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 2w24_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 L N 3.783 125.004 121.223 -0.004 0.000 2.427 5 L HA 0.331 4.667 4.340 -0.006 0.000 0.264 5 L C -0.321 176.546 176.870 -0.005 0.000 0.989 5 L CA -0.643 54.194 54.840 -0.005 0.000 0.865 5 L CB 1.576 43.630 42.059 -0.009 0.000 1.209 5 L HN 0.987 nan 8.230 nan 0.000 0.430 6 D N 0.061 120.460 120.400 -0.002 0.000 2.393 6 D HA 0.002 4.639 4.640 -0.006 0.000 0.246 6 D C 0.596 176.894 176.300 -0.003 0.000 1.275 6 D CA -0.344 53.655 54.000 -0.002 0.000 0.979 6 D CB 1.012 41.812 40.800 0.000 0.000 1.101 6 D HN 0.304 nan 8.370 nan 0.000 0.505 7 D N -0.947 119.452 120.400 -0.002 0.000 2.182 7 D HA -0.111 4.525 4.640 -0.006 0.000 0.201 7 D C 1.767 178.067 176.300 0.000 0.000 0.986 7 D CA 0.876 54.874 54.000 -0.002 0.000 0.847 7 D CB 0.001 40.801 40.800 -0.000 0.000 0.942 7 D HN 0.322 nan 8.370 nan 0.000 0.467 8 I N 0.903 121.474 120.570 0.002 0.000 2.233 8 I HA -0.163 4.004 4.170 -0.006 0.000 0.243 8 I C 1.574 177.695 176.117 0.006 0.000 1.093 8 I CA 1.159 62.462 61.300 0.005 0.000 1.380 8 I CB -0.874 37.130 38.000 0.006 0.000 1.067 8 I HN -0.002 nan 8.210 nan 0.000 0.413 9 D N 0.811 121.214 120.400 0.005 0.000 2.182 9 D HA -0.167 4.469 4.640 -0.006 0.000 0.201 9 D C 2.343 178.644 176.300 0.002 0.000 0.986 9 D CA 0.973 54.976 54.000 0.006 0.000 0.847 9 D CB -0.125 40.677 40.800 0.003 0.000 0.942 9 D HN 0.320 nan 8.370 nan 0.000 0.467 10 R N 0.093 120.592 120.500 -0.003 0.000 2.066 10 R HA -0.009 4.327 4.340 -0.006 0.000 0.232 10 R C 2.592 178.891 176.300 -0.003 0.000 1.131 10 R CA 0.655 56.750 56.100 -0.009 0.000 0.955 10 R CB -0.239 30.053 30.300 -0.014 0.000 0.851 10 R HN 0.198 nan 8.270 nan 0.000 0.432 11 I N 1.032 121.604 120.570 0.002 0.000 2.151 11 I HA -0.351 3.816 4.170 -0.006 0.000 0.243 11 I C 2.170 178.296 176.117 0.015 0.000 1.080 11 I CA 1.503 62.807 61.300 0.008 0.000 1.339 11 I CB -0.373 37.633 38.000 0.009 0.000 1.039 11 I HN 0.172 nan 8.210 nan 0.000 0.409 12 L N 0.235 121.468 121.223 0.017 0.000 2.046 12 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 12 L C 2.717 179.607 176.870 0.034 0.000 1.077 12 L CA 1.383 56.239 54.840 0.028 0.000 0.747 12 L CB -0.866 41.212 42.059 0.031 0.000 0.896 12 L HN 0.275 nan 8.230 nan 0.000 0.432 13 V N -1.842 118.085 119.914 0.022 0.000 2.427 13 V HA -0.219 3.898 4.120 -0.006 0.000 0.248 13 V C 2.627 178.731 176.094 0.016 0.000 1.051 13 V CA 1.634 63.944 62.300 0.016 0.000 1.048 13 V CB -0.790 31.032 31.823 -0.003 0.000 0.666 13 V HN 0.449 nan 8.190 nan 0.000 0.456 14 R N 0.171 120.678 120.500 0.011 0.000 2.070 14 R HA -0.166 4.170 4.340 -0.006 0.000 0.233 14 R C 2.408 178.726 176.300 0.029 0.000 1.137 14 R CA 2.123 58.233 56.100 0.016 0.000 0.945 14 R CB -0.355 29.951 30.300 0.009 0.000 0.845 14 R HN 0.616 nan 8.270 nan 0.000 0.430 15 E N 0.798 121.017 120.200 0.031 0.000 2.110 15 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 15 E C 2.150 178.782 176.600 0.053 0.000 0.988 15 E CA 0.997 57.419 56.400 0.037 0.000 0.804 15 E CB -0.181 29.539 29.700 0.033 0.000 0.745 15 E HN 0.439 nan 8.360 nan 0.000 0.458 16 L N 0.437 121.700 121.223 0.067 0.000 2.217 16 L HA -0.049 4.287 4.340 -0.006 0.000 0.211 16 L C 2.465 179.391 176.870 0.094 0.000 1.107 16 L CA 0.672 55.576 54.840 0.108 0.000 0.783 16 L CB -0.400 41.757 42.059 0.164 0.000 0.919 16 L HN 0.037 nan 8.230 nan 0.000 0.442 17 A N 0.304 123.159 122.820 0.058 0.000 1.877 17 A HA -0.156 4.160 4.320 -0.006 0.000 0.216 17 A C 2.513 180.130 177.584 0.054 0.000 1.186 17 A CA 1.719 53.784 52.037 0.048 0.000 0.620 17 A CB -0.666 18.355 19.000 0.035 0.000 0.822 17 A HN 0.365 nan 8.150 nan 0.000 0.443 18 A N -1.642 121.208 122.820 0.050 0.000 2.015 18 A HA 0.124 4.440 4.320 -0.006 0.000 0.219 18 A C 0.754 178.367 177.584 0.048 0.000 1.163 18 A CA 1.615 53.679 52.037 0.045 0.000 0.646 18 A CB -0.073 18.950 19.000 0.037 0.000 0.806 18 A HN 0.447 nan 8.150 nan 0.000 0.448 19 D N -2.645 117.790 120.400 0.057 0.000 2.312 19 D HA 0.331 4.967 4.640 -0.006 0.000 0.229 19 D C 0.573 176.917 176.300 0.075 0.000 1.337 19 D CA 0.343 54.377 54.000 0.056 0.000 0.964 19 D CB 0.321 41.144 40.800 0.038 0.000 1.456 19 D HN -0.021 nan 8.370 nan 0.000 0.547 20 G N 2.027 110.888 108.800 0.103 0.000 2.920 20 G HA2 -0.076 3.881 3.960 -0.006 0.000 0.208 20 G HA3 -0.076 3.881 3.960 -0.006 0.000 0.208 20 G C 1.112 176.044 174.900 0.054 0.000 1.159 20 G CA -0.029 45.175 45.100 0.172 0.000 0.784 20 G HN 0.370 nan 8.290 nan 0.000 0.535 21 R N 0.106 120.617 120.500 0.018 0.000 2.393 21 R HA 0.349 4.685 4.340 -0.006 0.000 0.244 21 R C 1.004 177.289 176.300 -0.025 0.000 0.920 21 R CA -0.101 55.981 56.100 -0.030 0.000 1.076 21 R CB 0.461 30.751 30.300 -0.016 0.000 1.119 21 R HN 0.242 nan 8.270 nan 0.000 0.524 22 A N 1.876 124.694 122.820 -0.003 0.000 2.567 22 A HA 0.011 4.327 4.320 -0.006 0.000 0.240 22 A C 0.677 178.249 177.584 -0.019 0.000 1.053 22 A CA 0.269 52.305 52.037 -0.001 0.000 0.755 22 A CB 0.005 19.015 19.000 0.016 0.000 0.978 22 