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 2p7q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEQRLKR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 2.328 122.888 120.570 -0.017 0.000 2.574 2 I HA -0.014 4.157 4.170 0.002 0.000 0.291 2 I C 1.068 177.175 176.117 -0.016 0.000 1.131 2 I CA 0.077 61.365 61.300 -0.021 0.000 1.352 2 I CB 0.482 38.463 38.000 -0.032 0.000 1.431 2 I HN 0.638 nan 8.210 nan 0.000 0.543 3 S N 4.370 120.065 115.700 -0.008 0.000 2.365 3 S HA -0.066 4.405 4.470 0.002 0.000 0.225 3 S C 1.010 175.607 174.600 -0.004 0.000 1.039 3 S CA 1.160 59.359 58.200 -0.002 0.000 1.033 3 S CB -0.130 63.075 63.200 0.009 0.000 0.887 3 S HN 0.936 nan 8.310 nan 0.000 0.447 4 G N -0.116 108.678 108.800 -0.010 0.000 2.364 4 G HA2 0.419 4.380 3.960 0.002 0.000 0.286 4 G HA3 0.419 4.380 3.960 0.002 0.000 0.286 4 G C -2.039 172.842 174.900 -0.031 0.000 1.241 4 G CA -0.898 44.193 45.100 -0.016 0.000 0.887 4 G HN 0.225 nan 8.290 nan 0.000 0.484 5 L N 1.486 122.688 121.223 -0.034 0.000 2.319 5 L HA 0.635 4.977 4.340 0.002 0.000 0.280 5 L C 1.714 178.565 176.870 -0.031 0.000 1.099 5 L CA 0.767 55.567 54.840 -0.067 0.000 0.828 5 L CB 1.505 43.519 42.059 -0.075 0.000 1.150 5 L HN 0.634 nan 8.230 nan 0.000 0.442 6 S N 4.196 119.844 115.700 -0.088 0.000 2.348 6 S HA 0.073 4.544 4.470 0.002 0.000 0.219 6 S C 0.271 174.888 174.600 0.029 0.000 1.033 6 S CA 0.911 59.118 58.200 0.012 0.000 0.974 6 S CB -0.135 63.043 63.200 -0.037 0.000 0.868 6 S HN 0.888 nan 8.310 nan 0.000 0.459 7 H N -1.965 116.946 119.070 -0.264 0.000 2.921 7 H HA 0.388 4.945 4.556 0.001 0.000 0.287 7 H C -1.753 173.347 175.328 -0.379 0.000 1.434 7 H CA -0.921 54.868 56.048 -0.433 0.000 1.178 7 H CB -0.077 28.944 29.762 -1.236 0.000 1.836 7 H HN 0.245 nan 8.280 nan 0.000 0.495 8 I N 1.565 121.993 120.570 -0.236 0.000 2.498 8 I HA 0.288 4.460 4.170 0.002 0.000 0.290 8 I C -0.493 175.562 176.117 -0.104 0.000 1.032 8 I CA -0.493 60.684 61.300 -0.206 0.000 1.073 8 I CB 2.262 40.161 38.000 -0.167 0.000 1.251 8 I HN 0.515 nan 8.210 nan 0.000 0.426 9 T N 7.152 121.655 114.554 -0.085 0.000 2.786 9 T HA 0.616 4.968 4.350 0.002 0.000 0.283 9 T C -0.319 174.367 174.700 -0.024 0.000 0.992 9 T CA -0.417 61.669 62.100 -0.023 0.000 0.954 9 T CB 0.978 69.851 68.868 0.007 0.000 0.934 9 T HN 0.254 nan 8.240 nan 0.000 0.440 10 L N 3.799 125.037 121.223 0.025 0.000 2.334 10 L HA 0.623 4.964 4.340 0.002 0.000 0.276 10 L C -0.471 176.511 176.870 0.186 0.000 1.014 10 L CA -1.290 53.581 54.840 0.052 0.000 0.815 10 L CB 1.409 43.471 42.059 0.004 0.000 1.268 10 L HN 0.362 nan 8.230 nan 0.000 0.428 11 I N 3.637 124.364 120.570 0.263 0.000 2.336 11 I HA 0.474 4.645 4.170 0.002 0.000 0.292 11 I C -0.018 176.219 176.117 0.199 0.000 0.991 11 I CA -0.560 60.859 61.300 0.197 0.000 1.227 11 I CB 1.534 39.616 38.000 0.137 0.000 1.366 11 I HN 0.313 nan 8.210 nan 0.000 0.466 12 V N 4.283 124.288 119.914 0.152 0.000 2.925 12 V HA 0.536 4.658 4.120 0.002 0.000 0.311 12 V C 0.748 176.893 176.094 0.084 0.000 1.104 12 V CA -0.931 61.437 62.300 0.114 0.000 0.954 12 V CB 2.005 33.917 31.823 0.148 0.000 1.022 12 V HN 0.811 nan 8.190 nan 0.000 0.427 13 K N 0.784 121.219 120.400 0.058 0.000 2.217 13 K HA 0.060 4.382 4.320 0.002 0.000 0.202 13 K C 0.184 176.810 176.600 0.044 0.000 1.051 13 K CA 1.277 57.590 56.287 0.043 0.000 0.952 13 K CB 0.254 32.770 32.500 0.026 0.000 0.736 13 K HN 0.730 nan 8.250 nan 0.000 0.453 14 D N 0.999 121.430 120.400 0.051 0.000 2.389 14 D HA 0.158 4.800 4.640 0.002 0.000 0.256 14 D C 0.803 177.147 176.300 0.073 0.000 1.239 14 D CA -0.340 53.684 54.000 0.040 0.000 0.925 14 D CB 1.175 41.971 40.800 -0.006 0.000 1.145 14 D HN 0.038 nan 8.370 nan 0.000 0.542 15 L N 2.625 123.903 121.223 0.090 0.000 2.187 15 L HA -0.168 4.173 4.340 0.002 0.000 0.213 15 L C 1.972 178.929 176.870 0.143 0.000 1.100 15 L CA 0.758 55.678 54.840 0.133 0.000 0.765 15 L CB -0.164 41.974 42.059 0.132 0.000 0.904 15 L HN 0.363 nan 8.230 nan 0.000 0.437 16 N N 0.082 118.840 118.700 0.097 0.000 2.216 16 N HA -0.120 4.622 4.740 0.002 0.000 0.183 16 N C 1.763 177.331 175.510 0.096 0.000 1.017 16 N CA 1.036 54.143 53.050 0.095 0.000 0.861 16 N CB 0.039 38.557 38.487 0.052 0.000 0.986 16 N HN 0.392 nan 8.380 nan 0.000 0.428 17 K N 0.376 120.804 120.400 0.047 0.000 1.984 17 K HA -0.006 4.316 4.320 0.002 0.000 0.209 17 K C 2.014 178.743 176.600 0.216 0.000 1.046 17 K CA 1.410 57.709 56.287 0.021 0.000 0.934 17 K CB -0.377 31.977 32.500 -0.244 0.000 0.717 