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 3izb_1_I DATA FIRST_RESID 18 DATA SEQUENCE AVAHVKAGKG LIKVNGSPIT LVEPEILRFK VYEPLLLVGL DKFSNIDIRV DATA SEQUENCE RVTGGGHVSQ VYAIRQAIAK GLVAYHQKYV DEQSKNELKK AFTSYDRTLL DATA SEQUENCE IADSRRPEPK KFGGKGARSR FQKSYR 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.556 177.584 -0.047 0.000 1.274 18 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 18 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 19 V N -0.283 119.580 119.914 -0.085 0.000 2.588 19 V HA 0.846 4.966 4.120 0.000 0.000 0.304 19 V C -0.037 175.891 176.094 -0.276 0.000 1.042 19 V CA 0.234 62.442 62.300 -0.154 0.000 0.877 19 V CB 1.388 33.157 31.823 -0.090 0.000 0.996 19 V HN 2.191 nan 8.190 nan 0.000 0.425 20 A N 3.887 126.405 122.820 -0.504 0.000 2.579 20 A HA 0.663 4.983 4.320 0.000 0.000 0.288 20 A C -1.237 176.046 177.584 -0.502 0.000 1.079 20 A CA -0.555 51.258 52.037 -0.373 0.000 0.889 20 A CB 0.601 19.501 19.000 -0.166 0.000 1.439 20 A HN 0.832 nan 8.150 nan 0.000 0.399 21 H N 1.629 120.713 119.070 0.023 0.000 2.646 21 H HA 0.533 5.089 4.556 0.000 0.000 0.328 21 H C -0.947 174.402 175.328 0.034 0.000 0.998 21 H CA -0.637 55.426 56.048 0.025 0.000 1.225 21 H CB 1.692 31.471 29.762 0.027 0.000 1.457 21 H HN 0.355 nan 8.280 nan 0.000 0.505 22 V N 3.897 123.883 119.914 0.120 0.000 2.376 22 V HA 0.355 4.475 4.120 0.000 0.000 0.287 22 V C 0.068 176.212 176.094 0.084 0.000 1.015 22 V CA -0.784 61.567 62.300 0.085 0.000 0.834 22 V CB 1.582 33.435 31.823 0.049 0.000 1.001 22 V HN 0.558 nan 8.190 nan 0.000 0.428 23 K N 3.301 123.755 120.400 0.089 0.000 2.502 23 K HA 0.784 5.104 4.320 0.000 0.000 0.254 23 K C -0.588 176.054 176.600 0.070 0.000 0.947 23 K CA -0.415 55.914 56.287 0.069 0.000 0.834 23 K CB 2.412 34.953 32.500 0.069 0.000 1.112 23 K HN 0.804 nan 8.250 nan 0.000 0.427 24 A N 2.585 125.431 122.820 0.043 0.000 2.258 24 A HA 0.549 4.869 4.320 0.000 0.000 0.316 24 A C 0.756 178.347 177.584 0.012 0.000 1.279 24 A CA -0.426 51.641 52.037 0.050 0.000 0.876 24 A CB 0.936 19.956 19.000 0.033 0.000 1.170 24 A HN 0.874 nan 8.150 nan 0.000 0.520 25 G N 1.336 110.169 108.800 0.054 0.000 2.707 25 G HA2 0.294 4.255 3.960 0.000 0.000 0.204 25 G HA3 0.294 4.255 3.960 0.000 0.000 0.204 25 G C 0.113 174.922 174.900 -0.152 0.000 1.435 25 G CA 0.599 45.621 45.100 -0.129 0.000 0.890 25 G HN 0.959 nan 8.290 nan 0.000 0.552 26 K N -2.088 118.353 120.400 0.068 0.000 5.099 26 K HA 0.187 4.507 4.320 0.000 0.000 0.704 26 K C -0.616 175.994 176.600 0.016 0.000 2.391 26 K CA 0.251 56.496 56.287 -0.070 0.000 1.857 26 K CB -1.364 31.031 32.500 -0.175 0.000 3.037 26 K HN 1.536 nan 8.250 nan 0.000 0.160 27 G N 2.282 111.109 108.800 0.046 0.000 1.895 27 G HA2 0.474 4.434 3.960 0.000 0.000 0.302 27 G HA3 0.474 4.434 3.960 0.000 0.000 0.302 27 G C -0.924 174.028 174.900 0.086 0.000 1.691 27 G CA -0.527 44.601 45.100 0.046 0.000 0.929 27 G HN 0.662 nan 8.290 nan 0.000 0.629 28 L N 0.363 121.582 121.223 -0.007 0.000 0.585 28 L HA -0.206 4.134 4.340 0.000 0.000 0.356 28 L C 0.763 177.645 176.870 0.020 0.000 0.995 28 L CA -0.168 54.709 54.840 0.062 0.000 1.223 28 L CB -0.251 41.870 42.059 0.104 0.000 0.010 28 L HN 0.659 nan 8.230 nan 0.000 0.091 29 I N 1.688 122.288 120.570 0.050 0.000 2.813 29 I HA 0.272 4.442 4.170 0.000 0.000 0.287 29 I C 0.374 176.572 176.117 0.135 0.000 1.196 29 I CA 0.162 61.479 61.300 0.029 0.000 1.421 29 I CB 0.375 38.401 38.000 0.044 0.000 1.365 29 I HN 0.455 nan 8.210 nan 0.000 0.591 30 K N 2.674 123.112 120.400 0.064 0.000 9.664 30 K HA -0.002 4.318 4.320 0.000 0.000 1.066 30 K C -1.852 174.755 176.600 0.012 0.000 1.999 30 K CA -0.332 56.032 56.287 0.128 0.000 1.126 30 K CB -0.024 32.666 32.500 0.316 0.000 1.933 30 K HN 0.347 nan 8.250 nan 0.000 0.402 31 V N 3.194 123.132 119.914 0.041 0.000 2.407 31 V HA 0.360 4.480 4.120 0.000 0.000 0.291 31 V C -0.119 176.005 176.094 0.049 0.000 1.018 31 V CA -0.813 61.492 62.300 0.008 0.000 0.842 31 V CB 1.678 33.492 31.823 -0.014 0.000 0.996 31 V HN 0.567 nan 8.190 nan 0.000 0.426 32 N N 3.642 122.402 118.700 0.101 0.000 2.511 32 N HA 0.430 5.170 4.740 0.000 0.000 0.249 32 N C 0.020 175.575 175.510 0.075 0.000 0.971 32 N CA -0.147 52.958 53.050 0.093 0.000 0.938 32 N CB 2.373 40.956 38.487 0.161 0.000 1.131 32 N HN 0.873 nan 8.380 nan 0.000 0.505 33 G N 0.723 109.545 108.800 