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 1j3w_1_D DATA FIRST_RESID 6 DATA SEQUENCE LVLYGAPYER AVEVLEETLR ETGARYALLI DRKGFVLAHK EALWAPKPPP DATA SEQUENCE LDTLATLVAG NAAATQALAK LLGEARFQEE VHQGERMGLY VDEAGEHALL DATA SEQUENCE VLVFDETAPL GKVKLHGKRA SEALARIAEE ALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.830 176.870 -0.067 0.000 1.165 6 L CA 0.000 54.804 54.840 -0.061 0.000 0.813 6 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 7 V N 5.065 124.930 119.914 -0.081 0.000 2.760 7 V HA 0.472 4.592 4.120 0.000 0.000 0.309 7 V C -0.177 175.693 176.094 -0.374 0.000 1.077 7 V CA -0.574 61.613 62.300 -0.188 0.000 0.910 7 V CB 2.141 33.774 31.823 -0.316 0.000 1.008 7 V HN 0.573 nan 8.190 nan 0.000 0.424 8 L N 4.665 125.702 121.223 -0.310 0.000 2.349 8 L HA 0.546 4.886 4.340 0.000 0.000 0.275 8 L C -0.958 175.632 176.870 -0.467 0.000 1.115 8 L CA -0.072 54.647 54.840 -0.202 0.000 0.820 8 L CB 0.554 42.669 42.059 0.093 0.000 1.135 8 L HN 0.569 nan 8.230 nan 0.000 0.445 9 Y N 0.490 120.845 120.300 0.092 0.000 2.638 9 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 9 Y C 0.892 176.854 175.900 0.103 0.000 1.084 9 Y CA -0.111 58.013 58.100 0.041 0.000 1.068 9 Y CB 1.224 39.690 38.460 0.009 0.000 1.294 9 Y HN 0.742 nan 8.280 nan 0.000 0.480 10 G N 1.064 110.029 108.800 0.274 0.000 2.632 10 G HA2 -0.271 3.689 3.960 0.000 0.000 0.322 10 G HA3 -0.271 3.689 3.960 0.000 0.000 0.322 10 G C 1.322 176.335 174.900 0.188 0.000 1.326 10 G CA 1.448 46.662 45.100 0.190 0.000 0.986 10 G HN 1.383 nan 8.290 nan 0.000 0.541 11 A N 0.427 123.322 122.820 0.126 0.000 1.873 11 A HA 0.040 4.360 4.320 0.000 0.000 0.218 11 A C 0.814 178.452 177.584 0.091 0.000 1.193 11 A CA 3.349 55.441 52.037 0.091 0.000 0.629 11 A CB -1.608 17.431 19.000 0.064 0.000 0.826 11 A HN 0.553 nan 8.150 nan 0.000 0.447 12 P HA -0.222 nan 4.420 nan 0.000 0.216 12 P C 1.480 178.840 177.300 0.099 0.000 1.154 12 P CA 1.597 64.752 63.100 0.092 0.000 0.865 12 P CB -0.193 31.570 31.700 0.106 0.000 0.789 13 Y N 0.905 121.217 120.300 0.019 0.000 2.200 13 Y HA -0.171 4.380 4.550 0.000 0.000 0.290 13 Y C 2.104 178.000 175.900 -0.006 0.000 1.137 13 Y CA 1.490 59.587 58.100 -0.005 0.000 1.163 13 Y CB -0.593 37.864 38.460 -0.005 0.000 0.988 13 Y HN -0.117 nan 8.280 nan 0.000 0.518 14 E N 0.310 120.466 120.200 -0.073 0.000 2.051 14 E HA -0.185 4.165 4.350 0.000 0.000 0.192 14 E C 2.244 178.751 176.600 -0.155 0.000 0.991 14 E CA 1.031 57.340 56.400 -0.152 0.000 0.799 14 E CB -0.271 