17 K HN 0.079 nan 8.250 nan 0.000 0.438 18 T N 1.092 115.779 114.554 0.222 0.000 2.721 18 T HA -0.188 4.164 4.350 0.002 0.000 0.268 18 T C 1.921 176.757 174.700 0.226 0.000 1.038 18 T CA 2.010 64.261 62.100 0.252 0.000 1.145 18 T CB -0.522 68.448 68.868 0.170 0.000 0.858 18 T HN 0.305 nan 8.240 nan 0.000 0.459 19 T N 1.766 116.446 114.554 0.210 0.000 2.708 19 T HA -0.009 4.342 4.350 0.002 0.000 0.266 19 T C 2.431 177.273 174.700 0.237 0.000 1.037 19 T CA 1.178 63.425 62.100 0.246 0.000 1.146 19 T CB -0.636 68.466 68.868 0.391 0.000 0.865 19 T HN 0.480 nan 8.240 nan 0.000 0.435 20 A N 1.477 124.437 122.820 0.233 0.000 1.851 20 A HA -0.101 4.220 4.320 0.002 0.000 0.216 20 A C 2.002 179.729 177.584 0.238 0.000 1.195 20 A CA 1.840 54.001 52.037 0.207 0.000 0.622 20 A CB -1.285 17.824 19.000 0.182 0.000 0.831 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 F N 0.818 120.873 119.950 0.175 0.000 2.063 21 F HA -0.277 4.253 4.527 0.005 0.000 0.298 21 F C 1.988 177.857 175.800 0.116 0.000 1.105 21 F CA 2.320 60.414 58.000 0.158 0.000 1.215 21 F CB -0.328 38.799 39.000 0.212 0.000 0.972 21 F HN 0.172 nan 8.300 nan 0.000 0.483 22 L N -0.568 120.799 121.223 0.240 0.000 2.141 22 L HA -0.209 4.132 4.340 0.002 0.000 0.209 22 L C 2.404 179.354 176.870 0.133 0.000 1.094 22 L CA 1.354 56.278 54.840 0.141 0.000 0.763 22 L CB -0.849 41.089 42.059 -0.202 0.000 0.908 22 L HN 0.339 nan 8.230 nan 0.000 0.437 23 Q N -0.294 119.574 119.800 0.113 0.000 2.061 23 Q HA -0.088 4.253 4.340 0.002 0.000 0.195 23 Q C 2.071 178.084 176.000 0.023 0.000 0.967 23 Q CA 1.035 56.907 55.803 0.115 0.000 0.829 23 Q CB -0.005 28.828 28.738 0.158 0.000 0.900 23 Q HN 0.486 nan 8.270 nan 0.000 0.450 24 N N 0.883 119.572 118.700 -0.019 0.000 2.069 24 N HA -0.145 4.597 4.740 0.002 0.000 0.191 24 N C 1.774 177.161 175.510 -0.205 0.000 1.031 24 N CA 1.336 54.332 53.050 -0.089 0.000 0.852 24 N CB -0.140 38.302 38.487 -0.074 0.000 1.018 24 N HN 0.275 nan 8.380 nan 0.000 0.423 25 I N -1.231 119.120 120.570 -0.366 0.000 2.494 25 I HA -0.028 4.143 4.170 0.002 0.000 0.250 25 I C 0.702 176.439 176.117 -0.633 0.000 1.112 25 I CA 0.750 61.666 61.300 -0.640 0.000 1.438 25 I CB -0.020 37.269 38.000 -1.185 0.000 1.111 25 I HN -0.073 nan 8.210 nan 0.000 0.431 26 F N 0.251 120.090 119.950 -0.185 0.000 2.682 26 F HA 0.294 4.822 4.527 0.003 0.000 0.308 26 F C 0.519 176.265 175.800 -0.090 0.000 1.093 26 F CA -0.342 57.556 58.000 -0.169 0.000 1.244 26 F CB -0.644 38.144 39.000 -0.354 0.000 1.052 26 F HN 0.013 nan 8.300 nan 0.000 0.573 27 N N 0.683 119.433 118.700 0.084 0.000 2.740 27 N HA -0.175 4.567 4.740 0.002 0.000 0.248 27 N C 0.179 175.770 175.510 0.135 0.000 1.062 27 N CA -0.137 52.964 53.050 0.085 0.000 0.704 27 N CB -0.716 37.810 38.487 0.065 0.000 0.968 27 N HN 0.325 nan 8.380 nan 0.000 0.547 28 A N 0.930 123.856 122.820 0.177 0.000 2.555 28 A HA 0.064 4.386 4.320 0.002 0.000 0.233 28 A C 0.625 178.412 177.584 0.338 0.000 1.060 28 A CA 0.576 52.768 52.037 0.259 0.000 0.759 28 A CB 0.385 19.525 19.000 0.232 0.000 0.995 28 A HN 0.399 nan 8.150 nan 0.000 0.506 29 E N 1.374 121.783 120.200 0.348 0.000 2.141 29 E HA 0.222 4.574 4.350 0.002 0.000 0.259 29 E C -0.523 176.136 176.600 0.098 0.000 0.883 29 E CA -0.291 56.231 56.400 0.203 0.000 0.744 29 E CB 0.610 30.387 29.700 0.129 0.000 1.150 29 E HN 0.743 nan 8.360 nan 0.000 0.420 30 E N 4.593 124.721 120.200 -0.119 0.000 2.324 30 E HA 0.046 4.397 4.350 0.002 0.000 0.271 30 E C 0.709 177.173 176.600 -0.227 0.000 1.028 30 E CA 0.144 56.219 56.400 -0.542 0.000 0.890 30 E CB 0.504 29.868 29.700 -0.561 0.000 1.004 30 E HN 0.698 nan 8.360 nan 0.000 0.431 31 I N 2.004 122.473 120.570 -0.167 0.000 4.338 31 I HA 0.381 4.552 4.170 0.002 0.000 0.329 31 I C -0.897 175.245 176.117 0.040 0.000 1.378 31 I CA -0.599 60.680 61.300 -0.036 0.000 1.170 31 I CB 0.586 38.591 38.000 0.007 0.000 1.206 31 I HN 0.432 nan 8.210 nan 0.000 0.432 32 Y N 0.599 120.777 120.300 -0.204 0.000 2.573 32 Y HA 0.643 5.194 4.550 0.001 0.000 0.328 32 Y C -1.808 173.913 175.900 -0.298 0.000 1.170 32 Y CA -0.963 56.979 58.100 -0.264 0.000 1.078 32 Y CB 1.764 39.992 38.460 -0.387 0.000 1.341 32 Y HN -0.007 nan 8.280 nan 0.000 0.459 33 S N 3.670 118.797 115.700 -0.955 0.000 2.614 33 S HA 0.744 5.216 4.470 0.002 0.000 0.275 33 S C -1.823 172.235 174.600 -0.903 0.000 1.161 33 S CA -0.171 57.595 58.200 -0.724 0.000 0.969 33 S CB 1.099 64.083 63.200 -0.360 0.000 1.059 33 S HN 0.959 nan 8.310 nan 0.000 0.482 34 S N 3.066 118.361 