0.206 0.000 0.765 109 P CB 0.949 32.757 31.700 0.180 0.000 0.835 110 I N 2.619 123.285 120.570 0.161 0.000 2.439 110 I HA 0.179 0.042 4.170 -7.178 0.000 0.285 110 I C 0.996 177.199 176.117 0.142 0.000 1.021 110 I CA -0.423 60.987 61.300 0.184 0.000 1.091 110 I CB 2.072 40.074 38.000 0.003 0.000 1.242 110 I HN 0.207 nan 8.210 nan 0.000 0.439 111 T N 2.297 116.970 114.554 0.198 0.000 3.045 111 T HA 0.020 0.063 4.350 -7.178 0.000 0.239 111 T C -0.026 174.780 174.700 0.177 0.000 1.008 111 T CA 0.900 63.088 62.100 0.147 0.000 1.143 111 T CB 0.015 68.965 68.868 0.138 0.000 0.894 111 T HN 0.590 nan 8.240 nan 0.000 0.451 112 H N 0.154 119.288 119.070 0.107 0.000 2.782 112 H HA 0.630 0.886 4.556 -7.167 0.000 0.347 112 H C -1.601 173.797 175.328 0.116 0.000 1.038 112 H CA -0.789 55.303 56.048 0.074 0.000 1.255 112 H CB 0.871 30.657 29.762 0.039 0.000 1.623 112 H HN 0.051 nan 8.280 nan 0.000 0.525 113 L N 5.631 126.619 121.223 -0.391 0.000 2.343 113 L HA 0.373 0.407 4.340 -7.178 0.000 0.278 113 L C -1.312 175.311 176.870 -0.410 0.000 0.996 113 L CA -0.755 53.950 54.840 -0.225 0.000 0.831 113 L CB 0.869 42.856 42.059 -0.119 0.000 1.232 113 L HN 0.843 nan 8.230 nan 0.000 0.413 114 H N 2.642 121.532 119.070 -0.299 0.000 2.505 114 H HA 0.612 0.876 4.556 -7.153 0.000 0.338 114 H C -0.440 174.783 175.328 -0.175 0.000 1.057 114 H CA -0.046 55.838 56.048 -0.274 0.000 1.202 114 H CB 1.551 31.272 29.762 -0.068 0.000 1.466 114 H HN 0.686 nan 8.280 nan 0.000 0.499 115 T N 0.900 115.117 114.554 -0.562 0.000 2.804 115 T HA 0.379 0.423 4.350 -7.178 0.000 0.290 115 T C -0.211 174.341 174.700 -0.248 0.000 1.099 115 T CA -0.989 60.850 62.100 -0.435 0.000 1.011 115 T CB 1.464 69.872 68.868 -0.766 0.000 1.291 115 T HN 0.538 nan 8.240 nan 0.000 0.523 116 D N 0.172 120.531 120.400 -0.068 0.000 2.376 116 D HA 0.195 0.528 4.640 -7.178 0.000 0.268 116 D C 0.315 176.739 176.300 0.207 0.000 1.252 116 D CA -0.607 53.465 54.000 0.121 0.000 1.041 116 D CB -0.170 40.734 40.800 0.174 0.000 1.109 116 D HN 0.610 nan 8.370 nan 0.000 0.552 117 N N -1.871 116.944 118.700 0.191 0.000 2.314 117 N HA 0.242 0.676 4.740 -7.178 0.000 0.200 117 N C 0.300 175.888 175.510 0.130 0.000 1.135 117 N CA -0.083 53.045 53.050 0.131 0.000 0.835 117 N CB 0.505 39.031 38.487 0.065 0.000 0.989 117 N HN 0.535 nan 8.380 nan 0.000 0.478 118 G N 0.323 109.280 108.800 0.261 0.000 2.187 118 G HA2 0.104 -0.243 3.960 -7.178 0.000 0.239 118 G HA3 0.104 -0.243 3.960 -7.178 0.000 0.239 118 G C 1.201 176.140 174.900 0.066 0.000 1.200 118 G CA 0.153 45.366 45.100 0.188 0.000 0.888 118 G HN 0.267 nan 8.290 nan 0.000 0.482 119 A N 3.104 125.916 122.820 -0.013 0.000 1.940 119 A HA -0.264 -0.251 4.320 -7.178 0.000 0.221 119 A C 2.418 179.953 177.584 -0.081 0.000 1.190 119 A CA 2.217 54.223 52.037 -0.052 0.000 0.647 119 A CB -0.451 18.520 19.000 -0.048 0.000 0.821 119 A HN 0.877 nan 8.150 nan 0.000 0.457 120 N N -0.802 117.800 118.700 -0.164 0.000 2.166 120 N HA -0.151 0.282 4.740 -7.178 0.000 0.186 120 N C 1.363 176.765 175.510 -0.181 0.000 1.019 120 N CA 1.824 54.730 53.050 -0.240 0.000 0.856 120 N CB -0.767 37.471 38.487 -0.416 0.000 0.993 120 N HN 0.437 nan 8.380 nan 0.000 0.426 121 F N 1.637 121.631 119.950 0.073 0.000 2.234 121 F HA 0.061 4.647 4.527 0.098 0.000 0.296 121 F C 2.525 178.427 175.800 0.170 0.000 1.089 121 F CA 1.389 59.486 58.000 0.161 0.000 1.343 121 F CB -0.967 38.166 39.000 0.221 0.000 1.040 121 F HN 