0.036 0.000 2.319 33 G HA2 0.343 4.303 3.960 0.000 0.000 0.308 33 G HA3 0.343 4.303 3.960 0.000 0.000 0.308 33 G C -0.280 174.648 174.900 0.047 0.000 1.117 33 G CA -0.387 44.736 45.100 0.039 0.000 0.903 33 G HN 0.382 nan 8.290 nan 0.000 0.436 34 S N 3.189 118.928 115.700 0.065 0.000 2.640 34 S HA 0.718 5.188 4.470 0.000 0.000 0.320 34 S C -2.990 171.652 174.600 0.071 0.000 1.097 34 S CA -1.496 56.754 58.200 0.083 0.000 1.092 34 S CB 2.858 66.114 63.200 0.094 0.000 0.988 34 S HN 0.447 nan 8.310 nan 0.000 0.470 35 P HA 0.601 nan 4.420 nan 0.000 0.306 35 P C -1.097 176.226 177.300 0.039 0.000 1.415 35 P CA -0.571 62.533 63.100 0.006 0.000 0.959 35 P CB 1.114 32.785 31.700 -0.049 0.000 1.003 36 I N 2.515 123.095 120.570 0.018 0.000 2.418 36 I HA 0.465 4.635 4.170 0.000 0.000 0.287 36 I C -0.025 176.102 176.117 0.016 0.000 1.008 36 I CA -0.611 60.742 61.300 0.089 0.000 1.104 36 I CB 2.147 40.191 38.000 0.072 0.000 1.264 36 I HN 0.199 nan 8.210 nan 0.000 0.438 37 T N 4.679 119.284 114.554 0.085 0.000 2.809 37 T HA 0.645 4.995 4.350 0.000 0.000 0.284 37 T C -0.477 174.273 174.700 0.083 0.000 0.992 37 T CA -0.723 61.398 62.100 0.035 0.000 0.957 37 T CB 1.430 70.299 68.868 0.001 0.000 0.942 37 T HN 0.348 nan 8.240 nan 0.000 0.439 38 L N 3.827 125.076 121.223 0.043 0.000 2.289 38 L HA 0.857 5.197 4.340 0.000 0.000 0.285 38 L C -0.148 176.747 176.870 0.042 0.000 1.049 38 L CA -0.705 54.161 54.840 0.043 0.000 0.804 38 L CB 1.022 43.097 42.059 0.026 0.000 1.195 38 L HN 0.625 nan 8.230 nan 0.000 0.428 39 V N 0.217 120.155 119.914 0.041 0.000 3.209 39 V HA 0.119 4.240 4.120 0.000 0.000 0.306 39 V C -0.701 175.392 176.094 -0.001 0.000 1.707 39 V CA -1.271 61.050 62.300 0.035 0.000 0.982 39 V CB 0.940 32.789 31.823 0.043 0.000 1.040 39 V HN 0.682 nan 8.190 nan 0.000 0.485 40 E N 3.413 123.582 120.200 -0.052 0.000 2.641 40 E HA 0.018 4.368 4.350 0.000 0.000 0.272 40 E C -2.298 174.167 176.600 -0.226 0.000 0.990 40 E CA -0.326 55.952 56.400 -0.203 0.000 0.971 40 E CB 0.055 29.674 29.700 -0.135 0.000 0.967 40 E HN 0.473 nan 8.360 nan 0.000 0.464 41 P HA 0.154 nan 4.420 nan 0.000 0.219 41 P C -1.015 176.172 177.300 -0.188 0.000 1.847 41 P CA 0.064 63.046 63.100 -0.197 0.000 1.059 41 P CB 0.183 31.779 31.700 -0.174 0.000 1.900 42 E N 2.008 122.100 120.200 -0.180 0.000 2.202 42 E HA 0.588 4.938 4.350 0.000 0.000 0.272 42 E C -0.061 176.431 176.600 -0.180 0.000 0.951 42 E CA -0.929 55.361 56.400 -0.184 0.000 0.813 42 E CB 1.924 31.518 29.700 -0.177 0.000 1.151 42 E HN 0.299 nan 8.360 nan 0.000 0.398 43 I N 2.568 123.062 120.570 -0.127 0.000 2.647 43 I HA 0.400 4.570 4.170 0.000 0.000 0.295 43 I C -0.729 175.368 176.117 -0.034 0.000 1.078 43 I CA -0.828 60.392 61.300 -0.134 0.000 1.048 43 I CB 1.497 39.449 38.000 -0.080 0.000 1.239 43 I HN 0.252 nan 8.210 nan 0.000 0.421 44 L N 4.970 126.128 121.223 -0.108 0.000 2.354 44 L HA 0.693 5.033 4.340 0.000 0.000 0.269 44 L C -0.646 176.226 176.870 0.003 0.000 1.005 44 L CA -0.846 53.981 54.840 -0.022 0.000 0.819 44 L CB 2.287 44.329 42.059 -0.029 0.000 1.311 44 L HN 0.543 nan 8.230 nan 0.000 0.423 45 R N 1.803 122.334 120.500 0.052 0.000 2.522 45 R HA 0.409 4.749 4.340 0.000 0.000 0.283 45 R C -0.899 175.528 176.300 0.212 0.000 1.074 45 R CA -0.761 55.379 56.100 0.067 0.000 0.925 45 R CB 1.639 31.991 30.300 0.088 0.000 1.205 45 R HN 0.604 nan 8.270 nan 0.000 0.436 46 F N 1.456 121.400 119.950 -0.011 0.000 3.069 46 F HA -0.359 4.168 4.527 0.000 0.000 0.285 46 F C 0.141 175.932 175.800 -0.014 0.000 0.827 46 F CA 1.122 59.115 58.000 -0.012 0.000 1.108 46 F CB -1.144 37.838 39.000 -0.029 0.000 1.252 46 F HN 0.729 nan 8.300 nan 0.000 0.483 47 K N -1.570 118.908 120.400 0.130 0.000 3.244 47 K HA -0.071 4.249 4.320 0.000 0.000 0.270 47 K C -0.865 175.736 176.600 0.001 0.000 1.016 47 K CA 0.667 57.002 56.287 0.081 0.000 0.754 47 K CB -1.513 31.034 32.500 0.078 0.000 1.326 47 K HN 0.211 nan 8.250 nan 0.000 0.465 48 V N 0.603 120.505 119.914 -0.020 0.000 2.969 48 V HA 0.275 4.395 4.120 0.000 0.000 0.304 48 V C -0.457 175.601 176.094 -0.059 0.000 1.192 48 V CA -1.141 61.104 62.300 -0.092 0.000 0.962 48 V CB 1.379 33.196 31.823 -0.011 0.000 1.045 48 V HN 0.130 nan 8.190 nan 0.000 0.428 49 Y N 1.676 121.971 120.300 -0.008 0.000 2.411 49 Y HA 0.148 4.698 4.550 0.000 0.000 0.333 49 Y C 1.575 177.455 175.900 -0.033 0.000 