115.700 -0.674 0.000 2.546 34 S HA 0.912 5.383 4.470 0.002 0.000 0.272 34 S C -0.535 173.972 174.600 -0.156 0.000 1.140 34 S CA 0.246 58.193 58.200 -0.421 0.000 0.920 34 S CB 1.231 64.186 63.200 -0.409 0.000 1.083 34 S HN 1.661 nan 8.310 nan 0.000 0.476 35 G N 2.010 110.766 108.800 -0.073 0.000 2.384 35 G HA2 0.447 4.409 3.960 0.002 0.000 0.300 35 G HA3 0.447 4.409 3.960 0.002 0.000 0.300 35 G C -2.410 172.505 174.900 0.024 0.000 1.582 35 G CA -0.512 44.586 45.100 -0.003 0.000 0.875 35 G HN 0.689 nan 8.290 nan 0.000 0.628 36 D N -0.266 120.173 120.400 0.065 0.000 2.296 36 D HA 0.500 5.142 4.640 0.002 0.000 0.224 36 D C 0.890 177.255 176.300 0.109 0.000 1.324 36 D CA 0.354 54.411 54.000 0.095 0.000 0.940 36 D CB 0.889 41.788 40.800 0.165 0.000 1.492 36 D HN 0.765 nan 8.370 nan 0.000 0.531 37 K N 0.753 121.196 120.400 0.071 0.000 2.504 37 K HA 0.007 4.328 4.320 0.002 0.000 0.195 37 K C 1.450 178.095 176.600 0.075 0.000 1.036 37 K CA 1.590 57.913 56.287 0.061 0.000 0.984 37 K CB -0.688 31.837 32.500 0.040 0.000 0.788 37 K HN 0.499 nan 8.250 nan 0.000 0.488 38 T N -4.104 110.511 114.554 0.102 0.000 3.086 38 T HA 0.261 4.612 4.350 0.002 0.000 0.250 38 T C 0.767 175.590 174.700 0.206 0.000 1.074 38 T CA 0.161 62.326 62.100 0.108 0.000 0.988 38 T CB -0.155 68.755 68.868 0.070 0.000 0.988 38 T HN 0.245 nan 8.240 nan 0.000 0.530 39 F N 1.809 121.762 119.950 0.005 0.000 2.775 39 F HA 0.523 5.055 4.527 0.007 0.000 0.313 39 F C 0.522 176.329 175.800 0.011 0.000 1.121 39 F CA -1.662 56.343 58.000 0.007 0.000 1.206 39 F CB -0.025 38.978 39.000 0.005 0.000 1.052 39 F HN 0.109 nan 8.300 nan 0.000 0.524 40 S N 1.738 117.455 115.700 0.030 0.000 3.447 40 S HA -0.199 4.272 4.470 0.002 0.000 0.371 40 S C -0.304 174.249 174.600 -0.077 0.000 0.951 40 S CA 0.586 58.762 58.200 -0.041 0.000 1.269 40 S CB -1.563 61.593 63.200 -0.074 0.000 0.919 40 S HN 0.348 nan 8.310 nan 0.000 0.516 41 L N 1.055 122.273 121.223 -0.009 0.000 2.385 41 L HA 0.440 4.781 4.340 0.002 0.000 0.273 41 L C 0.579 177.470 176.870 0.035 0.000 0.990 41 L CA -0.580 54.264 54.840 0.006 0.000 0.821 41 L CB 1.998 44.089 42.059 0.054 0.000 1.279 41 L HN 0.175 nan 8.230 nan 0.000 0.412 42 S N 2.388 118.111 115.700 0.039 0.000 2.560 42 S HA 0.143 4.614 4.470 0.002 0.000 0.284 42 S C -0.081 174.555 174.600 0.061 0.000 1.327 42 S CA -0.421 57.811 58.200 0.053 0.000 1.055 42 S CB 0.302 63.541 63.200 0.065 0.000 0.868 42 S HN 0.271 nan 8.310 nan 0.000 0.506 43 K N 3.997 124.432 120.400 0.058 0.000 2.297 43 K HA 0.225 4.547 4.320 0.002 0.000 0.286 43 K C 0.328 176.977 176.600 0.082 0.000 1.053 43 K CA -0.114 56.203 56.287 0.050 0.000 0.940 43 K CB 0.598 33.126 32.500 0.047 0.000 1.019 43 K HN 0.810 nan 8.250 nan 0.000 0.475 44 E N 1.466 121.705 120.200 0.065 0.000 2.390 44 E HA 0.518 4.869 4.350 0.002 0.000 0.277 44 E C -1.334 175.314 176.600 0.081 0.000 0.939 44 E CA -1.094 55.392 56.400 0.144 0.000 0.769 44 E CB 1.974 31.814 29.700 0.233 0.000 1.251 44 E HN 0.253 nan 8.360 nan 0.000 0.450 45 K N 1.891 122.453 120.400 0.269 0.000 2.535 45 K HA 0.374 4.695 4.320 0.002 0.000 0.251 45 K C -1.341 175.643 176.600 0.639 0.000 0.942 45 K CA -0.520 55.905 56.287 0.230 0.000 0.798 45 K CB 1.890 34.529 32.500 0.231 0.000 1.267 45 K HN 0.389 nan 8.250 nan 0.000 0.434 46 F N 2.748 122.893 119.950 0.325 0.000 2.404 46 F HA 0.483 5.010 4.527 0.000 0.000 0.339 46 F C 0.010 175.929 175.800 0.199 0.000 1.105 46 F CA -0.935 57.325 58.000 0.433 0.000 1.087 46 F CB 0.760 39.991 39.000 0.386 0.000 1.143 46 F HN 0.284 nan 8.300 nan 0.000 0.491 47 F N 2.120 122.342 119.950 0.454 0.000 2.631 47 F HA 0.645 5.173 4.527 0.001 0.000 0.328 47 F C -0.567 175.387 175.800 0.258 0.000 1.067 47 F CA -1.049 57.120 58.000 0.282 0.000 0.969 47 F CB 1.667 40.797 39.000 0.216 0.000 1.332 47 F HN 0.134 nan 8.300 nan 0.000 0.490 48 L N 2.557 124.010 121.223 0.383 0.000 2.362 48 L HA 0.599 4.941 4.340 0.002 0.000 0.275 48 L C -1.175 175.822 176.870 0.212 0.000 0.998 48 L CA -0.454 54.541 54.840 0.259 0.000 0.820 48 L CB 2.085 44.242 42.059 0.163 0.000 1.270 48 L HN 0.461 nan 8.230 nan 0.000 0.415 49 I N 3.756 124.427 120.570 0.169 0.000 2.503 49 I HA 0.318 4.490 4.170 0.002 0.000 0.282 49 I C 0.471 176.662 176.117 0.123 0.000 1.059 49 I CA -0.505 60.836 61.300 0.067 0.000 1.081 49 I CB 1.803 39.712 38.000 -0.151 0.000 1.210 49 I HN 0.837 nan 8.210 nan 0.000 0.450 50 A N 4.512 127.400 122.820 0.113 0.000 2.687 50 A HA -0.090 4.231 4.320 0.002 0.000 0.299 50 A C 1.440 179.107 