29.424 29.700 -0.008 0.000 0.748 14 E HN 0.429 nan 8.360 nan 0.000 0.449 15 R N 0.550 121.004 120.500 -0.078 0.000 2.096 15 R HA -0.028 4.312 4.340 0.000 0.000 0.235 15 R C 2.222 178.471 176.300 -0.084 0.000 1.127 15 R CA 1.143 57.209 56.100 -0.057 0.000 0.968 15 R CB -0.811 29.480 30.300 -0.015 0.000 0.861 15 R HN 0.171 nan 8.270 nan 0.000 0.440 16 A N 0.653 123.404 122.820 -0.115 0.000 1.858 16 A HA -0.112 4.208 4.320 0.000 0.000 0.216 16 A C 2.489 179.970 177.584 -0.172 0.000 1.190 16 A CA 1.647 53.615 52.037 -0.115 0.000 0.617 16 A CB -0.694 18.247 19.000 -0.098 0.000 0.827 16 A HN 0.099 nan 8.150 nan 0.000 0.443 17 V N 0.300 120.018 119.914 -0.326 0.000 2.332 17 V HA -0.301 3.819 4.120 0.000 0.000 0.248 17 V C 2.413 178.404 176.094 -0.172 0.000 1.055 17 V CA 2.369 64.480 62.300 -0.316 0.000 1.038 17 V CB -0.955 30.573 31.823 -0.492 0.000 0.651 17 V HN 0.641 nan 8.190 nan 0.000 0.450 18 E N -0.183 119.931 120.200 -0.142 0.000 2.077 18 E HA -0.187 4.164 4.350 0.000 0.000 0.193 18 E C 2.261 178.830 176.600 -0.052 0.000 0.989 18 E CA 1.559 57.910 56.400 -0.081 0.000 0.800 18 E CB -0.252 29.411 29.700 -0.061 0.000 0.746 18 E HN 0.464 nan 8.360 nan 0.000 0.452 19 V N 1.562 121.448 119.914 -0.047 0.000 2.343 19 V HA -0.256 3.864 4.120 0.000 0.000 0.247 19 V C 2.300 178.388 176.094 -0.010 0.000 1.051 19 V CA 1.454 63.744 62.300 -0.018 0.000 1.036 19 V CB -0.436 31.383 31.823 -0.006 0.000 0.654 19 V HN 0.268 nan 8.190 nan 0.000 0.451 20 L N -0.423 120.786 121.223 -0.024 0.000 2.046 20 L HA -0.199 4.142 4.340 0.000 0.000 0.208 20 L C 2.582 179.449 176.870 -0.005 0.000 1.077 20 L CA 1.726 56.563 54.840 -0.005 0.000 0.747 20 L CB -0.698 41.350 42.059 -0.017 0.000 0.896 20 L HN 0.390 nan 8.230 nan 0.000 0.432 21 E N -0.048 120.137 120.200 -0.026 0.000 2.038 21 E HA -0.288 4.062 4.350 0.000 0.000 0.195 21 E C 2.078 178.672 176.600 -0.009 0.000 1.000 21 E CA 1.498 57.886 56.400 -0.019 0.000 0.803 21 E CB -0.064 29.617 29.700 -0.031 0.000 0.750 21 E HN 0.309 nan 8.360 nan 0.000 0.448 22 E N 0.465 120.657 120.200 -0.013 0.000 2.110 22 E HA -0.135 4.215 4.350 0.000 0.000 0.193 22 E C 1.958 178.544 176.600 -0.024 0.000 0.988 22 E CA 1.623 58.013 56.400 -0.016 0.000 0.804 22 E CB -0.281 29.413 29.700 -0.011 0.000 0.745 22 E HN 0.102 nan 8.360 nan 0.000 0.458 23 T N 0.885 115.436 114.554 -0.005 0.000 2.788 23 T HA -0.084 4.266 4.350 0.000 0.000 0.268 23 T C 1.838 176.530 174.700 -0.012 0.000 1.044 23 T CA 1.227 63.326 62.100 -0.001 0.000 1.139 23 T CB -0.224 68.666 68.868 0.037 0.000 0.867 23 T HN 0.131 nan 8.240 nan 0.000 0.454 24 L N 0.411 121.640 121.223 0.010 0.000 2.046 24 L HA -0.074 4.266 4.340 0.000 0.000 0.208 24 L C 2.908 179.800 176.870 0.037 0.000 1.077 24 L CA 1.326 56.185 54.840 0.031 0.000 0.747 24 L CB -0.476 41.601 42.059 0.030 0.000 0.896 24 L HN 0.156 nan 8.230 nan 0.000 0.432 25 R N 0.451 120.958 120.500 0.011 0.000 2.073 25 R HA -0.175 4.165 4.340 0.000 0.000 0.234 25 R C 2.051 178.310 176.300 -0.068 0.000 1.134 25 R CA 1.652 57.753 56.100 0.001 0.000 0.952 25 R CB -0.045 30.248 30.300 -0.011 0.000 0.850 25 R HN 0.422 nan 8.270 nan 0.000 0.433 26 E N -1.005 119.105 120.200 -0.151 0.000 2.285 26 E HA -0.091 4.259 4.350 0.000 0.000 0.194 26 E C 1.564 177.963 176.600 -0.335 0.000 0.997 26 E CA 1.500 57.701 56.400 -0.332 0.000 0.845 26 E CB 0.289 29.623 29.700 -0.610 0.000 0.782 26 E HN 0.536 nan 8.360 nan 0.000 0.491 27 T N -4.002 110.443 114.554 -0.182 0.000 3.015 27 T HA 0.249 4.599 4.350 0.000 0.000 0.250 27 T C 1.628 176.288 174.700 -0.066 0.000 1.057 27 T CA 0.466 62.491 62.100 -0.126 0.000 1.066 27 T CB 0.737 69.547 68.868 -0.097 0.000 0.959 27 T HN 0.203 nan 8.240 nan 0.000 0.488 28 G N 1.648 110.452 108.800 0.007 0.000 2.159 28 G HA2 -0.040 3.920 3.960 0.000 0.000 0.256 28 G HA3 -0.040 3.920 3.960 0.000 0.000 0.256 28 G C 0.372 175.413 174.900 0.235 0.000 0.977 28 G CA 0.063 45.217 45.100 0.090 0.000 0.652 28 G HN 1.165 nan 8.290 nan 0.000 0.531 29 A N -0.484 122.433 122.820 0.162 0.000 2.386 29 A HA 0.728 5.048 4.320 0.000 0.000 0.246 29 A C 1.404 179.043 177.584 0.092 0.000 1.089 29 A CA 0.923 53.069 52.037 0.181 0.000 0.790 29 A CB 0.273 19.355 19.000 0.137 0.000 1.042 29 A HN 0.421 nan 8.150 nan 0.000 0.497 30 R N -0.917 119.484 120.500 -0.164 0.000 2.064 30 R HA 0.092 4.432 4.340 0.000 0.000 0.221 30 R C -0.633 175.234 176.300 -0.721 0.000 1.136 30 R CA 0.999 56.639 56.100 -0.767 0.000 0.980 30 R CB -0.083 29.424 30.300 -1.322 0.000 0.876 30 R HN 0.734 nan 8.270 nan 0.000 0.437 31 Y N -0.733 119.545 120.300 -0.037 0.000 2.462 31 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 31 Y C -0.485 175.437 175.900 0.037 0.000 0.976 31 Y CA -1.843 56.242 58.100 -0.024 0.000 1.044 31 Y CB 1.851 40.288 38.460 -0.040 0.000 1.230 31 Y HN -0.014 nan 8.280 nan 0.000 0.455 32 A N 3.161 126.097 122.820 0.193 0.000 2.393 32 A HA 0.932 5.252 4.320 0.000 0.000 0.306 32 A C -1.819 175.846 177.584 0.136 0.000 1.050 32 A CA -0.621 51.504 52.037 0.146 0.000 0.724 32 A