1.186 49 Y CA 0.210 58.293 58.100 -0.028 0.000 1.381 49 Y CB 0.546 38.986 38.460 -0.033 0.000 1.273 49 Y HN 0.881 nan 8.280 nan 0.000 0.546 50 E N 3.781 124.078 120.200 0.161 0.000 2.047 50 E HA -0.125 4.225 4.350 0.000 0.000 0.191 50 E C -0.914 175.704 176.600 0.029 0.000 0.987 50 E CA 0.904 57.338 56.400 0.057 0.000 0.799 50 E CB -0.593 29.127 29.700 0.033 0.000 0.752 50 E HN 0.505 nan 8.360 nan 0.000 0.449 51 P HA -0.072 nan 4.420 nan 0.000 0.220 51 P C 1.516 178.829 177.300 0.021 0.000 1.152 51 P CA 0.939 64.053 63.100 0.023 0.000 0.812 51 P CB 0.011 31.714 31.700 0.005 0.000 0.792 52 L N -1.233 120.011 121.223 0.034 0.000 2.127 52 L HA -0.004 4.336 4.340 0.000 0.000 0.203 52 L C 2.749 179.621 176.870 0.002 0.000 1.080 52 L CA 0.782 55.640 54.840 0.030 0.000 0.768 52 L CB -0.846 41.253 42.059 0.066 0.000 0.924 52 L HN -0.123 nan 8.230 nan 0.000 0.444 53 L N -0.293 120.923 121.223 -0.012 0.000 2.056 53 L HA -0.141 4.199 4.340 0.000 0.000 0.207 53 L C 1.568 178.378 176.870 -0.099 0.000 1.078 53 L CA 1.276 56.078 54.840 -0.063 0.000 0.749 53 L CB 0.066 42.074 42.059 -0.086 0.000 0.901 53 L HN 0.289 nan 8.230 nan 0.000 0.433 54 L N -0.317 120.840 121.223 -0.110 0.000 3.017 54 L HA 0.185 4.525 4.340 0.000 0.000 0.255 54 L C -0.084 176.785 176.870 -0.003 0.000 1.247 54 L CA -0.661 54.068 54.840 -0.185 0.000 1.038 54 L CB 0.751 42.435 42.059 -0.625 0.000 1.380 54 L HN -0.139 nan 8.230 nan 0.000 0.548 55 V N 1.778 121.715 119.914 0.038 0.000 3.738 55 V HA -0.261 3.860 4.120 0.000 0.000 0.430 55 V C 1.297 177.449 176.094 0.097 0.000 1.624 55 V CA 1.419 63.746 62.300 0.046 0.000 2.032 55 V CB -0.808 31.019 31.823 0.006 0.000 1.891 55 V HN 0.894 nan 8.190 nan 0.000 0.493 56 G N 3.389 112.258 108.800 0.116 0.000 2.401 56 G HA2 -0.090 3.870 3.960 0.000 0.000 0.283 56 G HA3 -0.090 3.870 3.960 0.000 0.000 0.283 56 G C -0.727 174.336 174.900 0.273 0.000 1.117 56 G CA 0.323 45.517 45.100 0.157 0.000 1.051 56 G HN 1.924 nan 8.290 nan 0.000 0.510 57 L N -1.705 119.627 121.223 0.181 0.000 2.465 57 L HA 0.922 5.262 4.340 0.000 0.000 0.257 57 L C -0.404 176.484 176.870 0.031 0.000 0.988 57 L CA -0.780 54.164 54.840 0.173 0.000 0.827 57 L CB 1.929 44.137 42.059 0.249 0.000 1.397 57 L HN 0.052 nan 8.230 nan 0.000 0.410 58 D N 0.438 120.801 120.400 -0.061 0.000 1.756 58 D HA -0.033 4.607 4.640 0.000 0.000 0.648 58 D C 0.774 176.974 176.300 -0.168 0.000 0.769 58 D CA 0.131 54.084 54.000 -0.077 0.000 1.133 58 D CB 0.489 41.247 40.800 -0.071 0.000 1.444 58 D HN 0.558 nan 8.370 nan 0.000 0.482 59 K N 0.478 120.686 120.400 -0.321 0.000 2.296 59 K HA 0.084 4.404 4.320 0.000 0.000 0.200 59 K C 1.653 177.836 176.600 -0.696 0.000 1.048 59 K CA 0.613 56.605 56.287 -0.491 0.000 0.966 59 K CB 0.093 32.214 32.500 -0.631 0.000 0.754 59 K HN -0.002 nan 8.250 nan 0.000 0.466 60 F N 1.632 121.557 119.950 -0.042 0.000 2.134 60 F HA -0.192 4.335 4.527 0.000 0.000 0.299 60 F C 2.699 178.472 175.800 -0.044 0.000 1.097 60 F CA 1.400 59.377 58.000 -0.038 0.000 1.264 60 F CB -0.964 38.026 39.000 -0.016 0.000 1.001 60 F HN 0.025 nan 8.300 nan 0.000 0.479 61 S N 0.021 115.728 115.700 0.012 0.000 2.469 61 S HA -0.183 4.287 4.470 0.000 0.000 0.238 61 S C 1.773 176.351 174.600 -0.037 0.000 0.998 61 S CA 0.973 59.175 58.200 0.002 0.000 0.957 61 S CB -0.779 62.414 63.200 -0.010 0.000 0.764 61 S HN 0.315 nan 8.310 nan 0.000 0.514 62 N N 2.275 120.921 118.700 -0.091 0.000 2.096 62 N HA -0.133 4.607 4.740 0.000 0.000 0.195 62 N C 1.378 176.837 175.510 -0.086 0.000 1.017 62 N CA 1.776 54.756 53.050 -0.117 0.000 0.870 62 N CB -0.650 37.718 38.487 -0.199 0.000 1.024 62 N HN 0.479 nan 8.380 nan 0.000 0.434 63 I N 1.199 121.741 120.570 -0.047 0.000 2.286 63 I HA -0.175 3.995 4.170 0.000 0.000 0.245 63 I C 1.448 177.556 176.117 -0.016 0.000 1.104 63 I CA 1.110 62.393 61.300 -0.027 0.000 1.397 63 I CB -0.217 37.797 38.000 0.022 0.000 1.072 63 I HN 0.016 nan 8.210 nan 0.000 0.417 64 D N 0.571 120.969 120.400 -0.004 0.000 2.310 64 D HA -0.093 4.547 4.640 0.000 0.000 0.212 64 D C 2.262 178.561 176.300 -0.002 0.000 0.965 64 D CA 1.062 55.061 54.000 -0.001 0.000 0.879 64 D CB -0.137 40.667 40.800 0.006 0.000 0.921 64 D HN 0.386 nan 8.370 nan 0.000 0.510 65 I N 0.578 121.144 120.570 -0.007 0.000 2.208 65 I HA -0.236 3.934 4.170 0.000 0.000 0.245 65 I C 1.955 178.082 176.117 0.017 0.000 1.097 65 I