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 3kvz_1_E DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.083 176.300 -0.362 0.000 1.140 5 M CA 0.000 54.832 55.300 -0.780 0.000 0.988 5 M CB 0.000 32.151 32.600 -0.749 0.000 1.302 6 R N 1.968 122.302 120.500 -0.277 0.000 2.288 6 R HA 0.718 4.361 4.340 -1.162 0.000 0.326 6 R C -0.537 175.668 176.300 -0.159 0.000 0.959 6 R CA -0.539 55.468 56.100 -0.155 0.000 0.834 6 R CB 0.718 30.976 30.300 -0.070 0.000 1.157 6 R HN 0.548 nan 8.270 nan 0.000 0.470 7 V N 2.319 122.133 119.914 -0.168 0.000 2.726 7 V HA 0.264 3.687 4.120 -1.162 0.000 0.304 7 V C 1.915 177.953 176.094 -0.095 0.000 1.115 7 V CA 2.434 64.639 62.300 -0.159 0.000 1.264 7 V CB 0.743 32.489 31.823 -0.129 0.000 0.867 7 V HN 1.583 nan 8.190 nan 0.000 0.498 8 G N 3.449 112.204 108.800 -0.075 0.000 2.234 8 G HA2 -0.245 3.018 3.960 -1.162 0.000 0.235 8 G HA3 -0.245 3.018 3.960 -1.162 0.000 0.235 8 G C 0.195 175.104 174.900 0.014 0.000 0.997 8 G CA 0.251 45.338 45.100 -0.022 0.000 0.623 8 G HN 0.853 nan 8.290 nan 0.000 0.514 9 E N 1.004 121.208 120.200 0.006 0.000 2.414 9 E HA 0.518 4.171 4.350 -1.162 0.000 0.263 9 E C 0.548 177.247 176.600 0.166 0.000 1.000 9 E CA 0.062 56.506 56.400 0.073 0.000 0.914 9 E CB 0.257 29.981 29.700 0.039 0.000 0.948 9 E HN 0.496 nan 8.360 nan 0.000 0.444 10 R N 3.252 123.868 120.500 0.192 0.000 2.686 10 R HA 0.472 4.114 4.340 -1.162 0.000 0.283 10 R C -1.410 175.060 176.300 0.282 0.000 0.978 10 R CA -0.829 55.405 56.100 0.223 0.000 0.897 10 R CB 1.394 31.775 30.300 0.135 0.000 1.192 10 R HN 0.432 nan 8.270 nan 0.000 0.457 11 F N 0.808 120.813 119.950 0.091 0.000 2.540 11 F HA 0.498 4.326 4.527 -1.164 0.000 0.317 11 F C -0.897 174.901 175.800 -0.003 0.000 1.104 11 F CA -0.322 57.691 58.000 0.021 0.000 0.913 11 F CB 2.333 41.307 39.000 -0.043 0.000 1.170 11 F HN 0.337 nan 8.300 nan 0.000 0.450 12 T N 4.295 118.351 114.554 -0.830 0.000 2.856 12 T HA 0.367 4.019 4.350 -1.162 0.000 0.283 12 T C -1.796 172.323 174.700 -0.967 0.000 1.008 12 T CA -0.373 61.332 62.100 -0.659 0.000 0.997 12 T CB 1.005 69.680 68.868 -0.322 0.000 0.992 12 T HN 0.545 nan 8.240 nan 0.000 0.454 13 H N 1.613 120.292 119.070 -0.652 0.000 2.782 13 H HA 0.427 4.285 4.556 -1.164 0.000 0.347 13 H C -1.272 173.872 175.328 -0.306 0.000 1.038 13 H CA -0.728 55.022 56.048 -0.497 0.000 1.255 13 H CB 0.944 30.481 29.762 -0.375 0.000 1.623 13 H HN 0.494 nan 8.280 nan 0.000 0.525 14 D N 3.726 123.926 120.400 -0.333 0.000 2.252 14 D HA 0.304 4.247 4.640 -1.162 0.000 0.245 14 D C -0.956 175.203 176.300 -0.235 0.000 1.009 14 D CA -0.291 53.555 54.000 -0.257 0.000 0.870 14 D CB 2.314 42.999 40.800 -0.191 0.000 1.251 14 D HN 0.320 nan 8.370 nan 0.000 0.460 15 F N 1.338 121.071 119.950 -0.361 0.000 2.839 15 F HA 0.180 4.009 4.527 -1.163 0.000 0.344 15 F C -1.358 174.262 175.800 -0.301 0.000 1.242 15 F CA -0.703 57.096 58.000 -0.334 0.000 1.091 15 F CB 0.959 39.756 39.000 -0.338 0.000 1.374 15 F HN 0.040 nan 8.300 nan 0.000 0.553 16 V N 6.394 125.914 119.914 -0.657 0.000 2.521 16 V HA 0.143 3.565 4.120 -1.162 0.000 0.286 16 V C 0.104 175.640 176.094 -0.930 0.000 1.034 16 V CA -0.327 61.605 62.300 -0.612 0.000 1.045 16 V CB 0.911 32.478 31.823 -0.426 0.000 0.974 16 V HN 0.518 nan 8.190 nan 0.000 0.480 17 V N 9.332 128.829 119.914 -0.694 0.000 2.508 17 V HA 0.222 3.645 4.120 -1.162 0.000 0.281 17 V C -1.748 174.038 176.094 -0.514 0.000 1.041 17 V CA -1.089 60.804 62.300 -0.677 0.000 1.016 17 V CB 1.045 32.508 31.823 -0.600 0.000 0.984 17 V HN 0.797 nan 8.190 nan 0.000 0.478 18 P HA 0.347 nan 4.420 nan 0.000 0.281 18 P C -2.169 174.876 177.300 -0.425 0.000 1.264 18 P CA -2.147 60.651 63.100 -0.503 0.000 0.824 18 P CB 0.570 31.819 31.700 -0.752 0.000 1.092 19 P HA -0.176 nan 4.420 nan 0.000 0.219 19 P C 0.874 177.989 177.300 -0.308 0.000 1.146 19 P CA 1.885 64.886 63.100 -0.166 0.000 0.808 19 P CB -0.635 31.032 31.700 -0.055 0.000 0.779 20 H N -2.273 116.538 119.070 -0.431 0.000 2.536 20 H HA 0.251 4.107 4.556 -1.166 0.000 0.276 20 H C 0.955 175.977 175.328 -0.510 0.000 1.019 20 H CA -0.014 55.514 56.048 -0.867 0.000 1.159 20 H CB -0.273 29.181 29.762 -0.514 0.000 1.373 20 H HN -0.077 nan 8.280 nan 0.000 0.584 21 K N 1.435 121.597 120.400 -0.396 0.000 2.498 21 K HA 0.109 3.732 4.320 -1.162 0.000 0.207 21 K C 0.206 177.000 176.600 0.323 0.000 1.033 21 K CA 0.275 56.413 56.287 -0.248 0.000 1.138 21 K CB 0.577 32.930 32.500 -0.245 0.000 0.860 21 K HN 0.555 nan 8.250 nan 0.000 0.490 22 T N -3.105 