0.182 nan 8.300 nan 0.000 0.498 122 T N -2.405 112.192 114.554 0.071 0.000 3.129 122 T HA 0.077 0.120 4.350 -7.178 0.000 0.251 122 T C 1.016 175.658 174.700 -0.097 0.000 1.117 122 T CA 0.249 62.175 62.100 -0.291 0.000 1.034 122 T CB -0.916 67.641 68.868 -0.518 0.000 0.968 122 T HN 0.162 nan 8.240 nan 0.000 0.526 123 S N 0.719 116.417 115.700 -0.004 0.000 2.587 123 S HA 0.077 0.240 4.470 -7.178 0.000 0.260 123 S C 1.317 175.937 174.600 0.033 0.000 1.353 123 S CA -0.251 57.949 58.200 -0.001 0.000 0.995 123 S CB 0.971 64.169 63.200 -0.004 0.000 0.912 123 S HN 0.271 nan 8.310 nan 0.000 0.568 124 Q N 0.721 120.533 119.800 0.019 0.000 2.083 124 Q HA -0.042 -0.009 4.340 -7.178 0.000 0.198 124 Q C 1.840 177.872 176.000 0.053 0.000 0.969 124 Q CA 2.125 57.946 55.803 0.030 0.000 0.838 124 Q CB -0.614 28.128 28.738 0.007 0.000 0.900 124 Q HN 0.890 nan 8.270 nan 0.000 0.436 125 E N -0.768 119.458 120.200 0.043 0.000 2.097 125 E HA -0.164 -0.120 4.350 -7.178 0.000 0.196 125 E C 1.948 178.602 176.600 0.090 0.000 1.000 125 E CA 1.600 58.032 56.400 0.052 0.000 0.804 125 E CB -0.281 29.439 29.700 0.033 0.000 0.740 125 E HN 0.188 nan 8.360 nan 0.000 0.454 126 V N 1.014 120.994 119.914 0.110 0.000 2.307 126 V HA -0.252 -0.439 4.120 -7.178 0.000 0.245 126 V C 2.052 178.258 176.094 0.187 0.000 1.045 126 V CA 1.706 64.102 62.300 0.160 0.000 1.024 126 V CB -0.400 31.547 31.823 0.207 0.000 0.651 126 V HN 0.208 nan 8.190 nan 0.000 0.449 127 K N -0.820 119.691 120.400 0.186 0.000 2.074 127 K HA -0.219 -0.206 4.320 -7.178 0.000 0.209 127 K C 2.235 178.975 176.600 0.233 0.000 1.048 127 K CA 1.537 57.946 56.287 0.204 0.000 0.926 127 K CB -0.277 32.319 32.500 0.161 0.000 0.713 127 K HN 0.276 nan 8.250 nan 0.000 0.444 128 M N 0.455 120.174 119.600 0.199 0.000 2.065 128 M HA -0.150 0.023 4.480 -7.178 0.000 0.259 128 M C 2.361 178.882 176.300 0.368 0.000 1.069 128 M CA 1.408 56.864 55.300 0.259 0.000 1.110 128 M CB -0.935 31.757 32.600 0.153 0.000 1.328 128 M HN -0.061 nan 8.290 nan 0.000 0.405 129 V N 0.482 120.547 119.914 0.252 0.000 2.287 129 V HA -0.277 -0.464 4.120 -7.178 0.000 0.248 129 V C 2.684 178.939 176.094 0.268 0.000 1.053 129 V CA 1.923 64.370 62.300 0.244 0.000 1.027 129 V CB -1.442 30.471 31.823 0.150 0.000 0.646 129 V HN 0.517 nan 8.190 nan 0.000 0.447 130 A N -0.814 122.142 122.820 0.226 0.000 1.883 130 A HA -0.314 -0.301 4.320 -7.178 0.000 0.217 130 A C 1.971 179.672 177.584 0.196 0.000 1.186 130 A CA 2.253 54.396 52.037 0.177 0.000 0.624 130 A CB -1.010 18.087 19.000 0.161 0.000 0.822 130 A HN 0.774 nan 8.150 nan 0.000 0.444 131 W N -0.957 120.415 121.300 0.121 0.000 2.355 131 W HA -0.177 0.172 4.660 -7.185 0.000 0.309 131 W C 2.024 178.618 176.519 0.126 0.000 1.206 131 W CA 1.811 59.221 57.345 0.108 0.000 1.284 131 W CB -0.599 28.928 29.460 0.112 0.000 1.145 131 W HN 0.466 nan 8.180 nan 0.000 0.502 132 W N 0.695 121.926 121.300 -0.115 0.000 2.355 132 W HA -0.158 0.192 4.660 -7.183 0.000 0.309 132 W C 2.003 178.299 176.519 -0.372 0.000 1.206 132 W CA 2.401 59.492 57.345 -0.422 0.000 1.284 132 W CB -0.667 28.778 29.460 -0.025 0.000 1.145 132 W HN -0.162 nan 8.180 nan 0.000 0.502 133 I N 0.711 121.245 120.570 -0.060 0.000 2.761 133 I HA 0.127 -0.009 4.170 -7.178 0.000 0.261 133 I C 1.579 177.545 176.117 -0.253 0.000 1.198 133 I CA 1.485 62.672 61.300 -0.188 0.000 1.482 133 I CB -0.724 37.294 38.000 0.029 0.000 1.100 133 I HN 0.201 nan 8.210 nan 0.000 