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 1ivh_1_B DATA FIRST_RESID 6 DATA SEQUENCE VDDAINGLSE EQRQLRQTMA KFLQEHLAPK AQEIDRSNEF KNLREFWKQL DATA SEQUENCE GNLGVLGITA PVQYGGSGLG YLEHVLVMEE ISRASGAVGL SYGAHSNLCI DATA SEQUENCE NQLVRNGNEA QKEKYLPKLI SGEYIGALAM SEPNAGSDVV SMKLKAEKKG DATA SEQUENCE NHYILNGNKF WITNGPDADV LIVYAKTDLA AVPASRGITA FIVEKGMPGF DATA SEQUENCE STSKKLDKLG MRGSNTCELI FEDCKIPAAN ILGHENKGVY VLMSGLDLER DATA SEQUENCE LVLAGGPLGL MQAVLDHTIP YLHVREAFGQ KIGHFQLMQG KMADMYTRLM DATA SEQUENCE ACRQYVYNVA KACDEGHCTA KDCAGVILYS AECATQVALD GIQCFGGNGY DATA SEQUENCE INDFPMGRFL RDAKLYEIGA GTSEVRRLVI GRAFNAD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.130 176.094 0.060 0.000 1.182 6 V CA 0.000 62.326 62.300 0.044 0.000 1.235 6 V CB 0.000 31.841 31.823 0.031 0.000 1.184 7 D N 4.166 124.607 120.400 0.068 0.000 2.380 7 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 7 D C -0.739 175.613 176.300 0.088 0.000 1.154 7 D CA -0.156 53.896 54.000 0.087 0.000 0.859 7 D CB 1.235 42.092 40.800 0.094 0.000 1.045 7 D HN 0.661 nan 8.370 nan 0.000 0.495 8 D N 2.691 123.150 120.400 0.098 0.000 2.346 8 D HA 0.048 4.688 4.640 -0.000 0.000 0.267 8 D C -0.119 176.241 176.300 0.099 0.000 1.320 8 D CA -0.164 53.892 54.000 0.092 0.000 0.951 8 D CB 0.483 41.348 40.800 0.107 0.000 1.079 8 D HN 0.277 nan 8.370 nan 0.000 0.509 9 A N 4.983 127.857 122.820 0.089 0.000 3.077 9 A HA 0.107 4.427 4.320 -0.000 0.000 0.255 9 A C 1.489 179.126 177.584 0.089 0.000 1.728 9 A CA -0.329 51.769 52.037 0.101 0.000 1.383 9 A CB -0.690 18.358 19.000 0.080 0.000 1.097 9 A HN 0.775 nan 8.150 nan 0.000 0.634 10 I N -0.376 120.249 120.570 0.091 0.000 3.578 10 I HA -0.087 4.083 4.170 -0.000 0.000 0.295 10 I C 1.136 177.307 176.117 0.090 0.000 1.280 10 I CA 0.415 61.761 61.300 0.076 0.000 1.347 10 I CB -0.077 37.965 38.000 0.069 0.000 1.051 10 I HN 0.616 nan 8.210 nan 0.000 0.460 11 N N 1.355 120.134 118.700 0.131 0.000 2.609 11 N HA -0.019 4.721 4.740 -0.000 0.000 0.190 11 N C 1.099 176.730 175.510 0.202 0.000 1.157 11 N CA 0.600 53.776 53.050 0.210 0.000 0.918 11 N CB -0.036 38.693 38.487 0.404 0.000 0.978 11 N HN 0.427 nan 8.380 nan 0.000 0.448 12 G N 0.922 109.796 108.800 0.122 0.000 2.221 12 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 12 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 12 G C -0.111 174.827 174.900 0.064 0.000 1.041 12 G CA -0.179 44.973 45.100 0.087 0.000 0.807 12 G HN 0.227 nan 8.290 nan 0.000 0.502 13 L N 1.034 122.291 121.223 0.056 0.000 2.371 13 L HA 0.501 4.840 4.340 -0.000 0.000 0.272 13 L C 1.470 178.346 176.870 0.010 0.000 1.124 13 L CA -0.154 54.693 54.840 0.012 0.000 0.816 13 L CB 1.245 43.303 42.059 -0.003 0.000 1.129 13 L HN 0.468 nan 8.230 nan 0.000 0.448 14 S N 0.366 116.063 115.700 -0.004 0.000 2.624 14 S HA 0.059 4.529 4.470 -0.000 0.000 0.263 14 S C 0.817 175.416 174.600 -0.003 0.000 1.287 14 S CA -0.569 57.630 58.200 -0.001 0.000 0.990 14 S CB 1.564 64.760 63.200 -0.007 0.000 0.950 14 S HN 0.661 nan 8.310 nan 0.000 0.561 15 E N 0.966 121.165 120.200 -0.000 0.000 2.070 15 E HA -0.200 4.149 4.350 -0.000 0.000 0.197 15 E C 1.660 178.256 176.600 -0.007 0.000 1.004 15 E CA 2.043 58.443 56.400 -0.000 0.000 0.805 15 E CB -0.557 29.143 29.700 0.001 0.000 0.744 15 E HN 0.792 nan 8.360 nan 0.000 0.451 16 E N 0.120 120.312 120.200 -0.013 0.000 2.085 16 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 16 E C 2.207 178.791 176.600 -0.028 0.000 0.994 16 E CA 1.666 58.054 56.400 -0.021 0.000 0.801 16 E CB -0.163 29.523 29.700 -0.023 0.000 0.743 16 E HN 0.410 nan 8.360 nan 0.000 0.453 17 Q N -0.188 119.594 119.800 -0.031 0.000 2.172 17 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 17 Q C 2.141 178.122 176.000 -0.032 0.000 0.964 17 Q CA 0.907 56.684 55.803 -0.044 0.000 0.855 17 Q CB -0.005 28.696 28.738 -0.061 0.000 0.918 17 Q HN 0.150 nan 8.270 nan 0.000 0.444 18 R N 0.454 120.945 120.500 -0.015 0.000 2.096 18 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 18 R C 2.243 178.543 176.300 -0.001 0.000 1.127 18 R CA 1.381 57.482 56.100 0.001 0.000 0.968 18 R CB -0.094 30.213 30.300 0.011 0.000 0.861 18 R HN 0.323 nan 8.270 nan 0.000 0.440 19 Q N 0.306 120.102 119.800 -0.008 0.000 2.050 19 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 19 Q C 2.126 178.115 176.000 -0.018 0.000 0.980 19 Q CA 1.264 57.062 55.803 -0.009 0.000 0.840 19 Q CB -0.211 28.519 28.738 -0.014 0.000 0.898 19 Q HN 0.169 nan 8.270 nan 0.000 0.424 20 L N 1.192 122.396 121.223 -0.031 0.000 2.013 20 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 20 L C 2.331 179.180 176.870 -0.036 0.000 1.073 20 L CA 1.887 56.699 54.840 -0.047 0.000 0.753 20 L CB -0.513 41.510 42.059 -0.059 0.000 0.890 20 L HN 0.094 nan 8.230 nan 0.000 0.432 21 R N -1.214 119.274 120.500 -0.019 0.000 2.073 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 21 R C 2.345 178.655 176.300 0.017 0.000 1.134 21 R CA 1.748 57.850 56.100 0.002 0.000 0.952 21 R CB -0.233 30.079 30.300 0.019 0.000 0.850 21 R HN 0.402 nan 8.270 nan 0.000 0.433 22 Q N -0.117 119.693 119.800 0.017 0.000 2.045 22 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 22 Q C 2.013 178.034 176.000 0.035 0.000 0.991 22 Q CA 2.777 58.596 55.803 0.028 0.000 0.851 22 Q CB -0.590 28.161 28.738 0.021 0.000 0.911 22 Q HN 0.369 nan 8.270 nan 0.000 0.418 23 T N -0.012 114.553 114.554 0.017 0.000 2.665 23 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 23 T C 1.690 176.417 174.700 0.044 0.000 1.035 23 T CA 1.707 63.819 62.100 0.019 0.000 1.151 23 T CB -0.260 68.590 68.868 -0.030 0.000 0.862 23 T HN 0.135 nan 8.240 nan 0.000 0.438 24 M N 1.199 120.803 119.600 0.006 0.000 2.086 24 M HA 0.092 4.572 4.480 -0.000 0.000 0.261 24 M C 2.538 178.905 176.300 0.112 0.000 1.067 24 M CA 1.344 56.655 55.300 0.019 0.000 1.116 24 M CB -1.071 31.510 32.600 -0.033 0.000 1.348 24 M HN 0.291 nan 8.290 nan 0.000 0.407 25 A N -0.456 122.416 122.820 0.086 0.000 1.865 25 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 25 A C 2.228 179.880 177.584 0.113 0.000 1.191 25 A CA 2.121 54.215 52.037 0.095 0.000 0.623 25 A CB -0.695 18.348 19.000 0.071 0.000 0.826 25 A HN 0.493 nan 8.150 nan 0.000 0.444 26 K N -1.714 118.752 120.400 0.110 0.000 2.032 26 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 26 K C 1.843 178.526 176.600 0.139 0.000 1.048 26 K CA 1.710 58.057 56.287 0.101 0.000 0.927 26 K CB -0.382 32.172 32.500 0.090 0.000 0.712 26 K HN 0.501 nan 8.250 nan 0.000 0.441 27 F N 1.691 121.676 119.950 0.059 0.000 2.046 27 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 27 F C 1.863 177.764 175.800 0.167 0.000 1.123 27 F CA 1.326 59.402 58.000 0.128 0.000 1.199 27 F CB -0.216 38.831 39.000 0.077 0.000 0.972 27 F HN -0.088 nan 8.300 nan 0.000 0.474 28 L N 0.668 122.131 121.223 0.401 0.000 2.079 28 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 28 L C 2.461 179.400 176.870 0.114 0.000 1.081 28 L CA 1.872 56.891 54.840 0.298 0.000 0.752 28 L CB -1.716 40.507 42.059 0.273 0.000 0.896 28 L HN 0.449 nan 8.230 nan 0.000 0.433 29 Q N -0.109 119.734 119.800 0.071 0.000 2.170 29 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 29 Q C 1.741 177.709 176.000 -0.052 0.000 0.976 29 Q CA 1.720 57.536 55.803 0.023 0.000 0.858 29 Q CB 0.289 29.043 28.738 0.027 0.000 0.907 29 Q HN 0.617 nan 8.270 nan 0.000 0.433 30 E N -1.274 118.835 120.200 -0.153 0.000 2.127 30 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 30 E C 1.930 178.299 176.600 -0.385 0.000 0.964 30 E CA 0.368 56.581 56.400 -0.311 0.000 0.832 30 E CB 0.075 29.468 29.700 -0.512 0.000 0.790 30 E HN 0.439 nan 8.360 nan 0.000 0.465 31 H N -0.402 118.550 119.070 -0.197 0.000 2.525 31 H HA 0.097 4.653 4.556 -0.000 0.000 0.275 31 H C 1.648 176.997 175.328 0.036 0.000 0.984 31 H CA 0.740 56.710 56.048 -0.129 0.000 1.264 31 H CB 0.713 30.236 29.762 -0.397 0.000 1.432 31 H HN 0.091 nan 8.280 nan 0.000 0.549 32 L N -0.357 120.939 121.223 0.122 0.000 2.641 32 L HA 0.360 4.700 4.340 -0.000 0.000 0.207 32 L C 2.409 179.250 176.870 -0.049 0.000 1.049 32 L CA 1.014 55.844 54.840 -0.016 0.000 0.866 32 L CB -0.657 41.403 42.059 0.001 0.000 1.264 32 L HN 0.024 nan 8.230 nan 0.000 0.483 33 A N 1.597 124.423 122.820 0.010 0.000 1.884 33 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 33 A C -0.191 177.394 177.584 0.002 0.000 1.197 33 A CA 2.390 54.440 52.037 0.022 0.000 0.637 33 A CB -2.283 16.750 19.000 0.054 0.000 0.827 33 A HN 0.508 nan 8.150 nan 0.000 0.450 34 P HA -0.118 nan 4.420 nan 0.000 0.222 34 P C 0.707 177.992 177.300 -0.027 0.000 1.147 34 P CA 1.320 64.409 63.100 -0.019 0.000 0.790 34 P CB -0.078 31.605 31.700 -0.027 0.000 0.780 35 K N -0.583 119.794 120.400 -0.039 0.000 2.393 35 K HA 0.229 4.549 4.320 -0.000 0.000 0.193 35 K C 2.140 178.684 176.600 -0.093 0.000 1.026 35 K CA 0.399 56.658 56.287 -0.047 0.000 1.064 35 K CB -0.118 32.372 32.500 -0.017 0.000 0.833 35 K HN -0.033 nan 8.250 nan 0.000 0.521 36 A N 1.989 124.748 122.820 -0.103 0.000 1.873 36 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 36 A C 2.198 179.729 177.584 -0.089 0.000 1.193 36 A CA 1.720 53.690 52.037 -0.111 0.000 0.629 36 A CB -0.584 18.383 19.000 -0.055 0.000 0.826 36 A HN 0.375 nan 8.150 nan 0.000 0.447 37 Q N -0.952 118.806 119.800 -0.071 0.000 2.135 37 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 37 Q C 2.024 177.985 176.000 -0.066 0.000 0.981 37 Q CA 2.106 57.862 55.803 -0.078 0.000 0.856 37 Q CB -0.143 28.548 28.738 -0.077 0.000 0.902 37 Q HN 0.659 nan 8.270 nan 0.000 0.425 38 E N 0.702 120.870 120.200 -0.052 0.000 2.047 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 38 E C 1.868 178.451 176.600 -0.028 0.000 0.987 38 E CA 1.381 57.762 56.400 -0.033 0.000 0.799 38 E CB -0.394 29.298 29.700 -0.013 0.000 0.752 38 E HN 0.502 nan 8.360 nan 0.000 0.449 39 I N 0.793 121.335 120.570 -0.046 0.000 2.113 39 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 39 I C 2.246 178.340 176.117 -0.038 0.000 1.064 39 I CA 1.966 63.238 61.300 -0.047 0.000 1.320 39 I CB -0.474 37.430 38.000 -0.161 0.000 1.028 39 I HN 0.251 nan 8.210 nan 0.000 0.406 40 D N 0.740 121.106 120.400 -0.058 0.000 2.078 40 D HA -0.254 4.385 4.640 -0.000 0.000 0.193 40 D C 2.368 178.644 176.300 -0.041 0.000 0.990 40 D CA 1.481 55.450 54.000 -0.052 0.000 0.827 40 D CB -0.113 40.645 40.800 -0.071 0.000 0.975 40 D HN 0.068 nan 8.370 nan 0.000 0.451 41 R N -0.156 120.316 120.500 -0.046 0.000 2.117 41 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 41 R C 1.983 178.269 176.300 -0.024 0.000 1.143 41 R CA 1.921 57.998 56.100 -0.039 0.000 0.968 41 R CB -0.274 30.001 30.300 -0.042 0.000 0.863 41 R HN 0.346 nan 8.270 nan 0.000 0.444 42 S N -0.457 115.235 115.700 -0.014 0.000 2.528 42 S HA -0.016 4.454 4.470 -0.000 0.000 0.219 42 S C 0.557 175.158 174.600 0.002 0.000 0.985 42 S CA 0.396 58.595 58.200 -0.003 0.000 0.914 42 S CB -0.023 63.182 63.200 0.009 0.000 0.776 42 S HN 0.581 nan 8.310 nan 0.000 0.526 43 N N 1.838 120.538 118.700 -0.000 0.000 2.758 43 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 43 N C -0.575 174.948 175.510 0.022 0.000 1.076 43 N CA 1.248 54.301 53.050 0.005 0.000 0.696 43 N CB -1.477 37.010 38.487 -0.000 0.000 0.979 43 N HN 0.946 nan 8.380 nan 0.000 0.550 44 E N -0.042 120.183 120.200 0.041 0.000 2.478 44 E HA 0.210 4.560 4.350 -0.000 0.000 0.293 44 E C -1.847 174.848 176.600 0.160 0.000 1.011 44 E CA -0.747 55.700 56.400 0.078 0.000 0.834 44 E CB 0.176 29.904 29.700 0.048 0.000 1.226 44 E HN 0.026 nan 8.360 nan 0.000 0.419 45 F N 4.723 124.661 119.950 -0.020 0.000 2.303 45 F HA 0.436 4.963 4.527 -0.000 0.000 0.368 45 F C 0.628 176.423 175.800 -0.010 0.000 1.105 45 F CA -1.186 56.801 58.000 -0.021 0.000 1.153 45 F CB 0.925 39.916 39.000 -0.016 0.000 1.362 45 F HN 0.584 nan 8.300 nan 0.000 0.511 46 K N 2.421 122.904 120.400 0.139 0.000 2.147 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 46 K C 1.169 177.644 176.600 -0.208 0.000 1.049 46 K CA 1.295 57.563 56.287 -0.031 0.000 0.936 46 K CB 0.021 32.539 32.500 0.031 0.000 0.722 46 K HN 0.514 nan 8.250 nan 0.000 0.446 47 N N 0.608 119.033 118.700 -0.457 0.000 2.270 47 N HA -0.017 4.723 4.740 -0.000 0.000 0.198 47 N C 1.157 176.182 175.510 -0.809 0.000 1.117 47 N CA 0.017 52.768 53.050 -0.498 0.000 0.845 47 N CB 0.271 38.635 38.487 -0.205 0.000 0.980 47 N HN 0.015 nan 8.380 nan 0.000 0.486 48 L N 2.280 122.794 121.223 -1.181 0.000 2.012 48 L HA -0.320 4.020 4.340 -0.000 0.000 0.236 48 L C 2.265 179.068 176.870 -0.112 0.000 1.099 48 L CA 2.040 56.469 54.840 -0.685 0.000 0.821 48 L CB -0.439 41.392 42.059 -0.380 0.000 0.918 48 L HN 0.059 nan 8.230 nan 0.000 0.445 49 R N -0.386 120.049 120.500 -0.108 0.000 2.103 49 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 49 R C 2.205 178.579 176.300 0.124 0.000 1.142 49 R CA 1.851 57.967 56.100 0.025 0.000 0.960 49 R CB -0.999 29.295 30.300 -0.010 0.000 0.858 49 R HN 0.719 nan 8.270 nan 0.000 0.439 50 E N 0.084 120.327 120.200 0.071 0.000 2.051 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 50 E C 1.815 178.533 176.600 0.197 0.000 0.991 50 E CA 1.011 57.471 56.400 0.101 0.000 0.799 50 E CB -0.379 29.358 29.700 0.062 0.000 0.748 50 E HN 0.218 nan 8.360 nan 0.000 0.449 51 F N 0.182 120.197 119.950 0.109 0.000 2.126 51 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 51 F C 1.969 177.911 175.800 0.237 0.000 1.096 51 F CA 1.701 59.849 58.000 0.247 0.000 1.255 51 F CB -0.432 38.846 39.000 0.464 0.000 0.997 51 F HN 0.197 nan 8.300 nan 0.000 0.479 52 W N 1.020 122.377 121.300 0.095 0.000 2.342 52 W HA -0.232 4.428 4.660 -0.000 0.000 0.297 52 W C 2.236 178.696 176.519 -0.098 0.000 1.213 52 W CA 1.549 58.876 57.345 -0.030 0.000 1.251 52 W CB -0.285 29.171 29.460 -0.006 0.000 1.136 52 W HN 0.080 nan 8.180 nan 0.000 0.526 53 K N 0.000 120.464 120.400 0.107 0.000 2.155 53 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 53 K C 1.898 178.444 176.600 -0.090 0.000 1.052 53 K CA 1.083 