A HN 0.329 nan 8.150 nan 0.000 0.507 23 T N 1.293 115.837 114.554 -0.016 0.000 2.898 23 T HA 0.313 4.660 4.350 -0.006 0.000 0.301 23 T C 1.178 175.869 174.700 -0.015 0.000 1.049 23 T CA -0.734 61.352 62.100 -0.022 0.000 1.095 23 T CB 0.491 69.348 68.868 -0.017 0.000 0.976 23 T HN 0.320 nan 8.240 nan 0.000 0.539 24 L N 2.365 123.576 121.223 -0.020 0.000 2.043 24 L HA -0.122 4.214 4.340 -0.006 0.000 0.212 24 L C 3.027 179.894 176.870 -0.005 0.000 1.075 24 L CA 2.320 57.153 54.840 -0.012 0.000 0.752 24 L CB -1.774 40.276 42.059 -0.015 0.000 0.891 24 L HN 1.017 nan 8.230 nan 0.000 0.432 25 S N -1.539 114.157 115.700 -0.006 0.000 2.368 25 S HA -0.178 4.289 4.470 -0.006 0.000 0.225 25 S C 1.765 176.364 174.600 -0.000 0.000 1.030 25 S CA 0.978 59.176 58.200 -0.003 0.000 0.999 25 S CB -0.472 62.725 63.200 -0.004 0.000 0.844 25 S HN 0.456 nan 8.310 nan 0.000 0.459 26 E N 1.627 121.827 120.200 -0.001 0.000 2.077 26 E HA -0.058 4.288 4.350 -0.006 0.000 0.193 26 E C 2.199 178.803 176.600 0.006 0.000 0.989 26 E CA 1.121 57.522 56.400 0.003 0.000 0.800 26 E CB -0.458 29.244 29.700 0.002 0.000 0.746 26 E HN 0.565 nan 8.360 nan 0.000 0.452 27 L N 0.558 121.785 121.223 0.007 0.000 2.017 27 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 27 L C 2.714 179.590 176.870 0.010 0.000 1.073 27 L CA 1.129 55.976 54.840 0.011 0.000 0.745 27 L CB -0.769 41.299 42.059 0.015 0.000 0.894 27 L HN 0.060 nan 8.230 nan 0.000 0.432 28 A N 0.316 123.140 122.820 0.007 0.000 1.896 28 A HA -0.334 3.982 4.320 -0.006 0.000 0.220 28 A C 2.454 180.041 177.584 0.005 0.000 1.206 28 A CA 2.979 55.019 52.037 0.006 0.000 0.647 28 A CB -1.216 17.786 19.000 0.003 0.000 0.828 28 A HN 0.531 nan 8.150 nan 0.000 0.455 29 T N -2.569 111.988 114.554 0.005 0.000 3.023 29 T HA -0.011 4.335 4.350 -0.006 0.000 0.266 29 T C 1.852 176.555 174.700 0.006 0.000 1.093 29 T CA 1.114 63.217 62.100 0.004 0.000 1.129 29 T CB -0.276 68.594 68.868 0.003 0.000 0.899 29 T HN 0.547 nan 8.240 nan 0.000 0.491 30 R N 0.494 120.998 120.500 0.007 0.000 2.119 30 R HA 0.316 4.652 4.340 -0.006 0.000 0.222 30 R C 2.630 178.935 176.300 0.008 0.000 1.088 30 R CA 1.063 57.168 56.100 0.008 0.000 0.984 30 R CB -0.264 30.042 30.300 0.010 0.000 0.884 30 R HN 0.472 nan 8.270 nan 0.000 0.447 31 A N 0.321 123.146 122.820 0.009 0.000 2.218 31 A HA 0.220 4.537 4.320 -0.006 0.000 0.209 31 A C 1.168 178.756 177.584 0.006 0.000 1.168 31 A CA 0.570 52.612 52.037 0.008 0.000 0.804 31 A CB -0.001 19.004 19.000 0.010 0.000 0.834 31 A HN 0.394 nan 8.150 nan 0.000 0.482 32 G N -0.516 108.287 108.800 0.006 0.000 2.314 32 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.292 32 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.292 32 G C -0.141 174.762 174.900 0.005 0.000 1.059 32 G CA 0.774 45.877 45.100 0.005 0.000 0.982 32 G HN 0.501 nan 8.290 nan 0.000 0.505 33 L N -0.562 120.664 121.223 0.005 0.000 2.257 33 L HA 0.761 5.097 4.340 -0.006 0.000 0.257 33 L C 1.109 177.981 176.870 0.004 0.000 1.033 33 L CA -0.725 54.118 54.840 0.005 0.000 0.835 33 L CB 1.813 43.875 42.059 0.006 0.000 1.398 33 L HN 0.361 nan 8.230 nan 0.000 0.429 34 S N -0.875 114.827 115.700 0.004 0.000 2.614 34 S HA 0.217 4.683 4.470 -0.006 0.000 0.265 34 S C 0.895 175.497 174.600 0.003 0.000 1.303 34 S CA -0.804 57.398 58.200 0.003 0.000 1.000 34 S CB 1.444 64.645 63.200 0.003 0.000 0.935 34 S HN 0.324 nan 8.310 nan 0.000 0.551 35 V N 1.763 121.678 119.914 0.002 0.000 2.407 35 V HA -0.135 3.981 4.120 -0.006 0.000 0.248 35 V C 2.745 178.840 176.094 0.001 0.000 1.055 35 V CA 2.225 64.526 62.300 0.001 0.000 1.049 35 V CB -1.239 30.583 31.823 -0.001 0.000 0.662 35 V HN 0.964 nan 8.190 nan 0.000 0.455 36 S N -0.033 115.668 115.700 0.002 0.000 2.368 36 S HA -0.148 4.318 4.470 -0.006 0.000 0.225 36 S C 2.221 176.824 174.600 0.005 0.000 1.030 36 S CA 1.434 59.636 58.200 0.003 0.000 0.999 36 S CB -0.391 62.810 63.200 0.002 0.000 0.844 36 S HN 0.652 nan 8.310 nan 0.000 0.459 37 A N 0.759 123.582 122.820 0.005 0.000 1.933 37 A HA -0.030 4.286 4.320 -0.006 0.000 0.218 37 A C 2.288 179.878 177.584 0.009 0.000 1.175 37 A CA 1.306 53.347 52.037 0.007 0.000 0.628 37 A CB -0.779 18.225 19.000 0.006 0.000 0.814 37 A HN 0.349 nan 8.150 nan 0.000 0.444 38 V N -0.071 119.848 119.914 0.009 0.000 2.295 38 V HA -0.329 3.787 4.120 -0.006 0.000 0.246 38 V C 2.749 178.852 176.094 0.014 0.000 1.049 38 V CA 2.398 64.705 62.300 0.012 0.000 1.024 38 V CB -0.755 31.074 31.823 0.010 0.000 0.648 38 V HN 0.807 nan 8.190 nan 0.000 0.447 39 Q N -0.144 119.662 119.800 0.010 0.000 2.096 39 Q HA -0.246 4.090 4.340 -0.006 0.000 0.204 39 Q C 2.424 178.434 176.000 0.016 0.000 0.982 39 Q CA 2.409 58.218 55.803 0.010 0.000 0.850 39 Q CB -0.269 28.472 28.738 0.004 0.000 0.901 39 Q HN 0.652 nan 8.270 nan 0.000 0.422 40 S N -0.449 115.259 115.700 0.014 0.000 2.387 40 S HA -0.086 4.380 4.470 -0.006 0.000 0.226 40 S C 1.921 176.532 174.600 0.018 0.000 1.026 40 S CA 0.710 58.919 58.200 0.015 0.000 0.972 40 S CB -0.173 63.033 63.200 0.011 0.000 0.814 40 S HN 0.401 nan 8.310 nan 