177.584 0.138 0.000 1.497 50 A CA 1.100 53.216 52.037 0.131 0.000 0.751 50 A CB -1.789 17.314 19.000 0.170 0.000 1.048 50 A HN 1.868 nan 8.150 nan 0.000 0.464 51 G N -3.007 105.869 108.800 0.127 0.000 2.205 51 G HA2 -0.057 3.905 3.960 0.002 0.000 0.261 51 G HA3 -0.057 3.905 3.960 0.002 0.000 0.261 51 G C 0.174 175.167 174.900 0.155 0.000 0.980 51 G CA 0.761 45.933 45.100 0.120 0.000 0.632 51 G HN 2.118 nan 8.290 nan 0.000 0.533 52 L N 0.841 122.182 121.223 0.196 0.000 2.276 52 L HA 0.718 5.059 4.340 0.002 0.000 0.286 52 L C 0.189 177.245 176.870 0.310 0.000 1.061 52 L CA -1.773 53.207 54.840 0.234 0.000 0.807 52 L CB 0.430 42.639 42.059 0.251 0.000 1.177 52 L HN 0.234 nan 8.230 nan 0.000 0.429 53 W N 8.320 129.674 121.300 0.091 0.000 2.546 53 W HA 0.340 5.002 4.660 0.004 0.000 0.323 53 W C -1.135 175.441 176.519 0.095 0.000 1.272 53 W CA -1.089 56.302 57.345 0.076 0.000 1.404 53 W CB -0.089 29.377 29.460 0.010 0.000 1.411 53 W HN 0.250 nan 8.180 nan 0.000 0.480 54 I N 7.851 128.670 120.570 0.416 0.000 2.377 54 I HA 0.180 4.352 4.170 0.002 0.000 0.293 54 I C 0.043 176.337 176.117 0.295 0.000 0.987 54 I CA -1.061 60.374 61.300 0.224 0.000 1.185 54 I CB 0.598 38.725 38.000 0.212 0.000 1.341 54 I HN 0.431 nan 8.210 nan 0.000 0.455 55 C N 8.721 128.081 119.300 0.099 0.000 2.340 55 C HA 0.742 5.203 4.460 0.002 0.000 0.323 55 C C -0.030 175.112 174.990 0.253 0.000 1.260 55 C CA -0.554 58.597 59.018 0.221 0.000 1.464 55 C CB -0.334 27.325 27.740 -0.135 0.000 2.156 55 C HN 0.697 nan 8.230 nan 0.000 0.476 56 I N 4.459 125.256 120.570 0.378 0.000 2.493 56 I HA 0.744 4.916 4.170 0.002 0.000 0.298 56 I C -0.656 175.628 176.117 0.279 0.000 0.998 56 I CA -0.831 60.639 61.300 0.283 0.000 1.137 56 I CB 1.741 39.898 38.000 0.262 0.000 1.310 56 I HN 0.806 nan 8.210 nan 0.000 0.445 57 M N 4.160 123.886 119.600 0.211 0.000 2.433 57 M HA 0.360 4.841 4.480 0.002 0.000 0.290 57 M C -0.920 175.463 176.300 0.139 0.000 1.173 57 M CA -0.499 54.908 55.300 0.178 0.000 0.905 57 M CB 2.535 35.233 32.600 0.164 0.000 1.692 57 M HN 0.859 nan 8.290 nan 0.000 0.462 58 E N 2.391 122.660 120.200 0.115 0.000 2.366 58 E HA 0.497 4.848 4.350 0.002 0.000 0.266 58 E C -0.517 176.128 176.600 0.075 0.000 1.015 58 E CA 0.349 56.802 56.400 0.088 0.000 0.906 58 E CB 0.555 30.298 29.700 0.071 0.000 0.979 58 E HN 0.815 nan 8.360 nan 0.000 0.443 59 G N 3.740 112.580 108.800 0.066 0.000 2.430 59 G HA2 0.057 4.018 3.960 0.002 0.000 0.300 59 G HA3 0.057 4.018 3.960 0.002 0.000 0.300 59 G C -1.272 173.653 174.900 0.042 0.000 1.330 59 G CA -0.855 44.276 45.100 0.053 0.000 0.813 59 G HN 0.550 nan 8.290 nan 0.000 0.487 60 D N 0.185 120.604 120.400 0.030 0.000 2.361 60 D HA 0.396 5.038 4.640 0.002 0.000 0.239 60 D C 0.593 176.897 176.300 0.007 0.000 1.200 60 D CA 0.498 54.508 54.000 0.017 0.000 0.915 60 D CB 1.163 41.970 40.800 0.012 0.000 1.170 60 D HN 0.207 nan 8.370 nan 0.000 0.444 61 S N -0.119 115.573 115.700 -0.014 0.000 2.652 61 S HA 0.278 4.750 4.470 0.002 0.000 0.270 61 S C 0.457 175.021 174.600 -0.061 0.000 1.243 61 S CA -0.786 57.380 58.200 -0.057 0.000 0.999 61 S CB 0.706 63.873 63.200 -0.055 0.000 0.973 61 S HN 0.229 nan 8.310 nan 0.000 0.544 62 L N 2.461 123.616 121.223 -0.112 0.000 2.540 62 L HA -0.005 4.336 4.340 0.002 0.000 0.276 62 L C 1.748 178.593 176.870 -0.041 0.000 1.212 62 L CA 0.139 54.945 54.840 -0.057 0.000 0.893 62 L CB 0.207 42.233 42.059 -0.055 0.000 1.138 62 L HN 0.795 nan 8.230 nan 0.000 0.491 63 Q N 1.863 121.652 119.800 -0.020 0.000 2.170 63 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 63 Q C -0.273 175.713 176.000 -0.024 0.000 0.976 63 Q CA 1.034 56.826 55.803 -0.018 0.000 0.858 63 Q CB 0.228 28.961 28.738 -0.009 0.000 0.907 63 Q HN 0.558 nan 8.270 nan 0.000 0.433 64 E N 0.349 120.538 120.200 -0.020 0.000 2.366 64 E HA 0.256 4.608 4.350 0.002 0.000 0.278 64 E C -1.084 175.507 176.600 -0.015 0.000 0.923 64 E CA -0.566 55.819 56.400 -0.026 0.000 0.761 64 E CB 1.533 31.226 29.700 -0.013 0.000 1.231 64 E HN 0.202 nan 8.360 nan 0.000 0.443 65 R N -0.116 120.358 120.500 -0.043 0.000 2.410 65 R HA 0.647 4.989 4.340 0.002 0.000 0.288 65 R C 0.272 176.627 176.300 0.093 0.000 1.051 65 R CA -0.477 55.627 56.100 0.007 0.000 1.021 65 R CB 0.607 30.762 30.300 -0.241 0.000 1.032 65 R HN 0.599 nan 8.270 nan 0.000 0.481 66 T N -1.733 112.933 114.554 0.187 0.000 2.742 66 T HA 0.149 4.501 4.350 0.002 0.000 0.282 66 T C -0.207 174.664 174.700 0.285 0.000 1.025 66 T CA -0.763 61.449 62.100 0.187 0.000 1.020 66 