0.445 134 G N 1.710 110.371 108.800 -0.232 0.000 2.452 134 G HA2 -0.217 -0.564 3.960 -7.178 0.000 0.275 134 G HA3 -0.217 -0.564 3.960 -7.178 0.000 0.275 134 G C -0.155 174.702 174.900 -0.071 0.000 1.131 134 G CA -0.355 44.630 45.100 -0.191 0.000 1.031 134 G HN 0.258 nan 8.290 nan 0.000 0.511 135 I N -0.049 120.511 120.570 -0.017 0.000 2.433 135 I HA 0.360 0.223 4.170 -7.178 0.000 0.292 135 I C 0.549 176.676 176.117 0.017 0.000 1.001 135 I CA -0.886 60.421 61.300 0.011 0.000 1.119 135 I CB 1.950 39.958 38.000 0.013 0.000 1.289 135 I HN 0.306 nan 8.210 nan 0.000 0.438 136 E N 6.547 126.760 120.200 0.022 0.000 2.257 136 E HA 0.132 0.176 4.350 -7.178 0.000 0.278 136 E C -0.852 175.660 176.600 -0.146 0.000 1.049 136 E CA -0.335 56.069 56.400 0.008 0.000 0.876 136 E CB 0.737 30.501 29.700 0.106 0.000 1.035 136 E HN 0.500 nan 8.360 nan 0.000 0.419 137 Q N 2.167 121.860 119.800 -0.178 0.000 2.235 137 Q HA 0.364 0.397 4.340 -7.178 0.000 0.250 137 Q C -1.019 174.652 176.000 -0.549 0.000 0.909 137 Q CA -0.474 55.072 55.803 -0.428 0.000 0.910 137 Q CB 2.014 30.516 28.738 -0.392 0.000 1.223 137 Q HN 0.366 nan 8.270 nan 0.000 0.432 138 S N 1.746 116.991 115.700 -0.758 0.000 2.571 138 S HA 0.594 0.757 4.470 -7.178 0.000 0.284 138 S C -1.409 172.580 174.600 -1.018 0.000 1.128 138 S CA -0.632 57.246 58.200 -0.537 0.000 0.970 138 S CB 0.639 63.938 63.200 0.165 0.000 1.039 138 S HN 0.361 nan 8.310 nan 0.000 0.485 139 F N 1.849 121.620 119.950 -0.298 0.000 2.467 139 F HA 0.670 0.852 4.527 -7.241 0.000 0.336 139 F C 1.182 176.793 175.800 -0.315 0.000 1.123 139 F CA -0.053 57.734 58.000 -0.355 0.000 0.964 139 F CB 1.122 40.041 39.000 -0.134 0.000 1.136 139 F HN 0.894 nan 8.300 nan 0.000 0.447 140 G N 1.228 109.906 108.800 -0.202 0.000 2.582 140 G HA2 -0.213 -0.560 3.960 -7.178 0.000 0.288 140 G HA3 -0.213 -0.560 3.960 -7.178 0.000 0.288 140 G C -0.302 174.551 174.900 -0.079 0.000 1.247 140 G CA -0.377 44.730 45.100 0.011 0.000 0.972 140 G HN 1.141 nan 8.290 nan 0.000 0.557 141 V N 0.150 120.160 119.914 0.161 0.000 2.872 141 V HA 0.526 0.339 4.120 -7.178 0.000 0.307 141 V C -1.052 175.081 176.094 0.065 0.000 1.072 141 V CA -0.511 61.884 62.300 0.158 0.000 1.148 141 V CB 0.602 32.537 31.823 0.186 0.000 0.954 141 V HN 0.920 nan 8.190 nan 0.000 0.490 142 P HA 0.485 nan 4.420 nan 0.000 0.290 142 P C -1.541 175.721 177.300 -0.062 0.000 1.275 142 P CA -0.499 62.642 63.100 0.069 0.000 0.841 142 P CB 0.830 32.560 31.700 0.051 0.000 1.042 143 Y N 0.099 120.387 120.300 -0.021 0.000 2.352 143 Y HA 0.245 0.480 4.550 -7.191 0.000 0.326 143 Y C 1.400 177.215 175.900 -0.142 0.000 1.166 143 Y CA -0.448 57.543 58.100 -0.181 0.000 1.182 143 Y CB 0.505 38.897 38.460 -0.113 0.000 1.216 143 Y HN 0.281 nan 8.280 nan 0.000 0.474 144 N N 3.059 121.728 118.700 -0.052 0.000 2.329 144 N HA 0.032 0.465 4.740 -7.178 0.000 0.237 144 N C -2.534 172.970 175.510 -0.011 0.000 1.258 144 N CA -0.882 52.135 53.050 -0.055 0.000 0.866 144 N CB 0.053 38.471 38.487 -0.115 0.000 1.102 144 N HN 0.303 nan 8.380 nan 0.000 0.440 145 P HA 0.126 nan 4.420 nan 0.000 0.272 145 P C 0.129 177.409 177.300 -0.033 0.000 1.223 145 P CA 0.495 63.584 63.100 -0.019 0.000 0.784 145 P CB 0.150 31.837 31.700 -0.022 0.000 0.923 146 Q N -0.092 119.687 119.800 -0.034 0.000 2.450 146 Q HA -0.253 -0.220 4.340 -7.178 0.000 0.255 146 Q C 0.634 176.603 176.000 -0.051 0.000 1.003 146 Q CA 1.933 57.710 55.803 -0.043 0.000 1.097 146 