CB 0.891 19.952 19.000 0.102 0.000 1.248 32 A HN 0.608 nan 8.150 nan 0.000 0.424 33 L N 1.357 122.651 121.223 0.117 0.000 2.424 33 L HA 0.681 5.021 4.340 0.000 0.000 0.258 33 L C -0.917 175.997 176.870 0.074 0.000 0.995 33 L CA -0.432 54.466 54.840 0.096 0.000 0.821 33 L CB 2.016 44.114 42.059 0.065 0.000 1.383 33 L HN 0.640 nan 8.230 nan 0.000 0.410 34 L N 3.881 125.140 121.223 0.060 0.000 2.325 34 L HA 0.818 5.159 4.340 0.000 0.000 0.281 34 L C -0.696 176.200 176.870 0.043 0.000 1.004 34 L CA -0.155 54.717 54.840 0.054 0.000 0.823 34 L CB 1.093 43.183 42.059 0.052 0.000 1.236 34 L HN 0.597 nan 8.230 nan 0.000 0.415 35 I N 0.766 121.364 120.570 0.047 0.000 3.145 35 I HA 0.764 4.934 4.170 0.000 0.000 0.313 35 I C -1.166 175.004 176.117 0.087 0.000 1.122 35 I CA -0.811 60.517 61.300 0.047 0.000 0.987 35 I CB 2.228 40.242 38.000 0.022 0.000 1.236 35 I HN 0.609 nan 8.210 nan 0.000 0.453 36 D N 1.613 122.089 120.400 0.126 0.000 2.487 36 D HA 0.347 4.987 4.640 0.000 0.000 0.262 36 D C 0.288 176.650 176.300 0.103 0.000 1.130 36 D CA -0.814 53.265 54.000 0.133 0.000 1.038 36 D CB 1.029 41.928 40.800 0.166 0.000 1.142 36 D HN 0.582 nan 8.370 nan 0.000 0.575 37 R N -1.018 119.539 120.500 0.096 0.000 2.323 37 R HA 0.039 4.379 4.340 0.000 0.000 0.198 37 R C 0.716 177.054 176.300 0.064 0.000 0.988 37 R CA 0.547 56.690 56.100 0.073 0.000 1.041 37 R CB -0.133 30.211 30.300 0.073 0.000 0.926 37 R HN 0.507 nan 8.270 nan 0.000 0.476 38 K N -1.539 118.907 120.400 0.077 0.000 2.478 38 K HA 0.257 4.577 4.320 0.000 0.000 0.205 38 K C 0.628 177.279 176.600 0.085 0.000 1.033 38 K CA 0.339 56.666 56.287 0.066 0.000 1.091 38 K CB 1.042 33.574 32.500 0.053 0.000 0.844 38 K HN 0.019 nan 8.250 nan 0.000 0.507 39 G N 1.424 110.277 108.800 0.088 0.000 2.159 39 G HA2 -0.312 3.649 3.960 0.000 0.000 0.256 39 G HA3 -0.312 3.649 3.960 0.000 0.000 0.256 39 G C -0.336 174.627 174.900 0.106 0.000 0.977 39 G CA 0.016 45.160 45.100 0.073 0.000 0.652 39 G HN 0.450 nan 8.290 nan 0.000 0.531 40 F N 1.513 121.465 119.950 0.003 0.000 2.412 40 F HA 0.571 5.098 4.527 0.000 0.000 0.348 40 F C 0.590 176.398 175.800 0.013 0.000 1.102 40 F CA -0.820 57.182 58.000 0.002 0.000 1.196 40 F CB 1.360 40.359 39.000 -0.001 0.000 1.144 40 F HN 0.014 nan 8.300 nan 0.000 0.541 41 V N 8.832 128.274 119.914 -0.787 0.000 2.389 41 V HA 0.055 4.175 4.120 0.000 0.000 0.264 41 V C 1.019 176.743 176.094 -0.617 0.000 1.049 41 V CA -0.054 61.941 62.300 -0.508 0.000 0.932 41 V CB 0.709 32.331 31.823 -0.334 