CA 1.251 62.552 61.300 0.001 0.000 1.363 65 I CB -0.294 37.702 38.000 -0.007 0.000 1.051 65 I HN -0.093 nan 8.210 nan 0.000 0.413 66 R N 0.076 120.587 120.500 0.018 0.000 2.362 66 R HA 0.196 4.536 4.340 0.000 0.000 0.227 66 R C 1.053 177.371 176.300 0.029 0.000 0.905 66 R CA 0.066 56.189 56.100 0.038 0.000 1.067 66 R CB 0.533 30.858 30.300 0.042 0.000 1.078 66 R HN 0.194 nan 8.270 nan 0.000 0.516 67 V N 0.400 120.323 119.914 0.016 0.000 3.376 67 V HA 0.184 4.304 4.120 0.000 0.000 0.313 67 V C 1.220 177.324 176.094 0.017 0.000 1.393 67 V CA 0.364 62.671 62.300 0.011 0.000 1.125 67 V CB -0.158 31.662 31.823 -0.005 0.000 1.037 67 V HN 0.203 nan 8.190 nan 0.000 0.440 68 R N -0.422 120.092 120.500 0.024 0.000 2.081 68 R HA 0.310 4.650 4.340 0.000 0.000 0.158 68 R C 0.308 176.633 176.300 0.042 0.000 1.886 68 R CA -0.061 56.057 56.100 0.030 0.000 1.479 68 R CB -0.046 30.267 30.300 0.021 0.000 1.254 68 R HN 0.193 nan 8.270 nan 0.000 0.475 69 V N 3.058 123.000 119.914 0.047 0.000 2.420 69 V HA -0.025 4.095 4.120 0.000 0.000 0.274 69 V C 0.425 176.581 176.094 0.102 0.000 1.003 69 V CA 1.701 64.040 62.300 0.066 0.000 1.092 69 V CB 0.125 31.981 31.823 0.055 0.000 1.002 69 V HN 0.975 nan 8.190 nan 0.000 0.473 70 T N 0.155 114.782 114.554 0.121 0.000 4.237 70 T HA 0.023 4.373 4.350 0.000 0.000 0.277 70 T C 1.358 176.102 174.700 0.074 0.000 1.475 70 T CA 0.248 62.416 62.100 0.113 0.000 1.811 70 T CB -1.052 67.816 68.868 0.000 0.000 0.964 70 T HN 1.788 nan 8.240 nan 0.000 0.835 71 G N 1.331 110.170 108.800 0.065 0.000 2.159 71 G HA2 0.161 4.121 3.960 0.000 0.000 0.256 71 G HA3 0.161 4.121 3.960 0.000 0.000 0.256 71 G C 0.393 175.317 174.900 0.040 0.000 0.977 71 G CA 0.170 45.303 45.100 0.055 0.000 0.652 71 G HN 1.647 nan 8.290 nan 0.000 0.531 72 G N -0.796 108.020 108.800 0.027 0.000 2.422 72 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 72 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 72 G C 0.684 175.607 174.900 0.039 0.000 1.210 72 G CA 0.422 45.532 45.100 0.016 0.000 0.930 72 G HN 1.022 nan 8.290 nan 0.000 0.468 73 G N 0.414 109.263 108.800 0.083 0.000 2.797 73 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 73 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 73 G C 0.370 175.369 174.900 0.166 0.000 1.236 73 G CA -0.276 44.903 45.100 0.132 0.000 0.833 73 G HN 0.679 nan 8.290 nan 0.000 0.624 74 H N 1.335 120.391 119.070 -0.023 0.000 3.224 74 H HA 0.314 4.870 4.556 0.000 0.000 0.265 74 H C 0.491 175.803 175.328 -0.027 0.000 1.461 74 H CA 0.248 56.282 56.048 -0.022 0.000 1.509 74 H CB 0.528 30.279 29.762 -0.018 0.000 1.686 74 H HN 0.268 nan 8.280 nan 0.000 0.514 75 V N -0.560 119.400 119.914 0.077 0.000 3.758 75 V HA 0.051 4.171 4.120 0.000 0.000 0.266 75 V C 0.117 176.219 176.094 0.014 0.000 1.759 75 V CA -0.144 62.170 62.300 0.024 0.000 1.151 75 V CB 0.416 32.227 31.823 -0.020 0.000 0.966 75 V HN 0.421 nan 8.190 nan 0.000 0.361 76 S N 0.463 116.168 115.700 0.009 0.000 2.779 76 S HA 0.657 5.127 4.470 0.000 0.000 0.293 76 S C -0.908 173.675 174.600 -0.028 0.000 1.150 76 S CA -0.365 57.835 58.200 0.001 0.000 1.057 76 S CB 1.570 64.770 63.200 -0.000 0.000 1.021 76 S HN 0.411 nan 8.310 nan 0.000 0.485 77 Q N 2.336 122.130 119.800 -0.010 0.000 2.398 77 Q HA 0.425 4.765 4.340 0.000 0.000 0.251 77 Q C -0.908 175.036 176.000 -0.092 0.000 0.999 77 Q CA -0.591 55.164 55.803 -0.080 0.000 0.874 77 Q CB 1.649 30.384 28.738 -0.006 0.000 1.215 77 Q HN 0.641 nan 8.270 nan 0.000 0.470 78 V N 4.206 124.020 119.914 -0.167 0.000 2.432 78 V HA 0.196 4.316 4.120 0.000 0.000 0.275 78 V C -0.783 175.151 176.094 -0.266 0.000 1.043 78 V CA -0.282 61.963 62.300 -0.093 0.000 0.925 78 V CB 0.195 31.986 31.823 -0.055 0.000 0.985 78 V HN 0.609 nan 8.190 nan 0.000 0.466 79 Y N 3.296 123.603 120.300 0.011 0.000 2.328 79 Y HA 0.708 5.258 4.550 0.000 0.000 0.333 79 Y C 0.327 176.227 175.900 -0.000 0.000 0.958 79 Y CA -0.417 57.688 58.100 0.008 0.000 1.167 79 Y CB 1.864 40.323 38.460 -0.001 0.000 1.151 79 Y HN 0.701 nan 8.280 nan 0.000 0.470 80 A N 4.770 127.645 122.820 0.092 0.000 2.393 80 A HA 0.878 5.198 4.320 0.000 0.000 0.306 80 A C -1.268 176.307 177.584 -0.016 0.000 1.050 80 A CA -0.673 51.384 52.037 0.035 0.000 0.724 80 A CB 0.986 19.991 19.000 0.009 0.000 1.248 80 A HN 0.725 nan 8.150 nan 0.000 0.424 81 I N 1.920 122.446 120.570 -0.074 0.000 