Q CB -3.343 25.370 28.738 -0.041 0.000 1.544 146 Q HN 0.715 nan 8.270 nan 0.000 0.531 147 S N -2.817 112.855 115.700 -0.048 0.000 2.820 147 S HA 0.346 0.509 4.470 -7.178 0.000 0.265 147 S C 0.366 174.940 174.600 -0.044 0.000 1.043 147 S CA 0.701 58.874 58.200 -0.046 0.000 1.245 147 S CB 0.402 63.573 63.200 -0.048 0.000 1.187 147 S HN 1.366 nan 8.310 nan 0.000 0.673 148 Q N 2.063 121.802 119.800 -0.101 0.000 2.289 148 Q HA 0.487 0.521 4.340 -7.178 0.000 0.273 148 Q C 1.055 176.870 176.000 -0.309 0.000 1.029 148 Q CA 1.496 57.098 55.803 -0.335 0.000 0.896 148 Q CB -0.032 28.527 28.738 -0.297 0.000 1.182 148 Q HN 0.977 nan 8.270 nan 0.000 0.385 149 G N 2.644 111.201 108.800 -0.404 0.000 2.176 149 G HA2 -0.252 -0.598 3.960 -7.178 0.000 0.252 149 G HA3 -0.252 -0.598 3.960 -7.178 0.000 0.252 149 G C 0.444 175.294 174.900 -0.084 0.000 1.024 149 G CA 0.195 45.167 45.100 -0.213 0.000 0.755 149 G HN 0.584 nan 8.290 nan 0.000 0.507 150 V N -0.064 119.821 119.914 -0.048 0.000 2.307 150 V HA -0.226 -0.413 4.120 -7.178 0.000 0.245 150 V C 2.946 179.056 176.094 0.027 0.000 1.045 150 V CA 2.280 64.574 62.300 -0.010 0.000 1.024 150 V CB -0.635 31.176 31.823 -0.020 0.000 0.651 150 V HN 0.468 nan 8.190 nan 0.000 0.449 151 V N 0.018 119.960 119.914 0.046 0.000 2.255 151 V HA -0.303 -0.490 4.120 -7.178 0.000 0.247 151 V C 2.416 178.549 176.094 0.065 0.000 1.051 151 V CA 2.233 64.576 62.300 0.071 0.000 1.018 151 V CB -1.067 30.809 31.823 0.087 0.000 0.641 151 V HN 0.491 nan 8.190 nan 0.000 0.445 152 E N 0.988 121.213 120.200 0.043 0.000 2.097 152 E HA -0.217 -0.174 4.350 -7.178 0.000 0.196 152 E C 2.283 178.904 176.600 0.036 0.000 1.000 152 E CA 1.807 58.227 56.400 0.034 0.000 0.804 152 E CB -0.746 28.956 29.700 0.003 0.000 0.740 152 E HN 0.617 nan 8.360 nan 0.000 0.454 153 A N 0.608 123.449 122.820 0.035 0.000 1.883 153 A HA -0.218 -0.205 4.320 -7.178 0.000 0.217 153 A C 2.122 179.806 177.584 0.166 0.000 1.186 153 A CA 1.743 53.819 52.037 0.063 0.000 0.624 153 A CB -0.402 18.658 19.000 0.101 0.000 0.822 153 A HN 0.140 nan 8.150 nan 0.000 0.444 154 M N -0.012 119.694 119.600 0.177 0.000 2.159 154 M HA -0.137 0.037 4.480 -7.178 0.000 0.263 154 M C 1.720 178.089 176.300 0.116 0.000 1.063 154 M CA 1.217 56.624 55.300 0.180 0.000 1.110 154 M CB -1.623 31.036 32.600 0.098 0.000 1.374 154 M HN 0.417 nan 8.290 nan 0.000 0.411 155 N N 0.236 118.988 118.700 0.086 0.000 2.037 155 N HA -0.236 0.197 4.740 -7.178 0.000 0.196 155 N C 1.607 177.142 175.510 0.042 0.000 1.034 155 N CA 1.912 54.997 53.050 0.059 0.000 0.861 155 N CB -0.891 37.632 38.487 0.061 0.000 1.039 155 N HN 0.543 nan 8.380 nan 0.000 0.427 156 H N 0.432 119.460 119.070 -0.071 0.000 2.267 156 H HA -0.082 0.165 4.556 -7.181 0.000 0.297 156 H C 1.937 177.174 175.328 -0.151 0.000 1.080 156 H CA 2.013 57.971 56.048 -0.149 0.000 1.278 156 H CB -0.317 29.286 29.762 -0.265 0.000 1.365 156 H HN 0.355 nan 8.280 nan 0.000 0.489 157 H N -0.548 118.460 119.070 -0.104 0.000 2.387 157 H HA -0.120 0.128 4.556 -7.180 0.000 0.299 157 H C 2.413 177.652 175.328 -0.149 0.000 1.099 157 H CA 1.364 57.313 56.048 -0.164 0.000 1.315 157 H CB -0.398 29.334 29.762 -0.050 0.000 1.380 157 H HN 0.369 nan 8.280 nan 0.000 0.513 158 L N 1.523 122.758 121.223 0.020 0.000 2.046 158 L HA -0.130 -0.097 4.340 -7.178 0.000 0.208 158 L C 2.162 179.003 176.870 -0.047 0.000 1.077 158 L CA 1.682 56.517 54.840 -0.007 0.000 0.747 158 L CB -0.349 41.716 