T CB 0.762 69.703 68.868 0.121 0.000 1.317 66 T HN 0.621 nan 8.240 nan 0.000 0.538 67 Y N 0.861 121.222 120.300 0.102 0.000 2.470 67 Y HA 0.377 4.929 4.550 0.002 0.000 0.284 67 Y C 0.424 176.443 175.900 0.198 0.000 1.188 67 Y CA -1.287 56.882 58.100 0.115 0.000 1.269 67 Y CB -0.649 37.846 38.460 0.058 0.000 1.094 67 Y HN 0.483 nan 8.280 nan 0.000 0.518 68 N N 2.967 121.673 118.700 0.009 0.000 2.475 68 N HA 0.044 4.785 4.740 0.002 0.000 0.267 68 N C -0.518 174.904 175.510 -0.147 0.000 1.169 68 N CA 0.568 53.534 53.050 -0.141 0.000 0.947 68 N CB 0.289 38.722 38.487 -0.091 0.000 1.061 68 N HN 0.503 nan 8.380 nan 0.000 0.466 69 H N 0.188 119.026 119.070 -0.386 0.000 2.966 69 H HA 0.549 5.106 4.556 0.002 0.000 0.330 69 H C -1.010 174.049 175.328 -0.448 0.000 1.292 69 H CA -0.756 55.041 56.048 -0.418 0.000 1.127 69 H CB 1.167 30.705 29.762 -0.374 0.000 1.863 69 H HN 0.230 nan 8.280 nan 0.000 0.543 70 I N 0.757 121.075 120.570 -0.420 0.000 2.569 70 I HA 0.622 4.794 4.170 0.002 0.000 0.296 70 I C -0.475 175.424 176.117 -0.363 0.000 1.028 70 I CA -0.954 60.050 61.300 -0.494 0.000 1.082 70 I CB 2.029 39.664 38.000 -0.608 0.000 1.264 70 I HN 0.802 nan 8.210 nan 0.000 0.429 71 A N 5.414 127.989 122.820 -0.409 0.000 2.422 71 A HA 0.835 5.157 4.320 0.002 0.000 0.302 71 A C -1.378 175.985 177.584 -0.369 0.000 1.041 71 A CA -0.333 51.553 52.037 -0.252 0.000 0.708 71 A CB 0.873 19.781 19.000 -0.154 0.000 1.257 71 A HN 0.502 nan 8.150 nan 0.000 0.414 72 F N 0.459 120.454 119.950 0.074 0.000 2.470 72 F HA 0.561 5.089 4.527 0.001 0.000 0.329 72 F C 0.690 176.529 175.800 0.064 0.000 1.072 72 F CA -0.257 57.795 58.000 0.087 0.000 0.989 72 F CB 1.942 41.052 39.000 0.183 0.000 1.193 72 F HN 0.658 nan 8.300 nan 0.000 0.481 73 Q N 4.039 123.974 119.800 0.226 0.000 2.257 73 Q HA 0.654 4.995 4.340 0.002 0.000 0.255 73 Q C -1.092 174.947 176.000 0.065 0.000 0.920 73 Q CA -0.526 55.349 55.803 0.121 0.000 0.927 73 Q CB 1.217 30.013 28.738 0.096 0.000 1.229 73 Q HN 0.712 nan 8.270 nan 0.000 0.433 74 I N -0.311 120.251 120.570 -0.013 0.000 3.042 74 I HA 0.460 4.632 4.170 0.002 0.000 0.310 74 I C -0.877 175.226 176.117 -0.023 0.000 1.117 74 I CA -1.376 59.896 61.300 -0.046 0.000 1.003 74 I CB 2.072 39.925 38.000 -0.245 0.000 1.228 74 I HN 0.431 nan 8.210 nan 0.000 0.443 75 Q N 2.140 121.955 119.800 0.026 0.000 2.373 75 Q HA 0.158 4.500 4.340 0.002 0.000 0.255 75 Q C 1.134 177.139 176.000 0.008 0.000 0.980 75 Q CA 0.275 56.089 55.803 0.018 0.000 0.882 75 Q CB 1.122 29.884 28.738 0.041 0.000 1.249 75 Q HN 0.892 nan 8.270 nan 0.000 0.438 76 S N 0.521 116.213 115.700 -0.013 0.000 2.507 76 S HA -0.130 4.342 4.470 0.002 0.000 0.235 76 S C 0.803 175.409 174.600 0.011 0.000 0.988 76 S CA 1.001 59.192 58.200 -0.016 0.000 0.944 76 S CB 0.071 63.254 63.200 -0.029 0.000 0.762 76 S HN 0.530 nan 8.310 nan 0.000 0.526 77 E N 1.851 122.064 120.200 0.022 0.000 2.190 77 E HA 0.061 4.412 4.350 0.002 0.000 0.191 77 E C 1.640 178.266 176.600 0.043 0.000 0.978 77 E CA 0.767 57.182 56.400 0.025 0.000 0.839 77 E CB -0.288 29.423 29.700 0.019 0.000 0.787 77 E HN 0.695 nan 8.360 nan 0.000 0.473 78 E N 0.609 120.857 120.200 0.080 0.000 2.511 78 E HA -0.039 4.313 4.350 0.002 0.000 0.196 78 E C 1.499 178.233 176.600 0.223 0.000 1.066 78 E CA 0.098 56.586 56.400 0.147 0.000 0.871 78 E CB 0.169 30.029 29.700 0.266 0.000 0.863 78 E HN 0.037 nan 8.360 nan 0.000 0.520 79 V N 1.937 121.928 119.914 0.127 0.000 2.233 79 V HA -0.296 3.826 4.120 0.002 0.000 0.247 79 V C 1.784 177.933 176.094 0.092 0.000 1.050 79 V CA 2.079 64.441 62.300 0.104 0.000 1.010 79 V CB -0.347 31.504 31.823 0.046 0.000 0.637 79 V HN 0.281 nan 8.190 nan 0.000 0.444 80 D N -0.520 119.910 120.400 0.050 0.000 2.218 80 D HA -0.153 4.488 4.640 0.002 0.000 0.204 80 D C 2.166 178.467 176.300 0.002 0.000 0.976 80 D CA 1.112 55.126 54.000 0.023 0.000 0.853 80 D CB -0.085 40.721 40.800 0.010 0.000 0.939 80 D HN 0.615 nan 8.370 nan 0.000 0.481 81 E N -0.095 120.102 120.200 -0.005 0.000 2.017 81 E HA -0.183 4.169 4.350 0.002 0.000 0.193 81 E C 2.140 178.659 176.600 -0.135 0.000 0.997 81 E CA 0.871 57.215 56.400 -0.093 0.000 0.804 81 E CB -0.261 29.347 29.700 -0.154 0.000 0.757 81 E HN 0.378 nan 8.360 nan 0.000 0.448 82 Y N 1.250 121.486 120.300 -0.107 0.000 2.181 82 Y HA -0.210 4.341 4.550 0.002 0.000 0.288 82 Y C 2.807 178.595 175.900 -0.187 0.000 1.146 82 Y CA 1.594 59.594 58.100 -0.167 0.000 1.164 82 Y CB -0.560 37.799 38.460 -0.169 0.000 0.982 82 Y HN 0.035 nan 8.280 nan 