2.468 81 I HA 0.396 4.566 4.170 0.000 0.000 0.285 81 I C -0.279 175.654 176.117 -0.306 0.000 1.039 81 I CA -0.390 60.790 61.300 -0.200 0.000 1.074 81 I CB 2.024 39.957 38.000 -0.111 0.000 1.228 81 I HN 0.663 nan 8.210 nan 0.000 0.436 82 R N 5.365 125.472 120.500 -0.655 0.000 2.338 82 R HA 0.542 4.882 4.340 0.000 0.000 0.317 82 R C -0.826 175.087 176.300 -0.645 0.000 0.968 82 R CA -0.576 55.214 56.100 -0.516 0.000 0.849 82 R CB 1.710 31.739 30.300 -0.453 0.000 1.128 82 R HN 0.534 nan 8.270 nan 0.000 0.448 83 Q N 1.865 121.530 119.800 -0.224 0.000 2.490 83 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 83 Q C -1.378 174.650 176.000 0.046 0.000 0.997 83 Q CA -0.552 55.208 55.803 -0.071 0.000 0.709 83 Q CB 2.168 30.892 28.738 -0.022 0.000 1.255 83 Q HN 0.836 nan 8.270 nan 0.000 0.486 84 A N 3.000 125.898 122.820 0.129 0.000 2.441 84 A HA 0.226 4.547 4.320 0.000 0.000 0.666 84 A C -1.129 176.521 177.584 0.109 0.000 0.212 84 A CA -0.743 51.361 52.037 0.112 0.000 0.178 84 A CB -0.978 18.065 19.000 0.072 0.000 3.848 84 A HN 0.490 nan 8.150 nan 0.000 0.538 85 I N -0.827 119.817 120.570 0.123 0.000 1.730 85 I HA 0.493 4.663 4.170 0.000 0.000 0.317 85 I C 0.892 177.085 176.117 0.126 0.000 2.991 85 I CA 0.309 61.676 61.300 0.113 0.000 0.997 85 I CB 0.382 38.448 38.000 0.110 0.000 2.337 85 I HN 2.445 nan 8.210 nan 0.000 0.686 86 A N 4.280 127.165 122.820 0.109 0.000 2.405 86 A HA -0.310 4.010 4.320 0.000 0.000 0.298 86 A C 1.701 179.364 177.584 0.131 0.000 1.425 86 A CA 2.019 54.122 52.037 0.109 0.000 0.881 86 A CB -1.568 17.495 19.000 0.106 0.000 1.001 86 A HN 0.850 nan 8.150 nan 0.000 0.386 87 K N -2.259 118.228 120.400 0.146 0.000 3.275 87 K HA -0.410 3.910 4.320 0.000 0.000 0.192 87 K C 1.864 178.631 176.600 0.278 0.000 0.859 87 K CA 2.400 58.807 56.287 0.200 0.000 0.751 87 K CB -1.329 31.294 32.500 0.205 0.000 1.759 87 K HN 0.993 nan 8.250 nan 0.000 0.569 88 G N 0.941 109.864 108.800 0.205 0.000 2.440 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 88 G C 1.437 176.429 174.900 0.152 0.000 1.154 88 G CA 1.009 46.199 45.100 0.150 0.000 0.767 88 G HN 0.172 nan 8.290 nan 0.000 0.552 89 L N 0.519 121.853 121.223 0.185 0.000 2.079 89 L HA -0.134 4.206 4.340 0.000 0.000 0.210 89 L C 3.031 180.036 176.870 0.225 0.000 1.081 89 L CA 0.756 55.738 54.840 0.237 0.000 0.752 89 L CB -0.714 41.483 42.059 0.230 0.000 0.896 89 L HN 0.120 nan 8.230 nan 0.000 0.433 90 V N 0.353 120.327 119.914 0.101 0.000 2.324 90 V HA -0.339 3.781 4.120 0.000 0.000 0.250 90 V C 2.836 178.611 176.094 -0.531 0.000 1.060 90 V CA 1.883 64.081 62.300 -0.171 0.000 1.042 90 V CB -1.179 30.688 31.823 0.074 0.000 0.650 90 V HN 0.510 nan 8.190 nan 0.000 0.450 91 A N -0.975 121.737 122.820 -0.181 0.000 1.940 91 A HA -0.227 4.093 4.320 0.000 0.000 0.219 91 A C 2.066 179.492 177.584 -0.263 0.000 1.176 91 A CA 1.950 53.880 52.037 -0.178 0.000 0.631 91 A CB -0.766 18.079 19.000 -0.259 0.000 0.814 91 A HN 0.585 nan 8.150 nan 0.000 0.446 92 Y N -0.027 120.092 120.300 -0.303 0.000 2.181 92 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 92 Y C 2.499 178.222 175.900 -0.295 0.000 1.146 92 Y CA 2.067 60.014 58.100 -0.254 0.000 1.164 92 Y CB -0.728 37.754 38.460 0.036 0.000 0.982 92 Y HN 0.601 nan 8.280 nan 0.000 0.515 93 H N -1.314 117.903 119.070 0.244 0.000 2.321 93 H HA -0.190 4.366 4.556 0.000 0.000 0.300 93 H C 2.214 177.665 175.328 0.205 0.000 1.087 93 H CA 1.085 57.339 56.048 0.344 0.000 1.319 93 H CB -0.216 29.692 29.762 0.243 0.000 1.379 93 H HN 0.282 nan 8.280 nan 0.000 0.501 94 Q N 1.745 121.613 119.800 0.114 0.000 2.061 94 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 94 Q C 1.864 177.891 176.000 0.044 0.000 0.984 94 Q CA 1.612 57.458 55.803 0.072 0.000 0.846 94 Q CB 0.041 28.787 28.738 0.013 0.000 0.902 94 Q HN 0.515 nan 8.270 nan 0.000 0.421 95 K N -0.538 119.828 120.400 -0.057 0.000 2.057 95 K HA -0.182 4.139 4.320 0.000 0.000 0.207 95 K C 2.095 178.682 176.600 -0.022 0.000 1.049 95 K CA 1.769 58.003 56.287 -0.087 0.000 0.931 95 K CB -0.356 32.017 32.500 -0.212 0.000 0.714 95 K HN 0.263 nan 8.250 nan 0.000 0.440 96 Y N 0.924 121.285 120.300 0.102 0.000 2.165 96 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 96 Y C 2.387 178.340 175.900 0.088 0.000 1.155 96 Y CA 0.900 59.060 58.100 0.099 0.000 1.164 96 Y CB -0.964 37.561 38.460 0.107 0.000 0.978 