42.059 0.010 0.000 0.896 158 L HN -0.041 nan 8.230 nan 0.000 0.432 159 K N -0.650 119.702 120.400 -0.081 0.000 2.057 159 K HA -0.153 -0.139 4.320 -7.178 0.000 0.207 159 K C 1.962 178.486 176.600 -0.126 0.000 1.049 159 K CA 1.359 57.592 56.287 -0.090 0.000 0.931 159 K CB -0.229 32.220 32.500 -0.085 0.000 0.714 159 K HN 0.315 nan 8.250 nan 0.000 0.440 160 N N 0.918 119.492 118.700 -0.210 0.000 2.104 160 N HA -0.199 0.234 4.740 -7.178 0.000 0.190 160 N C 1.804 177.244 175.510 -0.117 0.000 1.024 160 N CA 1.251 54.189 53.050 -0.187 0.000 0.853 160 N CB -0.182 38.158 38.487 -0.245 0.000 1.008 160 N HN 0.143 nan 8.380 nan 0.000 0.424 161 Q N 0.818 120.567 119.800 -0.086 0.000 2.046 161 Q HA 0.093 0.127 4.340 -7.178 0.000 0.200 161 Q C 2.000 177.961 176.000 -0.065 0.000 0.975 161 Q CA 1.129 56.893 55.803 -0.065 0.000 0.836 161 Q CB -0.398 28.325 28.738 -0.025 0.000 0.896 161 Q HN 0.424 nan 8.270 nan 0.000 0.428 162 I N -0.055 120.487 120.570 -0.047 0.000 2.264 162 I HA -0.302 -0.439 4.170 -7.178 0.000 0.248 162 I C 2.412 178.499 176.117 -0.050 0.000 1.111 162 I CA 1.418 62.699 61.300 -0.032 0.000 1.382 162 I CB -0.513 37.474 38.000 -0.022 0.000 1.060 162 I HN 0.250 nan 8.210 nan 0.000 0.418 163 S N 0.847 116.505 115.700 -0.070 0.000 2.368 163 S HA -0.172 -0.009 4.470 -7.178 0.000 0.225 163 S C 2.174 176.710 174.600 -0.107 0.000 1.030 163 S CA 1.235 59.391 58.200 -0.073 0.000 0.999 163 S CB -0.159 62.997 63.200 -0.074 0.000 0.844 163 S HN 0.336 nan 8.310 nan 0.000 0.459 164 R N 0.761 121.152 120.500 -0.182 0.000 2.127 164 R HA -0.009 0.024 4.340 -7.178 0.000 0.238 164 R C 1.989 178.095 176.300 -0.323 0.000 1.134 164 R CA 1.683 57.558 56.100 -0.375 0.000 0.975 164 R CB -0.470 29.451 30.300 -0.632 0.000 0.865 164 R HN 0.708 nan 8.270 nan 0.000 0.447 165 I N -2.426 118.058 120.570 -0.144 0.000 3.936 165 I HA 0.235 0.099 4.170 -7.178 0.000 0.330 165 I C 1.520 177.639 176.117 0.002 0.000 1.509 165 I CA -0.361 60.933 61.300 -0.011 0.000 1.126 165 I CB 0.420 38.448 38.000 0.048 0.000 1.115 165 I HN -0.193 nan 8.210 nan 0.000 0.424 166 R N 3.494 123.983 120.500 -0.018 0.000 2.112 166 R HA -0.207 -0.174 4.340 -7.178 0.000 0.242 166 R C 1.510 177.813 176.300 0.005 0.000 1.137 166 R CA 2.538 58.633 56.100 -0.008 0.000 0.944 166 R CB -0.548 29.743 30.300 -0.014 0.000 0.857 166 R HN 0.812 nan 8.270 nan 0.000 0.435 167 E N -0.002 120.204 120.200 0.010 0.000 2.320 167 E HA 0.004 0.047 4.350 -7.178 0.000 0.189 167 E C 0.787 177.395 176.600 0.013 0.000 1.100 167 E CA -0.015 56.391 56.400 0.011 0.000 1.009 167 E CB 0.085 29.793 29.700 0.012 0.000 1.145 167 E HN 0.376 nan 8.360 nan 0.000 0.454 168 Q N 0.284 120.093 119.800 0.016 0.000 2.384 168 Q HA 0.262 0.295 4.340 -7.178 0.000 0.207 168 Q C 0.187 176.193 176.000 0.010 0.000 0.904 168 Q CA 0.421 56.231 55.803 0.012 0.000 0.933 168 Q CB 1.023 29.771 28.738 0.016 0.000 1.077 168 Q HN 0.402 nan 8.270 nan 0.000 0.522 169 A N -0.259 122.568 122.820 0.012 0.000 2.606 169 A HA 0.432 0.445 4.320 -7.178 0.000 0.293 169 A C -0.480 177.109 177.584 0.010 0.000 1.082 169 A CA -0.732 51.312 52.037 0.011 0.000 0.685 169 A CB 1.117 20.127 19.000 0.016 0.000 1.284 169 A HN -0.073 nan 8.150 nan 0.000 0.408 170 N N 0.333 119.038 118.700 0.008 0.000 2.178 170 N HA 0.008 0.441 4.740 -7.178 0.000 0.189 170 N C 1.076 176.591 175.510 0.008 0.000 1.048 170 N CA 1.950 55.004 53.050 0.007 0.000 0.855 170 N CB -0.584 37.906 38.487 0.006 0.000 