111.648 114.554 0.332 0.000 2.824 22 T HA 0.180 3.832 4.350 -1.162 0.000 0.277 22 T C 1.823 176.752 174.700 0.381 0.000 0.975 22 T CA -0.739 61.593 62.100 0.388 0.000 0.966 22 T CB 1.164 70.228 68.868 0.326 0.000 1.054 22 T HN -0.182 nan 8.240 nan 0.000 0.533 23 V N 1.855 121.880 119.914 0.185 0.000 2.250 23 V HA -0.303 3.119 4.120 -1.162 0.000 0.253 23 V C 2.938 178.974 176.094 -0.097 0.000 1.065 23 V CA 2.669 64.915 62.300 -0.090 0.000 1.039 23 V CB -1.272 30.445 31.823 -0.176 0.000 0.647 23 V HN 1.002 nan 8.190 nan 0.000 0.446 24 R N -0.609 119.912 120.500 0.036 0.000 2.316 24 R HA -0.104 3.539 4.340 -1.162 0.000 0.202 24 R C 1.808 178.072 176.300 -0.061 0.000 1.029 24 R CA 1.463 57.560 56.100 -0.005 0.000 1.018 24 R CB -0.572 29.730 30.300 0.003 0.000 0.888 24 R HN 0.624 nan 8.270 nan 0.000 0.471 25 H N -0.023 119.151 119.070 0.173 0.000 2.562 25 H HA 0.047 3.906 4.556 -1.161 0.000 0.267 25 H C 1.750 177.227 175.328 0.248 0.000 0.959 25 H CA 0.415 56.607 56.048 0.241 0.000 1.204 25 H CB 0.477 30.431 29.762 0.320 0.000 1.430 25 H HN 0.151 nan 8.280 nan 0.000 0.545 26 L N 0.135 121.468 121.223 0.184 0.000 2.056 26 L HA -0.097 3.546 4.340 -1.162 0.000 0.207 26 L C -0.038 176.692 176.870 -0.233 0.000 1.078 26 L CA 1.674 56.370 54.840 -0.240 0.000 0.749 26 L CB -0.194 41.533 42.059 -0.554 0.000 0.901 26 L HN 0.015 nan 8.230 nan 0.000 0.433 27 Y N -0.668 119.637 120.300 0.009 0.000 2.787 27 Y HA 0.339 4.878 4.550 -0.019 0.000 0.352 27 Y C -1.757 174.188 175.900 0.073 0.000 1.027 27 Y CA -2.042 56.096 58.100 0.064 0.000 1.219 27 Y CB 0.693 39.226 38.460 0.122 0.000 1.110 27 Y HN 0.070 nan 8.280 nan 0.000 0.614 28 P HA -0.202 nan 4.420 nan 0.000 0.218 28 P C 1.254 178.616 177.300 0.105 0.000 1.148 28 P CA 1.412 64.567 63.100 0.093 0.000 0.822 28 P CB 0.364 32.105 31.700 0.068 0.000 0.784 29 E N -0.278 120.003 120.200 0.136 0.000 2.510 29 E HA -0.077 3.576 4.350 -1.162 0.000 0.202 29 E C 0.314 176.961 176.600 0.079 0.000 1.072 29 E CA 0.560 57.025 56.400 0.108 0.000 0.883 29 E CB -0.744 29.029 29.700 0.121 0.000 0.818 29 E HN 0.107 nan 8.360 nan 0.000 0.548 30 S N 1.834 117.596 115.700 0.104 0.000 2.404 30 S HA 0.292 4.065 4.470 -1.162 0.000 0.309 30 S C -1.881 172.727 174.600 0.014 0.000 1.076 30 S CA -1.738 56.468 58.200 0.010 0.000 1.095 30 S CB 1.439 64.622 63.200 -0.027 0.000 0.972 30 S HN -0.217 nan 8.310 nan 0.000 0.484 31 P HA -0.084 nan 4.420 nan 0.000 0.217 31 P C 0.719 178.014 177.300 -0.007 0.000 1.148 31 P CA 1.108 64.206 63.100 -0.004 0.000 0.828 31 P CB 0.165 31.852 31.700 -0.022 0.000 0.783 32 E N -2.251 117.891 120.200 -0.098 0.000 2.274 32 E HA -0.057 3.596 4.350 -1.162 0.000 0.194 32 E C 1.244 177.823 176.600 -0.036 0.000 0.996 32 E CA 0.858 57.176 56.400 -0.137 0.000 0.840 32 E CB -0.503 29.014 29.700 -0.306 0.000 0.772 32 E HN 0.264 nan 8.360 nan 0.000 0.491 33 F N -0.371 119.567 119.950 -0.020 0.000 2.678 33 F HA 0.385 4.192 4.527 -1.200 0.000 0.291 33 F C 2.050 177.888 175.800 0.063 0.000 1.123 33 F CA -0.118 57.830 58.000 -0.086 0.000 1.395 33 F CB -0.692 38.172 39.000 -0.228 0.000 1.121 33 F HN -0.023 nan 8.300 nan 0.000 0.592 34 A N 0.113 123.073 122.820 0.235 0.000 2.009 34 A HA -0.239 3.384 4.320 -1.162 0.000 0.222 34 A C 2.215 179.900 177.584 0.168 0.000 1.175 34 A CA 2.104 54.230 52.037 0.148 0.000 0.651 34 A CB -0.450 18.605 19.000 0.092 0.000 0.815 34 A HN 0.274 nan 8.150 nan 0.000 0.459 35 E N -1.305 119.033 120.200 0.229 0.000 2.122 35 E HA 0.064 3.717 4.350 -1.162 0.000 0.190 35 E C 0.094 176.839 176.600 0.242 0.000 0.977 35 E CA -0.265 56.254 56.400 0.199 0.000 0.820 35 E CB -0.304 29.492 29.700 0.160 0.000 0.770 35 E HN 0.521 nan 8.360 nan 0.000 0.462 36 F N 2.016 122.030 119.950 0.106 0.000 2.596 36 F HA -0.132 3.718 4.527 -1.128 0.000 0.342 36 F C -1.490 174.347 175.800 0.062 0.000 1.074 36 F CA -0.647 57.405 58.000 0.087 0.000 1.309 36 F CB -0.551 38.500 39.000 0.085 0.000 0.970 36 F HN -0.070 nan 8.300 nan 0.000 0.623 37 P HA -0.039 nan 4.420 nan 0.000 0.266 37 P C -0.506 176.892 177.300 0.163 0.000 1.193 37 P CA 0.106 63.261 63.100 0.092 0.000 0.770 37 P CB 0.398 32.110 31.700 0.020 0.000 0.836 38 E N 1.736 122.014 120.200 0.131 0.000 2.222 38 E HA 0.115 3.767 4.350 -1.162 0.000 0.312 38 E C -0.005 176.681 176.600 0.143 0.000 1.263 38 E CA 0.060 56.549 56.400 0.148 0.000 1.356 38 E CB -0.495 29.275 29.700 0.117 0.000 1.180 38 E HN 0.222 nan 8.360 nan 0.000 0.494 39 V N -1.509 118.510 119.914 0.174 0.000 2.864 39 V HA 0.442 3.865 4.120 -1.162 