57.379 56.287 0.014 0.000 0.948 53 K CB -0.305 32.219 32.500 0.042 0.000 0.728 53 K HN 0.303 nan 8.250 nan 0.000 0.448 54 Q N 0.462 120.182 119.800 -0.134 0.000 2.049 54 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 54 Q C 2.020 177.768 176.000 -0.420 0.000 0.971 54 Q CA 0.891 56.575 55.803 -0.197 0.000 0.833 54 Q CB -0.071 28.625 28.738 -0.069 0.000 0.896 54 Q HN 0.093 nan 8.270 nan 0.000 0.434 55 L N 0.339 121.215 121.223 -0.578 0.000 2.042 55 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 55 L C 2.278 178.877 176.870 -0.452 0.000 1.076 55 L CA 2.093 56.522 54.840 -0.686 0.000 0.749 55 L CB -1.207 40.324 42.059 -0.879 0.000 0.893 55 L HN 0.294 nan 8.230 nan 0.000 0.432 56 G N -1.326 107.284 108.800 -0.317 0.000 2.422 56 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 56 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 56 G C 1.499 176.302 174.900 -0.163 0.000 1.140 56 G CA 0.678 45.670 45.100 -0.181 0.000 0.775 56 G HN 0.505 nan 8.290 nan 0.000 0.545 57 N N 0.401 118.991 118.700 -0.183 0.000 2.142 57 N HA -0.033 4.706 4.740 -0.000 0.000 0.186 57 N C 2.180 177.577 175.510 -0.189 0.000 1.023 57 N CA 0.658 53.617 53.050 -0.152 0.000 0.852 57 N CB -0.145 38.263 38.487 -0.132 0.000 0.998 57 N HN 0.316 nan 8.380 nan 0.000 0.424 58 L N -0.079 120.968 121.223 -0.293 0.000 2.376 58 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 58 L C 1.477 178.206 176.870 -0.236 0.000 1.133 58 L CA 0.822 55.473 54.840 -0.314 0.000 0.816 58 L CB -0.280 41.470 42.059 -0.515 0.000 0.933 58 L HN 0.429 nan 8.230 nan 0.000 0.449 59 G N -0.367 108.308 108.800 -0.209 0.000 2.141 59 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.242 59 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.242 59 G C 0.768 175.575 174.900 -0.156 0.000 0.982 59 G CA 0.412 45.422 45.100 -0.150 0.000 0.662 59 G HN 0.284 nan 8.290 nan 0.000 0.527 60 V N -1.754 118.031 119.914 -0.215 0.000 3.541 60 V HA 0.411 4.531 4.120 -0.000 0.000 0.267 60 V C 2.360 178.418 176.094 -0.061 0.000 1.213 60 V CA 1.330 63.514 62.300 -0.193 0.000 1.149 60 V CB -0.336 31.299 31.823 -0.313 0.000 0.822 60 V HN 0.370 nan 8.190 nan 0.000 0.462 61 L N 1.404 122.593 121.223 -0.057 0.000 2.095 61 L HA 0.245 4.585 4.340 -0.000 0.000 0.204 61 L C 2.068 179.000 176.870 0.103 0.000 1.080 61 L CA 1.509 56.399 54.840 0.084 0.000 0.759 61 L CB -0.610 41.467 42.059 0.030 0.000 0.914 61 L HN 0.546 nan 8.230 nan 0.000 0.439 62 G N -0.723 108.101 108.800 0.039 0.000 4.294 62 G HA2 0.170 4.130 3.960 -0.000 0.000 0.301 62 G HA3 0.170 4.130 3.960 -0.000 0.000 0.301 62 G C 0.996 175.878 174.900 -0.030 0.000 1.321 62 G CA -0.359 44.761 45.100 0.034 0.000 1.190 62 G HN 0.184 nan 8.290 nan 0.000 0.600 63 I N 0.543 121.051 120.570 -0.104 0.000 2.264 63 I HA -0.144 4.025 4.170 -0.000 0.000 0.248 63 I C 2.382 178.427 176.117 -0.120 0.000 1.111 63 I CA 1.892 63.100 61.300 -0.153 0.000 1.382 63 I CB 0.444 38.278 38.000 -0.277 0.000 1.060 63 I HN 0.306 nan 8.210 nan 0.000 0.418 64 T N -1.509 112.991 114.554 -0.091 0.000 3.145 64 T HA 0.540 4.889 4.350 -0.000 0.000 0.255 64 T C 0.432 175.101 174.700 -0.050 0.000 1.039 64 T CA -0.025 62.011 62.100 -0.106 0.000 0.928 64 T CB -0.057 68.703 68.868 -0.181 0.000 1.029 64 T HN 0.272 nan 8.240 nan 0.000 0.554 65 A N 2.326 125.142 122.820 -0.006 0.000 2.293 65 A HA 0.716 5.036 4.320 -0.000 0.000 0.302 65 A C -2.732 174.890 177.584 0.063 0.000 1.119 65 A CA -2.128 49.936 52.037 0.044 0.000 0.823 65 A CB 0.254 19.295 19.000 0.068 0.000 1.097 65 A HN 0.184 nan 8.150 nan 0.000 0.491 66 P HA 0.108 nan 4.420 nan 0.000 0.264 66 P C 0.933 178.274 177.300 0.068 0.000 1.193 66 P CA -0.118 63.047 63.100 0.109 0.000 0.763 66 P CB 0.532 32.353 31.700 0.203 0.000 0.810 67 V N 3.116 123.030 119.914 -0.001 0.000 2.660 67 V HA -0.278 3.842 4.120 -0.000 0.000 0.257 67 V C 2.356 178.405 176.094 -0.075 0.000 1.088 67 V CA 1.824 64.108 62.300 -0.028 0.000 1.106 67 V CB -1.244 30.555 31.823 -0.040 0.000 0.686 67 V HN 0.683 nan 8.190 nan 0.000 0.481 68 Q N -0.462 119.243 119.800 -0.160 0.000 2.234 68 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 68 Q C 1.248 176.944 176.000 -0.506 0.000 0.980 68 Q CA 1.733 57.316 55.803 -0.368 0.000 0.869 68 Q CB 0.018 28.431 28.738 -0.541 0.000 0.912 68 Q HN 0.788 nan 8.270 nan 0.000 0.436 69 Y N -1.476 118.824 120.300 -0.001 0.000 2.681 69 Y HA 0.364 4.914 4.550 -0.000 0.000 0.267 69 Y C 1.027 176.927 175.900 -0.001 0.000 1.166 69 Y CA 0.114 58.217 58.100 0.004 0.000 1.209 69 Y CB 1.024 39.495 38.460 0.018 0.000 1.161 69 Y HN 0.183 nan 8.280 nan 0.000 0.534 70 G N -0.030 108.807 108.800 0.062 0.000 2.136 70 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 70 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 70 G C 0.589 175.510 174.900 0.036 0.000 0.989 70 G CA -0.060 45.060 45.100 0.034 0.000 0.682 70 G HN 0.748 nan 8.290 nan 0.000 0.522 71 G N -0.686 108.148 108.800 0.056 0.000 2.476 71 G HA2 0.564 4.524 3.960 -0.000 0.000 0.286 71 G HA3 0.564 4.524 3.960 -0.000 0.000 0.286 71 G C 1.030 175.928 174.900 -0.003 0.000 1.177 71 G CA 0.725 45.846 45.100 0.036 0.000 0.870 71 G HN 0.579 nan 8.290 nan 0.000 0.528 72 S N -0.190 115.493 115.700 -0.028 0.000 2.453 72 S HA 0.113 4.583 4.470 -0.000 0.000 0.231 72 S C 1.972 176.547 174.600 -0.043 0.000 1.005 72 S CA 0.987 59.159 58.200 -0.046 0.000 0.949 72 S CB -0.138 63.021 63.200 -0.069 0.000 0.774 72 S HN 1.943 nan 8.310 nan 0.000 0.510 73 G N 1.298 110.076 108.800 -0.037 0.000 2.221 73 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.265 73 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.265 73 G C 0.016 174.882 174.900 -0.057 0.000 1.041 73 G CA 0.360 45.437 45.100 -0.037 0.000 0.807 73 G HN 0.413 nan 8.290 nan 0.000 0.502 74 L N -0.984 120.192 121.223 -0.078 0.000 2.751 74 L HA 0.866 5.206 4.340 -0.000 0.000 0.241 74 L C 1.395 178.184 176.870 -0.136 0.000 1.146 74 L CA -0.577 54.209 54.840 -0.089 0.000 0.879 74 L CB 0.633 42.641 42.059 -0.086 0.000 1.687 74 L HN 0.256 nan 8.230 nan 0.000 0.527 75 G N -2.219 106.501 108.800 -0.135 0.000 2.932 75 G HA2 0.338 4.298 3.960 -0.000 0.000 0.283 75 G HA3 0.338 4.298 3.960 -0.000 0.000 0.283 75 G C -0.337 174.444 174.900 -0.197 0.000 1.336 75 G CA -0.278 44.694 45.100 -0.213 0.000 1.056 75 G HN 0.437 nan 8.290 nan 0.000 0.522 76 Y N -0.511 119.821 120.300 0.054 0.000 2.256 76 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 76 Y C 2.669 178.594 175.900 0.042 0.000 1.155 76 Y CA 1.071 59.206 58.100 0.059 0.000 1.203 76 Y CB -0.305 38.161 38.460 0.010 0.000 0.980 76 Y HN 0.319 nan 8.280 nan 0.000 0.530 77 L N 0.395 121.687 121.223 0.116 0.000 2.131 77 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 77 L C 1.820 178.657 176.870 -0.056 0.000 1.092 77 L CA 1.815 56.655 54.840 -0.001 0.000 0.759 77 L CB -0.472 41.559 42.059 -0.047 0.000 0.903 77 L HN 0.070 nan 8.230 nan 0.000 0.435 78 E N -1.474 118.714 120.200 -0.020 0.000 2.076 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 78 E C 2.122 178.749 176.600 0.046 0.000 0.979 78 E CA 1.283 57.664 56.400 -0.032 0.000 0.807 78 E CB -0.273 29.396 29.700 -0.052 0.000 0.761 78 E HN 0.670 nan 8.360 nan 0.000 0.454 79 H N -0.524 118.550 119.070 0.008 0.000 2.387 79 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 79 H C 1.804 177.202 175.328 0.117 0.000 1.099 79 H CA 1.229 57.325 56.048 0.079 0.000 1.315 79 H CB 0.245 30.055 29.762 0.080 0.000 1.380 79 H HN -0.005 nan 8.280 nan 0.000 0.513 80 V N 0.267 120.327 119.914 0.244 0.000 2.343 80 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 80 V C 2.355 178.539 176.094 0.149 0.000 1.051 80 V CA 1.364 63.767 62.300 0.172 0.000 1.036 80 V CB -0.488 31.413 31.823 0.130 0.000 0.654 80 V HN 0.315 nan 8.190 nan 0.000 0.451 81 L N -0.224 121.031 121.223 0.053 0.000 1.989 81 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 81 L C 2.422 179.333 176.870 0.068 0.000 1.071 81 L CA 1.897 56.749 54.840 0.020 0.000 0.749 81 L CB -0.820 41.198 42.059 -0.068 0.000 0.890 81 L HN 0.161 nan 8.230 nan 0.000 0.431 82 V N -1.090 118.869 119.914 0.075 0.000 2.343 82 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 82 V C 2.427 178.585 176.094 0.107 0.000 1.051 82 V CA 1.902 64.219 62.300 0.028 0.000 1.036 82 V CB -0.641 31.167 31.823 -0.025 0.000 0.654 82 V HN 0.518 nan 8.190 nan 0.000 0.451 83 M N 0.494 120.304 119.600 0.350 0.000 2.159 83 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 83 M C 2.080 178.512 176.300 0.221 0.000 1.063 83 M CA 2.099 57.651 55.300 0.421 0.000 1.110 83 M CB -0.580 32.253 32.600 0.388 0.000 1.374 83 M HN 0.459 nan 8.290 nan 0.000 0.411 84 E N -0.455 119.842 120.200 0.161 0.000 2.047 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 84 E C 1.720 178.377 176.600 0.095 0.000 0.987 84 E CA 1.399 57.869 56.400 0.116 0.000 0.799 84 E CB -0.101 29.680 29.700 0.135 0.000 0.752 84 E HN 0.513 nan 8.360 nan 0.000 0.449 85 E N 0.678 120.926 120.200 0.081 0.000 2.077 85 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 85 E C 2.252 178.893 176.600 0.068 0.000 0.989 85 E CA 0.879 57.317 56.400 0.064 0.000 0.800 85 E CB -0.228 29.498 29.700 0.043 0.000 0.746 85 E HN 0.479 nan 8.360 nan 0.000 0.452 86 I N 0.799 121.400 120.570 0.052 0.000 2.252 86 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 86 I C 2.235 178.422 176.117 0.116 0.000 1.102 86 I CA 0.779 62.122 61.300 0.073 0.000 1.385 86 I CB -0.213 37.784 38.000 -0.005 0.000 1.064 86 I HN -0.053 nan 8.210 nan 0.000 0.414 87 S N 0.327 116.108 115.700 0.135 0.000 2.399 87 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 87 S C 2.065 176.723 174.600 0.096 0.000 1.022 87 S CA 1.032 59.317 58.200 0.143 0.000 0.983 87 S CB -0.323 62.972 63.200 0.158 0.000 0.803 87 S HN 0.365 nan 8.310 nan 0.000 0.480 88 R N 1.091 121.631 120.500 0.068 0.000 2.081 88 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 88 R C 2.305 178.646 176.300 0.069 0.000 1.131 88 R CA 1.356 57.474 56.100 0.031 0.000 0.960 88 R CB -0.370 29.953 30.300 0.039 0.000 0.856 88 R HN 0.402 nan 8.270 nan 0.000 0.436 89 A N -0.603 122.271 122.820 0.090 0.000 1.874 89 A HA 0.024 4.343 4.320 -0.000 0.000 0.214 89 A C 0.912 178.542 177.584 0.077 0.000 1.189 89 A CA 1.165 53.258 52.037 0.093 0.000 0.615 89 A CB 0.064 19.122 19.000 0.096 0.000 0.830 89 A HN 0.289 nan 8.150 nan 0.000 0.443 90 S N -2.549 113.189 115.700 0.063 0.000 2.652 90 S HA 0.473 4.943 4.470 -0.000 0.000 0.273 90 S C 0.807 175.452 174.600 0.075 0.000 1.172 90 S CA 0.081 58.299 58.200 0.031 0.000 1.009 90 S CB 1.000 64.139 63.200 -0.101 0.000 1.094 90 S HN 0.634 nan 8.310 nan 0.000 0.471 91 G N 3.348 112.211 108.800 0.105 0.000 2.459 91 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.217 91 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.217 91 G C 1.634 176.602 174.900 0.113 0.000 1.183 91 G CA 1.145 46.326 45.100 0.134 0.000 0.776 91 G HN 1.057 nan 8.290 nan 0.000 0.552 92 A N 0.097 122.951 122.820 0.056 0.000 1.892 92 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 92 A C 2.591 180.246 177.584 0.118 0.000 1.188 92 A CA 2.196 54.265 52.037 0.054 0.000 0.631 92 A CB -0.769 18.234 19.000 0.006 0.000 0.822 92 A HN 0.352 nan 8.150 nan 0.000 0.447 93 V N -0.149 119.816 119.914 0.085 0.000 2.626 93 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 93 V C 2.706 179.018 176.094 0.363 0.000 1.067 93 V CA 1.606 64.035 62.300 0.215 0.000 1.081 93 V CB -1.379 30.447 31.823 0.004 0.000 0.686 93 V HN 0.626 nan 8.190 nan 0.000 0.468 94 G N 0.017 108.986 108.800 0.282 0.000 2.402 94 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 94 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 94 G C 1.555 176.701 174.900 0.410 0.000 1.162 94 G CA 1.030 46.344 45.100 0.356 0.000 0.777 94 G HN 0.438 nan 8.290 nan 0.000 0.539 95 L N 1.071 122.489 121.223 0.325 0.000 2.017 95 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 95 L C 2.963 180.017 176.870 0.306 0.000 1.073 95 L CA 2.256 57.265 54.840 0.282 0.000 0.745 95 L CB -0.646 41.507 42.059 0.155 0.000 0.894 95 L HN 0.163 nan 8.230 nan 0.000 0.432 96 S N -1.488 114.424 115.700 0.354 0.000 2.383 96 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 96 S C 1.851 176.849 174.600 0.664 0.000 1.030 96 S CA 1.576 60.029 58.200 0.423 0.000 1.002 96 S CB -0.653 62.797 63.200 0.416 0.000 0.829 96 S HN 0.657 nan 8.310 nan 0.000 0.467 97 Y N 2.340 122.999 120.300 0.599 0.000 2.200 97 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 97 Y C 2.300 178.457 175.900 0.429 0.000 1.137 97 Y CA 1.138 59.542 58.100 0.507 0.000 1.163 97 Y CB -1.061 37.547 38.460 0.245 0.000 0.988 97 Y HN 0.164 nan 8.280 nan 0.000 0.518 98 G N 0.202 109.092 108.800 0.150 0.000 2.421 98 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 98 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 98 G C 1.866 176.802 174.900 0.060 0.000 1.171 98 G CA 1.216 46.321 45.100 0.008 0.000 0.775 98 G HN 0.631 nan 8.290 nan 0.000 0.543 99 A N 0.419 123.340 122.820 0.167 0.000 1.883 99 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 99 A C 2.068 179.753 177.584 0.168 0.000 1.186 99 A CA 2.200 54.331 52.037 0.157 0.000 0.624 99 A CB -0.865 18.241 19.000 0.177 0.000 0.822 99 A HN 0.603 nan 8.150 nan 0.000 0.444 100 H N 0.557 119.742 119.070 0.192 0.000 2.261 100 H HA -0.115 4.440 4.556 -0.000 0.000 0.301 100 H C 2.548 177.967 175.328 0.151 0.000 1.067 100 H CA 2.832 59.026 56.048 0.244 0.000 1.297 100 H CB -0.087 30.001 29.762 0.543 0.000 1.377 100 H HN 0.536 nan 8.280 nan 0.000 0.492 101 S N -0.797 115.048 115.700 0.241 0.000 2.402 101 S HA -0.143 4.326 4.470 -0.000 0.000 0.229 101 S C 1.969 176.669 174.600 0.167 0.000 1.021 101 S CA 1.368 59.664 58.200 0.160 0.000 0.974 101 S CB -0.221 62.943 63.200 -0.060 0.000 0.800 101 S HN 0.566 nan 8.310 nan 0.000 0.484 102 N N 1.301 120.031 118.700 0.051 0.000 2.523 102 N HA 0.246 4.986 4.740 -0.000 0.000 0.209 102 N C 1.696 177.214 175.510 0.014 0.000 1.039 102 N CA 0.869 