1.028 170 N HN 0.921 nan 8.380 nan 0.000 0.441 171 T N -0.394 114.165 114.554 0.008 0.000 2.926 171 T HA 0.215 0.258 4.350 -7.178 0.000 0.307 171 T C 1.714 176.420 174.700 0.010 0.000 1.059 171 T CA -0.290 61.815 62.100 0.008 0.000 1.122 171 T CB 0.723 69.596 68.868 0.009 0.000 0.972 171 T HN 0.050 nan 8.240 nan 0.000 0.545 172 I N 0.979 121.554 120.570 0.008 0.000 2.439 172 I HA -0.087 -0.223 4.170 -7.178 0.000 0.251 172 I C 2.496 178.618 176.117 0.009 0.000 1.139 172 I CA 0.924 62.228 61.300 0.007 0.000 1.438 172 I CB -0.339 37.664 38.000 0.004 0.000 1.085 172 I HN 0.732 nan 8.210 nan 0.000 0.427 173 E N 0.562 120.767 120.200 0.008 0.000 2.086 173 E HA -0.231 -0.188 4.350 -7.178 0.000 0.200 173 E C 2.089 178.701 176.600 0.021 0.000 1.012 173 E CA 2.172 58.578 56.400 0.011 0.000 0.812 173 E CB -0.371 29.336 29.700 0.011 0.000 0.743 173 E HN 0.361 nan 8.360 nan 0.000 0.453 174 T N 0.119 114.686 114.554 0.021 0.000 2.809 174 T HA -0.050 -0.006 4.350 -7.178 0.000 0.260 174 T C 1.794 176.514 174.700 0.033 0.000 1.039 174 T CA 0.647 62.763 62.100 0.026 0.000 1.141 174 T CB -0.207 68.673 68.868 0.021 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.363 121.949 120.570 0.027 0.000 2.286 175 I HA -0.111 -0.248 4.170 -7.178 0.000 0.248 175 I C 2.270 178.410 176.117 0.039 0.000 1.115 175 I CA 0.845 62.164 61.300 0.031 0.000 1.392 175 I CB -0.463 37.549 38.000 0.020 0.000 1.065 175 I HN 0.026 nan 8.210 nan 0.000 0.418 176 V N 0.549 120.483 119.914 0.032 0.000 2.233 176 V HA -0.322 -0.509 4.120 -7.178 0.000 0.247 176 V C 2.503 178.634 176.094 0.062 0.000 1.050 176 V CA 2.207 64.528 62.300 0.036 0.000 1.010 176 V CB -0.742 31.094 31.823 0.022 0.000 0.637 176 V HN 0.375 nan 8.190 nan 0.000 0.444 177 L N -1.253 120.012 121.223 0.070 0.000 2.079 177 L HA -0.271 -0.238 4.340 -7.178 0.000 0.210 177 L C 2.519 179.462 176.870 0.122 0.000 1.081 177 L CA 1.793 56.691 54.840 0.097 0.000 0.752 177 L CB -0.551 41.559 42.059 0.085 0.000 0.896 177 L HN 0.346 nan 8.230 nan 0.000 0.433 178 M N -0.670 118.994 119.600 0.107 0.000 2.099 178 M HA -0.148 0.025 4.480 -7.178 0.000 0.262 178 M C 2.581 178.992 176.300 0.184 0.000 1.067 178 M CA 1.812 57.199 55.300 0.145 0.000 1.124 178 M CB -0.455 32.212 32.600 0.111 0.000 1.353 178 M HN 0.301 nan 8.290 nan 0.000 0.410 179 A N -0.076 122.816 122.820 0.120 0.000 1.908 179 A HA -0.128 -0.114 4.320 -7.178 0.000 0.218 179 A C 2.241 179.878 177.584 0.089 0.000 1.181 179 A CA 1.779 53.871 52.037 0.093 0.000 0.627 179 A CB -1.120 17.907 19.000 0.045 0.000 0.818 179 A HN 0.295 nan 8.150 nan 0.000 0.445 180 V N -0.314 119.654 119.914 0.090 0.000 2.332 180 V HA -0.327 -0.513 4.120 -7.178 0.000 0.248 180 V C 2.482 178.635 176.094 0.097 0.000 1.055 180 V CA 2.640 64.976 62.300 0.059 0.000 1.038 180 V CB -1.060 30.808 31.823 0.075 0.000 0.651 180 V HN 0.878 nan 8.190 nan 0.000 0.450 181 H N -0.456 118.680 119.070 0.110 0.000 2.319 181 H HA -0.226 0.023 4.556 -7.179 0.000 0.297 181 H C 2.262 177.700 175.328 0.183 0.000 1.097 181 H CA 2.560 58.720 56.048 0.187 0.000 1.285 181 H CB -0.563 29.271 29.762 0.121 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.342 119.693 119.300 0.085 0.000 2.413 182 C HA -0.155 -0.001 4.460 -7.178 0.000 0.276 182 C C 2.884 177.852 174.990 -0.037 0.000 1.236 182 C CA 1.319 60.352 59.018 0.026 0.000 1.735 182 C CB -0.984 26.843 27.740 0.145 0.000 2.031 182 C HN 0.651 nan 8.230 nan 0.000 0.474 183 M