0.000 0.477 41 R N 0.172 120.683 120.500 0.018 0.000 2.091 41 R HA -0.036 4.300 4.340 -0.006 0.000 0.238 41 R C 2.285 178.603 176.300 0.030 0.000 1.136 41 R CA 1.616 57.729 56.100 0.020 0.000 0.959 41 R CB -0.692 29.619 30.300 0.018 0.000 0.856 41 R HN 0.355 nan 8.270 nan 0.000 0.437 42 V N 0.582 120.519 119.914 0.038 0.000 2.295 42 V HA -0.268 3.848 4.120 -0.006 0.000 0.246 42 V C 2.268 178.402 176.094 0.067 0.000 1.049 42 V CA 1.764 64.101 62.300 0.061 0.000 1.024 42 V CB -0.426 31.441 31.823 0.073 0.000 0.648 42 V HN 0.294 nan 8.190 nan 0.000 0.447 43 R N -0.674 119.857 120.500 0.052 0.000 2.105 43 R HA -0.170 4.166 4.340 -0.006 0.000 0.239 43 R C 2.581 178.902 176.300 0.036 0.000 1.135 43 R CA 1.558 57.686 56.100 0.047 0.000 0.967 43 R CB -0.336 29.984 30.300 0.033 0.000 0.861 43 R HN 0.373 nan 8.270 nan 0.000 0.442 44 R N 0.332 120.849 120.500 0.028 0.000 2.062 44 R HA -0.130 4.206 4.340 -0.006 0.000 0.231 44 R C 1.936 178.248 176.300 0.019 0.000 1.136 44 R CA 1.219 57.332 56.100 0.020 0.000 0.948 44 R CB -0.287 30.023 30.300 0.016 0.000 0.845 44 R HN 0.108 nan 8.270 nan 0.000 0.430 45 L N 1.750 122.986 121.223 0.022 0.000 2.034 45 L HA -0.240 4.096 4.340 -0.006 0.000 0.217 45 L C 2.179 179.056 176.870 0.012 0.000 1.077 45 L CA 1.891 56.740 54.840 0.016 0.000 0.769 45 L CB -1.049 41.025 42.059 0.024 0.000 0.890 45 L HN 0.283 nan 8.230 nan 0.000 0.435 46 E N -1.166 119.053 120.200 0.031 0.000 2.072 46 E HA -0.173 4.173 4.350 -0.006 0.000 0.191 46 E C 2.186 178.796 176.600 0.017 0.000 0.985 46 E CA 1.458 57.875 56.400 0.028 0.000 0.801 46 E CB -0.144 29.601 29.700 0.075 0.000 0.750 46 E HN 0.601 nan 8.360 nan 0.000 0.452 47 S N 0.558 116.271 115.700 0.021 0.000 2.436 47 S HA -0.012 4.454 4.470 -0.006 0.000 0.228 47 S C 1.235 175.840 174.600 0.008 0.000 1.014 47 S CA -0.002 58.207 58.200 0.015 0.000 0.950 47 S CB 0.029 63.239 63.200 0.017 0.000 0.784 47 S HN 0.021 nan 8.310 nan 0.000 0.504 48 R N 0.045 120.548 120.500 0.006 0.000 2.611 48 R HA 0.428 4.764 4.340 -0.006 0.000 0.243 48 R C 2.073 178.371 176.300 -0.004 0.000 1.260 48 R CA 0.130 56.231 56.100 0.002 0.000 1.095 48 R CB -0.565 29.736 30.300 0.002 0.000 1.259 48 R HN 0.306 nan 8.270 nan 0.000 0.575 49 G N -0.123 108.674 108.800 -0.005 0.000 2.470 49 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.220 49 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.220 49 G C 1.238 176.127 174.900 -0.020 0.000 1.121 49 G CA 0.515 45.609 45.100 -0.010 0.000 0.766 49 G HN 0.240 nan 8.290 nan 0.000 0.553 50 V N -0.066 119.836 119.914 -0.021 0.000 2.379 50 V HA 0.013 4.129 4.120 -0.006 0.000 0.245 50 V C 1.149 177.211 176.094 -0.053 0.000 1.044 50 V CA 0.741 63.024 62.300 -0.028 0.000 1.036 50 V CB -0.133 31.680 31.823 -0.018 0.000 0.664 50 V HN 0.082 nan 8.190 nan 0.000 0.453 51 V N 0.686 120.556 119.914 -0.074 0.000 2.384 51 V HA 0.271 4.387 4.120 -0.006 0.000 0.287 51 V C 0.464 176.457 176.094 -0.169 0.000 1.020 51 V CA -0.261 61.945 62.300 -0.157 0.000 0.850 51 V CB 1.502 33.213 31.823 -0.187 0.000 0.987 51 V HN 0.427 nan 8.190 nan 0.000 0.436 52 Q N 3.336 123.025 119.800 -0.185 0.000 2.319 52 Q HA 0.475 4.811 4.340 -0.006 0.000 0.209 52 Q C 0.845 176.759 176.000 -0.144 0.000 0.884 52 Q CA 0.499 56.230 55.803 -0.121 0.000 0.938 52 Q CB 1.394 30.086 28.738 -0.077 0.000 1.098 52 Q HN 0.948 nan 8.270 nan 0.000 0.517 53 G N -0.148 108.477 108.800 -0.292 0.000 2.341 53 G HA2 0.225 4.181 3.960 -0.006 0.000 0.293 53 G HA3 0.225 4.181 3.960 -0.006 0.000 0.293 53 G C -2.188 172.427 174.900 -0.474 0.000 1.298 53 G CA -0.974 43.985 45.100 -0.235 0.000 0.868 53 G HN 0.050 nan 8.290 nan 0.000 0.540 54 Y N -0.153 120.154 120.300 0.012 0.000 2.477 54 Y HA 0.770 5.316 4.550 -0.006 0.000 0.347 54 Y C 0.607 176.515 175.900 0.014 0.000 0.981 54 Y CA 0.139 58.247 58.100 0.014 0.000 1.033 54 Y CB 2.438 40.905 38.460 0.012 0.000 1.245 54 Y HN 1.204 nan 8.280 nan 0.000 0.455 55 S N 1.283 117.072 115.700 0.149 0.000 2.548 55 S HA 0.807 5.273 4.470 -0.006 0.000 0.276 55 S C -0.636 174.013 174.600 0.082 0.000 1.129 55 S CA -0.812 57.443 58.200 0.092 0.000 0.931 55 S CB 0.930 64.163 63.200 0.056 0.000 1.068 55 S HN 0.900 nan 8.310 nan 0.000 0.480 56 A N 1.407 124.265 122.820 0.063 0.000 2.488 56 A HA 0.635 4.951 4.320 -0.006 0.000 0.249 56 A C 0.869 178.479 177.584 0.044 0.000 1.083 56 A CA 0.247 52.314 52.037 0.049 0.000 0.768 56 A CB -0.461 18.561 19.000 0.037 0.000 1.017 56 A HN 1.787 nan 8.150 nan 0.000 0.496 57 R N 3.565 124.091 120.500 0.043 0.000 2.248 57 R HA 0.461 4.797 4.340 -0.006 0.000 0.337 57 R C -0.175 176.145 176.300 0.033 0.000 1.085 57 R CA -0.239 55.885 56.100 0.041 0.000 0.934 57 R CB -0.568 29.759 30.300 0.045 0.000 1.034 57 R HN 0.658 nan 8.270 nan 0.000 0.465 58 I N 2.179 122.768 120.570 0.032 0.000 2.428 58 I HA 0.180 4.346 4.170 -0.006 0.000 0.289 58 I C 0.290 176.422 176.117 0.025 0.000 1.019 58 I CA -1.387 59.928 61.300 0.025 0.000 1.351 58 I CB 1.419 39.435 38.000 0.026 0.000 1.412 58 I HN 0.608 nan 8.210 nan 0.000 0.513 59 N N 8.442 127.150 118.700 