53.919 53.050 -0.001 0.000 1.002 102 N CB -0.582 37.807 38.487 -0.164 0.000 1.270 102 N HN 0.289 nan 8.380 nan 0.000 0.481 103 L N 0.129 121.360 121.223 0.013 0.000 2.043 103 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 103 L C 2.493 179.370 176.870 0.012 0.000 1.075 103 L CA 1.448 56.306 54.840 0.029 0.000 0.752 103 L CB -0.796 41.293 42.059 0.051 0.000 0.891 103 L HN 0.449 nan 8.230 nan 0.000 0.432 104 C N -0.240 119.052 119.300 -0.014 0.000 2.684 104 C HA 0.097 4.557 4.460 -0.000 0.000 0.283 104 C C 2.734 177.681 174.990 -0.073 0.000 1.346 104 C CA -0.155 58.825 59.018 -0.062 0.000 1.707 104 C CB -0.477 27.203 27.740 -0.100 0.000 2.137 104 C HN 0.350 nan 8.230 nan 0.000 0.544 105 I N 1.818 122.338 120.570 -0.083 0.000 2.099 105 I HA -0.210 3.959 4.170 -0.000 0.000 0.239 105 I C 2.352 178.466 176.117 -0.005 0.000 1.066 105 I CA 2.293 63.565 61.300 -0.048 0.000 1.324 105 I CB -0.737 37.253 38.000 -0.017 0.000 1.037 105 I HN 0.495 nan 8.210 nan 0.000 0.401 106 N N 0.579 119.303 118.700 0.039 0.000 2.149 106 N HA -0.265 4.475 4.740 -0.000 0.000 0.188 106 N C 1.809 177.345 175.510 0.043 0.000 1.019 106 N CA 1.437 54.528 53.050 0.069 0.000 0.857 106 N CB -0.105 38.462 38.487 0.133 0.000 0.997 106 N HN 0.210 nan 8.380 nan 0.000 0.426 107 Q N -0.145 119.666 119.800 0.017 0.000 2.167 107 Q HA 0.103 4.442 4.340 -0.000 0.000 0.202 107 Q C 1.912 177.890 176.000 -0.037 0.000 0.970 107 Q CA 0.970 56.775 55.803 0.002 0.000 0.855 107 Q CB -0.128 28.608 28.738 -0.003 0.000 0.911 107 Q HN 0.452 nan 8.270 nan 0.000 0.438 108 L N -0.699 120.487 121.223 -0.062 0.000 2.179 108 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 108 L C 2.148 178.967 176.870 -0.085 0.000 1.096 108 L CA 0.899 55.680 54.840 -0.098 0.000 0.779 108 L CB -0.316 41.672 42.059 -0.117 0.000 0.922 108 L HN 0.277 nan 8.230 nan 0.000 0.443 109 V N -2.779 117.105 119.914 -0.052 0.000 2.667 109 V HA -0.141 3.978 4.120 -0.000 0.000 0.252 109 V C 2.361 178.453 176.094 -0.003 0.000 1.065 109 V CA 1.125 63.404 62.300 -0.034 0.000 1.083 109 V CB -0.477 31.350 31.823 0.006 0.000 0.692 109 V HN 0.347 nan 8.190 nan 0.000 0.468 110 R N 0.843 121.346 120.500 0.005 0.000 2.066 110 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 110 R C 1.873 178.170 176.300 -0.005 0.000 1.122 110 R CA 1.924 58.035 56.100 0.019 0.000 0.974 110 R CB -0.224 30.100 30.300 0.040 0.000 0.871 110 R HN 0.651 nan 8.270 nan 0.000 0.435 111 N N -0.740 117.942 118.700 -0.031 0.000 2.220 111 N HA 0.086 4.826 4.740 -0.000 0.000 0.195 111 N C 0.214 175.664 175.510 -0.099 0.000 1.123 111 N CA -0.118 52.896 53.050 -0.060 0.000 0.874 111 N CB 1.105 39.555 38.487 -0.062 0.000 0.995 111 N HN 0.071 nan 8.380 nan 0.000 0.498 112 G N 0.785 109.529 108.800 -0.093 0.000 2.503 112 G HA2 0.135 4.095 3.960 -0.000 0.000 0.257 112 G HA3 0.135 4.095 3.960 -0.000 0.000 0.257 112 G C -0.173 174.684 174.900 -0.071 0.000 1.214 112 G CA -0.609 44.429 45.100 -0.103 0.000 0.839 112 G HN 0.333 nan 8.290 nan 0.000 0.559 113 N N 0.475 119.139 118.700 -0.060 0.000 2.413 113 N HA 0.135 4.875 4.740 -0.000 0.000 0.266 113 N C 0.442 175.958 175.510 0.010 0.000 1.238 113 N CA -0.723 52.312 53.050 -0.024 0.000 0.972 113 N CB 1.308 39.778 38.487 -0.028 0.000 1.210 113 N HN 0.346 nan 8.380 nan 0.000 0.547 114 E N 0.052 120.279 120.200 0.045 0.000 2.130 114 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 114 E C 1.903 178.557 176.600 0.090 0.000 0.998 114 E CA 1.483 57.941 56.400 0.097 0.000 0.806 114 E CB -0.634 29.126 29.700 0.100 0.000 0.738 114 E HN 0.725 nan 8.360 nan 0.000 0.459 115 A N 1.389 124.246 122.820 0.062 0.000 1.841 115 A HA -0.227 4.092 4.320 -0.000 0.000 0.214 115 A C 2.200 179.835 177.584 0.084 0.000 1.195 115 A CA 1.585 53.661 52.037 0.064 0.000 0.611 115 A CB -0.633 18.399 19.000 0.053 0.000 0.835 115 A HN 0.207 nan 8.150 nan 0.000 0.443 116 Q N -0.228 119.637 119.800 0.109 0.000 2.096 116 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 116 Q C 2.140 178.266 176.000 0.211 0.000 0.982 116 Q CA 1.868 57.815 55.803 0.239 0.000 0.850 116 Q CB -0.220 28.567 28.738 0.082 0.000 0.901 116 Q HN 0.617 nan 8.270 nan 0.000 0.422 117 K N 0.647 121.034 120.400 -0.023 0.000 2.057 117 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 117 K C 1.967 178.378 176.600 -0.315 0.000 1.049 117 K CA 1.269 57.380 56.287 -0.293 0.000 0.931 117 K CB -0.033 32.138 32.500 -0.548 0.000 0.714 117 K HN 0.275 nan 8.250 nan 0.000 0.440 118 E N 0.743 120.913 120.200 -0.049 0.000 2.106 118 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 118 E C 2.002 178.624 176.600 0.036 0.000 0.984 118 E CA 0.871 57.349 56.400 0.130 0.000 0.806 118 E CB 0.085 29.905 29.700 0.200 0.000 0.750 118 E HN 0.205 nan 8.360 nan 0.000 0.458 119 K N -0.167 120.214 120.400 -0.032 0.000 2.228 119 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 119 K C 1.063 177.461 176.600 -0.337 0.000 1.051 119 K CA 1.057 57.207 56.287 -0.228 0.000 0.960 119 K CB 0.228 32.490 32.500 -0.396 0.000 0.743 119 K HN 0.117 nan 8.250 nan 0.000 0.458 120 Y N -0.499 119.819 120.300 0.031 0.000 2.673 120 Y HA 0.140 4.690 4.550 -0.000 0.000 0.278 120 Y C 1.837 177.764 175.900 0.045 0.000 1.127 120 Y CA -0.300 57.849 58.100 0.082 0.000 1.261 120 Y CB -0.091 38.398 38.460 0.049 0.000 1.412 120 Y HN -0.176 nan 8.280 nan 0.000 0.496 121 L N 0.662 121.944 121.223 0.099 0.000 1.997 121 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 121 L C -0.635 176.280 176.870 0.076 0.000 1.074 121 L CA 1.875 56.724 54.840 0.014 0.000 0.763 121 L CB -1.607 40.321 42.059 -0.218 0.000 0.890 121 L HN 0.176 nan 8.230 nan 0.000 0.434 122 P HA -0.231 nan 4.420 nan 0.000 0.214 122 P C 1.283 178.599 177.300 0.025 0.000 1.169 122 P CA 1.628 64.772 63.100 0.073 0.000 0.908 122 P CB -0.029 31.703 31.700 0.054 0.000 0.791 123 K N -1.241 119.130 120.400 -0.048 0.000 2.283 123 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 123 K C 1.834 178.470 176.600 0.059 0.000 1.048 123 K CA 0.790 56.974 56.287 -0.173 0.000 0.948 123 K CB -0.456 31.591 32.500 -0.755 0.000 0.742 123 K HN 0.116 nan 8.250 nan 0.000 0.458 124 L N 0.663 122.007 121.223 0.201 0.000 2.131 124 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 124 L C 2.125 179.224 176.870 0.381 0.000 1.087 124 L CA 1.375 56.418 54.840 0.339 0.000 0.767 124 L CB -0.619 41.550 42.059 0.183 0.000 0.917 124 L HN 0.150 nan 8.230 nan 0.000 0.441 125 I N -0.220 120.477 120.570 0.212 0.000 2.394 125 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 125 I C 2.499 178.680 176.117 0.106 0.000 1.136 125 I CA 1.278 62.674 61.300 0.159 0.000 1.425 125 I CB -0.068 37.996 38.000 0.106 0.000 1.079 125 I HN 0.289 nan 8.210 nan 0.000 0.425 126 S N -0.143 115.609 115.700 0.087 0.000 2.446 126 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 126 S C 1.746 176.380 174.600 0.057 0.000 1.016 126 S CA 0.642 58.864 58.200 0.037 0.000 0.943 126 S CB 0.455 63.659 63.200 0.007 0.000 0.786 126 S HN 0.558 nan 8.310 nan 0.000 0.508 127 G N 0.944 109.836 108.800 0.154 0.000 2.201 127 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 127 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 127 G C 0.635 175.687 174.900 0.252 0.000 0.994 127 G CA 0.280 45.526 45.100 0.243 0.000 0.644 127 G HN 0.488 nan 8.290 nan 0.000 0.508 128 E N -0.865 119.417 120.200 0.137 0.000 2.085 128 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 128 E C 0.530 177.273 176.600 0.238 0.000 0.994 128 E CA 1.004 57.452 56.400 0.079 0.000 0.801 128 E CB 0.029 29.661 29.700 -0.113 0.000 0.743 128 E HN 0.521 nan 8.360 nan 0.000 0.453 129 Y N -0.319 120.095 120.300 0.191 0.000 2.453 129 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 129 Y C 0.346 176.426 175.900 0.299 0.000 1.186 129 Y CA -1.461 56.755 58.100 0.193 0.000 1.200 129 Y CB 0.849 39.420 38.460 0.186 0.000 1.247 129 Y HN -0.157 nan 8.280 nan 0.000 0.482 130 I N 1.319 122.105 120.570 0.361 0.000 2.433 130 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 130 I C 0.327 176.590 176.117 0.244 0.000 1.001 130 I CA -0.649 60.838 61.300 0.312 0.000 1.119 130 I CB 1.902 39.891 38.000 -0.020 0.000 1.289 130 I HN 0.674 nan 8.210 nan 0.000 0.438 131 G N 3.938 112.891 108.800 0.255 0.000 2.432 131 G HA2 0.829 4.789 3.960 -0.000 0.000 0.331 131 G HA3 0.829 4.789 3.960 -0.000 0.000 0.331 131 G C -1.235 173.701 174.900 0.060 0.000 1.170 131 G CA -0.424 44.688 45.100 0.020 0.000 0.943 131 G HN 0.774 nan 8.290 nan 0.000 0.483 132 A N 0.170 123.007 122.820 0.029 0.000 2.594 132 A HA 0.805 5.124 4.320 -0.000 0.000 0.291 132 A C -1.750 175.848 177.584 0.022 0.000 1.105 132 A CA -0.636 51.432 52.037 0.051 0.000 0.694 132 A CB 1.993 21.035 19.000 0.070 0.000 1.291 132 A HN 1.401 nan 8.150 nan 0.000 0.410 133 L N 0.723 121.976 121.223 0.050 0.000 2.406 133 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 133 L C -0.275 176.653 176.870 0.097 0.000 0.980 133 L CA -0.047 54.821 54.840 0.047 0.000 0.831 133 L CB 1.705 43.811 42.059 0.077 0.000 1.253 133 L HN 1.148 nan 8.230 nan 0.000 0.406 134 A N 6.122 128.994 122.820 0.087 0.000 2.304 134 A HA 0.678 4.998 4.320 -0.000 0.000 0.314 134 A C 0.098 177.824 177.584 0.237 0.000 1.187 134 A CA -0.188 51.937 52.037 0.146 0.000 0.810 134 A CB 0.984 20.059 19.000 0.126 0.000 1.183 134 A HN 1.019 nan 8.150 nan 0.000 0.487 135 M N 0.717 120.471 119.600 0.257 0.000 1.923 135 M HA 0.298 4.778 4.480 -0.000 0.000 0.249 135 M C 0.104 176.508 176.300 0.172 0.000 1.178 135 M CA 0.208 55.668 55.300 0.266 0.000 1.033 135 M CB 0.177 32.892 32.600 0.192 0.000 1.801 135 M HN 0.319 nan 8.290 nan 0.000 0.629 136 S N 2.189 118.004 115.700 0.191 0.000 2.576 136 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 136 S C -0.327 174.440 174.600 0.278 0.000 1.339 136 S CA -0.267 58.072 58.200 0.232 0.000 1.039 136 S CB 0.579 63.958 63.200 0.297 0.000 0.902 136 S HN 0.377 nan 8.310 nan 0.000 0.516 137 E N 1.167 121.533 120.200 0.276 0.000 2.433 137 E HA 0.252 4.602 4.350 -0.000 0.000 0.273 137 E C -2.216 174.538 176.600 0.256 0.000 0.950 137 E CA -2.170 54.370 56.400 0.233 0.000 0.796 137 E CB 1.002 30.779 29.700 0.128 0.000 1.330 137 E HN 0.157 nan 8.360 nan 0.000 0.455 138 P HA -0.086 nan 4.420 nan 0.000 0.221 138 P C -0.158 177.195 177.300 0.088 0.000 1.145 138 P CA 1.345 64.439 63.100 -0.011 0.000 0.795 138 P CB 0.125 31.629 31.700 -0.327 0.000 0.775 139 N N -1.321 117.423 118.700 0.073 0.000 2.497 139 N HA 0.437 5.177 4.740 -0.000 0.000 0.284 139 N C -0.618 174.937 175.510 0.075 0.000 1.459 139 N CA -0.149 52.941 53.050 0.067 0.000 0.899 139 N CB 0.848 39.352 38.487 0.028 0.000 1.316 139 N HN -0.075 nan 8.380 nan 0.000 0.500 140 A N -0.135 122.752 122.820 0.112 0.000 3.044 140 A HA 0.544 4.864 4.320 -0.000 0.000 0.289 140 A C 0.508 178.161 177.584 0.116 0.000 1.236 140 A CA -0.634 51.456 52.037 0.089 0.000 0.871 140 A CB -0.168 18.875 19.000 0.070 0.000 1.424 140 A HN 0.324 nan 8.150 nan 0.000 0.564 141 G N 0.319 109.180 108.800 0.102 0.000 2.651 141 G HA2 0.249 4.208 3.960 -0.000 0.000 0.226 141 G HA3 0.249 4.208 3.960 -0.000 0.000 0.226 141 G C 1.437 176.349 174.900 0.020 0.000 1.542 141 G CA 1.154 46.301 45.100 0.078 0.000 0.868 141 G HN 0.563 nan 8.290 nan 0.000 0.588 142 S N 0.637 116.338 115.700 0.001 0.000 2.383 142 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 142 S C 1.079 175.670 174.600 -0.014 0.000 1.026 142 S CA 0.948 59.139 58.200 -0.016 0.000 0.981 142 S CB -0.116 63.073 63.200 -0.017 0.000 0.818 142 S HN 0.396 nan 8.310 nan 0.000 0.472 143 D N 1.732 122.132 120.400 -0.001 0.000 2.713 143 D HA 0.179 4.819 4.640 -0.000 0.000 0.229 143 D C 0.817 177.115 176.300 -0.003 0.000 1.136 143 D CA -0.121 53.876 54.000 -0.005 0.000 1.010 143 D CB 0.175 40.977 40.800 0.004 0.000 1.084 143 D HN -0.027 nan 8.370 nan 0.000 0.495 144 V N 2.656 122.557 119.914 -0.021 0.000 2.626 144 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 144 V C 1.984 178.056 176.094 -0.037 0.000 1.067 144 V CA 1.308 63.592 62.300 -0.026 0.000 1.081 144 V CB 0.073 31.859 31.823 -0.062 0.000 0.686 144 V HN 0.400 nan 8.190 nan 0.000 0.468 145 V N 0.951 120.836 119.914 -0.048 0.000 2.867 145 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 145 V C 2.178 178.260 176.094 -0.019 0.000 1.099 145 V CA 1.782 64.055 62.300 -0.046 0.000 1.122 145 V CB -0.653 31.139 31.823 -0.052 0.000 0.708 145 V HN 0.800 nan 8.190 nan 0.000 0.490 146 S N 0.659 116.355 115.700 -0.007 0.000 2.763 146 S HA 0.230 4.699 4.470 -0.000 0.000 0.237 146 S C 0.643 175.252 174.600 0.015 0.000 0.966 146 S CA -0.509 57.694 58.200 0.005 0.000 1.017 146 S CB -0.840 62.365 63.200 0.008 0.000 0.780 146 S HN 0.652 nan 8.310 nan 0.000 0.476 147 M N 0.885 120.495 119.600 0.017 0.000 2.245 147 M HA 0.283 4.763 4.480 -0.000 0.000 0.344 147 M C 0.393 176.708 176.300 0.024 0.000 1.170 147 M CA 0.045 55.363 55.300 0.031 0.000 1.135 147 M CB 0.367 32.990 32.600 0.039 0.000 1.574 147 M HN 0.208 nan 8.290 nan 0.000 0.452 148 K N 3.213 123.626 120.400 0.023 0.000 2.537 148 K HA 0.371 4.691 4.320 -0.000 0.000 0.206 148 K C -0.440 176.162 176.600 0.004 0.000 1.041 148 K CA -0.360 55.935 56.287 0.014 0.000 1.090 148 K CB 0.213 32.720 32.500 0.012 0.000 0.833 148 K HN 0.833 nan 8.250 nan 0.000 0.493 149 L N 2.999 124.219 121.223 -0.006 0.000 2.407 149 L HA 0.149 4.489 4.340 -0.000 0.000 0.282 149 L C -0.123 176.711 176.870 -0.060 0.000 1.110 149 L CA -0.177 54.633 54.840 -0.049 0.000 0.863 149 L CB 0.531 42.524 42.059 -0.109 0.000 1.207 149 L HN 0.237 nan 8.230 nan 0.000 0.454 150 K N 4.246 124.618 120.400 -0.047 0.000 2.326 150 K HA 0.417 4.736 4.320 -0.000 0.000 0.275 150 K C -0.468 176.091 176.600 -0.068 0.000 1.018 150 K CA -0.186 56.084 56.287 -0.029 0.000 0.962 150 K CB 0.943 33.438 32.500 -0.008 0.000 0.953 150 K HN 0.679 nan 8.250 nan 0.000 0.475 151 A N 4.758 127.569 122.820 -0.016 0.000 2.893 151 A HA 0.215 4.534 4.320 -0.000 0.000 0.333 151 A C -1.246 176.428 177.584 0.150 0.000 1.152 151 A CA -0.754 51.277 52.037 -0.011 0.000 0.782 151 A CB 0.257 19.240 19.000 -0.028 0.000 1.108 151 A HN 0.827 nan 8.150 nan 0.000 0.469 152 E N 1.752 121.999 120.200 0.078 0.000 2.220 152 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 152 E C -0.017 176.581 176.600 -0.002 0.000 1.099 152 E CA 0.027 56.458 56.400 0.053 0.000 0.907 152 E CB 0.807 30.517 29.700 0.016 0.000 1.022 152 E HN 0.529 nan 8.360 nan 0.000 0.428 153 K N 3.940 124.280 120.400 -0.100 0.000 2.338 153 K HA 0.049 4.368 4.320 -0.000 0.000 0.290 153 K C -0.565 175.896 176.600 -0.231 0.000 1.069 153 K CA -0.060 55.965 56.287 -0.436 0.000 0.941 153 K CB 0.328 32.493 32.500 -0.557 0.000 1.023 153 K HN 0.301 nan 8.250 nan 0.000 0.477 154 K N 3.882 124.173 120.400 -0.182 0.000 2.478 154 K HA 0.210 4.530 4.320 -0.000 0.000 0.236 154 K C 0.185 176.760 176.600 -0.041 0.000 1.021 154 K CA -0.138 56.104 56.287 -0.075 0.000 1.010 154 K CB 1.363 33.846 32.500 -0.028 0.000 1.331 154 K HN 1.004 nan 8.250 nan 0.000 0.470 155 G N 2.918 111.683 108.800 -0.059 0.000 2.536 155 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.277 155 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.277 155 G C 0.204 175.069 174.900 -0.058 0.000 1.155 155 G CA -0.214 44.873 45.100 -0.022 0.000 0.960 155 G HN 0.555 nan 8.290 nan 0.000 0.544 156 N N 1.939 120.633 118.700 -0.011 0.000 2.376 156 N HA 0.291 5.031 4.740 -0.000 0.000 0.249 156 N C -0.007 175.331 175.510 -0.288 0.000 1.140 156 N CA 0.308 53.287 53.050 -0.119 0.000 0.870 156 N CB -0.143 38.270 38.487 -0.123 0.000 1.124 156 N HN 0.583 nan 8.380 nan 0.000 0.505 157 H N -1.035 118.009 119.070 -0.043 0.000 2.949 157 H HA 0.302 4.857 4.556 -0.000 0.000 0.356 157 H C -1.061 174.212 175.328 -0.092 0.000 1.212 157 H CA -0.359 55.719 56.048 0.050 0.000 1.136 157 H CB 1.421 31.207 29.762 0.041 0.000 1.869 157 H HN -0.072 nan 8.280 nan 0.000 0.556 158 Y N 0.478 120.868 120.300 0.150 0.000 2.442 158 Y HA 0.272 4.822 4.550 -0.000 0.000 0.344 158 Y C -0.195 175.683 175.900 -0.037 0.000 0.976 158 Y CA -0.903 57.218 58.100 0.036 0.000 1.040 158 Y CB 1.687 40.139 38.460 -0.013 0.000 1.228 158 Y HN 0.307 nan 8.280 nan 0.000 0.451 159 I N 5.125 125.741 120.570 0.077 0.000 2.330 159 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 159 I C -0.440 175.655 176.117 -0.036 0.000 1.025 159 I CA -0.740 60.572 61.300 0.020 0.000 1.197 159 I CB 0.289 38.298 38.000 0.015 0.000 1.358 159 I HN 0.464 nan 8.210 nan 0.000 0.467 160 L N 6.609 127.779 121.223 -0.089 0.000 2.326 160 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 160 L C 0.161 177.018 176.870 -0.021 0.000 1.092 160 L CA -0.266 54.467 54.840 -0.178 0.000 0.810 160 L CB 0.818 42.613 42.059 -0.440 0.000 1.153 160 L HN 0.555 nan 8.230 nan 0.000 0.439 161 N N 1.695 120.376 118.700 -0.031 0.000 2.287 161 N HA 0.684 5.423 4.740 -0.000 0.000 0.289 161 N C -0.256 175.279 175.510 0.042 0.000 1.066 161 N CA -0.018 53.061 53.050 0.048 0.000 0.841 161 N CB 2.811 41.314 38.487 0.028 0.000 1.599 161 N HN 0.873 nan 8.380 nan 0.000 0.476 162 G N 1.313 110.177 108.800 0.106 0.000 2.316 162 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.349 162 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.349 162 G C -1.813 173.201 174.900 0.191 0.000 1.274 162 G CA -0.824 44.332 45.100 0.093 0.000 1.018 162 G HN 0.755 nan 8.290 nan 0.000 0.486 163 N N -0.401 118.389 118.700 0.150 0.000 2.455 163 N HA 0.719 5.459 4.740 -0.000 0.000 0.278 163 N C -1.273 174.354 175.510 0.195 0.000 1.291 163 N CA -0.748 52.428 53.050 0.211 0.000 0.780 163 N CB 2.315 40.868 38.487 0.109 0.000 1.520 163 N HN 0.585 nan 8.380 nan 0.000 0.486 164 K N -0.126 120.429 120.400 0.259 0.000 2.340 164 K HA 0.619 4.939 4.320 -0.000 0.000 0.244 164 K C -1.362 175.432 176.600 0.323 0.000 0.973 164 K CA -0.449 55.992 56.287 0.257 0.000 0.828 164 K CB 1.450 34.112 32.500 0.269 0.000 1.226 164 K HN 0.562 nan 8.250 nan 0.000 0.437 165 F N -0.526 119.454 119.950 0.051 0.000 2.626 165 F HA 0.301 4.828 4.527 -0.000 0.000 0.311 165 F C -0.687 175.148 175.800 0.058 0.000 1.088 165 F CA -1.080 56.858 58.000 -0.103 0.000 0.949 165 F CB 1.028 39.847 39.000 -0.302 0.000 1.322 165 F HN 0.706 nan 8.300 nan 0.000 0.461 166 W N 3.501 124.529 121.300 -0.453 0.000 4.435 166 W HA -0.194 4.466 4.660 -0.000 0.000 0.351 166 W C -0.717 175.729 176.519 -0.122 0.000 1.319 166 W CA -0.401 56.753 57.345 -0.317 0.000 0.791 166 W CB -1.539 27.828 29.460 -0.155 0.000 2.419 166 W HN 0.079 nan 8.180 nan 0.000 1.406 167 I N 1.119 121.729 120.570 0.067 0.000 2.308 167 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 167 I C 1.271 177.432 176.117 0.074 0.000 1.078 167 I CA -0.072 61.288 61.300 0.099 0.000 1.292 167 I CB -0.247 37.820 38.000 0.112 0.000 1.423 167 I HN -0.163 nan 8.210 nan 0.000 0.493 168 T N 6.600 121.207 114.554 0.088 0.000 2.916 168 T HA 0.077 4.426 4.350 -0.000 0.000 0.303 168 T C 1.045 175.790 174.700 0.076 0.000 1.025 168 T CA 0.244 62.391 62.100 0.079 0.000 1.142 168 T CB -0.099 68.826 68.868 0.094 0.000 0.947 168 T HN 0.704 nan 8.240 nan 0.000 0.544 169 N N 0.687 119.419 118.700 0.053 0.000 2.800 169 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 169 N C 1.448 176.976 175.510 0.030 0.000 1.078 169 N CA 0.197 53.263 53.050 0.027 0.000 0.804 169 N CB -0.963 37.551 38.487 0.046 0.000 1.135 169 N HN 0.808 nan 8.380 nan 0.000 0.565 170 G N 1.791 110.615 108.800 0.040 0.000 2.459 170 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 170 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 170 G C -0.437 174.482 174.900 0.031 0.000 1.183 170 G CA 1.468 46.602 45.100 0.057 0.000 0.776 170 G HN 0.380 nan 8.290 nan 0.000 0.552 171 P HA 0.128 nan 4.420 nan 0.000 0.245 171 P C -0.066 177.199 177.300 -0.057 0.000 1.212 171 P CA 0.828 63.897 63.100 -0.051 0.000 0.774 171 P CB 0.448 32.114 31.700 -0.057 0.000 0.999 172 D N -0.476 119.898 120.400 -0.044 0.000 2.454 172 D HA 0.110 4.749 4.640 -0.000 0.000 0.219 172 D C 0.915 177.192 176.300 -0.038 0.000 1.081 172 D CA -0.003 53.959 54.000 -0.062 0.000 0.867 172 D CB 0.048 40.784 40.800 -0.106 0.000 1.054 172 D HN 0.051 nan 8.370 nan 0.000 0.500 173 A N 1.581 124.401 122.820 -0.001 0.000 2.520 173 A HA 0.056 4.375 4.320 -0.000 0.000 0.245 173 A C 0.769 178.357 177.584 0.006 0.000 1.072 173 A CA 0.240 52.292 52.037 0.026 0.000 0.761 173 A CB 0.363 19.400 19.000 0.060 0.000 1.004 173 A HN -0.059 nan 8.150 nan 0.000 0.499 174 D N 1.112 121.480 120.400 -0.054 0.000 2.366 174 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 174 D C -0.215 175.958 176.300 -0.212 0.000 1.022 174 D CA 0.868 54.749 54.000 -0.199 0.000 0.868 174 D CB 0.601 41.120 40.800 -0.468 0.000 0.953 174 D HN 0.253 nan 8.370 nan 0.000 0.514 175 V N 1.580 121.428 119.914 -0.111 0.000 2.686 175 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 175 V C -0.999 175.069 176.094 -0.043 0.000 1.065 175 V CA -0.697 61.566 62.300 -0.062 0.000 0.894 175 V CB 2.459 34.272 31.823 -0.016 0.000 1.004 175 V HN -0.108 nan 8.190 nan 0.000 0.424 176 L N 5.275 126.458 121.223 -0.067 0.000 2.422 176 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 176 L C -0.608 176.174 176.870 -0.147 0.000 0.984 176 L CA -0.206 54.589 54.840 -0.074 0.000 0.819 176 L CB 2.208 44.245 42.059 -0.036 0.000 1.330 176 L HN 0.437 nan 8.230 nan 0.000 0.410 177 I N 2.913 123.386 120.570 -0.163 0.000 2.337 177 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 177 I C -0.796 175.129 176.117 -0.320 0.000 1.041 177 I CA -0.582 60.556 61.300 -0.269 0.000 1.199 177 I CB 1.184 39.013 38.000 -0.285 0.000 1.370 177 I HN 0.201 nan 8.210 nan 0.000 0.470 178 V N 6.958 126.687 119.914 -0.307 0.000 2.435 178 V HA 0.313 4.433 4.120 -0.000 0.000 0.290 178 V C -0.672 175.254 176.094 -0.281 0.000 1.030 178 V CA -0.676 61.471 62.300 -0.255 0.000 0.881 178 V CB 1.450 33.127 31.823 -0.244 0.000 0.983 178 V HN 0.356 nan 8.190 nan 0.000 0.445 179 Y N 2.982 123.274 120.300 -0.014 0.000 2.341 179 Y HA 0.710 5.260 4.550 -0.000 0.000 0.340 179 Y C 0.495 176.394 175.900 -0.001 0.000 0.997 179 Y CA -0.244 57.862 58.100 0.011 0.000 1.149 179 Y CB 1.528 39.985 38.460 -0.006 0.000 1.171 179 Y HN 0.751 nan 8.280 nan 0.000 0.494 180 A N 3.094 126.037 122.820 0.205 0.000 2.423 180 A HA 0.702 5.022 4.320 -0.000 0.000 0.304 180 A C -0.929 176.736 177.584 0.135 0.000 1.104 180 A CA -1.190 50.899 52.037 0.087 0.000 0.757 180 A CB 1.256 20.205 19.000 -0.086 0.000 1.313 180 A HN 0.469 nan 8.150 nan 0.000 0.423 181 K N 2.146 122.589 120.400 0.071 0.000 2.219 181 K HA 0.195 4.514 4.320 -0.000 0.000 0.280 181 K C 1.025 177.685 176.600 0.099 0.000 1.104 181 K CA 0.453 56.785 56.287 0.075 0.000 0.925 181 K CB 0.359 32.885 32.500 0.044 0.000 1.261 181 K HN 0.855 nan 8.250 nan 0.000 0.445 182 T N -1.647 112.992 114.554 0.141 0.000 2.942 182 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 182 T C 0.608 175.386 174.700 0.131 0.000 1.062 182 T CA 0.493 62.705 62.100 0.186 0.000 1.139 182 T CB 0.157 69.166 68.868 0.235 0.000 0.883 182 T HN 0.269 nan 8.240 nan 0.000 0.468 183 D N 0.405 120.860 120.400 0.093 0.000 2.432 183 D HA 0.352 4.992 4.640 -0.000 0.000 0.265 183 D C 0.484 176.814 176.300 0.049 0.000 1.160 183 D CA -0.567 53.474 54.000 0.067 0.000 0.911 183 D CB 0.352 41.188 40.800 0.061 0.000 1.052 183 D HN 0.095 nan 8.370 nan 0.000 0.508 184 L N 1.791 123.040 121.223 0.043 0.000 2.622 184 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 184 L C 1.716 178.601 176.870 0.024 0.000 1.156 184 L CA 0.763 55.621 54.840 0.031 0.000 0.866 184 L CB 0.067 42.142 42.059 0.027 0.000 0.980 184 L HN 0.424 nan 8.230 nan 0.000 0.448 185 A N -0.590 122.246 122.820 0.025 0.000 2.594 185 A HA 0.620 4.940 4.320 -0.000 0.000 0.287 185 A C 0.930 178.525 177.584 0.019 0.000 1.227 185 A CA -0.101 51.948 52.037 0.020 0.000 0.952 185 A CB -0.124 18.887 19.000 0.018 0.000 1.161 185 A HN 0.135 nan 8.150 nan 0.000 0.524 186 A N 0.074 122.907 122.820 0.022 0.000 2.520 186 A HA 0.430 4.750 4.320 -0.000 0.000 0.245 186 A C 1.514 179.106 177.584 0.014 0.000 1.072 186 A CA 0.157 52.206 52.037 0.021 0.000 0.761 186 A CB 0.022 19.037 19.000 0.024 0.000 1.004 186 A HN 0.583 nan 8.150 nan 0.000 0.499 187 V N 3.350 123.272 119.914 0.013 0.000 2.217 187 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 187 V C -1.191 174.906 176.094 0.006 0.000 1.050 187 V CA 2.016 64.322 62.300 0.009 0.000 1.007 187 V CB -1.903 29.926 31.823 0.009 0.000 0.639 187 V HN 0.835 nan 8.190 nan 0.000 0.452 188 P HA 0.395 nan 4.420 nan 0.000 0.293 188 P C 0.283 177.582 177.300 -0.001 0.000 1.313 188 P CA 0.298 63.397 63.100 -0.001 0.000 0.787 188 P CB 1.287 32.985 31.700 -0.003 0.000 0.910 189 A N 3.340 126.158 122.820 -0.003 0.000 1.997 189 A HA -0.237 4.082 4.320 -0.000 0.000 0.221 189 A C 2.023 179.603 177.584 -0.005 0.000 1.172 189 A CA 2.389 54.425 52.037 -0.001 0.000 0.645 189 A CB -1.526 17.472 19.000 -0.004 0.000 0.813 189 A HN 0.588 nan 8.150 nan 0.000 0.454 190 S N -0.651 115.037 115.700 -0.019 0.000 2.500 190 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 190 S C 1.457 176.053 174.600 -0.007 0.000 0.989 190 S CA 0.810 58.990 58.200 -0.033 0.000 0.951 190 S CB -0.287 62.874 63.200 -0.065 0.000 0.759 190 S HN 0.603 nan 8.310 nan 0.000 0.523 191 R N 0.846 121.352 120.500 0.010 0.000 2.334 191 R HA 0.222 4.561 4.340 -0.000 0.000 0.220 191 R C 1.235 177.556 176.300 0.036 0.000 0.917 191 R CA 0.631 56.749 56.100 0.029 0.000 1.073 191 R CB -0.112 30.204 30.300 0.028 0.000 1.056 191 R HN 0.529 nan 8.270 nan 0.000 0.506 192 G N 0.685 109.505 108.800 0.033 0.000 3.774 192 G HA2 0.204 4.164 3.960 -0.000 0.000 0.287 192 G HA3 0.204 4.164 3.960 -0.000 0.000 0.287 192 G C -0.021 174.914 174.900 0.058 0.000 1.030 192 G CA -0.191 44.937 45.100 0.047 0.000 0.824 192 G HN 0.140 nan 8.290 nan 0.000 0.518 193 I N 0.822 121.423 120.570 0.052 0.000 2.474 193 I HA 0.653 4.823 4.170 -0.000 0.000 0.294 193 I C -1.064 175.091 176.117 0.063 0.000 1.005 193 I CA -0.363 60.979 61.300 0.070 0.000 1.113 193 I CB 2.276 40.306 38.000 0.051 0.000 1.289 193 I HN -0.100 nan 8.210 nan 0.000 0.436 194 T N 6.258 120.848 114.554 0.061 0.000 2.893 194 T HA 0.658 5.008 4.350 -0.000 0.000 0.293 194 T C -0.612 173.973 174.700 -0.192 0.000 1.027 194 T CA -0.511 61.497 62.100 -0.153 0.000 0.988 194 T CB 1.678 70.294 68.868 -0.420 0.000 1.043 194 T HN 0.687 nan 8.240 nan 0.000 0.461 195 A N 2.505 125.114 122.820 -0.351 0.000 2.292 195 A HA 0.834 5.154 4.320 -0.000 0.000 0.319 195 A C -1.125 176.079 177.584 -0.634 0.000 1.206 195 A CA -0.474 51.315 52.037 -0.413 0.000 0.835 195 A CB 0.027 18.784 19.000 -0.405 0.000 1.164 195 A HN 0.662 nan 8.150 nan 0.000 0.505 196 F N 0.999 120.726 119.950 -0.371 0.000 2.546 196 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 196 F C 0.084 175.693 175.800 -0.319 0.000 1.076 196 F CA -0.681 57.125 58.000 -0.324 0.000 0.928 196 F CB 1.910 40.722 39.000 -0.312 0.000 1.189 196 F HN 0.350 nan 8.300 nan 0.000 0.465 197 I N 3.961 124.472 120.570 -0.098 0.000 2.297 197 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 197 I C -0.331 175.730 176.117 -0.094 0.000 1.033 197 I CA -0.836 60.344 61.300 -0.200 0.000 1.253 197 I CB 0.863 38.622 38.000 -0.402 0.000 1.396 197 I HN 0.396 nan 8.210 nan 0.000 0.476 198 V N 3.493 123.349 119.914 -0.098 0.000 2.834 198 V HA 0.628 4.748 4.120 -0.000 0.000 0.313 198 V C -0.352 175.746 176.094 0.007 0.000 1.060 198 V CA -0.364 61.907 62.300 -0.048 0.000 0.989 198 V CB 1.837 33.563 31.823 -0.162 0.000 1.041 198 V HN 0.756 nan 8.190 nan 0.000 0.459 199 E N 1.592 121.856 120.200 0.107 0.000 2.299 199 E HA 0.426 4.776 4.350 -0.000 0.000 0.265 199 E C -1.214 175.517 176.600 0.218 0.000 0.911 199 E CA -1.059 55.416 56.400 0.124 0.000 0.789 199 E CB 2.387 32.156 29.700 0.114 0.000 1.246 199 E HN 0.757 nan 8.360 nan 0.000 0.427 200 K N 0.352 120.823 120.400 0.119 0.000 2.448 200 K HA 0.148 4.468 4.320 -0.000 0.000 0.278 200 K C 0.683 177.294 176.600 0.019 