N 0.807 120.382 119.600 -0.042 0.000 2.296 183 M HA -0.082 0.091 4.480 -7.178 0.000 0.265 183 M C 1.470 177.663 176.300 -0.178 0.000 1.064 183 M CA 1.287 56.527 55.300 -0.099 0.000 1.109 183 M CB -0.521 32.017 32.600 -0.103 0.000 1.396 183 M HN 0.467 nan 8.290 nan 0.000 0.430 184 N N -0.619 117.946 118.700 -0.225 0.000 2.409 184 N HA 0.076 0.509 4.740 -7.178 0.000 0.174 184 N C 0.942 176.128 175.510 -0.539 0.000 1.037 184 N CA 1.009 53.812 53.050 -0.411 0.000 0.898 184 N CB 0.263 38.418 38.487 -0.554 0.000 1.010 184 N HN 0.272 nan 8.380 nan 0.000 0.445 185 F N 0.019 119.826 119.950 -0.238 0.000 2.789 185 F HA 0.322 0.542 4.527 -7.178 0.000 0.320 185 F C 1.345 177.010 175.800 -0.226 0.000 1.079 185 F CA 0.050 57.897 58.000 -0.256 0.000 1.205 185 F CB 0.745 39.477 39.000 -0.448 0.000 1.046 185 F HN -0.235 nan 8.300 nan 0.000 0.586 186 K N 1.045 121.413 120.400 -0.053 0.000 2.374 186 K HA 0.260 0.273 4.320 -7.178 0.000 0.202 186 K C 0.122 176.747 176.600 0.041 0.000 1.040 186 K CA 0.081 56.357 56.287 -0.017 0.000 1.085 186 K CB 0.578 33.064 32.500 -0.024 0.000 0.873 186 K HN 0.303 nan 8.250 nan 0.000 0.539 187 R N 0.379 120.890 120.500 0.019 0.000 2.750 187 R HA 0.587 0.621 4.340 -7.178 0.000 0.281 187 R C -0.766 175.570 176.300 0.060 0.000 0.972 187 R CA -0.926 55.209 56.100 0.058 0.000 0.912 187 R CB 2.007 32.337 30.300 0.050 0.000 1.187 187 R HN -0.108 nan 8.270 nan 0.000 0.464 188 R N 1.234 121.776 120.500 0.070 0.000 2.651 188 R HA 0.731 0.765 4.340 -7.178 0.000 0.278 188 R C -1.146 175.096 176.300 -0.097 0.000 1.010 188 R CA -0.161 55.929 56.100 -0.018 0.000 0.896 188 R CB 2.241 32.491 30.300 -0.083 0.000 1.211 188 R HN 0.963 nan 8.270 nan 0.000 0.456 189 G N 0.713 109.304 108.800 -0.348 0.000 2.399 189 G HA2 0.454 0.107 3.960 -7.178 0.000 0.256 189 G HA3 0.454 0.107 3.960 -7.178 0.000 0.256 189 G C 0.019 174.487 174.900 -0.719 0.000 1.236 189 G CA -0.068 44.706 45.100 -0.544 0.000 0.914 189 G HN 1.351 nan 8.290 nan 0.000 0.482 190 G N -0.484 107.913 108.800 -0.671 0.000 2.569 190 G HA2 -0.052 -0.399 3.960 -7.178 0.000 0.259 190 G HA3 -0.052 -0.399 3.960 -7.178 0.000 0.259 190 G C 1.514 176.297 174.900 -0.195 0.000 1.263 190 G CA 1.325 46.214 45.100 -0.352 0.000 0.928 190 G HN 2.117 nan 8.290 nan 0.000 0.572 191 I N -1.505 118.989 120.570 -0.127 0.000 2.068 191 I HA -0.031 -0.168 4.170 -7.178 0.000 0.238 191 I C 2.200 178.267 176.117 -0.083 0.000 1.046 191 I CA 2.804 64.053 61.300 -0.086 0.000 1.306 191 I CB -0.869 37.091 38.000 -0.066 0.000 1.023 191 I HN 0.993 nan 8.210 nan 0.000 0.399 192 G N -0.516 108.229 108.800 -0.091 0.000 3.337 192 G HA2 0.137 -0.210 3.960 -7.178 0.000 0.246 192 G HA3 0.137 -0.210 3.960 -7.178 0.000 0.246 192 G C -0.081 174.763 174.900 -0.092 0.000 1.131 192 G CA 0.266 45.321 45.100 -0.075 0.000 0.773 192 G HN 0.562 nan 8.290 nan 0.000 0.544 193 D N 0.191 120.514 120.400 -0.129 0.000 2.697 193 D HA -0.150 0.184 4.640 -7.178 0.000 0.238 193 D C 0.719 176.915 176.300 -0.173 0.000 1.152 193 D CA 0.986 54.895 54.000 -0.152 0.000 0.666 193 D CB -1.055 39.688 40.800 -0.095 0.000 1.037 193 D HN 0.633 nan 8.370 nan 0.000 0.423 194 M N -2.565 116.931 119.600 -0.174 0.000 2.761 194 M HA 0.592 0.765 4.480 -7.178 0.000 0.305 194 M C 0.536 176.760 176.300 -0.127 0.000 1.235 194 M CA -0.975 54.229 55.300 -0.160 0.000 0.850 194 M CB 1.657 34.185 32.600 -0.120 0.000 1.744 194 M HN -0.025 nan 8.290 nan 0.000 0.480 195 T N -2.527 