0.000 0.515 83 T N -0.539 114.035 114.554 0.034 0.000 2.778 83 T HA -0.235 4.116 4.350 0.002 0.000 0.269 83 T C 1.637 176.304 174.700 -0.055 0.000 1.050 83 T CA 1.682 63.768 62.100 -0.023 0.000 1.137 83 T CB -0.188 68.686 68.868 0.010 0.000 0.860 83 T HN 0.239 nan 8.240 nan 0.000 0.468 84 E N 1.174 121.339 120.200 -0.059 0.000 2.016 84 E HA 0.026 4.377 4.350 0.002 0.000 0.190 84 E C 2.328 178.869 176.600 -0.098 0.000 0.985 84 E CA 1.008 57.367 56.400 -0.069 0.000 0.802 84 E CB -0.204 29.455 29.700 -0.069 0.000 0.762 84 E HN 0.298 nan 8.360 nan 0.000 0.448 85 R N 0.069 120.485 120.500 -0.140 0.000 2.112 85 R HA -0.161 4.180 4.340 0.002 0.000 0.242 85 R C 2.427 178.626 176.300 -0.169 0.000 1.137 85 R CA 2.077 58.076 56.100 -0.168 0.000 0.944 85 R CB -0.538 29.617 30.300 -0.242 0.000 0.857 85 R HN 0.270 nan 8.270 nan 0.000 0.435 86 I N 0.502 120.943 120.570 -0.215 0.000 2.264 86 I HA -0.315 3.857 4.170 0.002 0.000 0.248 86 I C 2.546 178.581 176.117 -0.135 0.000 1.111 86 I CA 1.355 62.497 61.300 -0.262 0.000 1.382 86 I CB -0.336 37.404 38.000 -0.432 0.000 1.060 86 I HN 0.288 nan 8.210 nan 0.000 0.418 87 K N 1.423 121.767 120.400 -0.093 0.000 2.002 87 K HA -0.214 4.107 4.320 0.002 0.000 0.209 87 K C 2.270 178.857 176.600 -0.022 0.000 1.048 87 K CA 1.656 57.920 56.287 -0.038 0.000 0.930 87 K CB -0.179 32.304 32.500 -0.028 0.000 0.714 87 K HN 0.264 nan 8.250 nan 0.000 0.438 88 A N 1.487 124.286 122.820 -0.035 0.000 1.892 88 A HA -0.174 4.148 4.320 0.002 0.000 0.218 88 A C 2.051 179.635 177.584 -0.000 0.000 1.188 88 A CA 1.687 53.712 52.037 -0.020 0.000 0.631 88 A CB -0.872 18.106 19.000 -0.036 0.000 0.822 88 A HN 0.392 nan 8.150 nan 0.000 0.447 89 L N -0.794 120.423 121.223 -0.010 0.000 2.642 89 L HA -0.013 4.329 4.340 0.002 0.000 0.236 89 L C 1.831 178.757 176.870 0.093 0.000 1.169 89 L CA 0.551 55.412 54.840 0.035 0.000 0.851 89 L CB -0.803 41.261 42.059 0.007 0.000 0.968 89 L HN 0.668 nan 8.230 nan 0.000 0.453 90 G N -0.295 108.547 108.800 0.070 0.000 2.168 90 G HA2 -0.280 3.681 3.960 0.002 0.000 0.263 90 G HA3 -0.280 3.681 3.960 0.002 0.000 0.263 90 G C 0.334 175.315 174.900 0.134 0.000 0.977 90 G CA 0.220 45.381 45.100 0.101 0.000 0.659 90 G HN 0.167 nan 8.290 nan 0.000 0.533 91 V N 2.064 122.047 119.914 0.115 0.000 2.446 91 V HA 0.316 4.438 4.120 0.002 0.000 0.276 91 V C 1.023 177.196 176.094 0.133 0.000 1.030 91 V CA 0.250 62.631 62.300 0.134 0.000 1.033 91 V CB 0.638 32.528 31.823 0.111 0.000 0.993 91 V HN 0.651 nan 8.190 nan 0.000 0.477 92 E N 6.227 126.528 120.200 0.169 0.000 2.366 92 E HA 0.310 4.662 4.350 0.002 0.000 0.266 92 E C -0.572 176.181 176.600 0.255 0.000 1.015 92 E CA -0.119 56.390 56.400 0.181 0.000 0.906 92 E CB 0.648 30.452 29.700 0.174 0.000 0.979 92 E HN 0.618 nan 8.360 nan 0.000 0.443 93 M N 2.704 122.430 119.600 0.211 0.000 2.472 93 M HA 0.360 4.841 4.480 0.002 0.000 0.331 93 M C -0.204 176.232 176.300 0.227 0.000 1.170 93 M CA -1.173 54.280 55.300 0.254 0.000 1.009 93 M CB 1.761 34.466 32.600 0.175 0.000 1.672 93 M HN 0.297 nan 8.290 nan 0.000 0.453 94 K N 2.940 123.492 120.400 0.254 0.000 2.174 94 K HA 0.483 4.805 4.320 0.002 0.000 0.275 94 K C -2.247 174.440 176.600 0.144 0.000 1.015 94 K CA -1.516 54.882 56.287 0.186 0.000 0.933 94 K CB 0.283 32.877 32.500 0.156 0.000 1.025 94 K HN 0.447 nan 8.250 nan 0.000 0.463 95 P HA 0.069 nan 4.420 nan 0.000 0.271 95 P C -0.511 176.826 177.300 0.061 0.000 1.233 95 P CA -0.275 62.867 63.100 0.070 0.000 0.789 95 P CB 0.479 32.205 31.700 0.043 0.000 0.951 96 E N 0.675 120.914 120.200 0.066 0.000 2.708 96 E HA -0.078 4.273 4.350 0.002 0.000 0.260 96 E C 0.578 177.191 176.600 0.021 0.000 0.937 96 E CA 0.809 57.250 56.400 0.068 0.000 0.953 96 E CB -0.036 29.699 29.700 0.058 0.000 0.915 96 E HN 0.240 nan 8.360 nan 0.000 0.487 97 R N 3.897 124.409 120.500 0.020 0.000 2.368 97 R HA 0.309 4.650 4.340 0.002 0.000 0.302 97 R C -2.114 174.178 176.300 -0.012 0.000 1.002 97 R CA -1.972 54.092 56.100 -0.060 0.000 0.929 97 R CB 0.554 30.758 30.300 -0.160 0.000 1.073 97 R HN 0.317 nan 8.270 nan 0.000 0.464 98 P HA -0.070 nan 4.420 nan 0.000 0.261 98 P C -0.927 176.380 177.300 0.012 0.000 1.165 98 P CA 0.628 63.719 63.100 -0.015 0.000 0.759 98 P CB 0.486 32.163 31.700 -0.038 0.000 0.772 99 R N 1.018 121.534 120.500 0.026 0.000 2.888 99 R HA 0.786 5.127 4.340 0.002 0.000 0.264 99 R C -0.982 175.339 176.300 0.034 0.000 1.045 99 R CA -1.056 55.070 56.100 0.043 0.000 0.962 99 R CB 2.129 32.466 30.300 0.062 0.000 1.210 99 R HN 0.282 