96 Y HN -0.194 nan 8.280 nan 0.000 0.513 97 V N 0.298 120.370 119.914 0.264 0.000 2.295 97 V HA -0.286 3.834 4.120 0.000 0.000 0.246 97 V C 1.873 178.054 176.094 0.145 0.000 1.049 97 V CA 2.119 64.529 62.300 0.183 0.000 1.024 97 V CB -0.616 31.299 31.823 0.154 0.000 0.648 97 V HN 0.415 nan 8.190 nan 0.000 0.447 98 D N -0.245 120.227 120.400 0.120 0.000 2.144 98 D HA -0.137 4.503 4.640 0.000 0.000 0.199 98 D C 2.230 178.591 176.300 0.102 0.000 0.984 98 D CA 1.083 55.141 54.000 0.098 0.000 0.834 98 D CB -0.092 40.749 40.800 0.068 0.000 0.955 98 D HN 0.477 nan 8.370 nan 0.000 0.465 99 E N 1.061 121.328 120.200 0.113 0.000 2.046 99 E HA -0.121 4.229 4.350 0.000 0.000 0.190 99 E C 2.199 178.873 176.600 0.124 0.000 0.982 99 E CA 0.599 57.072 56.400 0.122 0.000 0.800 99 E CB -0.285 29.492 29.700 0.130 0.000 0.756 99 E HN 0.470 nan 8.360 nan 0.000 0.449 100 Q N 0.764 120.642 119.800 0.130 0.000 2.124 100 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 100 Q C 2.361 178.407 176.000 0.077 0.000 0.977 100 Q CA 1.800 57.666 55.803 0.105 0.000 0.850 100 Q CB -0.194 28.606 28.738 0.103 0.000 0.901 100 Q HN 0.252 nan 8.270 nan 0.000 0.429 101 S N 1.350 117.107 115.700 0.095 0.000 2.348 101 S HA -0.183 4.287 4.470 0.000 0.000 0.221 101 S C 1.774 176.393 174.600 0.031 0.000 1.033 101 S CA 1.107 59.362 58.200 0.092 0.000 1.010 101 S CB -0.278 63.053 63.200 0.220 0.000 0.891 101 S HN 0.253 nan 8.310 nan 0.000 0.442 102 K N 1.673 122.108 120.400 0.059 0.000 2.063 102 K HA -0.058 4.262 4.320 0.000 0.000 0.208 102 K C 2.108 178.725 176.600 0.028 0.000 1.048 102 K CA 1.532 57.835 56.287 0.027 0.000 0.928 102 K CB -0.467 32.046 32.500 0.022 0.000 0.713 102 K HN 0.274 nan 8.250 nan 0.000 0.442 103 N N 1.259 120.000 118.700 0.068 0.000 2.149 103 N HA -0.166 4.574 4.740 0.000 0.000 0.188 103 N C 1.435 176.967 175.510 0.037 0.000 1.019 103 N CA 1.266 54.364 53.050 0.081 0.000 0.857 103 N CB -0.089 38.454 38.487 0.093 0.000 0.997 103 N HN 0.332 nan 8.380 nan 0.000 0.426 104 E N 0.090 120.284 120.200 -0.011 0.000 2.058 104 E HA -0.159 4.192 4.350 0.000 0.000 0.194 104 E C 1.854 178.418 176.600 -0.059 0.000 0.997 104 E CA 0.863 57.230 56.400 -0.055 0.000 0.801 104 E CB -0.198 29.418 29.700 -0.140 0.000 0.746 104 E HN 0.342 nan 8.360 nan 0.000 0.450 105 L N 0.698 121.876 121.223 -0.074 0.000 2.071 105 L HA -0.035 4.306 4.340 0.000 0.000 0.201 105 L C 0.881 177.729 176.870 -0.036 0.000 1.076 105 L CA 0.788 55.588 54.840 -0.067 0.000 0.755 105 L CB -0.041 41.975 42.059 -0.072 0.000 0.915 105 L HN -0.095 nan 8.230 nan 0.000 0.445 106 K N 1.832 122.210 120.400 -0.037 0.000 2.312 106 K HA 0.182 4.503 4.320 0.000 0.000 0.287 106 K C -0.612 176.044 176.600 0.092 0.000 1.062 106 K CA 0.099 56.399 56.287 0.023 0.000 0.934 106 K CB 0.633 33.120 32.500 -0.022 0.000 1.027 106 K HN 0.048 nan 8.250 nan 0.000 0.478 107 K N 2.326 122.784 120.400 0.097 0.000 2.423 107 K HA 0.343 4.664 4.320 0.000 0.000 0.234 107 K C -0.172 176.508 176.600 0.132 0.000 1.051 107 K CA -0.206 56.141 56.287 0.100 0.000 1.021 107 K CB 1.283 33.818 32.500 0.058 0.000 1.474 107 K HN 0.782 nan 8.250 nan 0.000 0.474 108 A N 1.778 124.718 122.820 0.199 0.000 2.369 108 A HA 0.031 4.351 4.320 0.000 0.000 0.207 108 A C 0.101 177.844 177.584 0.265 0.000 2.758 108 A CA -0.418 51.747 52.037 0.213 0.000 1.508 108 A CB -0.595 18.562 19.000 0.262 0.000 0.717 108 A HN 0.497 nan 8.150 nan 0.000 0.486 109 F N 2.537 122.569 119.950 0.138 0.000 2.713 109 F HA 0.128 4.655 4.527 0.000 0.000 0.294 109 F C 2.259 178.204 175.800 0.242 0.000 1.152 109 F CA 0.785 58.940 58.000 0.258 0.000 1.385 109 F CB 0.581 39.624 39.000 0.072 0.000 0.981 109 F HN 0.381 nan 8.300 nan 0.000 0.514 110 T N -3.284 111.421 114.554 0.252 0.000 2.867 110 T HA -0.151 4.200 4.350 0.000 0.000 0.268 110 T C 1.414 176.178 174.700 0.108 0.000 1.057 110 T CA 0.992 63.185 62.100 0.155 0.000 1.136 110 T CB -0.490 68.431 68.868 0.089 0.000 0.874 110 T HN 0.219 nan 8.240 nan 0.000 0.466 111 S N 0.236 115.958 115.700 0.036 0.000 3.983 111 S HA 0.433 4.903 4.470 0.000 0.000 0.194 111 S C -0.228 174.159 174.600 -0.356 0.000 1.464 111 S CA -0.895 57.218 58.200 -0.145 0.000 1.021 111 S CB -0.782 62.281 63.200 -0.229 0.000 1.424 111 S HN 0.583 nan 8.310 nan 0.000 0.473 112 Y N -0.619 119.686 120.300 0.008 0.000 2.510 112 Y HA 0.150 4.700 4.550 0.000 0.000 