0.014 0.000 2.431 59 N HA 0.128 4.864 4.740 -0.006 0.000 0.265 59 N C -1.837 173.680 175.510 0.011 0.000 1.184 59 N CA -1.458 51.597 53.050 0.009 0.000 0.943 59 N CB 1.367 39.854 38.487 -0.001 0.000 1.080 59 N HN 0.283 nan 8.380 nan 0.000 0.477 60 P HA -0.014 nan 4.420 nan 0.000 0.220 60 P C 0.645 177.961 177.300 0.028 0.000 1.152 60 P CA 0.995 64.138 63.100 0.071 0.000 0.812 60 P CB 0.442 32.203 31.700 0.102 0.000 0.792 61 E N 0.100 120.304 120.200 0.007 0.000 2.118 61 E HA -0.155 4.192 4.350 -0.006 0.000 0.195 61 E C 2.052 178.630 176.600 -0.036 0.000 0.992 61 E CA 1.329 57.721 56.400 -0.014 0.000 0.804 61 E CB -0.542 29.147 29.700 -0.019 0.000 0.741 61 E HN 0.183 nan 8.360 nan 0.000 0.458 62 A N 0.930 123.729 122.820 -0.036 0.000 2.066 62 A HA -0.082 4.234 4.320 -0.006 0.000 0.218 62 A C 2.253 179.794 177.584 -0.072 0.000 1.157 62 A CA 1.134 53.144 52.037 -0.044 0.000 0.670 62 A CB -0.248 18.735 19.000 -0.029 0.000 0.804 62 A HN 0.226 nan 8.150 nan 0.000 0.453 63 V N -4.219 115.630 119.914 -0.108 0.000 3.596 63 V HA 0.560 4.677 4.120 -0.006 0.000 0.289 63 V C 1.188 177.120 176.094 -0.271 0.000 1.336 63 V CA 0.649 62.846 62.300 -0.173 0.000 1.137 63 V CB -0.720 30.990 31.823 -0.188 0.000 0.966 63 V HN 1.292 nan 8.190 nan 0.000 0.428 64 G N 0.345 109.023 108.800 -0.203 0.000 2.179 64 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.220 64 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.220 64 G C -0.057 174.764 174.900 -0.131 0.000 0.990 64 G CA 0.140 45.134 45.100 -0.176 0.000 0.646 64 G HN 0.672 nan 8.290 nan 0.000 0.517 65 H N 1.002 120.055 119.070 -0.028 0.000 3.014 65 H HA 0.440 4.993 4.556 -0.005 0.000 0.266 65 H C 1.693 176.997 175.328 -0.039 0.000 1.455 65 H CA -0.236 55.791 56.048 -0.035 0.000 1.402 65 H CB -0.028 29.711 29.762 -0.039 0.000 1.626 65 H HN 0.316 nan 8.280 nan 0.000 0.520 66 L N 1.995 123.261 121.223 0.071 0.000 2.554 66 L HA 0.105 4.441 4.340 -0.006 0.000 0.226 66 L C 0.407 177.279 176.870 0.004 0.000 1.137 66 L CA 0.430 55.283 54.840 0.021 0.000 0.863 66 L CB 0.275 42.336 42.059 0.005 0.000 0.985 66 L HN 0.193 nan 8.230 nan 0.000 0.451 67 L N -1.013 120.213 121.223 0.004 0.000 2.410 67 L HA 0.526 4.863 4.340 -0.006 0.000 0.270 67 L C -0.628 176.206 176.870 -0.060 0.000 0.983 67 L CA 0.147 54.971 54.840 -0.028 0.000 0.822 67 L CB 2.199 44.245 42.059 -0.022 0.000 1.285 67 L HN -0.195 nan 8.230 nan 0.000 0.409 68 S N 2.290 117.936 115.700 -0.090 0.000 2.568 68 S HA 0.986 5.452 4.470 -0.006 0.000 0.293 68 S C -1.121 173.376 174.600 -0.171 0.000 1.089 68 S CA -0.332 57.779 58.200 -0.149 0.000 0.945 68 S CB 1.986 65.082 63.200 -0.172 0.000 1.077 68 S HN 0.824 nan 8.310 nan 0.000 0.485 69 A N 1.494 124.182 122.820 -0.221 0.000 2.594 69 A HA 0.794 5.110 4.320 -0.006 0.000 0.295 69 A C -1.733 175.690 177.584 -0.267 0.000 1.071 69 A CA -0.681 51.244 52.037 -0.187 0.000 0.685 69 A CB 0.724 19.687 19.000 -0.061 0.000 1.285 69 A HN 0.632 nan 8.150 nan 0.000 0.405 70 F N 0.752 120.710 119.950 0.013 0.000 2.404 70 F HA 0.500 5.025 4.527 -0.004 0.000 0.345 70 F C 0.598 176.413 175.800 0.024 0.000 1.110 70 F CA -0.167 57.849 58.000 0.026 0.000 1.130 70 F CB 2.017 41.033 39.000 0.026 0.000 1.129 70 F HN 0.431 nan 8.300 nan 0.000 0.500 71 V N 3.532 123.581 119.914 0.225 0.000 2.443 71 V HA 0.851 4.967 4.120 -0.006 0.000 0.293 71 V C -0.698 175.486 176.094 0.150 0.000 1.021 71 V CA -0.528 61.858 62.300 0.143 0.000 0.848 71 V CB 0.924 32.791 31.823 0.073 0.000 0.998 71 V HN 0.865 nan 8.190 nan 0.000 0.424 72 A N 7.878 130.771 122.820 0.121 0.000 2.309 72 A HA 0.867 5.183 4.320 -0.006 0.000 0.298 72 A C -0.157 177.485 177.584 0.097 0.000 1.165 72 A CA -0.511 51.591 52.037 0.107 0.000 0.821 72 A CB 0.506 19.547 19.000 0.067 0.000 1.102 72 A HN 1.725 nan 8.150 nan 0.000 0.500 73 I N -0.236 120.409 120.570 0.126 0.000 2.608 73 I HA 0.851 5.017 4.170 -0.006 0.000 0.295 73 I C -0.458 175.738 176.117 0.131 0.000 1.049 73 I CA -0.443 60.930 61.300 0.121 0.000 1.063 73 I CB 2.526 40.600 38.000 0.124 0.000 1.248 73 I HN 0.534 nan 8.210 nan 0.000 0.424 74 T N 3.799 118.409 114.554 0.093 0.000 2.921 74 T HA 0.560 4.906 4.350 -0.006 0.000 0.297 74 T C -2.888 171.856 174.700 0.073 0.000 1.013 74 T CA -1.851 60.296 62.100 0.078 0.000 0.990 74 T CB 1.930 70.820 68.868 0.037 0.000 1.023 74 T HN 0.492 nan 8.240 nan 0.000 0.447 75 P HA 0.073 nan 4.420 nan 0.000 0.260 75 P C 1.086 178.412 177.300 0.042 0.000 1.172 75 P CA 0.096 63.236 63.100 0.066 0.000 0.760 75 P CB 0.316 32.057 31.700 0.069 0.000 0.773 76 L N 1.789 123.033 121.223 0.036 0.000 2.265 76 L HA -0.087 4.249 4.340 -0.006 0.000 0.215 76 L C 0.856 177.739 176.870 0.023 0.000 1.117 76 L CA 1.504 56.360 54.840 0.026 0.000 0.782 76 L CB -0.084 41.989 42.059 0.023 0.000 0.914 76 L HN 0.460 nan 8.230 nan 0.000 0.441 77 D N -1.128 119.287 120.400 0.026 0.000 2.478 77 D HA 0.167 4.803 4.640 -0.006 0.000 0.240 77 D C -2.170 174.146 176.300 0.026 0.000 1.364 77 D CA -1.508 52.505 54.000 0.022 0.000 0.987 77 D CB 1.728 42.540 40.800 0.019 0.000 1.328 77 D HN -0.186 nan 8.370 nan 0.000 0.584 78 P HA 0.000 nan 4.420 nan 0.000 0.245 78 P C 1.106 178.420 177.300 0.023 0.000 1.212 78 P CA 0.311 63.426 63.100 0.026 0.000 0.774 78 P CB 0.268 31.979 31.700 0.017 0.000 0.999 79 S N 0.669 116.381 115.700 0.020 0.000 2.380 79 S HA -0.159 4.308 4.470 -0.006 0.000 0.213 79 S C 0.997 175.610 174.600 0.023 0.000 1.037 79 S CA 0.177 58.388 58.200 0.018 0.000 1.034 79 S CB -1.810 61.399 63.200 0.014 0.000 1.022 79 S HN 0.258 nan 8.310 nan 0.000 0.418 80 Q N 3.212 123.026 119.800 0.023 0.000 2.859 80 Q HA 0.061 4.397 4.340 -0.006 0.000 0.364 80 Q C -2.497 173.522 176.000 0.032 0.000 1.067 80 Q CA -0.321 55.497 55.803 0.025 0.000 1.162 80 Q CB -1.365 27.387 28.738 0.024 0.000 1.023 80 Q HN 0.300 nan 8.270 nan 0.000 0.415 81 P HA 0.027 nan 4.420 nan 0.000 0.272 81 P C -0.493 176.836 177.300 0.049 0.000 1.230 81 P CA -0.278 62.844 63.100 0.037 0.000 0.788 81 P CB 0.496 32.213 31.700 0.029 0.000 0.949 82 D N 0.643 121.085 120.400 0.071 0.000 2.339 82 D HA 0.032 4.668 4.640 -0.006 0.000 0.256 82 D C 0.369 176.718 176.300 0.081 0.000 1.214 82 D CA 0.470 54.535 54.000 0.108 0.000 0.877 82 D CB 0.157 41.068 40.800 0.185 0.000 1.111 82 D HN 0.214 nan 8.370 nan 0.000 0.478 83 D N 2.221 122.647 120.400 0.043 0.000 2.455 83 D HA 0.086 4.722 4.640 -0.006 0.000 0.228 83 D C 1.712 177.974 176.300 -0.064 0.000 1.070 83 D CA 0.176 54.176 54.000 0.000 0.000 0.881 83 D CB 0.576 41.380 40.800 0.007 0.000 1.087 83 D HN 0.447 nan 8.370 nan 0.000 0.498 84 A N 2.381 125.130 122.820 -0.117 0.000 1.884 84 A HA -0.179 4.137 4.320 -0.006 0.000 0.219 84 A C -0.421 176.971 177.584 -0.321 0.000 1.197 84 A CA 1.819 53.713 52.037 -0.238 0.000 0.637 84 A CB -1.706 17.095 19.000 -0.332 0.000 0.827 84 A HN 0.218 nan 8.150 nan 0.000 0.450 85 P HA -0.140 nan 4.420 nan 0.000 0.215 85 P C 1.727 178.936 177.300 -0.151 0.000 1.153 85 P CA 2.049 64.967 63.100 -0.304 0.000 0.853 85 P CB -0.227 31.316 31.700 -0.261 0.000 0.788 86 A N 0.583 123.343 122.820 -0.099 0.000 1.845 86 A HA -0.224 4.092 4.320 -0.006 0.000 0.215 86 A C 2.253 179.833 177.584 -0.007 0.000 1.195 86 A CA 1.782 53.795 52.037 -0.040 0.000 0.616 86 A CB -1.259 17.728 19.000 -0.021 0.000 0.832 86 A HN 0.098 nan 8.150 nan 0.000 0.443 87 R N -0.513 119.982 120.500 -0.008 0.000 2.200 87 R HA -0.023 4.313 4.340 -0.006 0.000 0.234 87 R C 1.523 177.841 176.300 0.029 0.000 1.127 87 R CA 1.267 57.398 56.100 0.053 0.000 0.989 87 R CB -0.454 29.864 30.300 0.031 0.000 0.869 87 R HN 0.493 nan 8.270 nan 0.000 0.459 88 L N 0.006 121.178 121.223 -0.086 0.000 2.567 88 L HA 0.060 4.396 4.340 -0.006 0.000 0.225 88 L C 2.096 178.859 176.870 -0.179 0.000 1.119 88 L CA 0.241 54.974 54.840 -0.178 0.000 0.871 88 L CB -0.058 41.900 42.059 -0.169 0.000 1.036 88 L HN 0.137 nan 8.230 nan 0.000 0.459 89 E N 0.384 120.533 120.200 -0.085 0.000 2.209 89 E HA -0.247 4.099 4.350 -0.006 0.000 0.196 89 E C 1.787 178.377 176.600 -0.017 0.000 0.993 89 E CA 1.078 57.449 56.400 -0.048 0.000 0.819 89 E CB 0.129 29.822 29.700 -0.011 0.000 0.745 89 E HN 0.633 nan 8.360 nan 0.000 0.477 90 H N -0.960 118.085 119.070 -0.042 0.000 2.539 90 H HA 0.160 4.713 4.556 -0.006 0.000 0.269 90 H C 0.196 175.507 175.328 -0.030 0.000 0.980 90 H CA -0.187 55.842 56.048 -0.032 0.000 1.152 90 H CB -0.120 29.626 29.762 -0.026 0.000 1.407 90 H HN 0.064 nan 8.280 nan 0.000 0.564 91 I N 2.605 122.934 120.570 -0.402 0.000 2.301 91 I HA 0.024 4.190 4.170 -0.006 0.000 0.292 91 I C 0.781 176.815 176.117 -0.137 0.000 1.046 91 I CA -0.147 60.991 61.300 -0.271 0.000 1.282 91 I CB 1.421 39.245 38.000 -0.295 0.000 1.409 91 I HN 0.184 nan 8.210 nan 0.000 0.484 92 E N 4.570 124.722 120.200 -0.079 0.000 2.285 92 E HA -0.136 4.210 4.350 -0.006 0.000 0.194 92 E C 1.255 177.811 176.600 -0.074 0.000 0.997 92 E CA 0.559 56.928 56.400 -0.052 0.000 0.845 92 E CB 0.201 29.893 29.700 -0.014 0.000 0.782 92 E HN 0.643 nan 8.360 nan 0.000 0.491 93 E N 1.381 121.526 120.200 -0.093 0.000 2.478 93 E HA -0.059 4.287 4.350 -0.006 0.000 0.198 93 E C 1.035 177.550 176.600 -0.143 0.000 1.046 93 E CA 0.170 56.488 56.400 -0.136 0.000 0.870 93 E CB -0.451 29.158 29.700 -0.151 0.000 0.818 93 E HN 0.091 nan 8.360 nan 0.000 0.527 94 V N 1.663 121.505 119.914 -0.121 0.000 2.405 94 V HA 0.067 4.183 4.120 -0.006 0.000 0.264 94 V C 1.039 177.070 176.094 -0.104 0.000 1.048 94 V CA 0.007 62.240 62.300 -0.112 0.000 0.966 94 V CB 1.036 32.795 31.823 -0.107 0.000 1.015 94 V HN 0.224 nan 8.190 nan 0.000 0.477 95 E N 4.670 124.809 120.200 -0.102 0.000 2.340 95 E HA 0.179 4.525 4.350 -0.006 0.000 0.194 95 E C 0.399 176.946 176.600 -0.088 0.000 0.996 95 E CA 0.376 56.725 56.400 -0.086 0.000 0.869 95 E CB 0.471 30.120 29.700 -0.084 0.000 0.835 95 E HN 0.772 nan 8.360 nan 0.000 0.493 96 S N -1.068 114.572 115.700 -0.101 0.000 2.570 96 S HA 0.493 4.959 4.470 -0.006 0.000 0.270 96 S C -1.718 172.740 174.600 -0.237 0.000 1.149 96 S CA -0.820 57.255 58.200 -0.208 0.000 0.837 96 S CB 2.009 65.094 63.200 -0.192 0.000 1.124 96 S HN 0.247 nan 8.310 nan 0.000 0.465 97 C N 2.605 121.639 