0.000 1.009 200 K CA 1.261 57.581 56.287 0.054 0.000 0.995 200 K CB 0.210 32.685 32.500 -0.041 0.000 0.917 200 K HN 0.781 nan 8.250 nan 0.000 0.481 201 G N 3.194 111.972 108.800 -0.036 0.000 2.213 201 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 201 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 201 G C 0.161 175.078 174.900 0.028 0.000 0.991 201 G CA -0.016 45.071 45.100 -0.023 0.000 0.629 201 G HN 0.567 nan 8.290 nan 0.000 0.517 202 M N 2.100 121.766 119.600 0.110 0.000 2.269 202 M HA 0.253 4.733 4.480 -0.000 0.000 0.350 202 M C -2.026 174.335 176.300 0.102 0.000 1.429 202 M CA -0.987 54.393 55.300 0.133 0.000 1.063 202 M CB 0.117 32.839 32.600 0.203 0.000 1.841 202 M HN -0.041 nan 8.290 nan 0.000 0.455 203 P HA 0.060 nan 4.420 nan 0.000 0.264 203 P C 0.738 178.075 177.300 0.062 0.000 1.193 203 P CA 0.789 63.911 63.100 0.037 0.000 0.763 203 P CB 0.661 32.376 31.700 0.025 0.000 0.810 204 G N 2.748 111.569 108.800 0.035 0.000 2.490 204 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 204 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 204 G C -0.120 174.806 174.900 0.044 0.000 1.151 204 G CA -0.352 44.781 45.100 0.054 0.000 0.684 204 G HN 0.555 nan 8.290 nan 0.000 0.518 205 F N 4.374 124.232 119.950 -0.154 0.000 2.471 205 F HA 0.647 5.174 4.527 -0.000 0.000 0.365 205 F C 0.565 176.190 175.800 -0.293 0.000 1.095 205 F CA -0.616 57.157 58.000 -0.378 0.000 1.174 205 F CB 0.761 39.537 39.000 -0.373 0.000 1.105 205 F HN 0.676 nan 8.300 nan 0.000 0.535 206 S N 3.573 118.977 115.700 -0.492 0.000 2.740 206 S HA 0.926 5.396 4.470 -0.000 0.000 0.300 206 S C -0.381 173.943 174.600 -0.461 0.000 1.147 206 S CA -0.281 57.594 58.200 -0.542 0.000 0.871 206 S CB 1.790 64.831 63.200 -0.266 0.000 1.173 206 S HN 0.786 nan 8.310 nan 0.000 0.510 207 T N -1.666 112.690 114.554 -0.330 0.000 2.888 207 T HA 0.814 5.163 4.350 -0.000 0.000 0.288 207 T C -0.134 174.503 174.700 -0.104 0.000 1.063 207 T CA -0.695 61.300 62.100 -0.174 0.000 1.010 207 T CB 1.286 70.050 68.868 -0.173 0.000 1.214 207 T HN 0.631 nan 8.240 nan 0.000 0.533 208 S N -0.432 115.238 115.700 -0.050 0.000 2.776 208 S HA 0.555 5.024 4.470 -0.000 0.000 0.306 208 S C -0.338 174.238 174.600 -0.040 0.000 1.114 208 S CA -0.997 57.183 58.200 -0.033 0.000 0.973 208 S CB 0.884 64.090 63.200 0.010 0.000 1.250 208 S HN 0.680 nan 8.310 nan 0.000 0.549 209 K N 2.119 122.500 120.400 -0.031 0.000 2.295 209 K HA 0.101 4.421 4.320 -0.000 0.000 0.270 209 K C 0.037 176.614 176.600 -0.038 0.000 1.011 209 K CA -0.096 56.171 56.287 -0.033 0.000 0.953 209 K CB 0.425 32.910 32.500 -0.024 0.000 0.956 209 K HN 0.597 nan 8.250 nan 0.000 0.477 210 K N 2.557 122.935 120.400 -0.038 0.000 2.336 210 K HA 0.093 4.412 4.320 -0.000 0.000 0.262 210 K C -0.016 176.558 176.600 -0.042 0.000 0.992 210 K CA -0.183 56.080 56.287 -0.041 0.000 0.927 210 K CB 0.273 32.758 32.500 -0.025 0.000 0.956 210 K HN 0.331 nan 8.250 nan 0.000 0.495 211 L N 0.759 121.952 121.223 -0.050 0.000 2.379 211 L HA 0.168 4.508 4.340 -0.000 0.000 0.269 211 L C 0.094 176.963 176.870 -0.003 0.000 1.084 211 L CA -0.761 54.057 54.840 -0.038 0.000 0.802 211 L CB 0.940 42.964 42.059 -0.058 0.000 1.175 211 L HN 0.728 nan 8.230 nan 0.000 0.448 212 D N 2.143 122.549 120.400 0.010 0.000 2.467 212 D HA 0.239 4.879 4.640 -0.000 0.000 0.220 212 D C -0.450 175.869 176.300 0.031 0.000 1.103 212 D CA -0.279 53.730 54.000 0.015 0.000 0.886 212 D CB 0.568 41.375 40.800 0.012 0.000 1.025 212 D HN 0.330 nan 8.370 nan 0.000 0.514 213 K N 1.859 122.277 120.400 0.029 0.000 2.132 213 K HA 0.268 4.588 4.320 -0.000 0.000 0.241 213 K C 1.050 177.655 176.600 0.010 0.000 1.000 213 K CA -0.813 55.494 56.287 0.035 0.000 0.911 213 K CB 1.659 34.180 32.500 0.034 0.000 1.093 213 K HN 0.111 nan 8.250 nan 0.000 0.460 214 L N 0.067 121.292 121.223 0.003 0.000 2.056 214 L HA 0.116 4.455 4.340 -0.000 0.000 0.207 214 L C 0.632 177.486 176.870 -0.027 0.000 1.078 214 L CA 1.895 56.727 54.840 -0.013 0.000 0.749 214 L CB -0.162 41.888 42.059 -0.015 0.000 0.901 214 L HN 0.730 nan 8.230 nan 0.000 0.433 215 G N -4.074 104.707 108.800 -0.032 0.000 2.921 215 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 215 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 215 G C -0.286 174.592 174.900 -0.037 0.000 1.370 215 G CA -0.215 44.862 45.100 -0.038 0.000 0.847 215 G HN -0.069 nan 8.290 nan 0.000 0.532 216 M N -0.806 118.772 119.600 -0.036 0.000 2.682 216 M HA -0.144 4.336 4.480 -0.000 0.000 0.196 216 M C 0.702 176.997 176.300 -0.009 0.000 0.542 216 M CA 0.186 55.471 55.300 -0.027 0.000 0.593 216 M CB -1.461 31.105 32.600 -0.055 0.000 2.183 216 M HN 0.594 nan 8.290 nan 0.000 0.663 217 R N -0.267 120.224 120.500 -0.014 0.000 2.489 217 R HA 0.429 4.769 4.340 -0.000 0.000 0.287 217 R C 1.518 177.816 176.300 -0.004 0.000 1.053 217 R CA 0.839 56.934 56.100 -0.008 0.000 1.036 217 R CB 0.054 30.343 30.300 -0.018 0.000 0.966 217 R HN 0.597 nan 8.270 nan 0.000 0.432 218 G N 1.236 110.046 108.800 0.016 0.000 2.352 218 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.204 218 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.204 218 G C 0.134 175.074 174.900 0.068 0.000 1.004 218 G CA -0.078 45.044 45.100 0.037 0.000 0.648 218 G HN 0.569 nan 8.290 nan 0.000 0.491 219 S N 1.776 117.508 115.700 0.053 0.000 2.411 219 S HA 0.515 4.985 4.470 -0.000 0.000 0.294 219 S C 0.083 174.711 174.600 0.046 0.000 1.115 219 S CA -0.576 57.667 58.200 0.071 0.000 1.071 219 S CB 0.101 63.345 63.200 0.074 0.000 0.967 219 S HN 0.320 nan 8.310 nan 0.000 0.488 220 N N 4.070 122.792 118.700 0.038 0.000 2.420 220 N HA 0.154 4.894 4.740 -0.000 0.000 0.262 220 N C -0.672 174.846 175.510 0.013 0.000 1.144 220 N CA 0.257 53.316 53.050 0.015 0.000 0.952 220 N CB 1.093 39.580 38.487 -0.001 0.000 1.081 220 N HN 0.474 nan 8.380 nan 0.000 0.480 221 T N 1.774 116.327 114.554 -0.001 0.000 2.792 221 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 221 T C 0.340 174.989 174.700 -0.085 0.000 0.990 221 T CA -0.626 61.464 62.100 -0.017 0.000 0.960 221 T CB 0.533 69.411 68.868 0.018 0.000 0.939 221 T HN 0.705 nan 8.240 nan 0.000 0.439 222 C N 1.633 120.872 119.300 -0.101 0.000 3.335 222 C HA 0.820 5.280 4.460 -0.000 0.000 0.356 222 C C -0.752 174.166 174.990 -0.120 0.000 1.570 222 C CA -1.098 57.845 59.018 -0.125 0.000 1.271 222 C CB 1.250 28.958 27.740 -0.053 0.000 1.873 222 C HN 0.925 nan 8.230 nan 0.000 0.439 223 E N 0.473 120.672 120.200 -0.001 0.000 2.216 223 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 223 E C -1.547 175.134 176.600 0.135 0.000 0.997 223 E CA -0.470 56.038 56.400 0.179 0.000 0.817 223 E CB 1.097 30.995 29.700 0.331 0.000 1.096 223 E HN 0.551 nan 8.360 nan 0.000 0.393 224 L N 5.020 126.359 121.223 0.193 0.000 2.307 224 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 224 L C -0.367 176.588 176.870 0.142 0.000 1.051 224 L CA -0.295 54.666 54.840 0.203 0.000 0.804 224 L CB 1.321 43.567 42.059 0.313 0.000 1.197 224 L HN 0.553 nan 8.230 nan 0.000 0.431 225 I N 3.395 123.961 120.570 -0.007 0.000 2.466 225 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 225 I C -1.186 174.842 176.117 -0.149 0.000 1.026 225 I CA -0.401 60.899 61.300 0.001 0.000 1.078 225 I CB 1.513 39.504 38.000 -0.014 0.000 1.249 225 I HN 0.299 nan 8.210 nan 0.000 0.429 226 F N 4.052 124.061 119.950 0.099 0.000 2.449 226 F HA 0.432 4.958 4.527 -0.000 0.000 0.342 226 F C 0.137 175.957 175.800 0.033 0.000 1.127 226 F CA -0.551 57.492 58.000 0.071 0.000 0.975 226 F CB 1.650 40.644 39.000 -0.009 0.000 1.146 226 F HN 0.346 nan 8.300 nan 0.000 0.444 227 E N 3.583 123.883 120.200 0.166 0.000 2.437 227 E HA 0.164 4.513 4.350 -0.000 0.000 0.238 227 E C -1.024 175.627 176.600 0.083 0.000 0.969 227 E CA -0.441 56.016 56.400 0.095 0.000 0.759 227 E CB 0.875 30.604 29.700 0.047 0.000 1.283 227 E HN 0.619 nan 8.360 nan 0.000 0.416 228 D N 0.727 121.174 120.400 0.078 0.000 2.811 228 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 228 D C -0.151 176.190 176.300 0.068 0.000 1.157 228 D CA 0.601 54.633 54.000 0.054 0.000 0.716 228 D CB -1.455 39.362 40.800 0.029 0.000 1.077 228 D HN 0.399 nan 8.370 nan 0.000 0.428 229 C N 1.692 121.065 119.300 0.122 0.000 2.663 229 C HA 0.089 4.548 4.460 -0.000 0.000 0.398 229 C C 1.071 176.118 174.990 0.095 0.000 1.356 229 C CA -0.374 58.735 59.018 0.151 0.000 1.629 229 C CB -0.653 27.281 27.740 0.323 0.000 2.402 229 C HN 0.136 nan 8.230 nan 0.000 0.598 230 K N 6.736 127.183 120.400 0.078 0.000 2.292 230 K HA 0.387 4.707 4.320 -0.000 0.000 0.290 230 K C -0.498 176.198 176.600 0.160 0.000 1.083 230 K CA -0.094 56.241 56.287 0.081 0.000 0.918 230 K CB 0.200 32.694 32.500 -0.010 0.000 1.089 230 K HN 0.751 nan 8.250 nan 0.000 0.473 231 I N 7.793 128.473 120.570 0.183 0.000 2.336 231 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 231 I C -1.912 174.407 176.117 0.337 0.000 0.991 231 I CA -2.657 58.767 61.300 0.206 0.000 1.227 231 I CB 1.611 39.636 38.000 0.042 0.000 1.366 231 I HN 0.494 nan 8.210 nan 0.000 0.466 232 P HA 0.033 nan 4.420 nan 0.000 0.271 232 P C 0.413 177.791 177.300 0.130 0.000 1.216 232 P CA -0.143 62.971 63.100 0.023 0.000 0.776 232 P CB 1.251 32.953 31.700 0.003 0.000 0.881 233 A N 3.691 126.581 122.820 0.116 0.000 2.084 233 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 233 A C 2.163 179.807 177.584 0.100 0.000 1.161 233 A CA 2.046 54.246 52.037 0.271 0.000 0.653 233 A CB -1.404 17.727 19.000 0.218 0.000 0.802 233 A HN 0.603 nan 8.150 nan 0.000 0.457 234 A N -0.418 122.428 122.820 0.044 0.000 2.119 234 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 234 A C 1.504 179.100 177.584 0.020 0.000 1.153 234 A CA 1.333 53.385 52.037 0.025 0.000 0.692 234 A CB -0.401 18.617 19.000 0.030 0.000 0.799 234 A HN 0.494 nan 8.150 nan 0.000 0.458 235 N N 0.104 118.829 118.700 0.040 0.000 2.383 235 N HA 0.126 4.866 4.740 -0.000 0.000 0.192 235 N C 0.370 175.821 175.510 -0.100 0.000 1.141 235 N CA 0.053 53.112 53.050 0.017 0.000 0.851 235 N CB -0.186 38.354 38.487 0.089 0.000 0.976 235 N HN 0.753 nan 8.380 nan 0.000 0.465 236 I N -1.498 118.948 120.570 -0.207 0.000 2.416 236 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 236 I C -0.135 175.761 176.117 -0.369 0.000 1.051 236 I CA -0.526 60.488 61.300 -0.476 0.000 1.375 236 I CB 0.817 38.379 38.000 -0.729 0.000 1.407 236 I HN -0.224 nan 8.210 nan 0.000 0.516 237 L N 8.135 129.126 121.223 -0.388 0.000 2.418 237 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 237 L C 1.225 177.924 176.870 -0.284 0.000 1.135 237 L CA 1.300 55.961 54.840 -0.297 0.000 0.870 237 L CB 0.296 42.188 42.059 -0.279 0.000 1.154 237 L HN 1.182 nan 8.230 nan 0.000 0.462 238 G N 3.898 112.521 108.800 -0.295 0.000 2.595 238 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.297 238 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.297 238 G C -0.082 174.442 174.900 -0.627 0.000 1.181 238 G CA -0.158 44.711 45.100 -0.386 0.000 0.963 238 G HN 0.676 nan 8.290 nan 0.000 0.541 239 H N 1.102 120.104 119.070 -0.113 0.000 2.865 239 H HA 0.547 5.103 4.556 -0.000 0.000 0.372 239 H C -0.078 175.169 175.328 -0.136 0.000 1.173 239 H CA -0.226 55.758 56.048 -0.107 0.000 1.147 239 H CB 1.635 31.356 29.762 -0.068 0.000 1.805 239 H HN 0.736 nan 8.280 nan 0.000 0.553 240 E N 0.787 120.998 120.200 0.018 0.000 2.384 240 E HA -0.053 4.297 4.350 -0.000 0.000 0.266 240 E C -0.183 176.428 176.600 0.018 0.000 1.012 240 E CA 0.297 56.673 56.400 -0.041 0.000 0.901 240 E CB 0.280 30.005 29.700 0.041 0.000 0.967 240 E HN 0.726 nan 8.360 nan 0.000 0.435 241 N N 2.224 120.928 118.700 0.007 0.000 2.946 241 N HA -0.240 4.500 4.740 -0.000 0.000 0.228 241 N C -0.300 175.247 175.510 0.061 0.000 0.873 241 N CA 1.650 54.725 53.050 0.042 0.000 1.029 241 N CB -0.529 37.989 38.487 0.051 0.000 1.047 241 N HN 0.477 nan 8.380 nan 0.000 0.612 242 K N 0.212 120.656 120.400 0.072 0.000 2.684 242 K HA 0.240 4.560 4.320 -0.000 0.000 0.215 242 K C 1.530 178.216 176.600 0.142 0.000 1.073 242 K CA 0.381 56.743 56.287 0.125 0.000 1.197 242 K CB 0.410 32.974 32.500 0.107 0.000 0.955 242 K HN 0.364 nan 8.250 nan 0.000 0.473 243 G N 0.422 109.281 108.800 0.097 0.000 2.426 243 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 243 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 243 G C 1.324 176.283 174.900 0.099 0.000 1.156 243 G CA 0.005 45.179 45.100 0.123 0.000 0.802 243 G HN 0.223 nan 8.290 nan 0.000 0.534 244 V N -0.120 119.810 119.914 0.026 0.000 2.527 244 V HA -0.247 3.873 4.120 -0.000 0.000 0.255 244 V C 2.289 178.304 176.094 -0.132 0.000 1.081 244 V CA 1.853 64.091 62.300 -0.104 0.000 1.092 244 V CB -0.498 31.252 31.823 -0.121 0.000 0.673 244 V HN 0.476 nan 8.190 nan 0.000 0.470 245 Y N 0.256 120.534 120.300 -0.036 0.000 2.163 245 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 245 Y C 2.509 178.400 175.900 -0.016 0.000 1.136 245 Y CA 2.439 60.525 58.100 -0.024 0.000 1.147 245 Y CB -0.480 37.978 38.460 -0.002 0.000 0.987 245 Y HN 0.316 nan 8.280 nan 0.000 0.509 246 V N -1.698 118.337 119.914 0.202 0.000 2.427 246 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 246 V C 2.196 178.356 176.094 0.111 0.000 1.051 246 V CA 1.555 63.950 62.300 0.158 0.000 1.048 246 V CB -1.136 30.787 31.823 0.167 0.000 0.666 246 V HN 0.356 nan 8.190 nan 0.000 0.456 247 L N 0.126 121.343 121.223 -0.010 0.000 1.970 247 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 247 L C 2.535 179.302 176.870 -0.172 0.000 1.071 247 L CA 2.675 57.333 54.840 -0.304 0.000 0.751 247 L CB -1.186 40.442 42.059 -0.719 0.000 0.889 247 L HN 0.268 nan 8.230 nan 0.000 0.432 248 M N 0.146 119.648 119.600 -0.164 0.000 2.067 248 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 248 M C 2.505 178.757 176.300 -0.079 0.000 1.069 248 M CA 1.998 57.211 55.300 -0.145 0.000 1.117 248 M CB -1.740 30.733 32.600 -0.212 0.000 1.334 248 M HN 0.587 nan 8.290 nan 0.000 0.407 249 S N -0.042 115.646 115.700 -0.019 0.000 2.382 249 