0.285 112 Y C 1.177 177.106 175.900 0.049 0.000 1.089 112 Y CA -0.338 57.780 58.100 0.030 0.000 1.007 112 Y CB -0.138 38.369 38.460 0.078 0.000 1.372 112 Y HN 0.322 nan 8.280 nan 0.000 0.563 113 D N 0.623 121.135 120.400 0.187 0.000 2.103 113 D HA -0.047 4.593 4.640 0.000 0.000 0.199 113 D C 1.877 178.225 176.300 0.080 0.000 0.978 113 D CA 1.409 55.488 54.000 0.132 0.000 0.829 113 D CB -0.047 40.828 40.800 0.126 0.000 0.981 113 D HN 0.197 nan 8.370 nan 0.000 0.464 114 R N -0.209 120.318 120.500 0.044 0.000 2.075 114 R HA -0.037 4.303 4.340 0.000 0.000 0.232 114 R C 2.137 178.432 176.300 -0.008 0.000 1.126 114 R CA 1.728 57.838 56.100 0.016 0.000 0.963 114 R CB -0.346 29.951 30.300 -0.006 0.000 0.858 114 R HN 0.293 nan 8.270 nan 0.000 0.435 115 T N -1.920 112.604 114.554 -0.049 0.000 3.065 115 T HA 0.161 4.511 4.350 0.000 0.000 0.252 115 T C 1.419 176.093 174.700 -0.044 0.000 1.099 115 T CA 0.302 62.357 62.100 -0.076 0.000 1.063 115 T CB 0.192 68.960 68.868 -0.167 0.000 0.948 115 T HN 0.077 nan 8.240 nan 0.000 0.506 116 L N 1.149 122.369 121.223 -0.005 0.000 2.741 116 L HA 0.468 4.809 4.340 0.000 0.000 0.237 116 L C 0.094 176.973 176.870 0.015 0.000 1.178 116 L CA -0.356 54.493 54.840 0.014 0.000 0.973 116 L CB -0.507 41.587 42.059 0.058 0.000 1.255 116 L HN 0.249 nan 8.230 nan 0.000 0.498 117 L N -1.004 120.230 121.223 0.019 0.000 7.421 117 L HA -0.267 4.073 4.340 0.000 0.000 0.182 117 L C -0.370 176.530 176.870 0.049 0.000 1.126 117 L CA 0.053 54.910 54.840 0.029 0.000 1.278 117 L CB -0.702 41.367 42.059 0.015 0.000 2.715 117 L HN 0.072 nan 8.230 nan 0.000 1.127 118 I N -1.477 119.133 120.570 0.066 0.000 1.558 118 I HA 0.343 4.513 4.170 0.000 0.000 0.311 118 I C -0.869 175.370 176.117 0.204 0.000 3.195 118 I CA 0.191 61.559 61.300 0.114 0.000 1.055 118 I CB 0.478 38.575 38.000 0.161 0.000 2.576 118 I HN 2.138 nan 8.210 nan 0.000 0.695 119 A N 3.060 126.094 122.820 0.357 0.000 2.432 119 A HA 0.151 4.472 4.320 0.000 0.000 0.685 119 A C -0.780 176.938 177.584 0.223 0.000 0.141 119 A CA 0.718 52.967 52.037 0.353 0.000 0.039 119 A CB -0.986 18.162 19.000 0.247 0.000 3.967 119 A HN 0.818 nan 8.150 nan 0.000 0.547 120 D N 0.335 120.835 120.400 0.168 0.000 3.766 120 D HA 0.746 5.386 4.640 0.000 0.000 0.154 120 D C 1.058 177.338 176.300 -0.034 0.000 1.496 120 D CA 0.924 54.955 54.000 0.052 0.000 1.389 120 D CB 0.522 41.322 40.800 0.001 0.000 1.737 120 D HN 1.651 nan 8.370 nan 0.000 0.404 121 S N -1.069 114.504 115.700 -0.211 0.000 5.985 121 S HA 0.209 4.679 4.470 0.000 0.000 0.169 121 S C 0.391 174.882 174.600 -0.182 0.000 1.358 121 S CA 0.229 58.302 58.200 -0.211 0.000 1.266 121 S CB 1.841 64.985 63.200 -0.093 0.000 1.406 121 S HN 0.456 nan 8.310 nan 0.000 0.437 122 R N -0.154 120.291 120.500 -0.093 0.000 2.493 122 R HA 0.160 4.500 4.340 0.000 0.000 0.029 122 R C -0.827 175.448 176.300 -0.040 0.000 0.821 122 R CA 0.560 56.628 56.100 -0.054 0.000 3.327 122 R CB -0.523 29.751 30.300 -0.044 0.000 0.852 122 R HN 0.641 nan 8.270 nan 0.000 0.559 123 R N -0.489 119.986 120.500 -0.043 0.000 3.862 123 R HA -0.075 4.265 4.340 0.000 0.000 0.398 123 R C -2.427 173.863 176.300 -0.017 0.000 1.110 123 R CA 0.808 56.887 56.100 -0.035 0.000 1.010 123 R CB -1.290 28.988 30.300 -0.037 0.000 1.613 123 R HN 0.328 nan 8.270 nan 0.000 0.530 124 P HA 0.197 nan 4.420 nan 0.000 0.320 124 P C -0.603 176.708 177.300 0.019 0.000 1.517 124 P CA -0.270 62.832 63.100 0.004 0.000 1.347 124 P CB 0.500 32.200 31.700 -0.000 0.000 1.624 125 E N 2.041 122.253 120.200 0.021 0.000 2.534 125 E HA 0.088 4.438 4.350 0.000 0.000 0.264 125 E C -1.608 175.024 176.600 0.054 0.000 0.981 125 E CA -0.702 55.719 56.400 0.035 0.000 0.948 125 E CB -0.812 28.904 29.700 0.026 0.000 0.934 125 E HN 0.219 nan 8.360 nan 0.000 0.459 126 P HA -0.159 nan 4.420 nan 0.000 0.268 126 P C -0.520 176.873 177.300 0.156 0.000 1.171 126 P CA 0.755 63.930 63.100 0.124 0.000 0.761 126 P CB 0.462 32.265 31.700 0.172 0.000 0.786 127 K N 1.506 121.997 120.400 0.152 0.000 2.210 127 K HA 0.354 4.674 4.320 0.000 0.000 0.236 127 K C 0.277 176.983 176.600 0.177 0.000 1.016 127 K CA -0.892 55.454 56.287 0.099 0.000 0.913 127 K CB 1.207 33.718 32.500 0.018 0.000 1.141 127 K HN 0.329 nan 8.250 nan 0.000 0.462 128 K N 0.737 121.219 120.400 0.137 0.000 2.168 128 K HA 0.207 4.527 4.320 0.000 0.000 0.258 128 K C -0.580 