0.000 0.314 39 V C 0.124 176.390 176.094 0.286 0.000 1.073 39 V CA -1.371 61.042 62.300 0.189 0.000 0.956 39 V CB 1.486 33.392 31.823 0.140 0.000 1.023 39 V HN 0.117 nan 8.190 nan 0.000 0.435 40 F N 3.485 123.517 119.950 0.137 0.000 2.580 40 F HA 0.454 4.288 4.527 -1.155 0.000 0.398 40 F C 0.853 176.817 175.800 0.272 0.000 1.023 40 F CA 0.157 58.276 58.000 0.199 0.000 1.188 40 F CB -0.279 38.837 39.000 0.194 0.000 1.005 40 F HN 0.996 nan 8.300 nan 0.000 0.546 41 A N 5.200 128.098 122.820 0.130 0.000 2.388 41 A HA 0.323 3.946 4.320 -1.162 0.000 0.257 41 A C 1.325 178.797 177.584 -0.186 0.000 1.095 41 A CA 0.153 52.178 52.037 -0.021 0.000 0.791 41 A CB 0.171 19.125 19.000 -0.075 0.000 1.029 41 A HN 0.901 nan 8.150 nan 0.000 0.489 42 T N 2.456 116.995 114.554 -0.025 0.000 2.653 42 T HA -0.196 3.457 4.350 -1.162 0.000 0.268 42 T C 1.966 176.531 174.700 -0.225 0.000 1.035 42 T CA 2.342 64.415 62.100 -0.045 0.000 1.154 42 T CB -0.460 68.481 68.868 0.123 0.000 0.862 42 T HN 0.933 nan 8.240 nan 0.000 0.441 43 G N -0.102 108.547 108.800 -0.251 0.000 2.471 43 G HA2 -0.054 3.208 3.960 -1.162 0.000 0.219 43 G HA3 -0.054 3.208 3.960 -1.162 0.000 0.219 43 G C 1.172 175.892 174.900 -0.300 0.000 1.125 43 G CA 0.119 45.055 45.100 -0.273 0.000 0.775 43 G HN 0.397 nan 8.290 nan 0.000 0.548 44 F N 0.207 119.995 119.950 -0.270 0.000 2.163 44 F HA 0.168 4.014 4.527 -1.136 0.000 0.297 44 F C 2.678 178.250 175.800 -0.379 0.000 1.094 44 F CA 0.940 58.773 58.000 -0.278 0.000 1.290 44 F CB -0.456 38.410 39.000 -0.222 0.000 1.017 44 F HN 0.095 nan 8.300 nan 0.000 0.483 45 M N -0.402 118.868 119.600 -0.550 0.000 2.159 45 M HA -0.173 3.609 4.480 -1.162 0.000 0.263 45 M C 1.968 178.167 176.300 -0.169 0.000 1.063 45 M CA 1.496 56.542 55.300 -0.422 0.000 1.110 45 M CB -0.260 31.975 32.600 -0.609 0.000 1.374 45 M HN 0.000 nan 8.290 nan 0.000 0.411 46 V N 0.600 120.398 119.914 -0.194 0.000 2.332 46 V HA -0.220 3.202 4.120 -1.162 0.000 0.248 46 V C 2.605 178.625 176.094 -0.123 0.000 1.055 46 V CA 2.146 64.355 62.300 -0.151 0.000 1.038 46 V CB -1.559 30.180 31.823 -0.140 0.000 0.651 46 V HN 0.744 nan 8.190 nan 0.000 0.450 47 G N -0.682 108.081 108.800 -0.061 0.000 2.408 47 G HA2 -0.222 3.041 3.960 -1.162 0.000 0.217 47 G HA3 -0.222 3.041 3.960 -1.162 0.000 0.217 47 G C 1.562 176.508 174.900 0.077 0.000 1.150 47 G CA 0.911 46.001 45.100 -0.016 0.000 0.776 47 G HN 0.440 nan 8.290 nan 0.000 0.542 48 L N 0.192 121.495 121.223 0.133 0.000 2.093 48 L HA 0.137 3.779 4.340 -1.162 0.000 0.208 48 L C 2.888 179.858 176.870 0.166 0.000 1.085 48 L CA 1.443 56.428 54.840 0.242 0.000 0.755 48 L CB -0.254 41.936 42.059 0.220 0.000 0.904 48 L HN 0.223 nan 8.230 nan 0.000 0.435 49 M N -1.063 118.552 119.600 0.026 0.000 2.067 49 M HA -0.225 3.558 4.480 -1.162 0.000 0.260 49 M C 2.114 178.316 176.300 -0.165 0.000 1.069 49 M CA 1.904 57.165 55.300 -0.066 0.000 1.117 49 M CB -0.508 32.030 32.600 -0.104 0.000 1.334 49 M HN 0.214 nan 8.290 nan 0.000 0.407 50 E N -0.488 119.542 120.200 -0.283 0.000 2.065 50 E HA -0.288 3.364 4.350 -1.162 0.000 0.201 50 E C 1.734 178.297 176.600 -0.061 0.000 1.016 50 E CA 1.735 57.954 56.400 -0.302 0.000 0.818 50 E CB -0.429 29.114 29.700 -0.262 0.000 0.749 50 E HN 0.582 nan 8.360 nan 0.000 0.453 51 W N 1.415 122.599 121.300 -0.193 0.000 2.318 51 W HA -0.231 3.734 4.660 -1.159 0.000 0.313 51 W C 2.439 178.747 176.519 -0.352 0.000 1.221 51 W CA 1.912 59.152 57.345 -0.174 0.000 1.266 51 W CB -0.918 28.528 29.460 -0.024 0.000 1.150 51 W HN 0.065 nan 8.180 nan 0.000 0.496 52 A N -0.355 122.247 122.820 -0.364 0.000 1.908 52 A HA -0.264 3.358 4.320 -1.162 0.000 0.218 52 A C 2.177 179.537 177.584 -0.373 0.000 1.181 52 A CA 2.310 54.021 52.037 -0.544 0.000 0.627 52 A CB -1.445 17.364 19.000 -0.319 0.000 0.818 52 A HN 0.364 nan 8.150 nan 0.000 0.445 53 C N -1.462 117.557 119.300 -0.467 0.000 2.450 53 C HA 0.017 3.780 4.460 -1.162 0.000 0.279 53 C C 2.659 177.336 174.990 -0.521 0.000 1.335 53 C CA 0.661 59.146 59.018 -0.888 0.000 1.749 53 C CB -1.242 25.816 27.740 -1.137 0.000 1.963 53 C HN 0.441 nan 8.230 nan 0.000 0.501 54 V N 1.077 120.847 119.914 -0.239 0.000 2.407 54 V HA -0.209 3.214 4.120 -1.162 0.000 0.248 54 V C 2.612 178.621 176.094 -0.142 0.000 1.055 54 V CA 1.852 64.092 62.300 -0.099 0.000 1.049 54 V CB -0.589 31.240 31.823 0.010 0.000 0.662 54 V HN 0.524 nan 8.190 nan 0.000 0.455 55 R N -0.197 120.149 120.500 -0.256 0.000 2.115 55 R HA 0.021 3.664 4.340 -1.162 0.000 0.226 55 R C 2.363 178.324 176.300 -0.565 0.000 1.100 55 R CA 1.197 57.056 56.100 -0.402 0.000 0.980 55 R CB -0.432 29.532 30.300 -0.559 0.000 0.875 55 R HN 0.522 nan 8.270 nan 0.000 0.445 56 A N 1.668 124.126 122.820 -0.603 0.000 1.968 56 A HA -0.126 3.497 4.320 -1.162 0.000 0.217 56 A C 2.144 179.751 177.584 0.039 0.000 1.169 56 A CA 1.294 53.107 52.037 -0.373 0.000 0.638 56 A CB -0.372 18.471 19.000 -0.262 0.000 0.812 56 A HN 0.361 nan 8.150 nan 0.000 0.446 57 M N -2.141 117.499 119.600 0.066 0.000 2.541 57 M HA 0.355 4.137 4.480 -1.162 0.000 0.252 57 M C 1.942 178.360 176.300 0.196 0.000 1.125 57 M CA 0.971 56.428 55.300 0.262 0.000 1.091 57 M CB -0.411 32.360 32.600 0.286 0.000 1.420 57 M HN 0.180 nan 8.290 nan 0.000 0.486 58 A N 2.486 125.333 122.820 0.045 0.000 1.903 58 A HA -0.112 3.511 4.320 -1.162 0.000 0.219 58 A C -0.375 177.197 177.584 -0.019 0.000 1.191 58 A CA 1.812 53.849 52.037 0.001 0.000 0.638 58 A CB -2.090 16.879 19.000 -0.051 0.000 0.823 58 A HN 0.537 nan 8.150 nan 0.000 0.451 59 P HA 0.071 nan 4.420 nan 0.000 0.253 59 P C -0.096 176.975 177.300 -0.382 0.000 1.260 59 P CA 0.642 63.594 63.100 -0.246 0.000 0.800 59 P CB -0.199 31.294 31.700 -0.345 0.000 1.162 60 Y N -1.239 119.064 120.300 0.005 0.000 2.467 60 Y HA 0.269 4.121 4.550 -1.163 0.000 0.250 60 Y C 1.155 177.062 175.900 0.010 0.000 1.155 60 Y CA -0.391 57.717 58.100 0.012 0.000 1.249 60 Y CB 0.128 38.604 38.460 0.026 0.000 1.146 60 Y HN -0.175 nan 8.280 nan 0.000 0.524 61 L N 1.142 122.430 121.223 0.109 0.000 2.350 61 L HA 0.225 3.868 4.340 -1.162 0.000 0.275 61 L C 0.259 177.148 176.870 0.032 0.000 1.099 61 L CA -0.584 54.297 54.840 0.067 0.000 0.808 61 L CB 0.751 42.840 42.059 0.049 0.000 1.149 61 L HN 0.033 nan 8.230 nan 0.000 0.442 62 E N 3.155 123.372 120.200 0.029 0.000 2.313 62 E HA 0.263 3.916 4.350 -1.162 0.000 0.272 62 E C -2.208 174.400 176.600 0.012 0.000 1.038 62 E CA -1.932 54.478 56.400 0.016 0.000 0.863 62 E CB 0.513 30.224 29.700 0.019 0.000 1.060 62 E HN 0.263 nan 8.360 nan 0.000 0.402 63 P HA -0.077 nan 4.420 nan 0.000 0.261 63 P C 0.742 178.050 177.300 0.012 0.000 1.165 63 P CA 1.028 64.132 63.100 0.008 0.000 0.759 63 P CB 0.275 31.978 31.700 0.005 0.000 0.772 64 G N 1.905 110.714 108.800 0.014 0.000 2.195 64 G HA2 -0.219 3.044 3.960 -1.162 0.000 0.246 64 G HA3 -0.219 3.044 3.960 -1.162 0.000 0.246 64 G C -0.023 174.890 174.900 0.022 0.000 0.984 64 G CA -0.154 44.959 45.100 0.020 0.000 0.633 64 G HN 0.572 nan 8.290 nan 0.000 0.525 65 E N 0.038 120.248 120.200 0.017 0.000 2.214 65 E HA 0.601 4.254 4.350 -1.162 0.000 0.274 65 E C 0.629 177.230 176.600 0.003 0.000 0.977 65 E CA -0.010 56.398 56.400 0.013 0.000 0.827 65 E CB 1.639 31.349 29.700 0.018 0.000 1.130 65 E HN 0.458 nan 8.360 nan 0.000 0.394 66 G N 0.316 109.106 108.800 -0.016 0.000 2.975 66 G HA2 0.600 3.862 3.960 -1.162 0.000 0.291 66 G HA3 0.600 3.862 3.960 -1.162 0.000 0.291 66 G C -1.159 173.710 174.900 -0.052 0.000 1.334 66 G CA -0.517 44.562 45.100 -0.035 0.000 0.843 66 G HN 0.499 nan 8.290 nan 0.000 0.548 67 S N -1.393 114.264 115.700 -0.072 0.000 2.579 67 S HA 0.785 4.558 4.470 -1.162 0.000 0.272 67 S C -1.261 173.263 174.600 -0.126 0.000 1.141 67 S CA -0.740 57.411 58.200 -0.081 0.000 0.843 67 S CB 1.632 64.827 63.200 -0.008 0.000 1.122 67 S HN 0.657 nan 8.310 nan 0.000 0.468 68 L N 1.314 122.450 121.223 -0.145 0.000 2.333 68 L HA 0.785 4.428 4.340 -1.162 0.000 0.269 68 L C 0.736 177.591 176.870 -0.026 0.000 1.010 68 L CA -1.008 53.758 54.840 -0.124 0.000 0.818 68 L CB 1.771 43.692 42.059 -0.229 0.000 1.306 68 L HN 0.976 nan 8.230 nan 0.000 0.430 69 G N -0.675 108.157 108.800 0.053 0.000 2.364 69 G HA2 0.404 3.667 3.960 -1.162 0.000 0.267 69 G HA3 0.404 3.667 3.960 -1.162 0.000 0.267 69 G C 0.628 175.572 174.900 0.073 0.000 1.233 69 G CA 0.112 45.307 45.100 0.159 0.000 0.885 69 G HN 0.766 nan 8.290 nan 0.000 0.490 70 T N -1.373 113.183 114.554 0.003 0.000 3.023 70 T HA 0.594 4.247 4.350 -1.162 0.000 0.253 70 T C 0.617 175.333 174.700 0.027 0.000 1.038 70 T CA 0.541 62.648 62.100 0.011 0.000 0.962 70 T CB 0.493 69.353 68.868 -0.014 0.000 1.018 70 T HN 1.339 nan 8.240 nan 0.000 0.521 71 A N 0.496 123.341 122.820 0.043 0.000 2.577 71 A HA 0.724 4.346 4.320 -1.162 0.000 0.297 71 A C -2.082 175.609 177.584 0.178 0.000 1.060 71 A CA -0.763 51.319 52.037 0.075 0.000 0.697 71 A CB 1.327 20.346 19.000 0.032 0.000 1.281 71 A HN 0.286 nan 8.150 nan 0.000 0.402 72 I N 1.325 121.985 120.570 0.150 0.000 2.500 72 I HA 0.601 4.074 4.170 -1.162 0.000 0.286 72 I C -1.122 175.049 176.117 0.091 0.000 1.063 72 I CA -0.417 60.977 61.300 0.158 0.000 1.062 72 I CB 1.614 39.687 38.000 0.122 0.000 1.223 72 I HN 0.812 nan 8.210 nan 0.000 0.435 73 C N 8.867 128.223 119.300 0.092 0.000 2.653 73 C HA 0.837 4.599 4.460 -1.162 0.000 0.291 73 C C -0.780 174.248 174.990 0.063 0.000 1.064 73 C CA -0.267 58.791 59.018 0.067 0.000 1.469 73 C CB -0.607 27.170 27.740 0.061 0.000 1.861 73 C HN 0.618 nan 8.230 nan 0.000 0.434 74 V N 3.204 123.148 119.914 0.050 0.000 3.040 74 V HA 0.877 4.300 4.120 -1.162 0.000 0.312 74 V C 0.078 176.204 176.094 0.054 0.000 1.115 74 V CA -0.350 61.976 62.300 0.044 0.000 0.998 74 V CB 1.552 33.384 31.823 0.015 0.000 1.042 74 V HN 0.717 nan 8.190 nan 0.000 0.433 75 T N -0.715 113.878 114.554 0.064 0.000 2.918 75 T HA 0.555 4.208 4.350 -1.162 0.000 0.283 75 T C -0.443 174.341 174.700 0.141 0.000 1.001 75 T CA -0.240 61.915 62.100 0.093 0.000 1.041 75 T CB 0.923 69.844 68.868 0.087 0.000 1.028 75 T HN 1.094 nan 8.240 nan 0.000 0.511 76 H N 0.711 119.806 119.070 0.042 0.000 2.991 76 H HA 0.387 4.243 4.556 -1.166 0.000 0.304 76 H C 0.392 175.753 175.328 0.054 0.000 1.040 76 H CA -0.687 55.390 56.048 0.047 0.000 1.410 76 H CB 1.009 30.789 29.762 0.031 0.000 1.529 76 H HN 0.933 nan 8.280 nan 0.000 0.509 77 T N 0.987 115.672 114.554 0.217 0.000 3.004 77 T HA 0.477 4.130 4.350 -1.162 0.000 0.266 77 T C 0.421 175.170 174.700 0.081 0.000 0.986 77 T CA 0.086 62.251 62.100 0.108 0.000 0.902 77 T CB 0.761 69.688 68.868 0.099 0.000 1.118 77 T HN 0.406 nan 8.240 nan 0.000 0.522 78 A N 0.752 123.640 122.820 0.114 0.000 2.475 78 A HA 0.919 4.541 4.320 -1.162 0.000 0.301 78 A C -0.442 177.180 177.584 0.063 0.000 1.059 78 A CA -0.742 51.343 52.037 0.080 0.000 0.710 78 A CB 1.384 20.446 19.000 0.104 0.000 1.288 78 A HN 0.647 nan 8.150 nan 0.000 0.408 79 A N 0.765 123.603 122.820 0.029 0.000 2.304 79 A HA 0.760 4.382 4.320 -1.162 0.000 0.301 79 A C 0.020 177.669 177.584 0.108 0.000 1.132 79 A CA -0.259 51.801 52.037 0.039 0.000 0.819 79 A CB 0.366 19.372 19.000 0.008 0.000 1.094 79 A HN 0.885 nan 8.150 nan 0.000 0.492 80 T N 4.592 119.248 114.554 0.171 0.000 2.864 80 T HA 0.552 4.205 4.350 -1.162 0.000 0.299 80 T C -2.822 171.941 174.700 0.107 0.000 1.011 80 T CA -0.897 61.285 62.100 0.137 0.000 0.975 80 T CB 1.444 70.411 68.868 0.164 0.000 0.962 80 T HN 0.565 nan 8.240 nan 0.000 0.448 81 P HA 0.377 nan 4.420 nan 0.000 0.277 81 P C -2.810 174.475 177.300 -0.026 0.000 1.240 81 P CA -1.915 61.201 63.100 0.028 0.000 0.798 81 P CB -0.176 31.533 31.700 0.015 0.000 0.979 82 P HA 0.134 nan 4.420 nan 0.000 0.269 82 P C 1.069 178.294 177.300 -0.124 0.000 1.215 82 P CA 1.079 64.112 63.100 -0.112 0.000 0.780 82 P CB -0.025 31.616 31.700 -0.099 0.000 0.898 83 G N 0.369 109.059 108.800 -0.182 0.000 2.279 83 G HA2 -0.208 3.055 3.960 -1.162 0.000 0.223 83 G HA3 -0.208 3.055 3.960 -1.162 0.000 0.223 83 G C 0.026 174.830 174.900 -0.159 0.000 1.015 83 G CA -0.386 44.618 45.100 -0.160 0.000 0.621 83 G HN 0.458 nan 8.290 nan 0.000 0.506 84 L N 1.839 122.972 121.223 -0.150 0.000 2.452 84 L HA 0.454 4.097 4.340 -1.162 0.000 0.267 84 L C 0.626 177.374 176.870 -0.204 0.000 1.188 84 L CA 0.118 54.874 54.840 -0.139 0.000 0.821 84 L CB 0.874 42.875 42.059 -0.095 0.000 1.102 84 L HN 0.170 nan 8.230 nan 0.000 0.470 85 T N 1.882 116.333 114.554 -0.172 0.000 2.767 85 T HA 0.339 3.991 4.350 -1.162 0.000 0.288 85 T C -0.141 174.436 174.700 -0.205 0.000 0.963 85 T CA -0.453 61.524 62.100 -0.205 0.000 1.019 85 T CB 1.312 70.082 68.868 -0.164 0.000 0.923 85 T HN 0.183 nan 8.240 nan 0.000 0.468 86 V N 4.306 124.081 119.914 -0.232 0.000 2.407 86 V HA 0.342 3.765 4.120 -1.162 0.000 0.278 86 V C 0.560 176.508 176.094 -0.243 0.000 1.037 86 V CA -0.558 61.612 62.300 -0.218 0.000 0.900 86 V CB 1.369 33.101 31.823 -0.151 0.000 0.983 86 V HN 0.925 nan 8.190 nan 0.000 0.459 87 T N 4.950 119.253 114.554 -0.419 0.000 2.758 87 T HA 0.494 4.147 4.350 -1.162 0.000 0.285 87 T C -0.253 174.303 174.700 -0.241 0.000 0.981 87 T CA -0.260 61.622 62.100 -0.365 0.000 0.965 87 T CB 1.351 69.944 68.868 -0.459 0.000 0.927 87 T HN 0.349 nan 8.240 nan 0.000 0.448 88 V N 4.420 124.267 119.914 -0.112 0.000 2.398 88 V HA 0.470 3.893 4.120 -1.162 0.000 0.286 88 V C 0.315 176.379 176.094 -0.051 0.000 1.026 88 V CA -0.610 61.670 62.300 -0.034 0.000 0.868 88 V CB 1.755 33.600 31.823 0.037 0.000 0.982 88 V HN 0.946 nan 8.190 nan 0.000 0.443 89 T N 4.141 118.692 114.554 -0.006 0.000 2.797 89 T HA 0.745 4.398 4.350 -1.162 