119.300 -0.444 0.000 2.705 97 C HA 0.714 5.170 4.460 -0.006 0.000 0.369 97 C C -2.210 172.599 174.990 -0.302 0.000 1.069 97 C CA -0.467 58.406 59.018 -0.241 0.000 1.260 97 C CB -0.764 26.878 27.740 -0.162 0.000 1.764 97 C HN 0.869 nan 8.230 nan 0.000 0.469 98 Y N 3.889 124.280 120.300 0.151 0.000 2.425 98 Y HA 0.608 5.154 4.550 -0.006 0.000 0.344 98 Y C 0.700 176.737 175.900 0.228 0.000 0.969 98 Y CA -0.454 57.736 58.100 0.150 0.000 1.052 98 Y CB 2.035 40.552 38.460 0.095 0.000 1.215 98 Y HN 0.736 nan 8.280 nan 0.000 0.451 99 S N 1.242 117.138 115.700 0.327 0.000 2.646 99 S HA 0.849 5.315 4.470 -0.006 0.000 0.276 99 S C -0.794 173.813 174.600 0.012 0.000 1.222 99 S CA -0.607 57.620 58.200 0.046 0.000 1.014 99 S CB 1.860 64.997 63.200 -0.106 0.000 0.991 99 S HN 0.479 nan 8.310 nan 0.000 0.533 100 V N 0.346 120.203 119.914 -0.094 0.000 3.048 100 V HA 0.722 4.838 4.120 -0.006 0.000 0.303 100 V C -0.086 175.954 176.094 -0.090 0.000 1.214 100 V CA -0.567 61.695 62.300 -0.063 0.000 0.984 100 V CB 2.066 33.865 31.823 -0.041 0.000 1.054 100 V HN 1.355 nan 8.190 nan 0.000 0.430 101 A N 2.362 125.141 122.820 -0.068 0.000 2.304 101 A HA 0.964 5.280 4.320 -0.006 0.000 0.271 101 A C 0.754 178.301 177.584 -0.061 0.000 1.091 101 A CA 0.658 52.656 52.037 -0.064 0.000 0.812 101 A CB 0.710 19.680 19.000 -0.050 0.000 1.056 101 A HN 2.506 nan 8.150 nan 0.000 0.489 102 G N -0.093 108.674 108.800 -0.055 0.000 2.384 102 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.200 102 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.200 102 G C 0.512 175.386 174.900 -0.044 0.000 1.205 102 G CA 0.481 45.553 45.100 -0.046 0.000 1.116 102 G HN 0.872 nan 8.290 nan 0.000 0.547 103 E N 0.338 120.516 120.200 -0.036 0.000 2.216 103 E HA 0.181 4.527 4.350 -0.006 0.000 0.192 103 E C 0.942 177.525 176.600 -0.029 0.000 0.988 103 E CA 1.257 57.640 56.400 -0.028 0.000 0.834 103 E CB 0.070 29.758 29.700 -0.020 0.000 0.772 103 E HN 0.487 nan 8.360 nan 0.000 0.479 104 E N -1.221 118.959 120.200 -0.034 0.000 2.227 104 E HA 0.227 4.573 4.350 -0.006 0.000 0.268 104 E C 0.102 176.656 176.600 -0.076 0.000 0.990 104 E CA -0.174 56.209 56.400 -0.028 0.000 0.856 104 E CB 1.867 31.564 29.700 -0.005 0.000 1.159 104 E HN -0.049 nan 8.360 nan 0.000 0.401 105 S N 0.407 116.044 115.700 -0.105 0.000 2.499 105 S HA 0.141 4.607 4.470 -0.006 0.000 0.225 105 S C -0.383 173.859 174.600 -0.597 0.000 1.050 105 S CA 0.170 58.161 58.200 -0.348 0.000 0.928 105 S CB 0.207 63.158 63.200 -0.414 0.000 0.803 105 S HN 0.390 nan 8.310 nan 0.000 0.506 106 Y N 0.032 120.357 120.300 0.042 0.000 2.576 106 Y HA 0.692 5.239 4.550 -0.005 0.000 0.346 106 Y C -0.561 175.390 175.900 0.084 0.000 1.018 106 Y CA -1.238 56.902 58.100 0.067 0.000 1.050 106 Y CB 1.359 39.853 38.460 0.056 0.000 1.280 106 Y HN -0.246 nan 8.280 nan 0.000 0.474 107 V N 3.715 123.819 119.914 0.316 0.000 2.487 107 V HA 0.493 4.609 4.120 -0.006 0.000 0.298 107 V C -0.614 175.684 176.094 0.341 0.000 1.028 107 V CA -0.809 61.657 62.300 0.277 0.000 0.860 107 V CB 1.568 33.510 31.823 0.199 0.000 0.991 107 V HN 0.534 nan 8.190 nan 0.000 0.427 108 L N 5.029 126.410 121.223 0.263 0.000 2.330 108 L HA 0.697 5.033 4.340 -0.006 0.000 0.271 108 L C -0.754 176.249 176.870 0.222 0.000 1.013 108 L CA -0.864 54.088 54.840 0.185 0.000 0.816 108 L CB 1.826 43.927 42.059 0.070 0.000 1.287 108 L HN 0.452 nan 8.230 nan 0.000 0.435 109 L N 2.213 123.512 121.223 0.126 0.000 2.329 109 L HA 0.779 5.115 4.340 -0.006 0.000 0.279 109 L C -0.955 175.857 176.870 -0.097 0.000 1.014 109 L CA -0.249 54.567 54.840 -0.039 0.000 0.814 109 L CB 1.887 43.912 42.059 -0.057 0.000 1.257 109 L HN 0.357 nan 8.230 nan 0.000 0.424 110 V N 5.382 125.204 119.914 -0.154 0.000 2.841 110 V HA 0.679 4.795 4.120 -0.006 0.000 0.310 110 V C -0.685 175.293 176.094 -0.194 0.000 1.090 110 V CA -0.642 61.570 62.300 -0.147 0.000 0.930 110 V CB 2.441 34.203 31.823 -0.101 0.000 1.014 110 V HN 0.822 nan 8.190 nan 0.000 0.425 111 R N 2.680 123.031 120.500 -0.248 0.000 2.628 111 R HA 0.898 5.235 4.340 -0.006 0.000 0.288 111 R C -1.647 174.439 176.300 -0.357 0.000 0.980 111 R CA -0.610 55.295 56.100 -0.325 0.000 0.891 111 R CB 2.531 32.556 30.300 -0.458 0.000 1.188 111 R HN 0.455 nan 8.270 nan 0.000 0.450 112 V N 0.345 120.158 119.914 -0.168 0.000 3.226 112 V HA 0.405 4.521 4.120 -0.006 0.000 0.304 112 V C -0.103 176.040 176.094 0.082 0.000 1.336 112 V CA -0.273 62.006 62.300 -0.034 0.000 1.066 112 V CB 2.212 34.002 31.823 -0.054 0.000 1.087 112 V HN 0.923 nan 8.190 nan 0.000 0.451 113 A N 1.082 123.953 122.820 0.085 0.000 2.030 113 A HA 0.519 4.836 4.320 -0.006 0.000 0.215 113 A C 0.739 178.341 177.584 0.030 0.000 1.164 113 A CA 1.262 53.341 52.037 0.070 0.000 0.697 113 A CB -0.126 18.904 19.000 0.049 0.000 0.827 113 A HN 1.530 nan 8.150 nan 0.000 0.457 114 S N -4.317 111.393 115.700 0.016 0.000 2.655 114 S HA 0.591 5.057 4.470 -0.006 0.000 0.266 114 S C 0.806 175.406 174.600 -0.001 0.000 1.149 114 S CA 0.029 58.232 58.200 0.005 0.000 0.818 114 S CB 0.678 63.880 63.200 0.005 