nan 8.270 nan 0.000 0.479 100 V N 0.151 120.089 119.914 0.039 0.000 3.156 100 V HA 0.523 4.645 4.120 0.002 0.000 0.311 100 V C -0.810 175.305 176.094 0.034 0.000 1.208 100 V CA -0.379 61.940 62.300 0.031 0.000 1.063 100 V CB 1.875 33.714 31.823 0.027 0.000 1.098 100 V HN 0.881 nan 8.190 nan 0.000 0.452 101 Q N 0.690 120.507 119.800 0.027 0.000 2.242 101 Q HA 0.491 4.833 4.340 0.002 0.000 0.284 101 Q C 0.743 176.763 176.000 0.032 0.000 1.130 101 Q CA 1.176 56.995 55.803 0.026 0.000 0.940 101 Q CB -0.428 28.323 28.738 0.020 0.000 1.146 101 Q HN 2.425 nan 8.270 nan 0.000 0.388 102 G N 0.845 109.667 108.800 0.037 0.000 2.214 102 G HA2 -0.105 3.856 3.960 0.002 0.000 0.200 102 G HA3 -0.105 3.856 3.960 0.002 0.000 0.200 102 G C -0.293 174.645 174.900 0.064 0.000 1.126 102 G CA 0.096 45.223 45.100 0.045 0.000 1.284 102 G HN 1.904 nan 8.290 nan 0.000 0.493 103 E N 1.227 121.481 120.200 0.091 0.000 1.701 103 E HA 0.100 4.452 4.350 0.002 0.000 0.353 103 E C 1.055 177.742 176.600 0.145 0.000 0.620 103 E CA 0.491 56.984 56.400 0.154 0.000 1.322 103 E CB -0.962 28.832 29.700 0.157 0.000 0.440 103 E HN 1.418 nan 8.360 nan 0.000 0.397 104 G N 3.431 112.291 108.800 0.100 0.000 2.518 104 G HA2 -0.045 3.916 3.960 0.002 0.000 0.284 104 G HA3 -0.045 3.916 3.960 0.002 0.000 0.284 104 G C 0.005 174.933 174.900 0.047 0.000 1.362 104 G CA -0.566 44.530 45.100 -0.008 0.000 1.065 104 G HN 0.589 nan 8.290 nan 0.000 0.561 105 R N -1.136 119.359 120.500 -0.009 0.000 2.500 105 R HA 0.504 4.845 4.340 0.002 0.000 0.275 105 R C -0.472 175.875 176.300 0.078 0.000 1.051 105 R CA -0.146 55.987 56.100 0.054 0.000 1.088 105 R CB 1.031 31.352 30.300 0.035 0.000 1.063 105 R HN 0.468 nan 8.270 nan 0.000 0.511 106 S N 1.565 117.358 115.700 0.154 0.000 2.667 106 S HA 0.610 5.081 4.470 0.002 0.000 0.292 106 S C -0.859 173.813 174.600 0.120 0.000 1.126 106 S CA -0.683 57.603 58.200 0.144 0.000 0.881 106 S CB 1.640 64.936 63.200 0.161 0.000 1.132 106 S HN 0.456 nan 8.310 nan 0.000 0.492 107 I N 2.022 122.628 120.570 0.060 0.000 2.503 107 I HA 0.337 4.509 4.170 0.002 0.000 0.282 107 I C -1.707 174.546 176.117 0.227 0.000 1.059 107 I CA -0.466 60.944 61.300 0.183 0.000 1.081 107 I CB 1.058 39.157 38.000 0.165 0.000 1.210 107 I HN 0.516 nan 8.210 nan 0.000 0.450 108 Y N 6.635 127.071 120.300 0.226 0.000 2.323 108 Y HA 0.686 5.237 4.550 0.002 0.000 0.331 108 Y C -0.177 175.873 175.900 0.250 0.000 1.092 108 Y CA -0.566 57.580 58.100 0.076 0.000 1.150 108 Y CB 1.440 39.866 38.460 -0.057 0.000 1.200 108 Y HN 0.432 nan 8.280 nan 0.000 0.472 109 F N 0.089 120.115 119.950 0.127 0.000 2.654 109 F HA 0.555 5.083 4.527 0.003 0.000 0.314 109 F C -1.985 173.901 175.800 0.143 0.000 1.116 109 F CA -1.939 56.146 58.000 0.142 0.000 1.017 109 F CB 0.522 39.611 39.000 0.149 0.000 1.285 109 F HN 0.264 nan 8.300 nan 0.000 0.448 110 Y N 1.461 121.936 120.300 0.292 0.000 2.334 110 Y HA 0.409 4.960 4.550 0.002 0.000 0.325 110 Y C 0.565 176.513 175.900 0.081 0.000 1.308 110 Y CA -0.050 58.171 58.100 0.202 0.000 1.389 110 Y CB 0.752 39.278 38.460 0.110 0.000 1.328 110 Y HN 0.779 nan 8.280 nan 0.000 0.532 111 D N -0.972 119.455 120.400 0.044 0.000 2.595 111 D HA 0.137 4.779 4.640 0.002 0.000 0.268 111 D C -0.242 175.732 176.300 -0.544 0.000 1.181 111 D CA -0.514 53.046 54.000 -0.733 0.000 1.085 111 D CB -0.065 40.229 40.800 -0.843 0.000 1.186 111 D HN 0.391 nan 8.370 nan 0.000 0.621 112 F N -0.876 118.944 119.950 -0.217 0.000 2.773 112 F HA 0.233 4.760 4.527 0.001 0.000 0.304 112 F C 0.848 176.594 175.800 -0.089 0.000 1.129 112 F CA -0.142 57.801 58.000 -0.096 0.000 1.378 112 F CB 0.079 39.030 39.000 -0.082 0.000 1.095 112 F HN 0.058 nan 8.300 nan 0.000 0.565 113 D N -0.407 119.976 120.400 -0.028 0.000 2.563 113 D HA 0.042 4.684 4.640 0.002 0.000 0.237 113 D C -0.093 176.072 176.300 -0.225 0.000 1.282 113 D CA 0.086 54.007 54.000 -0.132 0.000 0.816 113 D CB 0.040 40.711 40.800 -0.214 0.000 1.066 113 D HN 0.077 nan 8.370 nan 0.000 0.501 114 N N 1.212 119.865 118.700 -0.079 0.000 2.815 114 N HA -0.171 4.571 4.740 0.002 0.000 0.249 114 N C -0.695 174.944 175.510 0.214 0.000 1.114 114 N CA 0.652 53.707 53.050 0.007 0.000 0.717 114 N CB -1.985 36.455 38.487 -0.079 0.000 1.074 114 N HN 0.560 nan 8.380 nan 0.000 0.555 115 H N 0.136 119.390 119.070 0.307 0.000 2.517 115 H HA 0.386 4.943 4.556 0.002 0.000 0.317 115 H C 0.250 175.707 175.328 0.215 0.000 1.080 115 H CA -0.883 55.295 56.048 0.217 0.000 1.301 115 H CB 1.313 31.230 29.762 0.258 0.000 1.425 