0.000 1.011 41 V HN 0.879 nan 8.190 nan 0.000 0.475 42 L N 3.968 125.080 121.223 -0.185 0.000 2.131 42 L HA 0.336 4.676 4.340 0.000 0.000 0.206 42 L C 0.996 177.916 176.870 0.082 0.000 1.087 42 L CA 1.226 56.069 54.840 0.006 0.000 0.767 42 L CB -0.032 42.091 42.059 0.108 0.000 0.917 42 L HN 0.774 nan 8.230 nan 0.000 0.441 43 A N -1.117 121.750 122.820 0.078 0.000 2.599 43 A HA 0.612 4.932 4.320 0.000 0.000 0.294 43 A C -1.602 176.032 177.584 0.085 0.000 1.055 43 A CA -0.577 51.525 52.037 0.108 0.000 0.683 43 A CB 0.877 19.886 19.000 0.015 0.000 1.278 43 A HN 0.401 nan 8.150 nan 0.000 0.412 44 H N -0.506 118.570 119.070 0.009 0.000 3.046 44 H HA 0.902 5.458 4.556 0.000 0.000 0.361 44 H C -1.350 173.972 175.328 -0.009 0.000 1.235 44 H CA -0.929 55.114 56.048 -0.010 0.000 1.146 44 H CB 1.404 31.147 29.762 -0.032 0.000 1.859 44 H HN 0.433 nan 8.280 nan 0.000 0.548 45 K N 1.584 122.054 120.400 0.116 0.000 2.542 45 K HA 0.386 4.706 4.320 0.000 0.000 0.259 45 K C -1.236 175.441 176.600 0.127 0.000 0.932 45 K CA -0.692 55.632 56.287 0.062 0.000 0.820 45 K CB 2.609 35.103 32.500 -0.010 0.000 1.345 45 K HN 0.834 nan 8.250 nan 0.000 0.432 46 E N 0.472 120.733 120.200 0.102 0.000 2.256 46 E HA 0.590 4.940 4.350 0.000 0.000 0.267 46 E C -0.888 175.687 176.600 -0.041 0.000 0.892 46 E CA -0.817 55.653 56.400 0.117 0.000 0.775 46 E CB 1.809 31.603 29.700 0.155 0.000 1.207 46 E HN 0.621 nan 8.360 nan 0.000 0.420 47 A N 2.781 125.472 122.820 -0.215 0.000 2.477 47 A HA 0.150 4.471 4.320 0.000 0.000 0.246 47 A C 0.861 178.209 177.584 -0.393 0.000 1.078 47 A CA -0.105 51.694 52.037 -0.396 0.000 0.770 47 A CB 0.001 18.470 19.000 -0.886 0.000 1.011 47 A HN 0.818 nan 8.150 nan 0.000 0.494 48 L N 2.006 123.121 121.223 -0.181 0.000 2.131 48 L HA -0.186 4.154 4.340 0.000 0.000 0.210 48 L C 2.328 179.178 176.870 -0.032 0.000 1.092 48 L CA 1.535 56.339 54.840 -0.060 0.000 0.759 48 L CB -0.455 41.627 42.059 0.039 0.000 0.903 48 L HN 1.042 nan 8.230 nan 0.000 0.435 49 W N 0.757 122.068 121.300 0.020 0.000 2.584 49 W HA 0.296 4.956 4.660 0.000 0.000 0.264 49 W C 0.836 177.367 176.519 0.020 0.000 1.264 49 W CA 0.020 57.373 57.345 0.013 0.000 1.306 49 W CB -0.721 28.738 29.460 -0.002 0.000 1.110 49 W HN 0.013 nan 8.180 nan 0.000 0.606 50 A N 2.913 125.311 122.820 -0.702 0.000 2.371 50 A HA 0.460 4.780 4.320 0.000 0.000 0.257 50 A C -2.101 175.416 177.584 -0.112 0.000 1.089 50 A CA -1.087 50.592 52.037 -0.597 0.000 0.794 50 A CB -0.385 17.990 19.000 -1.042 0.000 1.029 