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 249 S C 2.114 176.703 174.600 -0.017 0.000 1.027 249 S CA 1.397 59.601 58.200 0.007 0.000 0.991 249 S CB -1.468 61.774 63.200 0.071 0.000 0.823 249 S HN 0.549 nan 8.310 nan 0.000 0.469 250 G N 1.059 109.859 108.800 0.000 0.000 2.471 250 G HA2 0.012 3.972 3.960 -0.000 0.000 0.219 250 G HA3 0.012 3.972 3.960 -0.000 0.000 0.219 250 G C 1.276 176.156 174.900 -0.032 0.000 1.125 250 G CA 0.512 45.613 45.100 0.002 0.000 0.775 250 G HN 0.417 nan 8.290 nan 0.000 0.548 251 L N 0.914 122.105 121.223 -0.052 0.000 2.156 251 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 251 L C 2.116 178.934 176.870 -0.086 0.000 1.095 251 L CA 1.290 56.090 54.840 -0.066 0.000 0.770 251 L CB -0.279 41.730 42.059 -0.082 0.000 0.914 251 L HN 0.105 nan 8.230 nan 0.000 0.439 252 D N -0.759 119.581 120.400 -0.101 0.000 2.091 252 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 252 D C 2.313 178.508 176.300 -0.174 0.000 0.980 252 D CA 1.193 55.114 54.000 -0.131 0.000 0.831 252 D CB -0.275 40.447 40.800 -0.131 0.000 0.987 252 D HN 0.254 nan 8.370 nan 0.000 0.460 253 L N 0.895 121.997 121.223 -0.201 0.000 2.131 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 253 L C 2.499 179.246 176.870 -0.205 0.000 1.092 253 L CA 1.073 55.733 54.840 -0.299 0.000 0.759 253 L CB -0.450 41.431 42.059 -0.298 0.000 0.903 253 L HN 0.073 nan 8.230 nan 0.000 0.435 254 E N 0.798 120.924 120.200 -0.125 0.000 2.031 254 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 254 E C 2.361 178.906 176.600 -0.091 0.000 0.994 254 E CA 1.241 57.591 56.400 -0.084 0.000 0.800 254 E CB 0.033 29.708 29.700 -0.040 0.000 0.752 254 E HN 0.377 nan 8.360 nan 0.000 0.447 255 R N 0.058 120.500 120.500 -0.098 0.000 2.120 255 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 255 R C 2.550 178.768 176.300 -0.136 0.000 1.123 255 R CA 1.014 57.055 56.100 -0.099 0.000 0.975 255 R CB -0.440 29.804 30.300 -0.094 0.000 0.866 255 R HN 0.270 nan 8.270 nan 0.000 0.446 256 L N 0.712 121.834 121.223 -0.168 0.000 1.988 256 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 256 L C 2.130 178.917 176.870 -0.138 0.000 1.071 256 L CA 1.633 56.364 54.840 -0.181 0.000 0.744 256 L CB -0.523 41.386 42.059 -0.250 0.000 0.893 256 L HN -0.146 nan 8.230 nan 0.000 0.433 257 V N -0.399 119.429 119.914 -0.144 0.000 2.307 257 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 257 V C 2.495 178.530 176.094 -0.097 0.000 1.045 257 V CA 1.503 63.731 62.300 -0.120 0.000 1.024 257 V CB -0.643 31.034 31.823 -0.243 0.000 0.651 257 V HN 0.376 nan 8.190 nan 0.000 0.449 258 L N 0.597 121.756 121.223 -0.106 0.000 2.549 258 L HA -0.039 4.301 4.340 -0.000 0.000 0.230 258 L C 2.401 179.103 176.870 -0.280 0.000 1.162 258 L CA 1.584 56.353 54.840 -0.117 0.000 0.834 258 L CB -1.192 40.856 42.059 -0.019 0.000 0.947 258 L HN 0.292 nan 8.230 nan 0.000 0.452 259 A N -0.485 122.213 122.820 -0.203 0.000 2.070 259 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 259 A C 2.452 179.920 177.584 -0.193 0.000 1.159 259 A CA 1.333 53.239 52.037 -0.218 0.000 0.656 259 A CB -1.004 17.903 19.000 -0.155 0.000 0.800 259 A HN 0.424 nan 8.150 nan 0.000 0.453 260 G N -0.278 108.458 108.800 -0.108 0.000 2.432 260 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 260 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 260 G C 1.488 176.342 174.900 -0.077 0.000 1.135 260 G CA 1.229 46.318 45.100 -0.018 0.000 0.767 260 G HN 0.657 nan 8.290 nan 0.000 0.550 261 G N 1.740 110.402 108.800 -0.229 0.000 2.545 261 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 261 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 261 G C 0.061 174.854 174.900 -0.179 0.000 1.218 261 G CA 1.300 46.266 45.100 -0.224 0.000 0.787 261 G HN 0.403 nan 8.290 nan 0.000 0.571 262 P HA -0.048 nan 4.420 nan 0.000 0.218 262 P C 1.929 179.181 177.300 -0.080 0.000 1.148 262 P CA 0.502 63.526 63.100 -0.126 0.000 0.822 262 P CB -0.018 31.585 31.700 -0.163 0.000 0.784 263 L N -0.745 120.426 121.223 -0.087 0.000 2.027 263 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 263 L C 2.512 179.365 176.870 -0.029 0.000 1.074 263 L CA 2.271 57.081 54.840 -0.050 0.000 0.745 263 L CB -1.805 40.241 42.059 -0.022 0.000 0.898 263 L HN -0.009 nan 8.230 nan 0.000 0.433 264 G N -1.245 107.550 108.800 -0.009 0.000 2.408 264 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 264 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 264 G C 1.674 176.532 174.900 -0.070 0.000 1.150 264 G CA 0.684 45.782 45.100 -0.004 0.000 0.776 264 G HN 0.328 nan 8.290 nan 0.000 0.542 265 L N -0.272 120.912 121.223 -0.065 0.000 2.056 265 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 265 L C 3.054 179.775 176.870 -0.249 0.000 1.078 265 L CA 0.888 55.638 54.840 -0.149 0.000 0.749 265 L CB -0.245 41.812 42.059 -0.002 0.000 0.901 265 L HN 0.212 nan 8.230 nan 0.000 0.433 266 M N -1.085 118.434 119.600 -0.136 0.000 2.229 266 M HA -0.204 4.275 4.480 -0.000 0.000 0.264 266 M C 2.288 178.516 176.300 -0.119 0.000 1.063 266 M CA 1.341 56.572 55.300 -0.115 0.000 1.114 266 M CB -0.153 32.408 32.600 -0.064 0.000 1.387 266 M HN 0.196 nan 8.290 nan 0.000 0.420 267 Q N 0.805 120.541 119.800 -0.107 0.000 2.046 267 Q HA -0.063 4.276 4.340 -0.000 0.000 0.200 267 Q C 1.954 177.877 176.000 -0.129 0.000 0.975 267 Q CA 2.372 58.138 55.803 -0.063 0.000 0.836 267 Q CB -0.410 28.317 28.738 -0.019 0.000 0.896 267 Q HN 0.439 nan 8.270 nan 0.000 0.428 268 A N -0.338 122.309 122.820 -0.290 0.000 1.917 268 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 268 A C 2.299 179.480 177.584 -0.672 0.000 1.182 268 A CA 1.815 53.547 52.037 -0.508 0.000 0.633 268 A CB -0.981 17.499 19.000 -0.868 0.000 0.819 268 A HN 0.288 nan 8.150 nan 0.000 0.448 269 V N 0.007 119.507 119.914 -0.689 0.000 2.295 269 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 269 V C 2.568 178.656 176.094 -0.010 0.000 1.049 269 V CA 2.010 64.108 62.300 -0.337 0.000 1.024 269 V CB -0.744 30.974 31.823 -0.174 0.000 0.648 269 V HN 0.587 nan 8.190 nan 0.000 0.447 270 L N -0.224 121.004 121.223 0.009 0.000 2.046 270 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 270 L C 2.403 179.382 176.870 0.181 0.000 1.077 270 L CA 1.557 56.466 54.840 0.116 0.000 0.747 270 L CB -0.811 41.309 42.059 0.101 0.000 0.896 270 L HN 0.360 nan 8.230 nan 0.000 0.432 271 D N -0.905 119.600 120.400 0.176 0.000 2.190 271 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 271 D C 1.983 178.534 176.300 0.418 0.000 0.992 271 D CA 1.431 55.594 54.000 0.271 0.000 0.854 271 D CB -0.099 40.878 40.800 0.295 0.000 0.936 271 D HN 0.553 nan 8.370 nan 0.000 0.462 272 H N -0.905 118.316 119.070 0.252 0.000 2.439 272 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 272 H C 1.920 177.605 175.328 0.596 0.000 1.033 272 H CA 0.889 57.192 56.048 0.425 0.000 1.348 272 H CB 0.338 30.352 29.762 0.420 0.000 1.449 272 H HN 0.001 nan 8.280 nan 0.000 0.544 273 T N 2.317 117.270 114.554 0.666 0.000 2.708 273 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 273 T C 2.138 177.076 174.700 0.398 0.000 1.037 273 T CA 0.879 63.353 62.100 0.623 0.000 1.146 273 T CB -0.123 69.017 68.868 0.453 0.000 0.865 273 T HN 0.123 nan 8.240 nan 0.000 0.435 274 I N 2.082 122.841 120.570 0.315 0.000 2.069 274 I HA -0.129 4.041 4.170 -0.000 0.000 0.237 274 I C -0.318 175.979 176.117 0.300 0.000 1.053 274 I CA 1.593 63.051 61.300 0.262 0.000 1.311 274 I CB -2.610 35.480 38.000 0.149 0.000 1.030 274 I HN 0.227 nan 8.210 nan 0.000 0.398 275 P HA -0.222 nan 4.420 nan 0.000 0.217 275 P C 1.903 179.315 177.300 0.187 0.000 1.150 275 P CA 1.588 64.796 63.100 0.181 0.000 0.832 275 P CB -0.297 31.484 31.700 0.136 0.000 0.787 276 Y N 1.006 121.346 120.300 0.066 0.000 2.128 276 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 276 Y C 2.230 178.058 175.900 -0.120 0.000 1.154 276 Y CA 1.305 59.326 58.100 -0.131 0.000 1.149 276 Y CB -1.099 37.008 38.460 -0.588 0.000 0.976 276 Y HN -0.256 nan 8.280 nan 0.000 0.505 277 L N -0.185 121.053 121.223 0.025 0.000 2.261 277 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 277 L C 1.606 178.329 176.870 -0.245 0.000 1.114 277 L CA 1.691 56.483 54.840 -0.079 0.000 0.777 277 L CB -0.861 41.207 42.059 0.016 0.000 0.910 277 L HN 0.402 nan 8.230 nan 0.000 0.440 278 H N -2.489 116.542 119.070 -0.066 0.000 2.505 278 H HA 0.306 4.862 4.556 -0.000 0.000 0.286 278 H C 1.135 176.387 175.328 -0.125 0.000 1.072 278 H CA 0.131 56.147 56.048 -0.054 0.000 1.141 278 H CB 1.050 30.818 29.762 0.010 0.000 1.550 278 H HN 0.131 nan 8.280 nan 0.000 0.547 279 V N -0.265 119.553 119.914 -0.160 0.000 3.159 279 V HA 0.025 4.144 4.120 -0.000 0.000 0.234 279 V C 0.828 176.741 176.094 -0.302 0.000 1.313 279 V CA -0.056 62.124 62.300 -0.200 0.000 1.271 279 V CB 0.637 32.347 31.823 -0.188 0.000 1.053 279 V HN 0.027 nan 8.190 nan 0.000 0.476 280 R N 2.315 122.503 120.500 -0.519 0.000 2.491 280 R HA 0.239 4.579 4.340 -0.000 0.000 0.283 280 R C -0.323 175.830 176.300 -0.244 0.000 1.072 280 R CA 0.651 56.476 56.100 -0.459 0.000 1.048 280 R CB 0.127 30.006 30.300 -0.701 0.000 0.983 280 R HN 0.473 nan 8.270 nan 0.000 0.450 281 E N 2.125 122.233 120.200 -0.154 0.000 2.248 281 E HA 0.658 5.007 4.350 -0.000 0.000 0.267 281 E C -1.383 175.197 176.600 -0.033 0.000 0.877 281 E CA -1.114 55.234 56.400 -0.087 0.000 0.759 281 E CB 2.122 31.759 29.700 -0.105 0.000 1.182 281 E HN 0.682 nan 8.360 nan 0.000 0.418 282 A N 1.821 124.693 122.820 0.087 0.000 2.486 282 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 282 A C -0.727 177.013 177.584 0.260 0.000 1.048 282 A CA -0.687 51.359 52.037 0.015 0.000 0.696 282 A CB 0.275 19.305 19.000 0.050 0.000 1.278 282 A HN 0.685 nan 8.150 nan 0.000 0.405 283 F N 0.455 120.480 119.950 0.125 0.000 3.084 283 F HA -0.205 4.322 4.527 0.000 0.000 0.286 283 F C 1.611 177.481 175.800 0.118 0.000 0.855 283 F CA 1.704 59.791 58.000 0.145 0.000 1.091 283 F CB -1.398 37.745 39.000 0.238 0.000 1.177 283 F HN 2.151 nan 8.300 nan 0.000 0.542 284 G N -0.345 108.533 108.800 0.130 0.000 2.141 284 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.242 284 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.242 284 G C -0.037 174.855 174.900 -0.013 0.000 0.982 284 G CA 0.366 45.498 45.100 0.052 0.000 0.662 284 G HN 1.083 nan 8.290 nan 0.000 0.527 285 Q N -1.531 118.249 119.800 -0.034 0.000 2.575 285 Q HA 0.682 5.022 4.340 -0.000 0.000 0.290 285 Q C -1.037 174.806 176.000 -0.263 0.000 0.963 285 Q CA -1.339 54.331 55.803 -0.223 0.000 0.783 285 Q CB 0.887 29.416 28.738 -0.349 0.000 1.467 285 Q HN 0.019 nan 8.270 nan 0.000 0.402 286 K N 1.522 121.654 120.400 -0.447 0.000 2.484 286 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 286 K C 1.119 177.561 176.600 -0.263 0.000 1.013 286 K CA 0.413 56.477 56.287 -0.373 0.000 1.029 286 K CB 0.129 32.324 32.500 -0.507 0.000 0.902 286 K HN 0.653 nan 8.250 nan 0.000 0.481 287 I N -0.466 120.080 120.570 -0.041 0.000 2.399 287 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 287 I C 1.569 177.779 176.117 0.155 0.000 1.146 287 I CA 1.673 63.123 61.300 0.250 0.000 1.412 287 I CB -0.460 37.666 38.000 0.210 0.000 1.076 287 I HN 0.625 nan 8.210 nan 0.000 0.432 288 G N -0.179 108.580 108.800 -0.070 0.000 2.708 288 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 288 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 288 G C 1.245 176.120 174.900 -0.042 0.000 1.141 288 G CA 0.233 45.254 45.100 -0.131 0.000 0.788 288 G HN 0.632 nan 8.290 nan 0.000 0.531 289 H N -1.373 117.515 119.070 -0.303 0.000 2.575 289 H HA 0.204 4.760 4.556 -0.000 0.000 0.267 289 H C -0.072 175.083 175.328 -0.289 0.000 0.966 289 H CA -0.508 55.353 56.048 -0.313 0.000 1.165 289 H CB 0.498 30.030 29.762 -0.383 0.000 1.433 289 H HN 0.229 nan 8.280 nan 0.000 0.544 290 F N 1.700 121.686 119.950 0.060 0.000 2.412 290 F HA 0.066 4.592 4.527 -0.001 0.000 0.348 290 F C 1.713 177.514 175.800 0.000 0.000 1.102 290 F CA -0.231 57.779 58.000 0.016 0.000 1.196 290 F CB 1.074 40.077 39.000 0.004 0.000 1.144 290 F HN -0.026 nan 8.300 nan 0.000 0.541 291 Q N 1.218 121.128 119.800 0.183 0.000 2.062 291 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 291 Q C 2.028 178.081 176.000 0.088 0.000 0.996 291 Q CA 1.522 57.382 55.803 0.095 0.000 0.859 291 Q CB -0.276 28.501 28.738 0.064 0.000 0.920 291 Q HN 0.561 nan 8.270 nan 0.000 0.415 292 L N 0.079 121.356 121.223 0.089 0.000 2.081 292 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 292 L C 2.232 179.151 176.870 0.080 0.000 1.080 292 L CA 1.663 56.540 54.840 0.061 0.000 0.754 292 L CB -0.611 41.464 42.059 0.026 0.000 0.893 292 L HN 0.346 nan 8.230 nan 0.000 0.433 293 M N -1.663 118.008 119.600 0.118 0.000 2.236 293 M HA -0.119 4.361 4.480 -0.000 0.000 0.266 293 M C 2.162 178.517 176.300 0.090 0.000 1.070 293 M CA 1.232 56.602 55.300 0.116 0.000 1.137 293 M CB -0.929 31.762 32.600 0.153 0.000 1.378 293 M HN 0.344 nan 8.290 nan 0.000 0.426 294 Q N -0.486 119.359 119.800 0.075 0.000 2.167 294 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 294 Q C 2.109 178.146 176.000 0.061 0.000 0.970 294 Q CA 1.342 57.176 55.803 0.051 0.000 0.855 294 Q CB -0.341 28.411 28.738 0.022 0.000 0.911 294 Q HN 0.646 nan 8.270 nan 0.000 0.438 295 G N 1.314 110.151 108.800 0.062 0.000 2.402 295 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 295 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 295 G C 1.425 176.367 174.900 0.070 0.000 1.162 295 G CA 0.337 45.472 45.100 0.059 0.000 0.777 295 G HN 0.065 nan 8.290 nan 0.000 0.539 296 K N 0.108 120.555 120.400 0.077 0.000 2.032 296 K HA -0.037 4.282 4.320 -0.000 0.000 0.209 296 K C 2.596 179.259 176.600 0.105 0.000 1.048 296 K CA 1.163 57.502 56.287 0.087 0.000 0.927 296 K CB -0.492 32.066 32.500 0.096 0.000 0.712 296 K HN 0.358 nan 8.250 nan 0.000 0.441 297 M N 0.249 119.916 119.600 0.112 0.000 2.065 297 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 297 M C 2.452 178.843 