0.000 0.279 89 T C -0.177 174.558 174.700 0.058 0.000 0.991 89 T CA -0.396 61.708 62.100 0.006 0.000 0.979 89 T CB 1.658 70.552 68.868 0.042 0.000 0.943 89 T HN 0.881 nan 8.240 nan 0.000 0.444 90 A N 2.723 125.597 122.820 0.091 0.000 2.335 90 A HA 0.679 4.302 4.320 -1.162 0.000 0.304 90 A C -0.439 177.355 177.584 0.350 0.000 1.118 90 A CA -0.706 51.443 52.037 0.186 0.000 0.757 90 A CB 0.962 19.979 19.000 0.029 0.000 1.188 90 A HN 0.787 nan 8.150 nan 0.000 0.460 91 E N 3.141 123.572 120.200 0.384 0.000 2.185 91 E HA 0.357 4.010 4.350 -1.162 0.000 0.261 91 E C -1.345 175.398 176.600 0.237 0.000 0.879 91 E CA -0.813 55.761 56.400 0.291 0.000 0.756 91 E CB 1.199 30.989 29.700 0.150 0.000 1.152 91 E HN 0.670 nan 8.360 nan 0.000 0.416 92 L N 5.417 126.663 121.223 0.038 0.000 2.562 92 L HA 0.054 3.696 4.340 -1.162 0.000 0.271 92 L C 0.900 177.594 176.870 -0.292 0.000 1.167 92 L CA 0.480 55.002 54.840 -0.530 0.000 0.917 92 L CB 0.322 41.898 42.059 -0.805 0.000 1.187 92 L HN 0.568 nan 8.230 nan 0.000 0.482 93 R N 2.265 122.593 120.500 -0.287 0.000 2.128 93 R HA 0.269 3.912 4.340 -1.162 0.000 0.211 93 R C 0.246 176.434 176.300 -0.188 0.000 1.067 93 R CA 0.940 56.938 56.100 -0.169 0.000 1.010 93 R CB -0.323 29.917 30.300 -0.100 0.000 0.922 93 R HN 0.846 nan 8.270 nan 0.000 0.457 94 S N -2.028 113.519 115.700 -0.255 0.000 2.587 94 S HA 0.381 4.154 4.470 -1.162 0.000 0.269 94 S C -0.262 174.188 174.600 -0.250 0.000 1.154 94 S CA -0.832 57.243 58.200 -0.209 0.000 0.824 94 S CB 1.941 65.058 63.200 -0.139 0.000 1.118 94 S HN -0.185 nan 8.310 nan 0.000 0.462 95 V N -0.376 119.423 119.914 -0.191 0.000 3.111 95 V HA 0.482 3.905 4.120 -1.162 0.000 0.343 95 V C 0.880 176.903 176.094 -0.119 0.000 1.417 95 V CA 0.209 62.401 62.300 -0.181 0.000 1.142 95 V CB -0.280 31.429 31.823 -0.190 0.000 1.114 95 V HN 1.122 nan 8.190 nan 0.000 0.520 96 E N 1.598 121.740 120.200 -0.098 0.000 2.395 96 E HA 0.380 4.032 4.350 -1.162 0.000 0.237 96 E C 1.399 177.965 176.600 -0.057 0.000 1.254 96 E CA 1.329 57.688 56.400 -0.068 0.000 0.965 96 E CB -1.067 28.599 29.700 -0.057 0.000 1.068 96 E HN 1.366 nan 8.360 nan 0.000 0.471 97 G N 0.822 109.591 108.800 -0.051 0.000 2.742 97 G HA2 -0.049 3.214 3.960 -1.162 0.000 0.255 97 G HA3 -0.049 3.214 3.960 -1.162 0.000 0.255 97 G C 1.333 176.213 174.900 -0.033 0.000 1.322 97 G CA 1.451 46.530 45.100 -0.036 0.000 0.967 97 G HN 1.766 nan 8.290 nan 0.000 0.556 98 R N 0.599 121.084 120.500 -0.026 0.000 2.317 98 R HA 0.743 4.386 4.340 -1.162 0.000 0.208 98 R C 1.335 177.618 176.300 -0.028 0.000 0.914 98 R CA 2.243 58.331 56.100 -0.020 0.000 1.060 98 R CB -0.790 29.503 30.300 -0.011 0.000 1.015 98 R HN 2.000 nan 8.270 nan 0.000 0.498 99 R N 0.586 121.059 120.500 -0.045 0.000 2.393 99 R HA 0.743 4.386 4.340 -1.162 0.000 0.315 99 R C -0.965 175.279 176.300 -0.093 0.000 0.952 99 R CA -0.598 55.468 56.100 -0.055 0.000 0.842 99 R CB 0.415 30.683 30.300 -0.053 0.000 1.163 99 R HN 0.235 nan 8.270 nan 0.000 0.450 100 L N 0.761 121.926 121.223 -0.098 0.000 2.334 100 L HA 0.768 4.410 4.340 -1.162 0.000 0.272 100 L C 0.617 177.340 176.870 -0.244 0.000 1.020 100 L CA -0.731 53.973 54.840 -0.225 0.000 0.812 100 L CB 2.427 44.338 42.059 -0.247 0.000 1.264 100 L HN 0.662 nan 8.230 nan 0.000 0.439 101 S N 0.893 116.359 115.700 -0.389 0.000 2.647 101 S HA 0.658 4.431 4.470 -1.162 0.000 0.300 101 S C -1.743 172.658 174.600 -0.332 0.000 1.129 101 S CA -0.532 57.529 58.200 -0.232 0.000 1.029 101 S CB 0.378 63.495 63.200 -0.137 0.000 1.007 101 S HN 0.383 nan 8.310 nan 0.000 0.484 102 W N 3.110 124.396 121.300 -0.023 0.000 2.570 102 W HA 0.604 4.567 4.660 -1.161 0.000 0.337 102 W C 0.381 176.924 176.519 0.040 0.000 1.067 102 W CA -0.974 56.384 57.345 0.021 0.000 1.229 102 W CB 0.855 30.354 29.460 0.065 0.000 1.355 102 W HN 0.631 nan 8.180 nan 0.000 0.555 103 R N 2.345 122.994 120.500 0.248 0.000 2.221 103 R HA 0.549 4.192 4.340 -1.162 0.000 0.327 103 R C -1.026 175.401 176.300 0.211 0.000 1.033 103 R CA -0.430 55.781 56.100 0.186 0.000 0.887 103 R CB 0.529 30.898 30.300 0.114 0.000 1.057 103 R HN 0.450 nan 8.270 nan 0.000 0.455 104 V N 1.961 121.979 119.914 0.174 0.000 2.513 104 V HA 0.784 4.207 4.120 -1.162 0.000 0.299 104 V C -0.386 175.764 176.094 0.094 0.000 1.035 104 V CA -0.599 61.779 62.300 0.129 0.000 0.889 104 V CB 1.444 33.330 31.823 0.105 0.000 0.988 104 V HN 0.905 nan 8.190 nan 0.000 0.440 105 S N 2.551 118.300 115.700 0.083 0.000 2.661 105 S HA 1.019 4.792 4.470 -1.162 0.000 0.285 105 S C -0.476 