176.106 176.600 0.143 0.000 1.010 128 K CA 0.023 56.451 56.287 0.234 0.000 0.929 128 K CB 0.400 32.995 32.500 0.158 0.000 0.998 128 K HN 0.320 nan 8.250 nan 0.000 0.479 129 F N 0.749 120.711 119.950 0.020 0.000 2.332 129 F HA 0.272 4.799 4.527 0.000 0.000 0.368 129 F C 0.929 176.740 175.800 0.018 0.000 1.110 129 F CA -0.771 57.242 58.000 0.021 0.000 1.087 129 F CB 1.471 40.480 39.000 0.016 0.000 1.235 129 F HN 0.523 nan 8.300 nan 0.000 0.470 130 G N 1.729 110.582 108.800 0.089 0.000 2.389 130 G HA2 0.492 4.452 3.960 0.000 0.000 0.317 130 G HA3 0.492 4.452 3.960 0.000 0.000 0.317 130 G C 0.014 174.953 174.900 0.065 0.000 1.137 130 G CA -0.697 44.444 45.100 0.068 0.000 0.870 130 G HN 0.795 nan 8.290 nan 0.000 0.496 131 G N -0.452 108.383 108.800 0.058 0.000 2.527 131 G HA2 0.435 4.395 3.960 0.000 0.000 0.248 131 G HA3 0.435 4.395 3.960 0.000 0.000 0.248 131 G C 0.589 175.507 174.900 0.030 0.000 1.231 131 G CA 0.082 45.211 45.100 0.049 0.000 0.838 131 G HN 0.771 nan 8.290 nan 0.000 0.570 132 K N -1.082 119.330 120.400 0.019 0.000 3.263 132 K HA -0.123 4.197 4.320 0.000 0.000 0.334 132 K C 1.296 177.887 176.600 -0.015 0.000 0.718 132 K CA 1.578 57.870 56.287 0.008 0.000 1.468 132 K CB -1.709 30.806 32.500 0.025 0.000 1.215 132 K HN 1.164 nan 8.250 nan 0.000 0.478 133 G N 0.078 108.872 108.800 -0.010 0.000 2.380 133 G HA2 0.345 4.305 3.960 0.000 0.000 0.242 133 G HA3 0.345 4.305 3.960 0.000 0.000 0.242 133 G C 1.137 175.963 174.900 -0.123 0.000 1.298 133 G CA 0.260 45.341 45.100 -0.031 0.000 0.878 133 G HN 0.415 nan 8.290 nan 0.000 0.542 134 A N 2.313 124.927 122.820 -0.343 0.000 1.930 134 A HA 0.075 4.395 4.320 0.000 0.000 0.215 134 A C 2.295 179.664 177.584 -0.358 0.000 1.176 134 A CA 1.577 53.286 52.037 -0.548 0.000 0.632 134 A CB -0.065 18.173 19.000 -1.271 0.000 0.819 134 A HN 0.590 nan 8.150 nan 0.000 0.445 135 R N -1.372 118.990 120.500 -0.231 0.000 2.250 135 R HA 0.083 4.423 4.340 0.000 0.000 0.194 135 R C 1.172 177.349 176.300 -0.204 0.000 0.927 135 R CA 1.668 57.740 56.100 -0.047 0.000 1.052 135 R CB 0.421 30.817 30.300 0.160 0.000 1.055 135 R HN 0.582 nan 8.270 nan 0.000 0.537 136 S N -3.041 112.559 115.700 -0.165 0.000 1.936 136 S HA 0.187 4.657 4.470 0.000 0.000 0.184 136 S C 0.918 175.463 174.600 -0.092 0.000 0.757 136 S CA -0.333 57.711 58.200 -0.260 0.000 1.740 136 S CB -0.176 62.610 63.200 -0.691 0.000 1.156 136 S HN 0.230 nan 8.310 nan 0.000 0.474 137 R N -0.534 119.973 120.500 0.011 0.000 2.517 137 R HA 0.314 4.654 4.340 0.000 0.000 0.228 137 R C -0.334 176.033 176.300 0.112 0.000 0.950 137 R CA -0.008 56.115 56.100 0.038 0.000 1.314 137 R CB -0.091 30.215 30.300 0.011 0.000 1.739 137 R HN 0.254 nan 8.270 nan 0.000 0.481 138 F N 4.902 124.821 119.950 -0.052 0.000 2.183 138 F HA -0.157 4.370 4.527 0.000 0.000 0.370 138 F C 1.153 176.944 175.800 -0.014 0.000 1.141 138 F CA 0.785 58.764 58.000 -0.035 0.000 1.307 138 F CB -0.754 38.215 39.000 -0.051 0.000 1.750 138 F HN 0.150 nan 8.300 nan 0.000 0.687 139 Q N 1.342 121.261 119.800 0.198 0.000 2.182 139 Q HA -0.260 4.080 4.340 0.000 0.000 0.213 139 Q C 0.709 176.761 176.000 0.086 0.000 1.000 139 Q CA 2.235 58.105 55.803 0.111 0.000 0.889 139 Q CB -0.111 28.691 28.738 0.107 0.000 0.932 139 Q HN 0.615 nan 8.270 nan 0.000 0.415 140 K N -2.942 117.529 120.400 0.118 0.000 8.597 140 K HA -0.116 4.204 4.320 0.000 0.000 1.063 140 K C -0.513 176.178 176.600 0.151 0.000 2.525 140 K CA 0.488 56.812 56.287 0.063 0.000 1.101 140 K CB -1.316 31.177 32.500 -0.012 0.000 2.001 140 K HN 0.336 nan 8.250 nan 0.000 0.358 141 S N -0.551 115.237 115.700 0.147 0.000 3.082 141 S HA 0.319 4.789 4.470 0.000 0.000 0.253 141 S C -0.738 173.965 174.600 0.172 0.000 0.961 141 S CA -0.527 57.737 58.200 0.108 0.000 1.129 141 S CB -0.237 62.970 63.200 0.013 0.000 1.083 141 S HN 0.575 nan 8.310 nan 0.000 0.605 142 Y N -0.690 119.623 120.300 0.022 0.000 2.441 142 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 142 Y C -0.001 175.907 175.900 0.013 0.000 1.061 142 Y CA -1.800 56.309 58.100 0.016 0.000 1.032 142 Y CB 0.769 39.235 38.460 0.011 0.000 1.266 142 Y HN -0.194 nan 8.280 nan 0.000 0.441 143 R N 0.000 120.586 120.500 0.143 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 56.127 56.100 0.045 0.000 0.921 143 R CB 0.000 30.329 30.300 0.048 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535