176.300 0.152 0.000 1.069 297 M CA 1.801 57.178 55.300 0.128 0.000 1.110 297 M CB -0.532 32.134 32.600 0.111 0.000 1.328 297 M HN 0.168 nan 8.290 nan 0.000 0.405 298 A N 0.693 123.592 122.820 0.132 0.000 1.873 298 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 298 A C 1.748 179.424 177.584 0.154 0.000 1.193 298 A CA 2.336 54.469 52.037 0.160 0.000 0.629 298 A CB -0.935 18.130 19.000 0.107 0.000 0.826 298 A HN 0.460 nan 8.150 nan 0.000 0.447 299 D N -0.479 119.983 120.400 0.104 0.000 2.117 299 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 299 D C 2.089 178.429 176.300 0.067 0.000 0.982 299 D CA 1.570 55.612 54.000 0.070 0.000 0.828 299 D CB -0.408 40.423 40.800 0.052 0.000 0.967 299 D HN 0.543 nan 8.370 nan 0.000 0.464 300 M N -0.525 119.133 119.600 0.097 0.000 2.132 300 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 300 M C 2.238 178.608 176.300 0.117 0.000 1.065 300 M CA 1.080 56.435 55.300 0.091 0.000 1.122 300 M CB -0.355 32.313 32.600 0.113 0.000 1.365 300 M HN 0.020 nan 8.290 nan 0.000 0.411 301 Y N 1.781 122.099 120.300 0.029 0.000 2.114 301 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 301 Y C 2.792 178.702 175.900 0.016 0.000 1.143 301 Y CA 2.183 60.298 58.100 0.024 0.000 1.135 301 Y CB -1.009 37.471 38.460 0.033 0.000 0.980 301 Y HN 0.377 nan 8.280 nan 0.000 0.499 302 T N -1.150 113.307 114.554 -0.162 0.000 2.746 302 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 302 T C 1.984 176.587 174.700 -0.162 0.000 1.039 302 T CA 1.625 63.578 62.100 -0.245 0.000 1.142 302 T CB -0.507 68.314 68.868 -0.079 0.000 0.866 302 T HN 0.358 nan 8.240 nan 0.000 0.444 303 R N 0.438 120.888 120.500 -0.083 0.000 2.081 303 R HA 0.097 4.437 4.340 -0.000 0.000 0.235 303 R C 2.635 178.887 176.300 -0.080 0.000 1.131 303 R CA 1.243 57.302 56.100 -0.068 0.000 0.960 303 R CB -0.617 29.644 30.300 -0.065 0.000 0.856 303 R HN 0.334 nan 8.270 nan 0.000 0.436 304 L N 0.384 121.552 121.223 -0.091 0.000 2.027 304 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 304 L C 2.040 178.828 176.870 -0.137 0.000 1.074 304 L CA 1.627 56.415 54.840 -0.088 0.000 0.745 304 L CB -0.239 41.797 42.059 -0.037 0.000 0.898 304 L HN 0.244 nan 8.230 nan 0.000 0.433 305 M N 0.069 119.525 119.600 -0.240 0.000 2.117 305 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 305 M C 2.474 178.676 176.300 -0.163 0.000 1.065 305 M CA 1.792 56.934 55.300 -0.264 0.000 1.114 305 M CB -1.640 30.671 32.600 -0.481 0.000 1.361 305 M HN 0.373 nan 8.290 nan 0.000 0.408 306 A N -0.725 122.030 122.820 -0.108 0.000 1.873 306 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 306 A C 2.512 180.135 177.584 0.064 0.000 1.186 306 A CA 1.676 53.704 52.037 -0.016 0.000 0.616 306 A CB -1.197 17.830 19.000 0.045 0.000 0.823 306 A HN 0.568 nan 8.150 nan 0.000 0.442 307 C N -1.234 118.118 119.300 0.086 0.000 2.425 307 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 307 C C 2.755 177.735 174.990 -0.017 0.000 1.280 307 C CA 1.079 60.180 59.018 0.138 0.000 1.744 307 C CB -1.347 26.434 27.740 0.068 0.000 1.989 307 C HN 0.697 nan 8.230 nan 0.000 0.491 308 R N 0.677 121.079 120.500 -0.163 0.000 2.070 308 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 308 R C 2.399 178.399 176.300 -0.501 0.000 1.137 308 R CA 1.603 57.434 56.100 -0.448 0.000 0.945 308 R CB -0.200 29.833 30.300 -0.446 0.000 0.845 308 R HN 0.480 nan 8.270 nan 0.000 0.430 309 Q N -0.444 119.219 119.800 -0.230 0.000 2.124 309 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 309 Q C 1.861 177.896 176.000 0.059 0.000 0.977 309 Q CA 1.288 57.043 55.803 -0.081 0.000 0.850 309 Q CB -0.717 28.003 28.738 -0.030 0.000 0.901 309 Q HN 0.439 nan 8.270 nan 0.000 0.429 310 Y N 1.627 121.876 120.300 -0.085 0.000 2.089 310 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 310 Y C 2.315 178.204 175.900 -0.017 0.000 1.139 310 Y CA 0.900 58.972 58.100 -0.047 0.000 1.123 310 Y CB -0.575 37.861 38.460 -0.041 0.000 0.980 310 Y HN -0.113 nan 8.280 nan 0.000 0.493 311 V N -0.444 119.455 119.914 -0.025 0.000 2.343 311 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 311 V C 2.267 178.451 176.094 0.150 0.000 1.051 311 V CA 1.893 64.153 62.300 -0.066 0.000 1.036 311 V CB -1.086 30.707 31.823 -0.051 0.000 0.654 311 V HN 0.324 nan 8.190 nan 0.000 0.451 312 Y N 1.217 121.527 120.300 0.017 0.000 2.145 312 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 312 Y C 2.551 178.474 175.900 0.039 0.000 1.145 312 Y CA 1.177 59.296 58.100 0.031 0.000 1.148 312 Y CB -1.157 37.327 38.460 0.041 0.000 0.981 312 Y HN 0.343 nan 8.280 nan 0.000 0.507 313 N N -0.217 118.616 118.700 0.223 0.000 2.120 313 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 313 N C 2.065 177.643 175.510 0.112 0.000 1.024 313 N CA 1.322 54.464 53.050 0.152 0.000 0.852 313 N CB -0.844 37.726 38.487 0.139 0.000 1.003 313 N HN 0.110 nan 8.380 nan 0.000 0.424 314 V N 1.194 121.163 119.914 0.091 0.000 2.343 314 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 314 V C 2.314 178.411 176.094 0.005 0.000 1.051 314 V CA 1.856 64.166 62.300 0.018 0.000 1.036 314 V CB -1.039 30.741 31.823 -0.072 0.000 0.654 314 V HN 0.339 nan 8.190 nan 0.000 0.451 315 A N -0.396 122.448 122.820 0.041 0.000 1.898 315 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 315 A C 2.294 179.933 177.584 0.091 0.000 1.181 315 A CA 1.857 53.933 52.037 0.065 0.000 0.620 315 A CB -0.420 18.639 19.000 0.099 0.000 0.819 315 A HN 0.537 nan 8.150 nan 0.000 0.442 316 K N -0.264 120.188 120.400 0.086 0.000 2.032 316 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 316 K C 2.297 178.948 176.600 0.083 0.000 1.048 316 K CA 1.257 57.592 56.287 0.079 0.000 0.927 316 K CB -0.351 32.196 32.500 0.077 0.000 0.712 316 K HN 0.444 nan 8.250 nan 0.000 0.441 317 A N 0.971 123.839 122.820 0.080 0.000 1.933 317 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 317 A C 2.397 180.033 177.584 0.088 0.000 1.175 317 A CA 1.515 53.609 52.037 0.094 0.000 0.628 317 A CB -0.924 18.128 19.000 0.087 0.000 0.814 317 A HN 0.438 nan 8.150 nan 0.000 0.444 318 C N -0.220 119.109 119.300 0.048 0.000 2.425 318 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 318 C C 2.090 177.167 174.990 0.146 0.000 1.280 318 C CA 0.937 59.983 59.018 0.047 0.000 1.744 318 C CB -1.115 26.607 27.740 -0.031 0.000 1.989 318 C HN 0.581 nan 8.230 nan 0.000 0.491 319 D N 0.406 120.906 120.400 0.168 0.000 2.312 319 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 319 D C 1.770 178.131 176.300 0.102 0.000 0.964 319 D CA 0.997 55.087 54.000 0.150 0.000 0.877 319 D CB -0.337 40.526 40.800 0.105 0.000 0.924 319 D HN 0.455 nan 8.370 nan 0.000 0.515 320 E N -0.625 119.635 120.200 0.100 0.000 2.465 320 E HA 0.231 4.581 4.350 -0.000 0.000 0.191 320 E C 1.109 177.766 176.600 0.096 0.000 1.053 320 E CA 0.177 56.629 56.400 0.086 0.000 0.869 320 E CB 0.141 29.893 29.700 0.086 0.000 0.977 320 E HN 0.212 nan 8.360 nan 0.000 0.483 321 G N 0.776 109.643 108.800 0.111 0.000 2.141 321 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 321 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 321 G C -0.144 174.850 174.900 0.157 0.000 0.984 321 G CA 0.225 45.391 45.100 0.110 0.000 0.660 321 G HN 0.380 nan 8.290 nan 0.000 0.525 322 H N -0.044 119.042 119.070 0.027 0.000 2.697 322 H HA 0.675 5.231 4.556 -0.000 0.000 0.270 322 H C -0.461 174.866 175.328 -0.001 0.000 1.188 322 H CA -0.661 55.395 56.048 0.013 0.000 1.322 322 H CB 0.062 29.834 29.762 0.016 0.000 1.405 322 H HN 0.260 nan 8.280 nan 0.000 0.502 323 C N 3.169 122.390 119.300 -0.133 0.000 2.507 323 C HA 0.778 5.238 4.460 -0.000 0.000 0.319 323 C C -0.274 174.599 174.990 -0.195 0.000 1.208 323 C CA -0.331 58.558 59.018 -0.214 0.000 1.619 323 C CB 1.112 28.768 27.740 -0.140 0.000 2.230 323 C HN 0.958 nan 8.230 nan 0.000 0.492 324 T N -0.313 114.111 114.554 -0.217 0.000 2.933 324 T HA 0.601 4.950 4.350 -0.000 0.000 0.305 324 T C 0.547 175.162 174.700 -0.141 0.000 1.092 324 T CA 0.087 62.097 62.100 -0.150 0.000 1.008 324 T CB 1.612 70.389 68.868 -0.151 0.000 1.102 324 T HN 0.816 nan 8.240 nan 0.000 0.469 325 A N 2.704 125.454 122.820 -0.116 0.000 1.908 325 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 325 A C 2.193 179.702 177.584 -0.126 0.000 1.181 325 A CA 2.114 54.081 52.037 -0.116 0.000 0.627 325 A CB -0.878 18.061 19.000 -0.101 0.000 0.818 325 A HN 1.042 nan 8.150 nan 0.000 0.445 326 K N -1.144 119.169 120.400 -0.145 0.000 2.148 326 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 326 K C 1.059 177.587 176.600 -0.121 0.000 1.050 326 K CA 1.608 57.800 56.287 -0.157 0.000 0.942 326 K CB -0.271 32.074 32.500 -0.258 0.000 0.724 326 K HN 0.270 nan 8.250 nan 0.000 0.446 327 D N 0.732 121.058 120.400 -0.124 0.000 2.234 327 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 327 D C 1.769 177.980 176.300 -0.148 0.000 0.962 327 D CA 0.792 54.733 54.000 -0.099 0.000 0.855 327 D CB -0.091 40.644 40.800 -0.108 0.000 0.951 327 D HN 0.310 nan 8.370 nan 0.000 0.500 328 C N 0.789 119.994 119.300 -0.159 0.000 2.457 328 C HA 0.082 4.542 4.460 -0.000 0.000 0.278 328 C C 2.827 177.727 174.990 -0.151 0.000 1.309 328 C CA 0.703 59.617 59.018 -0.174 0.000 1.735 328 C CB -0.698 26.940 27.740 -0.170 0.000 1.992 328 C HN 0.336 nan 8.230 nan 0.000 0.493 329 A N 0.677 123.427 122.820 -0.117 0.000 1.968 329 A HA 0.155 4.474 4.320 -0.000 0.000 0.217 329 A C 2.350 179.897 177.584 -0.061 0.000 1.169 329 A CA 1.808 53.795 52.037 -0.083 0.000 0.638 329 A CB -1.053 17.906 19.000 -0.068 0.000 0.812 329 A HN 0.527 nan 8.150 nan 0.000 0.446 330 G N -0.507 108.259 108.800 -0.057 0.000 2.418 330 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 330 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 330 G C 1.543 176.407 174.900 -0.059 0.000 1.158 330 G CA 1.127 46.242 45.100 0.025 0.000 0.771 330 G HN 0.268 nan 8.290 nan 0.000 0.545 331 V N 0.787 120.476 119.914 -0.375 0.000 2.287 331 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 331 V C 2.567 178.503 176.094 -0.264 0.000 1.053 331 V CA 1.920 63.818 62.300 -0.669 0.000 1.027 331 V CB -0.212 31.252 31.823 -0.599 0.000 0.646 331 V HN 0.456 nan 8.190 nan 0.000 0.447 332 I N -1.018 119.455 120.570 -0.162 0.000 2.716 332 I HA -0.121 4.049 4.170 -0.000 0.000 0.259 332 I C 2.149 178.256 176.117 -0.016 0.000 1.172 332 I CA 0.818 62.061 61.300 -0.096 0.000 1.478 332 I CB 0.195 38.137 38.000 -0.097 0.000 1.104 332 I HN 0.350 nan 8.210 nan 0.000 0.439 333 L N 0.303 121.540 121.223 0.023 0.000 1.994 333 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 333 L C 2.288 179.236 176.870 0.130 0.000 1.071 333 L CA 2.104 56.987 54.840 0.072 0.000 0.745 333 L CB -1.127 40.984 42.059 0.088 0.000 0.892 333 L HN 0.245 nan 8.230 nan 0.000 0.431 334 Y N 0.043 120.369 120.300 0.043 0.000 2.133 334 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 334 Y C 2.764 178.687 175.900 0.039 0.000 1.134 334 Y CA 1.873 60.021 58.100 0.080 0.000 1.133 334 Y CB -0.580 38.008 38.460 0.214 0.000 0.987 334 Y HN 0.282 nan 8.280 nan 0.000 0.502 335 S N 0.108 115.862 115.700 0.091 0.000 2.359 335 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 335 S C 2.282 176.845 174.600 -0.060 0.000 1.035 335 S CA 1.161 59.345 58.200 -0.026 0.000 1.018 335 S CB -0.913 62.256 63.200 -0.053 0.000 0.876 335 S HN 0.601 nan 8.310 nan 0.000 0.448 336 A N 1.550 124.353 122.820 -0.029 0.000 1.908 336 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 336 A C 2.009 179.594 177.584 0.003 0.000 1.181 336 A CA 1.614 53.663 52.037 0.019 0.000 0.627 336 A CB -0.540 18.500 19.000 0.067 0.000 0.818 336 A HN 0.580 nan 8.150 nan 0.000 0.445 337 E N -1.226 118.952 120.200 -0.037 0.000 2.208 337 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 337 E C 1.991 178.530 176.600 -0.101 0.000 0.988 337 E CA 0.865 57.230 56.400 -0.058 0.000 0.828 337 E CB -0.266 29.397 29.700 -0.061 0.000 0.763 337 E HN 0.674 nan 8.360 nan 0.000 0.478 338 C N 0.758 119.959 119.300 -0.166 0.000 2.466 338 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 338 C C 2.910 177.850 174.990 -0.083 0.000 1.288 338 C CA 0.760 59.676 59.018 -0.170 0.000 1.722 338 C CB -0.818 26.777 27.740 -0.242 0.000 2.017 338 C HN 0.523 nan 8.230 nan 0.000 0.488 339 A N 0.595 123.381 122.820 -0.057 0.000 1.884 339 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 339 A C 2.182 179.769 177.584 0.004 0.000 1.197 339 A CA 2.898 54.925 52.037 -0.017 0.000 0.637 339 A CB -1.348 17.663 19.000 0.019 0.000 0.827 339 A HN 0.575 nan 8.150 nan 0.000 0.450 340 T N -0.168 114.393 114.554 0.011 0.000 2.684 340 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 340 T C 2.103 176.810 174.700 0.012 0.000 1.036 340 T CA 1.586 63.698 62.100 0.019 0.000 1.148 340 T CB -0.280 68.597 68.868 0.016 0.000 0.863 340 T HN 0.471 nan 8.240 nan 0.000 0.436 341 Q N 0.530 120.327 119.800 -0.006 0.000 2.084 341 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 341 Q C 2.690 178.696 176.000 0.010 0.000 0.978 341 Q CA 0.867 56.669 55.803 -0.002 0.000 0.844 341 Q CB -0.971 27.756 28.738 -0.019 0.000 0.898 341 Q HN 0.404 nan 8.270 nan 0.000 0.426 342 V N 1.434 121.350 119.914 0.002 0.000 2.287 342 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 342 V C 2.413 178.527 176.094 0.033 0.000 1.053 342 V CA 1.877 64.186 62.300 0.015 0.000 1.027 342 V CB -1.169 30.652 31.823 -0.004 0.000 0.646 342 V HN 0.346 nan 8.190 nan 0.000 0.447 343 A N -0.603 122.238 122.820 0.034 0.000 1.978 343 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 343 A C 2.134 179.758 177.584 0.066 0.000 1.170 343 A CA 1.954 54.030 52.037 0.066 0.000 0.636 343 A CB -0.529 18.520 19.000 0.082 0.000 0.810 343 A HN 0.431 nan 8.150 nan 0.000 0.448 344 L N -0.387 120.866 121.223 0.050 0.000 2.156 344 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 344 L C 1.494 178.398 176.870 0.056 0.000 1.095 344 L CA 1.890 56.759 54.840 0.047 0.000 0.770 344 L CB -0.540 41.541 42.059 0.035 0.000 0.914 344 L HN 0.286 