115 H HN 0.058 nan 8.280 nan 0.000 0.471 116 L N 4.774 126.031 121.223 0.056 0.000 2.281 116 L HA 0.298 4.639 4.340 0.002 0.000 0.285 116 L C -1.514 175.141 176.870 -0.359 0.000 1.074 116 L CA 0.153 54.788 54.840 -0.342 0.000 0.817 116 L CB -0.415 41.443 42.059 -0.335 0.000 1.168 116 L HN 0.407 nan 8.230 nan 0.000 0.434 117 F N 3.435 123.122 119.950 -0.438 0.000 2.556 117 F HA 0.635 5.163 4.527 0.001 0.000 0.327 117 F C 0.137 175.495 175.800 -0.737 0.000 1.059 117 F CA -0.567 57.149 58.000 -0.475 0.000 0.953 117 F CB 1.718 40.457 39.000 -0.435 0.000 1.227 117 F HN 0.497 nan 8.300 nan 0.000 0.478 118 E N 2.109 122.150 120.200 -0.265 0.000 2.331 118 E HA 0.509 4.861 4.350 0.002 0.000 0.275 118 E C -2.033 174.590 176.600 0.038 0.000 0.895 118 E CA -0.618 55.573 56.400 -0.348 0.000 0.753 118 E CB 2.067 31.338 29.700 -0.716 0.000 1.216 118 E HN 0.615 nan 8.360 nan 0.000 0.434 119 L N 3.749 125.037 121.223 0.108 0.000 2.305 119 L HA 0.374 4.716 4.340 0.002 0.000 0.284 119 L C -0.760 176.146 176.870 0.060 0.000 1.013 119 L CA -0.803 54.107 54.840 0.117 0.000 0.819 119 L CB 1.257 43.321 42.059 0.008 0.000 1.227 119 L HN 0.528 nan 8.230 nan 0.000 0.417 120 H N 3.222 122.266 119.070 -0.045 0.000 2.551 120 H HA 0.521 5.078 4.556 0.003 0.000 0.321 120 H C -0.318 174.997 175.328 -0.022 0.000 1.028 120 H CA -0.634 55.387 56.048 -0.045 0.000 1.215 120 H CB 1.768 31.504 29.762 -0.043 0.000 1.414 120 H HN 0.579 nan 8.280 nan 0.000 0.480 121 A N 4.476 127.080 122.820 -0.360 0.000 3.094 121 A HA 0.627 4.948 4.320 0.002 0.000 0.288 121 A C 0.444 177.764 177.584 -0.440 0.000 1.519 121 A CA 0.429 52.293 52.037 -0.288 0.000 1.227 121 A CB -0.739 18.179 19.000 -0.137 0.000 1.175 121 A HN 0.876 nan 8.150 nan 0.000 0.568 122 G N -0.522 107.940 108.800 -0.565 0.000 2.490 122 G HA2 0.677 4.639 3.960 0.002 0.000 0.308 122 G HA3 0.677 4.639 3.960 0.002 0.000 0.308 122 G C -0.594 174.236 174.900 -0.116 0.000 1.286 122 G CA 0.267 45.145 45.100 -0.369 0.000 0.825 122 G HN 1.153 nan 8.290 nan 0.000 0.479 123 T N -2.599 111.972 114.554 0.029 0.000 2.816 123 T HA 0.510 4.862 4.350 0.002 0.000 0.299 123 T C 0.720 175.479 174.700 0.098 0.000 1.230 123 T CA -0.115 62.031 62.100 0.076 0.000 1.007 123 T CB 1.644 70.532 68.868 0.034 0.000 1.289 123 T HN 1.132 nan 8.240 nan 0.000 0.508 124 L N 0.819 122.082 121.223 0.067 0.000 2.109 124 L HA 0.226 4.567 4.340 0.002 0.000 0.207 124 L C 2.286 179.176 176.870 0.035 0.000 1.086 124 L CA 1.881 56.748 54.840 0.045 0.000 0.760 124 L CB -1.153 40.919 42.059 0.020 0.000 0.910 124 L HN 0.796 nan 8.230 nan 0.000 0.437 125 E N -0.225 119.992 120.200 0.029 0.000 2.209 125 E HA -0.231 4.121 4.350 0.002 0.000 0.196 125 E C 2.160 178.775 176.600 0.024 0.000 0.993 125 E CA 1.352 57.765 56.400 0.021 0.000 0.819 125 E CB -0.248 29.462 29.700 0.018 0.000 0.745 125 E HN 0.651 nan 8.360 nan 0.000 0.477 126 Q N -0.801 119.018 119.800 0.032 0.000 2.302 126 Q HA 0.065 4.406 4.340 0.002 0.000 0.202 126 Q C 1.972 177.996 176.000 0.040 0.000 0.936 126 Q CA 0.530 56.352 55.803 0.032 0.000 0.886 126 Q CB 0.167 28.923 28.738 0.030 0.000 0.986 126 Q HN -0.027 nan 8.270 nan 0.000 0.487 127 R N 0.752 121.282 120.500 0.051 0.000 2.127 127 R HA 0.051 4.392 4.340 0.002 0.000 0.217 127 R C 1.415 177.734 176.300 0.032 0.000 1.074 127 R CA 0.872 57.002 56.100 0.050 0.000 0.991 127 R CB 0.068 30.404 30.300 0.060 0.000 0.895 127 R HN 0.168 nan 8.270 nan 0.000 0.450 128 L N 0.165 121.402 121.223 0.025 0.000 2.591 128 L HA 0.161 4.503 4.340 0.002 0.000 0.228 128 L C 1.690 178.569 176.870 0.015 0.000 1.133 128 L CA 0.169 55.018 54.840 0.016 0.000 0.880 128 L CB -0.105 41.961 42.059 0.011 0.000 1.033 128 L HN 0.076 nan 8.230 nan 0.000 0.450 129 K N 1.320 121.731 120.400 0.018 0.000 2.025 129 K HA -0.030 4.291 4.320 0.002 0.000 0.211 129 K C 2.539 179.148 176.600 0.015 0.000 1.029 129 K CA 1.725 58.021 56.287 0.015 0.000 0.948 129 K CB -0.319 32.191 32.500 0.017 0.000 0.768 129 K HN -0.012 nan 8.250 nan 0.000 0.446 130 R N -0.504 120.006 120.500 0.018 0.000 2.204 130 R HA -0.137 4.205 4.340 0.002 0.000 0.253 130 R C 1.672 177.981 176.300 0.014 0.000 1.172 130 R CA 2.389 58.499 56.100 0.016 0.000 0.994 130 R CB -2.280 28.032 30.300 0.020 0.000 0.874 130 R HN 0.426 nan 8.270 nan 0.000 0.462 131 Y N 0.000 120.309 120.300 0.014 0.000 2.660 131 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 131 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 131 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758