0.000 1.130 114 S HN 1.063 nan 8.310 nan 0.000 0.476 115 A N 1.130 123.949 122.820 -0.002 0.000 1.883 115 A HA -0.040 4.276 4.320 -0.006 0.000 0.217 115 A C 2.152 179.735 177.584 -0.002 0.000 1.186 115 A CA 1.326 53.361 52.037 -0.003 0.000 0.624 115 A CB -0.839 18.160 19.000 -0.002 0.000 0.822 115 A HN 0.664 nan 8.150 nan 0.000 0.444 116 R N -0.484 120.016 120.500 -0.001 0.000 2.115 116 R HA -0.026 4.310 4.340 -0.006 0.000 0.230 116 R C 2.309 178.609 176.300 -0.001 0.000 1.111 116 R CA 1.280 57.380 56.100 -0.000 0.000 0.976 116 R CB -0.958 29.343 30.300 0.001 0.000 0.870 116 R HN 0.547 nan 8.270 nan 0.000 0.445 117 A N 0.902 123.722 122.820 -0.000 0.000 1.968 117 A HA -0.095 4.221 4.320 -0.006 0.000 0.217 117 A C 2.165 179.744 177.584 -0.008 0.000 1.169 117 A CA 0.666 52.702 52.037 -0.001 0.000 0.638 117 A CB -0.341 18.663 19.000 0.006 0.000 0.812 117 A HN 0.198 nan 8.150 nan 0.000 0.446 118 L N 0.988 122.205 121.223 -0.010 0.000 2.017 118 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 118 L C 2.480 179.344 176.870 -0.011 0.000 1.073 118 L CA 2.736 57.566 54.840 -0.016 0.000 0.745 118 L CB -0.641 41.408 42.059 -0.017 0.000 0.894 118 L HN 0.669 nan 8.230 nan 0.000 0.432 119 E N -1.354 118.843 120.200 -0.006 0.000 2.160 119 E HA -0.298 4.048 4.350 -0.006 0.000 0.195 119 E C 1.666 178.264 176.600 -0.004 0.000 0.991 119 E CA 1.553 57.951 56.400 -0.003 0.000 0.810 119 E CB -0.613 29.086 29.700 -0.000 0.000 0.742 119 E HN 0.672 nan 8.360 nan 0.000 0.466 120 D N 0.385 120.782 120.400 -0.005 0.000 2.123 120 D HA -0.132 4.504 4.640 -0.006 0.000 0.200 120 D C 1.924 178.217 176.300 -0.010 0.000 0.976 120 D CA 0.578 54.575 54.000 -0.005 0.000 0.831 120 D CB 0.019 40.817 40.800 -0.003 0.000 0.974 120 D HN 0.176 nan 8.370 nan 0.000 0.469 121 L N 0.186 121.399 121.223 -0.017 0.000 2.083 121 L HA -0.049 4.287 4.340 -0.006 0.000 0.209 121 L C 1.980 178.835 176.870 -0.025 0.000 1.083 121 L CA 1.380 56.203 54.840 -0.027 0.000 0.752 121 L CB -0.308 41.729 42.059 -0.038 0.000 0.899 121 L HN 0.184 nan 8.230 nan 0.000 0.433 122 L N -1.211 120.003 121.223 -0.016 0.000 2.093 122 L HA -0.223 4.113 4.340 -0.006 0.000 0.208 122 L C 2.598 179.464 176.870 -0.006 0.000 1.085 122 L CA 1.211 56.045 54.840 -0.009 0.000 0.755 122 L CB -0.583 41.475 42.059 -0.001 0.000 0.904 122 L HN 0.365 nan 8.230 nan 0.000 0.435 123 Q N -0.093 119.704 119.800 -0.005 0.000 2.030 123 Q HA -0.239 4.097 4.340 -0.006 0.000 0.204 123 Q C 2.371 178.368 176.000 -0.005 0.000 0.986 123 Q CA 1.747 57.549 55.803 -0.002 0.000 0.843 123 Q CB -0.194 28.544 28.738 0.000 0.000 0.904 123 Q HN 0.437 nan 8.270 nan 0.000 0.420 124 R N 0.269 120.762 120.500 -0.011 0.000 2.091 124 R HA -0.146 4.190 4.340 -0.006 0.000 0.238 124 R C 2.299 178.584 176.300 -0.026 0.000 1.136 124 R CA 1.479 57.569 56.100 -0.016 0.000 0.959 124 R CB -0.458 29.827 30.300 -0.025 0.000 0.856 124 R HN 0.294 nan 8.270 nan 0.000 0.437 125 I N 0.657 121.206 120.570 -0.034 0.000 2.179 125 I HA -0.289 3.877 4.170 -0.006 0.000 0.242 125 I C 2.444 178.552 176.117 -0.016 0.000 1.088 125 I CA 1.410 62.688 61.300 -0.036 0.000 1.357 125 I CB -0.319 37.661 38.000 -0.033 0.000 1.051 125 I HN 0.160 nan 8.210 nan 0.000 0.409 126 R N 0.060 120.557 120.500 -0.004 0.000 2.096 126 R HA -0.202 4.134 4.340 -0.006 0.000 0.240 126 R C 2.419 178.723 176.300 0.006 0.000 1.139 126 R CA 2.133 58.236 56.100 0.005 0.000 0.952 126 R CB -0.981 29.324 30.300 0.009 0.000 0.854 126 R HN 0.444 nan 8.270 nan 0.000 0.436 127 T N -0.737 113.820 114.554 0.005 0.000 2.896 127 T HA -0.116 4.230 4.350 -0.006 0.000 0.263 127 T C 2.093 176.802 174.700 0.015 0.000 1.050 127 T CA 1.738 63.844 62.100 0.011 0.000 1.140 127 T CB -0.224 68.651 68.868 0.013 0.000 0.877 127 T HN 0.358 nan 8.240 nan 0.000 0.457 128 T N -0.362 114.200 114.554 0.013 0.000 2.995 128 T HA 0.307 4.653 4.350 -0.006 0.000 0.269 128 T C 1.693 176.401 174.700 0.014 0.000 1.091 128 T CA 1.259 63.377 62.100 0.029 0.000 1.128 128 T CB -0.503 68.394 68.868 0.049 0.000 0.891 128 T HN 0.459 nan 8.240 nan 0.000 0.492 129 A N 0.561 123.380 122.820 -0.002 0.000 2.382 129 A HA 0.394 4.710 4.320 -0.006 0.000 0.228 129 A C 0.784 178.375 177.584 0.012 0.000 1.217 129 A CA 0.209 52.243 52.037 -0.006 0.000 0.923 129 A CB -0.324 18.657 19.000 -0.033 0.000 0.979 129 A HN 0.651 nan 8.150 nan 0.000 0.515 130 N N -0.286 118.423 118.700 0.015 0.000 2.663 130 N HA -0.141 4.595 4.740 -0.006 0.000 0.263 130 N C -1.225 174.302 175.510 0.028 0.000 1.109 130 N CA 0.685 53.748 53.050 0.020 0.000 0.701 130 N CB -0.824 37.676 38.487 0.021 0.000 0.879 130 N HN 0.245 nan 8.380 nan 0.000 0.550 131 V N 1.927 121.858 119.914 0.028 0.000 3.012 131 V HA 0.486 4.602 4.120 -0.006 0.000 0.307 131 V C -0.229 175.885 176.094 0.033 0.000 1.166 131 V CA -0.874 61.450 62.300 0.039 0.000 0.974 131 V CB 2.156 34.004 31.823 0.042 0.000 1.040 131 V HN 0.392 nan 8.190 nan 0.000 0.428 132 R N 1.769 122.291 120.500 0.036 0.000 2.500 132 R HA 0.750 5.086 4.340 -0.006 0.000 0.275 132 R C -0.322 176.000 176.300 0.037 0.000 1.051 