nan 8.230 nan 0.000 0.439 345 D N -1.051 119.385 120.400 0.061 0.000 2.183 345 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 345 D C 2.104 178.471 176.300 0.112 0.000 0.969 345 D CA 1.139 55.186 54.000 0.078 0.000 0.842 345 D CB -0.193 40.653 40.800 0.075 0.000 0.957 345 D HN 0.385 nan 8.370 nan 0.000 0.484 346 G N 1.030 109.895 108.800 0.109 0.000 2.446 346 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 346 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 346 G C 1.785 176.746 174.900 0.102 0.000 1.168 346 G CA 0.476 45.656 45.100 0.133 0.000 0.771 346 G HN 0.274 nan 8.290 nan 0.000 0.551 347 I N 0.170 120.763 120.570 0.039 0.000 2.163 347 I HA -0.232 3.937 4.170 -0.000 0.000 0.243 347 I C 2.850 179.024 176.117 0.095 0.000 1.085 347 I CA 1.580 62.890 61.300 0.017 0.000 1.347 347 I CB -0.304 37.721 38.000 0.041 0.000 1.044 347 I HN 0.184 nan 8.210 nan 0.000 0.408 348 Q N 0.552 120.410 119.800 0.098 0.000 2.112 348 Q HA -0.229 4.110 4.340 -0.000 0.000 0.206 348 Q C 2.307 178.389 176.000 0.136 0.000 0.987 348 Q CA 2.151 58.010 55.803 0.094 0.000 0.858 348 Q CB -0.508 28.275 28.738 0.075 0.000 0.905 348 Q HN 0.547 nan 8.270 nan 0.000 0.420 349 C N -0.641 118.781 119.300 0.204 0.000 2.419 349 C HA -0.054 4.406 4.460 -0.000 0.000 0.281 349 C C 1.906 177.032 174.990 0.226 0.000 1.336 349 C CA 0.332 59.494 59.018 0.240 0.000 1.770 349 C CB -1.209 26.716 27.740 0.308 0.000 1.929 349 C HN 0.467 nan 8.230 nan 0.000 0.509 350 F N 0.837 120.738 119.950 -0.081 0.000 2.789 350 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 350 F C 1.870 177.567 175.800 -0.171 0.000 1.132 350 F CA 0.675 58.485 58.000 -0.316 0.000 1.404 350 F CB -0.993 37.655 39.000 -0.586 0.000 1.114 350 F HN 0.376 nan 8.300 nan 0.000 0.584 351 G N 0.688 109.544 108.800 0.094 0.000 2.574 351 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.282 351 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.282 351 G C 1.447 176.366 174.900 0.032 0.000 1.257 351 G CA -0.035 45.096 45.100 0.052 0.000 0.956 351 G HN 0.545 nan 8.290 nan 0.000 0.560 352 G N -0.241 108.575 108.800 0.026 0.000 2.507 352 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.221 352 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.221 352 G C 1.568 176.495 174.900 0.045 0.000 1.119 352 G CA 1.782 46.913 45.100 0.052 0.000 0.751 352 G HN 0.721 nan 8.290 nan 0.000 0.574 353 N N 0.970 119.627 118.700 -0.072 0.000 2.223 353 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 353 N C 2.331 177.590 175.510 -0.418 0.000 1.016 353 N CA 1.228 54.077 53.050 -0.336 0.000 0.863 353 N CB -0.660 37.399 38.487 -0.713 0.000 0.983 353 N HN 0.325 nan 8.380 nan 0.000 0.429 354 G N -1.274 107.404 108.800 -0.203 0.000 2.509 354 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 354 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 354 G C 1.159 176.045 174.900 -0.024 0.000 1.124 354 G CA 0.145 45.136 45.100 -0.183 0.000 0.776 354 G HN 0.329 nan 8.290 nan 0.000 0.547 355 Y N 1.359 121.607 120.300 -0.086 0.000 2.490 355 Y HA 0.358 4.908 4.550 -0.000 0.000 0.281 355 Y C 1.018 176.912 175.900 -0.009 0.000 1.174 355 Y CA -1.362 56.714 58.100 -0.040 0.000 1.295 355 Y CB 0.016 38.463 38.460 -0.022 0.000 1.062 355 Y HN 0.210 nan 8.280 nan 0.000 0.522 356 I N -2.962 117.612 120.570 0.008 0.000 2.525 356 I HA 0.379 4.549 4.170 -0.000 0.000 0.301 356 I C 0.404 176.531 176.117 0.018 0.000 0.992 356 I CA -0.777 60.529 61.300 0.010 0.000 1.162 356 I CB 1.852 39.931 38.000 0.131 0.000 1.332 356 I HN -0.126 nan 8.210 nan 0.000 0.458 357 N N 2.365 121.037 118.700 -0.046 0.000 2.573 357 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 357 N C 0.405 175.888 175.510 -0.045 0.000 1.107 357 N CA 0.669 53.680 53.050 -0.065 0.000 0.918 357 N CB -0.189 38.246 38.487 -0.087 0.000 0.966 357 N HN 0.663 nan 8.380 nan 0.000 0.448 358 D N -0.174 120.228 120.400 0.004 0.000 2.219 358 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 358 D C -0.121 176.044 176.300 -0.225 0.000 0.970 358 D CA 0.909 54.849 54.000 -0.100 0.000 0.851 358 D CB 0.072 40.815 40.800 -0.095 0.000 0.943 358 D HN 0.170 nan 8.370 nan 0.000 0.488 359 F N -0.065 119.829 119.950 -0.093 0.000 2.432 359 F HA 0.307 4.834 4.527 -0.000 0.000 0.329 359 F C -1.363 174.281 175.800 -0.261 0.000 1.076 359 F CA -2.246 55.674 58.000 -0.133 0.000 1.018 359 F CB 1.366 40.276 39.000 -0.150 0.000 1.201 359 F HN -0.239 nan 8.300 nan 0.000 0.489 360 P HA 0.003 nan 4.420 nan 0.000 0.262 360 P C 1.097 177.786 177.300 -1.019 0.000 1.304 360 P CA 0.496 63.236 63.100 -0.601 0.000 0.859 360 P CB 0.265 31.565 31.700 -0.666 0.000 1.310 361 M N 0.288 119.529 119.600 -0.598 0.000 2.108 361 M HA -0.031 4.449 4.480 -0.000 0.000 0.261 361 M C 2.302 178.423 176.300 -0.298 0.000 1.066 361 M CA 1.828 56.863 55.300 -0.442 0.000 1.107 361 M CB -2.360 29.959 32.600 -0.468 0.000 1.356 361 M HN 0.024 nan 8.290 nan 0.000 0.406 362 G N -0.770 107.871 108.800 -0.265 0.000 2.443 362 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.219 362 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.219 362 G C 1.876 176.664 174.900 -0.186 0.000 1.131 362 G CA 0.688 45.683 45.100 -0.176 0.000 0.775 362 G HN 0.445 nan 8.290 nan 0.000 0.547 363 R N -0.723 119.589 120.500 -0.313 0.000 2.075 363 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 363 R C 2.227 178.457 176.300 -0.117 0.000 1.126 363 R CA 0.986 56.934 56.100 -0.254 0.000 0.963 363 R CB -0.326 29.769 30.300 -0.343 0.000 0.858 363 R HN 0.299 nan 8.270 nan 0.000 0.435 364 F N 0.996 120.895 119.950 -0.084 0.000 2.126 364 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 364 F C 2.122 177.896 175.800 -0.043 0.000 1.096 364 F CA 0.802 58.760 58.000 -0.070 0.000 1.255 364 F CB -1.073 37.864 39.000 -0.104 0.000 0.997 364 F HN 0.120 nan 8.300 nan 0.000 0.479 365 L N 0.763 122.057 121.223 0.118 0.000 1.976 365 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 365 L C 2.387 179.276 176.870 0.031 0.000 1.071 365 L CA 1.801 56.678 54.840 0.061 0.000 0.746 365 L CB -0.779 41.298 42.059 0.029 0.000 0.890 365 L HN -0.034 nan 8.230 nan 0.000 0.432 366 R N -0.288 120.212 120.500 0.001 0.000 2.193 366 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 366 R C 1.716 178.004 176.300 -0.019 0.000 1.110 366 R CA 1.364 57.454 56.100 -0.017 0.000 0.988 366 R CB -0.392 29.885 30.300 -0.038 0.000 0.871 366 R HN 0.474 nan 8.270 nan 0.000 0.458 367 D N 0.126 120.531 120.400 0.009 0.000 2.149 367 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 367 D C 1.855 178.148 176.300 -0.012 0.000 0.967 367 D CA 1.319 55.319 54.000 -0.000 0.000 0.848 367 D CB -0.358 40.482 40.800 0.067 0.000 0.998 367 D HN 0.154 nan 8.370 nan 0.000 0.474 368 A N 1.025 123.886 122.820 0.068 0.000 1.917 368 A HA -0.275 4.044 4.320 -0.000 0.000 0.219 368 A C 2.042 179.662 177.584 0.059 0.000 1.182 368 A CA 2.258 54.361 52.037 0.110 0.000 0.633 368 A CB -0.582 18.478 19.000 0.100 0.000 0.819 368 A HN 0.119 nan 8.150 nan 0.000 0.448 369 K N -0.118 120.286 120.400 0.008 0.000 2.211 369 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 369 K C 1.729 178.290 176.600 -0.064 0.000 1.047 369 K CA 1.146 57.423 56.287 -0.016 0.000 0.935 369 K CB -0.468 32.019 32.500 -0.022 0.000 0.728 369 K HN 0.396 nan 8.250 nan 0.000 0.452 370 L N 0.118 121.255 121.223 -0.144 0.000 2.042 370 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 370 L C 1.320 178.045 176.870 -0.242 0.000 1.076 370 L CA 1.943 56.636 54.840 -0.245 0.000 0.749 370 L CB -0.827 41.007 42.059 -0.375 0.000 0.893 370 L HN 0.257 nan 8.230 nan 0.000 0.432 371 Y N 0.888 121.174 120.300 -0.024 0.000 2.569 371 Y HA -0.144 4.406 4.550 -0.000 0.000 0.293 371 Y C 2.331 178.210 175.900 -0.034 0.000 1.144 371 Y CA 0.828 58.913 58.100 -0.025 0.000 1.321 371 Y CB -0.298 38.154 38.460 -0.014 0.000 0.982 371 Y HN 0.418 nan 8.280 nan 0.000 0.558 372 E N -1.110 119.130 120.200 0.066 0.000 2.474 372 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 372 E C 1.195 177.786 176.600 -0.015 0.000 1.039 372 E CA 0.194 56.611 56.400 0.029 0.000 0.881 372 E CB 0.291 29.998 29.700 0.013 0.000 0.970 372 E HN 0.492 nan 8.360 nan 0.000 0.486 373 I N -0.517 120.025 120.570 -0.046 0.000 3.650 373 I HA 0.129 4.299 4.170 -0.000 0.000 0.261 373 I C 1.450 177.503 176.117 -0.106 0.000 1.154 373 I CA -0.117 61.123 61.300 -0.101 0.000 1.418 373 I CB 0.084 37.986 38.000 -0.163 0.000 1.539 373 I HN -0.056 nan 8.210 nan 0.000 0.449 374 G N 0.299 109.036 108.800 -0.105 0.000 2.544 374 G HA2 0.344 4.303 3.960 -0.000 0.000 0.242 374 G HA3 0.344 4.303 3.960 -0.000 0.000 0.242 374 G C 0.801 175.706 174.900 0.007 0.000 1.247 374 G CA 0.496 45.551 45.100 -0.075 0.000 0.840 374 G HN 0.659 nan 8.290 nan 0.000 0.578 375 A N -0.434 122.390 122.820 0.007 0.000 2.887 375 A HA 0.371 4.691 4.320 -0.000 0.000 0.257 375 A C 1.527 179.105 177.584 -0.009 0.000 1.372 375 A CA 1.525 53.571 52.037 0.016 0.000 0.879 375 A CB -1.552 17.481 19.000 0.055 0.000 1.082 375 A HN 3.118 nan 8.150 nan 0.000 0.703 376 G N -2.015 106.769 108.800 -0.027 0.000 3.055 376 G HA2 0.475 4.434 3.960 -0.000 0.000 0.686 376 G HA3 0.475 4.434 3.960 -0.000 0.000 0.686 376 G C 0.225 175.108 174.900 -0.030 0.000 1.087 376 G CA 0.290 45.370 45.100 -0.034 0.000 0.779 376 G HN 2.580 nan 8.290 nan 0.000 0.599 377 T N 0.374 114.905 114.554 -0.039 0.000 2.734 377 T HA 0.494 4.844 4.350 -0.000 0.000 0.314 377 T C 1.911 176.603 174.700 -0.014 0.000 1.057 377 T CA 0.606 62.686 62.100 -0.033 0.000 1.047 377 T CB 1.131 69.975 68.868 -0.040 0.000 0.991 377 T HN 1.210 nan 8.240 nan 0.000 0.540 378 S N 0.904 116.601 115.700 -0.005 0.000 2.383 378 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 378 S C 1.960 176.565 174.600 0.008 0.000 1.030 378 S CA 1.457 59.663 58.200 0.009 0.000 1.002 378 S CB -0.502 62.706 63.200 0.013 0.000 0.829 378 S HN 0.802 nan 8.310 nan 0.000 0.467 379 E N 1.120 121.321 120.200 0.001 0.000 2.031 379 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 379 E C 2.170 178.769 176.600 -0.002 0.000 0.994 379 E CA 0.853 57.254 56.400 0.002 0.000 0.800 379 E CB -0.714 28.985 29.700 -0.003 0.000 0.752 379 E HN 0.259 nan 8.360 nan 0.000 0.447 380 V N 1.003 120.910 119.914 -0.011 0.000 2.568 380 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 380 V C 2.083 178.165 176.094 -0.019 0.000 1.072 380 V CA 1.856 64.145 62.300 -0.018 0.000 1.084 380 V CB -0.423 31.384 31.823 -0.027 0.000 0.676 380 V HN 0.194 nan 8.190 nan 0.000 0.469 381 R N -0.454 120.039 120.500 -0.012 0.000 2.090 381 R HA -0.017 4.322 4.340 -0.000 0.000 0.228 381 R C 2.543 178.842 176.300 -0.002 0.000 1.110 381 R CA 0.963 57.056 56.100 -0.012 0.000 0.973 381 R CB -0.284 30.015 30.300 -0.002 0.000 0.869 381 R HN 0.450 nan 8.270 nan 0.000 0.440 382 R N 0.654 121.162 120.500 0.013 0.000 2.081 382 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 382 R C 2.315 178.626 176.300 0.019 0.000 1.131 382 R CA 1.159 57.275 56.100 0.027 0.000 0.960 382 R CB -0.397 29.923 30.300 0.033 0.000 0.856 382 R HN 0.203 nan 8.270 nan 0.000 0.436 383 L N 0.206 121.432 121.223 0.006 0.000 2.017 383 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 383 L C 2.451 179.313 176.870 -0.014 0.000 1.073 383 L CA 1.103 55.943 54.840 0.000 0.000 0.745 383 L CB -0.576 41.479 42.059 -0.008 0.000 0.894 383 L HN 0.018 nan 8.230 nan 0.000 0.432 384 V N 0.298 120.195 119.914 -0.030 0.000 2.332 384 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 384 V C 2.301 178.350 176.094 -0.075 0.000 1.055 384 V CA 1.982 64.250 62.300 -0.054 0.000 1.038 384 V CB -0.362 31.423 31.823 -0.063 0.000 0.651 384 V HN 0.325 nan 8.190 nan 0.000 0.450 385 I N 0.450 120.983 120.570 -0.062 0.000 2.163 385 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 385 I C 2.695 178.767 176.117 -0.075 0.000 1.081 385 I CA 1.674 62.910 61.300 -0.106 0.000 1.353 385 I CB -1.155 36.826 38.000 -0.031 0.000 1.054 385 I HN 0.391 nan 8.210 nan 0.000 0.407 386 G N 0.937 109.768 108.800 0.051 0.000 2.469 386 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 386 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 386 G C 1.818 176.774 174.900 0.093 0.000 1.150 386 G CA 0.595 45.777 45.100 0.137 0.000 0.763 386 G HN 0.305 nan 8.290 nan 0.000 0.561 387 R N 0.436 120.948 120.500 0.019 0.000 2.096 387 R HA 0.033 4.372 4.340 -0.000 0.000 0.235 387 R C 3.016 179.303 176.300 -0.021 0.000 1.127 387 R CA 1.018 57.119 56.100 0.002 0.000 0.968 387 R CB -0.345 29.943 30.300 -0.021 0.000 0.861 387 R HN 0.368 nan 8.270 nan 0.000 0.440 388 A N 0.702 123.463 122.820 -0.099 0.000 1.902 388 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 388 A C 1.770 179.284 177.584 -0.118 0.000 1.181 388 A CA 1.205 53.141 52.037 -0.170 0.000 0.623 388 A CB -0.487 18.320 19.000 -0.321 0.000 0.818 388 A HN 0.177 nan 8.150 nan 0.000 0.443 389 F N 0.635 120.583 119.950 -0.002 0.000 2.259 389 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 389 F C 2.170 177.969 175.800 -0.002 0.000 1.088 389 F CA 0.932 58.931 58.000 -0.001 0.000 1.358 389 F CB -0.604 38.394 39.000 -0.002 0.000 1.040 389 F HN 0.200 nan 8.300 nan 0.000 0.505 390 N N 0.318 119.119 118.700 0.169 0.000 2.120 390 N HA -0.132 4.607 4.740 -0.000 0.000 0.188 390 N C 1.986 177.535 175.510 0.066 0.000 1.024 390 N CA 1.443 54.550 53.050 0.094 0.000 0.852 390 N CB -0.571 37.951 38.487 0.058 0.000 1.003 390 N HN 0.249 nan 8.380 nan 0.000 0.424 391 A N 0.315 123.164 122.820 0.050 0.000 2.123 391 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 391 A C 0.863 178.474 177.584 0.044 0.000 1.152 391 A CA 0.307 52.363 52.037 0.032 0.000 0.728 391 A CB -0.027 18.978 19.000 0.008 0.000 0.814 391 A HN 0.093 nan 8.150 nan 0.000 0.464 392 D N 0.000 120.445 120.400 0.076 0.000 6.856 392 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 392 D CA 0.000 54.054 54.000 0.090 0.000 0.868 392 D CB 0.000 40.904 40.800 0.174 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683