174.168 174.600 0.074 0.000 1.138 105 S CA -0.343 57.905 58.200 0.080 0.000 0.855 105 S CB 2.023 65.278 63.200 0.092 0.000 1.136 105 S HN 2.366 nan 8.310 nan 0.000 0.484 106 A N 0.933 123.806 122.820 0.087 0.000 2.547 106 A HA 0.863 4.486 4.320 -1.162 0.000 0.297 106 A C -1.067 176.584 177.584 0.112 0.000 1.056 106 A CA -0.765 51.304 52.037 0.054 0.000 0.688 106 A CB 0.900 19.931 19.000 0.051 0.000 1.282 106 A HN 1.695 nan 8.150 nan 0.000 0.400 107 H N -0.959 118.140 119.070 0.049 0.000 3.008 107 H HA 0.710 4.570 4.556 -1.161 0.000 0.354 107 H C -1.032 174.313 175.328 0.029 0.000 1.252 107 H CA -0.325 55.752 56.048 0.047 0.000 1.117 107 H CB 1.351 31.130 29.762 0.029 0.000 1.857 107 H HN 0.353 nan 8.280 nan 0.000 0.547 108 D N 0.054 120.516 120.400 0.103 0.000 2.559 108 D HA 0.220 4.163 4.640 -1.162 0.000 0.234 108 D C 1.448 177.804 176.300 0.093 0.000 1.226 108 D CA -0.008 54.002 54.000 0.017 0.000 0.830 108 D CB 0.084 40.895 40.800 0.019 0.000 1.028 108 D HN 1.146 nan 8.370 nan 0.000 0.492 109 G N -0.618 108.374 108.800 0.321 0.000 2.284 109 G HA2 -0.371 2.892 3.960 -1.162 0.000 0.261 109 G HA3 -0.371 2.892 3.960 -1.162 0.000 0.261 109 G C 0.935 175.895 174.900 0.100 0.000 0.997 109 G CA 0.601 45.826 45.100 0.209 0.000 0.621 109 G HN 0.378 nan 8.290 nan 0.000 0.534 110 V N -0.156 119.813 119.914 0.091 0.000 2.743 110 V HA 0.298 3.721 4.120 -1.162 0.000 0.237 110 V C 0.726 176.852 176.094 0.054 0.000 1.113 110 V CA 1.535 63.865 62.300 0.050 0.000 1.141 110 V CB 0.204 32.049 31.823 0.036 0.000 0.873 110 V HN 0.342 nan 8.190 nan 0.000 0.486 111 D N 0.080 120.531 120.400 0.085 0.000 2.575 111 D HA 0.328 4.271 4.640 -1.162 0.000 0.236 111 D C -0.591 175.793 176.300 0.140 0.000 1.075 111 D CA -0.530 53.522 54.000 0.086 0.000 0.860 111 D CB 1.637 42.485 40.800 0.080 0.000 1.475 111 D HN 0.050 nan 8.370 nan 0.000 0.474 112 E N 1.333 121.603 120.200 0.117 0.000 2.493 112 E HA 0.033 3.686 4.350 -1.162 0.000 0.255 112 E C 1.072 177.765 176.600 0.154 0.000 0.999 112 E CA 0.135 56.625 56.400 0.150 0.000 0.934 112 E CB 0.664 30.420 29.700 0.094 0.000 0.940 112 E HN 0.471 nan 8.360 nan 0.000 0.473 113 I N 0.266 120.945 120.570 0.181 0.000 3.783 113 I HA 0.358 3.831 4.170 -1.162 0.000 0.310 113 I C 0.841 177.091 176.117 0.222 0.000 1.274 113 I CA -0.022 61.411 61.300 0.221 0.000 1.294 113 I CB 0.582 38.747 38.000 0.275 0.000 1.051 113 I HN 0.375 nan 8.210 nan 0.000 0.435 114 G N 0.629 109.514 108.800 0.142 0.000 2.328 114 G HA2 0.449 3.712 3.960 -1.162 0.000 0.299 114 G HA3 0.449 3.712 3.960 -1.162 0.000 0.299 114 G C -1.186 173.759 174.900 0.075 0.000 1.435 114 G CA -0.043 45.118 45.100 0.102 0.000 0.865 114 G HN 0.613 nan 8.290 nan 0.000 0.601 115 S N -1.571 114.167 115.700 0.064 0.000 2.627 115 S HA 1.036 4.808 4.470 -1.162 0.000 0.268 115 S C 0.097 174.735 174.600 0.063 0.000 1.130 115 S CA 0.443 58.682 58.200 0.065 0.000 0.819 115 S CB 1.338 64.581 63.200 0.071 0.000 1.100 115 S HN 2.951 nan 8.310 nan 0.000 0.465 116 G N 0.186 109.029 108.800 0.072 0.000 2.403 116 G HA2 0.501 3.763 3.960 -1.162 0.000 0.223 116 G HA3 0.501 3.763 3.960 -1.162 0.000 0.223 116 G C -0.491 174.468 174.900 0.097 0.000 1.287 116 G CA 0.685 45.829 45.100 0.074 0.000 0.982 116 G HN 2.203 nan 8.290 nan 0.000 0.471 117 T N -2.424 112.196 114.554 0.110 0.000 2.896 117 T HA 0.730 4.383 4.350 -1.162 0.000 0.297 117 T C -1.262 173.563 174.700 0.209 0.000 1.108 117 T CA -0.150 62.039 62.100 0.148 0.000 1.004 117 T CB 2.129 71.059 68.868 0.104 0.000 1.159 117 T HN 1.269 nan 8.240 nan 0.000 0.499 118 H N 1.073 120.229 119.070 0.144 0.000 2.759 118 H HA 0.442 4.301 4.556 -1.162 0.000 0.354 118 H C -1.228 174.232 175.328 0.220 0.000 1.074 118 H CA -0.624 55.509 56.048 0.143 0.000 1.226 118 H CB 1.867 31.693 29.762 0.107 0.000 1.648 118 H HN 0.781 nan 8.280 nan 0.000 0.529 119 E N 4.605 124.587 120.200 -0.363 0.000 2.212 119 E HA 0.456 4.109 4.350 -1.162 0.000 0.268 119 E C -0.531 175.812 176.600 -0.429 0.000 0.902 119 E CA -1.025 55.220 56.400 -0.259 0.000 0.779 119 E CB 2.811 32.448 29.700 -0.106 0.000 1.172 119 E HN 0.510 nan 8.360 nan 0.000 0.409 120 R N 0.526 120.922 120.500 -0.173 0.000 2.795 120 R HA 0.719 4.362 4.340 -1.162 0.000 0.275 120 R C -1.204 175.078 176.300 -0.029 0.000 0.981 120 R CA -1.010 55.037 56.100 -0.088 0.000 0.917 120 R CB 2.181 32.498 30.300 0.028 0.000 1.202 120 R HN 0.520 nan 8.270 nan 0.000 0.469 121 A N 1.718 124.517 122.820 -0.035 0.000 2.330 121 A HA 0.485 4.108 4.320 -1.162 0.000 0.313 121 