132 R CA -0.485 55.633 56.100 0.031 0.000 1.088 132 R CB 0.771 31.086 30.300 0.026 0.000 1.063 132 R HN 0.726 nan 8.270 nan 0.000 0.511 133 T N -1.249 113.324 114.554 0.032 0.000 2.887 133 T HA 0.486 4.832 4.350 -0.006 0.000 0.288 133 T C -0.493 174.229 174.700 0.036 0.000 1.021 133 T CA -1.153 60.970 62.100 0.038 0.000 1.000 133 T CB 1.849 70.736 68.868 0.031 0.000 1.034 133 T HN 0.724 nan 8.240 nan 0.000 0.467 134 R N 1.562 122.089 120.500 0.045 0.000 2.502 134 R HA 0.602 4.938 4.340 -0.006 0.000 0.300 134 R C -1.349 174.985 176.300 0.057 0.000 0.984 134 R CA -0.478 55.647 56.100 0.042 0.000 0.882 134 R CB 1.699 32.020 30.300 0.034 0.000 1.180 134 R HN 0.706 nan 8.270 nan 0.000 0.444 135 S N 1.802 117.534 115.700 0.053 0.000 2.501 135 S HA 0.474 4.940 4.470 -0.006 0.000 0.301 135 S C -0.967 173.679 174.600 0.077 0.000 1.096 135 S CA -0.449 57.790 58.200 0.065 0.000 1.063 135 S CB 2.016 65.241 63.200 0.042 0.000 1.042 135 S HN 0.589 nan 8.310 nan 0.000 0.494 136 T N 3.556 118.181 114.554 0.118 0.000 2.930 136 T HA 0.339 4.685 4.350 -0.006 0.000 0.313 136 T C -0.368 174.409 174.700 0.128 0.000 1.019 136 T CA -0.500 61.680 62.100 0.134 0.000 1.004 136 T CB 0.231 69.213 68.868 0.189 0.000 0.987 136 T HN 0.289 nan 8.240 nan 0.000 0.456 137 I N 3.328 123.940 120.570 0.068 0.000 2.588 137 I HA 0.258 4.424 4.170 -0.006 0.000 0.283 137 I C 0.617 176.755 176.117 0.035 0.000 1.119 137 I CA -1.368 59.947 61.300 0.025 0.000 1.419 137 I CB 0.167 38.174 38.000 0.012 0.000 1.394 137 I HN 0.593 nan 8.210 nan 0.000 0.562 138 I N 6.781 127.341 120.570 -0.018 0.000 2.395 138 I HA 0.112 4.278 4.170 -0.006 0.000 0.289 138 I C 1.081 177.185 176.117 -0.020 0.000 1.023 138 I CA -0.141 61.151 61.300 -0.013 0.000 1.350 138 I CB 0.933 38.870 38.000 -0.104 0.000 1.409 138 I HN 0.502 nan 8.210 nan 0.000 0.507 139 L N 4.774 125.997 121.223 -0.001 0.000 2.357 139 L HA 0.229 4.565 4.340 -0.006 0.000 0.211 139 L C 0.316 177.141 176.870 -0.076 0.000 1.075 139 L CA 0.423 55.251 54.840 -0.020 0.000 0.830 139 L CB -0.115 41.951 42.059 0.011 0.000 0.996 139 L HN 0.631 nan 8.230 nan 0.000 0.467 140 N N -1.539 117.091 118.700 -0.116 0.000 2.516 140 N HA 0.164 4.900 4.740 -0.006 0.000 0.268 140 N C -1.279 174.039 175.510 -0.319 0.000 1.096 140 N CA -0.260 52.621 53.050 -0.282 0.000 0.954 140 N CB 1.744 39.944 38.487 -0.478 0.000 1.676 140 N HN -0.278 nan 8.380 nan 0.000 0.490 141 T N 3.768 118.134 114.554 -0.313 0.000 2.738 141 T HA 0.311 4.657 4.350 -0.006 0.000 0.298 141 T C 0.849 175.357 174.700 -0.320 0.000 0.962 141 T CA -0.157 61.820 62.100 -0.204 0.000 0.972 141 T CB -0.034 68.771 68.868 -0.104 0.000 0.928 141 T HN 0.396 nan 8.240 nan 0.000 0.474 142 F N 2.057 121.916 119.950 -0.151 0.000 2.293 142 F HA 0.149 4.671 4.527 -0.008 0.000 0.297 142 F C 0.455 176.256 175.800 0.001 0.000 1.089 142 F CA 0.222 58.147 58.000 -0.126 0.000 1.377 142 F CB 0.018 38.871 39.000 -0.245 0.000 1.051 142 F HN 0.630 nan 8.300 nan 0.000 0.511 143 Y N -3.030 117.388 120.300 0.197 0.000 2.583 143 Y HA 0.517 5.064 4.550 -0.005 0.000 0.330 143 Y C -0.697 175.266 175.900 0.106 0.000 1.185 143 Y CA -2.117 56.055 58.100 0.119 0.000 1.107 143 Y CB 0.323 38.849 38.460 0.110 0.000 1.344 143 Y HN -0.172 nan 8.280 nan 0.000 0.463 144 S N -0.437 115.395 115.700 0.219 0.000 2.651 144 S HA 0.538 5.004 4.470 -0.006 0.000 0.279 144 S C -0.720 173.973 174.600 0.156 0.000 1.148 144 S CA -0.534 57.761 58.200 0.158 0.000 0.837 144 S CB 2.070 65.329 63.200 0.097 0.000 1.138 144 S HN 0.930 nan 8.310 nan 0.000 0.478 145 D N 0.645 121.126 120.400 0.135 0.000 2.911 145 D HA -0.156 4.480 4.640 -0.006 0.000 0.227 145 D C 0.066 176.435 176.300 0.114 0.000 1.164 145 D CA 1.112 55.180 54.000 0.114 0.000 0.782 145 D CB -0.573 40.282 40.800 0.093 0.000 1.094 145 D HN 0.760 nan 8.370 nan 0.000 0.425 146 R N 1.114 121.696 120.500 0.136 0.000 2.419 146 R HA 0.240 4.577 4.340 -0.006 0.000 0.305 146 R C -0.019 176.344 176.300 0.105 0.000 1.242 146 R CA -0.345 55.822 56.100 0.110 0.000 1.105 146 R CB 0.463 30.826 30.300 0.104 0.000 1.116 146 R HN 0.069 nan 8.270 nan 0.000 0.523 147 Q N 2.435 122.292 119.800 0.096 0.000 2.364 147 Q HA 0.005 4.341 4.340 -0.006 0.000 0.267 147 Q C -0.740 175.345 176.000 0.142 0.000 0.999 147 Q CA 0.151 56.016 55.803 0.103 0.000 0.886 147 Q CB 0.778 29.557 28.738 0.068 0.000 1.243 147 Q HN 0.568 nan 8.270 nan 0.000 0.415 148 H N 1.698 120.783 119.070 0.024 0.000 2.727 148 H HA 0.418 4.970 4.556 -0.007 0.000 0.330 148 H C -1.670 173.666 175.328 0.014 0.000 0.986 148 H CA -0.792 55.266 56.048 0.017 0.000 1.251 148 H CB 0.415 30.187 29.762 0.017 0.000 1.493 148 H HN 0.454 nan 8.280 nan 0.000 0.515 149 I N 8.393 128.820 120.570 -0.238 0.000 2.328 149 I HA 0.293 4.460 4.170 -0.006 0.000 0.287 149 I C -1.795 174.092 176.117 -0.382 0.000 1.012 149 I CA -1.593 59.548 61.300 -0.266 0.000 1.195 149 I CB 0.991 38.932 38.000 -0.099 0.000 1.350 149 I HN 0.598 nan 8.210 nan 0.000 0.464 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 150 P CB 0.000 31.568 31.700 -0.220 0.000 0.726