111.957 114.554 -0.116 0.000 2.904 195 T HA 0.347 0.390 4.350 -7.178 0.000 0.290 195 T C -2.250 172.401 174.700 -0.081 0.000 1.018 195 T CA -1.469 60.577 62.100 -0.091 0.000 1.075 195 T CB 0.631 69.417 68.868 -0.136 0.000 0.986 195 T HN 0.446 nan 8.240 nan 0.000 0.523 196 P HA -0.171 nan 4.420 nan 0.000 0.217 196 P C 1.906 179.210 177.300 0.005 0.000 1.151 196 P CA 1.166 64.254 63.100 -0.020 0.000 0.849 196 P CB -0.057 31.604 31.700 -0.065 0.000 0.787 197 S N -0.632 115.004 115.700 -0.107 0.000 2.343 197 S HA -0.228 -0.065 4.470 -7.178 0.000 0.219 197 S C 1.860 176.362 174.600 -0.164 0.000 1.033 197 S CA 1.569 59.667 58.200 -0.170 0.000 1.014 197 S CB -0.864 61.951 63.200 -0.641 0.000 0.915 197 S HN 0.159 nan 8.310 nan 0.000 0.435 198 E N 0.459 120.577 120.200 -0.137 0.000 2.086 198 E HA -0.235 -0.191 4.350 -7.178 0.000 0.200 198 E C 2.475 179.019 176.600 -0.092 0.000 1.012 198 E CA 1.323 57.670 56.400 -0.087 0.000 0.812 198 E CB -0.226 29.427 29.700 -0.080 0.000 0.743 198 E HN 0.420 nan 8.360 nan 0.000 0.453 199 R N 0.406 120.849 120.500 -0.095 0.000 2.073 199 R HA -0.174 -0.141 4.340 -7.178 0.000 0.234 199 R C 2.506 178.733 176.300 -0.122 0.000 1.134 199 R CA 1.196 57.245 56.100 -0.085 0.000 0.952 199 R CB -0.307 29.959 30.300 -0.057 0.000 0.850 199 R HN 0.132 nan 8.270 nan 0.000 0.433 200 L N 0.933 122.032 121.223 -0.205 0.000 1.994 200 L HA -0.153 -0.120 4.340 -7.178 0.000 0.208 200 L C 1.991 178.678 176.870 -0.305 0.000 1.071 200 L CA 1.687 56.293 54.840 -0.389 0.000 0.745 200 L CB -0.533 41.049 42.059 -0.796 0.000 0.892 200 L HN 0.145 nan 8.230 nan 0.000 0.431 201 I N 0.314 120.750 120.570 -0.224 0.000 2.163 201 I HA -0.334 -0.470 4.170 -7.178 0.000 0.243 201 I C 2.375 178.456 176.117 -0.061 0.000 1.085 201 I CA 1.901 63.147 61.300 -0.090 0.000 1.347 201 I CB -0.693 37.291 38.000 -0.026 0.000 1.044 201 I HN 0.515 nan 8.210 nan 0.000 0.408 202 N N 0.208 118.868 118.700 -0.067 0.000 2.120 202 N HA -0.196 0.237 4.740 -7.178 0.000 0.188 202 N C 1.891 177.375 175.510 -0.043 0.000 1.024 202 N CA 1.607 54.630 53.050 -0.045 0.000 0.852 202 N CB -0.116 38.344 38.487 -0.045 0.000 1.003 202 N HN 0.241 nan 8.380 nan 0.000 0.424 203 M N -0.285 119.279 119.600 -0.059 0.000 2.159 203 M HA -0.091 0.083 4.480 -7.178 0.000 0.263 203 M C 1.881 178.163 176.300 -0.031 0.000 1.063 203 M CA 1.179 56.454 55.300 -0.042 0.000 1.110 203 M CB -0.265 32.314 32.600 -0.035 0.000 1.374 203 M HN 0.245 nan 8.290 nan 0.000 0.411 204 I N -0.168 120.375 120.570 -0.044 0.000 2.315 204 I HA -0.237 -0.374 4.170 -7.178 0.000 0.248 204 I C 2.048 178.166 176.117 0.002 0.000 1.117 204 I CA 1.362 62.657 61.300 -0.009 0.000 1.404 204 I CB -0.537 37.471 38.000 0.013 0.000 1.071 204 I HN 0.351 nan 8.210 nan 0.000 0.419 205 T N -1.421 113.130 114.554 -0.005 0.000 3.023 205 T HA -0.065 -0.022 4.350 -7.178 0.000 0.266 205 T C 1.508 176.206 174.700 -0.005 0.000 1.093 205 T CA 0.920 63.019 62.100 -0.002 0.000 1.129 205 T CB -0.394 68.472 68.868 -0.002 0.000 0.899 205 T HN 0.222 nan 8.240 nan 0.000 0.491 206 T N 2.105 116.654 114.554 -0.009 0.000 3.439 206 T HA 0.180 0.223 4.350 -7.178 0.000 0.251 206 T C 0.335 175.031 174.700 -0.007 0.000 1.108 206 T CA 0.358 62.452 62.100 -0.010 0.000 0.982 206 T CB -0.144 68.715 68.868 -0.015 0.000 1.024 206 T HN 0.282 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 0.043 4.350 -7.178 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440