A C -0.355 177.206 177.584 -0.040 0.000 1.124 121 A CA -0.688 51.328 52.037 -0.034 0.000 0.774 121 A CB 1.362 20.339 19.000 -0.039 0.000 1.198 121 A HN 0.400 nan 8.150 nan 0.000 0.465 122 V N 4.238 124.140 119.914 -0.020 0.000 2.521 122 V HA 0.221 3.644 4.120 -1.162 0.000 0.286 122 V C 0.430 176.504 176.094 -0.033 0.000 1.034 122 V CA 0.512 62.801 62.300 -0.018 0.000 1.045 122 V CB -0.116 31.710 31.823 0.005 0.000 0.974 122 V HN 0.708 nan 8.190 nan 0.000 0.480 123 I N 0.759 121.295 120.570 -0.057 0.000 2.910 123 I HA 0.781 4.254 4.170 -1.162 0.000 0.310 123 I C 0.251 176.367 176.117 -0.001 0.000 1.043 123 I CA -0.986 60.286 61.300 -0.047 0.000 1.053 123 I CB 1.632 39.538 38.000 -0.157 0.000 1.242 123 I HN 0.631 nan 8.210 nan 0.000 0.452 124 H N 3.251 122.347 119.070 0.043 0.000 2.705 124 H HA 0.546 4.405 4.556 -1.162 0.000 0.291 124 H C 0.458 175.845 175.328 0.098 0.000 1.085 124 H CA -0.587 55.495 56.048 0.057 0.000 1.357 124 H CB 1.063 nan 29.762 nan 0.000 1.419 124 H HN 0.791 nan 8.280 nan 0.000 0.462 125 L N 1.474 122.746 121.223 0.081 0.000 2.017 125 L HA -0.145 3.498 4.340 -1.162 0.000 0.208 125 L C 2.157 179.118 176.870 0.151 0.000 1.073 125 L CA 1.478 56.391 54.840 0.122 0.000 0.745 125 L CB -0.178 41.927 42.059 0.076 0.000 0.894 125 L HN 0.703 nan 8.230 nan 0.000 0.432 126 E N 0.418 120.673 120.200 0.091 0.000 2.150 126 E HA -0.199 3.454 4.350 -1.162 0.000 0.193 126 E C 1.945 178.582 176.600 0.061 0.000 0.985 126 E CA 1.163 57.602 56.400 0.065 0.000 0.814 126 E CB -0.247 29.477 29.700 0.041 0.000 0.752 126 E HN 0.553 nan 8.360 nan 0.000 0.466 127 K N -0.152 120.295 120.400 0.078 0.000 2.116 127 K HA -0.026 3.597 4.320 -1.162 0.000 0.203 127 K C 2.023 178.671 176.600 0.080 0.000 1.052 127 K CA 0.897 57.222 56.287 0.065 0.000 0.952 127 K CB -0.484 32.051 32.500 0.059 0.000 0.729 127 K HN 0.089 nan 8.250 nan 0.000 0.446 128 F N 3.258 123.212 119.950 0.005 0.000 2.134 128 F HA -0.154 3.673 4.527 -1.166 0.000 0.299 128 F C 1.652 177.454 175.800 0.004 0.000 1.097 128 F CA 1.524 59.528 58.000 0.006 0.000 1.264 128 F CB -0.287 38.717 39.000 0.007 0.000 1.001 128 F HN 0.014 nan 8.300 nan 0.000 0.479 129 N N 1.030 119.696 118.700 -0.056 0.000 2.104 129 N HA -0.189 3.854 4.740 -1.162 0.000 0.190 129 N C 2.077 177.490 175.510 -0.162 0.000 1.024 129 N CA 1.498 54.466 53.050 -0.137 0.000 0.853 129 N CB -0.964 37.526 38.487 0.005 0.000 1.008 129 N HN 0.448 nan 8.380 nan 0.000 0.424 130 A N 1.390 124.151 122.820 -0.100 0.000 1.917 130 A HA -0.185 3.438 4.320 -1.162 0.000 0.219 130 A C 2.185 179.693 177.584 -0.127 0.000 1.182 130 A CA 1.621 53.607 52.037 -0.086 0.000 0.633 130 A CB -0.454 18.520 19.000 -0.043 0.000 0.819 130 A HN 0.276 nan 8.150 nan 0.000 0.448 131 K N -0.559 119.732 120.400 -0.182 0.000 2.097 131 K HA -0.074 3.549 4.320 -1.162 0.000 0.205 131 K C 1.972 178.431 176.600 -0.235 0.000 1.050 131 K CA 1.352 57.528 56.287 -0.186 0.000 0.938 131 K CB -0.353 32.048 32.500 -0.166 0.000 0.718 131 K HN 0.508 nan 8.250 nan 0.000 0.442 132 V N -0.218 119.473 119.914 -0.371 0.000 2.548 132 V HA -0.169 3.254 4.120 -1.162 0.000 0.249 132 V C 1.880 177.877 176.094 -0.162 0.000 1.055 132 V CA 1.260 63.385 62.300 -0.292 0.000 1.065 132 V CB -0.372 31.227 31.823 -0.374 0.000 0.681 132 V HN 0.180 nan 8.190 nan 0.000 0.462 133 R N -0.093 120.323 120.500 -0.141 0.000 2.120 133 R HA -0.138 3.505 4.340 -1.162 0.000 0.234 133 R C 2.522 178.781 176.300 -0.067 0.000 1.123 133 R CA 2.030 58.079 56.100 -0.085 0.000 0.975 133 R CB -0.449 29.809 30.300 -0.069 0.000 0.866 133 R HN 0.686 nan 8.270 nan 0.000 0.446 134 Q N 0.669 120.426 119.800 -0.073 0.000 2.047 134 Q HA -0.255 3.388 4.340 -1.162 0.000 0.211 134 Q C 1.962 177.933 176.000 -0.047 0.000 1.005 134 Q CA 1.859 57.629 55.803 -0.054 0.000 0.866 134 Q CB -0.195 28.511 28.738 -0.054 0.000 0.938 134 Q HN 0.297 nan 8.270 nan 0.000 0.414 135 K N 0.089 120.456 120.400 -0.055 0.000 2.211 135 K HA -0.016 3.606 4.320 -1.162 0.000 0.203 135 K C 0.406 176.986 176.600 -0.034 0.000 1.050 135 K CA 0.693 56.955 56.287 -0.042 0.000 0.945 135 K CB 0.094 32.566 32.500 -0.047 0.000 0.732 135 K HN 0.131 nan 8.250 nan 0.000 0.451 136 T N 4.416 118.946 114.554 -0.040 0.000 2.771 136 T HA 0.066 3.719 4.350 -1.162 0.000 0.277 136 T C -1.681 173.006 174.700 -0.022 0.000 0.919 136 T CA -1.086 60.996 62.100 -0.030 0.000 1.163 136 T CB 0.304 69.153 68.868 -0.033 0.000 0.876 136 T HN 0.212 nan 8.240 nan 0.000 0.545 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726