50 A HN -0.052 nan 8.150 nan 0.000 0.488 51 P HA 0.190 nan 4.420 nan 0.000 0.273 51 P C -0.631 176.722 177.300 0.089 0.000 1.250 51 P CA -0.497 62.646 63.100 0.071 0.000 0.793 51 P CB 0.380 32.134 31.700 0.091 0.000 1.011 52 K N 1.468 121.884 120.400 0.027 0.000 2.489 52 K HA 0.137 4.457 4.320 0.000 0.000 0.278 52 K C -2.096 174.438 176.600 -0.109 0.000 1.000 52 K CA -1.057 55.205 56.287 -0.041 0.000 1.012 52 K CB -0.754 31.717 32.500 -0.049 0.000 0.903 52 K HN 0.302 nan 8.250 nan 0.000 0.485 53 P HA 0.199 nan 4.420 nan 0.000 0.276 53 P C -2.345 174.728 177.300 -0.378 0.000 1.252 53 P CA -1.384 61.279 63.100 -0.729 0.000 0.802 53 P CB 0.119 30.981 31.700 -1.396 0.000 1.035 54 P HA 0.243 nan 4.420 nan 0.000 0.273 54 P C -2.507 174.669 177.300 -0.207 0.000 1.250 54 P CA -1.668 61.326 63.100 -0.176 0.000 0.793 54 P CB -1.409 30.222 31.700 -0.115 0.000 1.011 55 P HA 0.038 nan 4.420 nan 0.000 0.255 55 P C 1.106 178.301 177.300 -0.176 0.000 1.173 55 P CA 0.512 63.522 63.100 -0.150 0.000 0.780 55 P CB -0.126 31.512 31.700 -0.104 0.000 0.758 56 L N 2.179 123.261 121.223 -0.234 0.000 2.083 56 L HA -0.174 4.166 4.340 0.000 0.000 0.209 56 L C 1.624 178.380 176.870 -0.190 0.000 1.083 56 L CA 1.441 56.128 54.840 -0.255 0.000 0.752 56 L CB -0.477 41.345 42.059 -0.395 0.000 0.899 56 L HN 0.358 nan 8.230 nan 0.000 0.433 57 D N -0.626 119.674 120.400 -0.167 0.000 2.144 57 D HA -0.127 4.513 4.640 0.000 0.000 0.200 57 D C 2.146 178.397 176.300 -0.082 0.000 0.978 57 D CA 1.548 55.476 54.000 -0.120 0.000 0.833 57 D CB -0.094 40.651 40.800 -0.092 0.000 0.961 57 D HN 0.281 nan 8.370 nan 0.000 0.470 58 T N 1.549 116.053 114.554 -0.082 0.000 2.777 58 T HA -0.111 4.240 4.350 0.000 0.000 0.266 58 T C 1.958 176.620 174.700 -0.064 0.000 1.040 58 T CA 0.366 62.429 62.100 -0.062 0.000 1.141 58 T CB -0.255 68.577 68.868 -0.061 0.000 0.868 58 T HN 0.031 nan 8.240 nan 0.000 0.444 59 L N 1.788 122.962 121.223 -0.082 0.000 2.012 59 L HA 0.017 4.357 4.340 0.000 0.000 0.210 59 L C 2.610 179.444 176.870 -0.059 0.000 1.073 59 L CA 2.084 56.880 54.840 -0.073 0.000 0.748 59 L CB -1.131 40.876 42.059 -0.087 0.000 0.891 59 L HN 0.217 nan 8.230 nan 0.000 0.431 60 A N -1.589 121.193 122.820 -0.063 0.000 1.902 60 A HA -0.210 4.111 4.320 0.000 0.000 0.217 60 A C 2.263 179.833 177.584 -0.023 0.000 1.181 60 A CA 2.337 54.348 52.037 -0.043 0.000 0.623 60 A CB -1.277 17.686 19.000 -0.060 0.000 0.818 60 A HN 0.548 nan 8.150 nan 0.000 0.443 61 T N 0.562 115.102 114.554 -0.024 0.000 2.708 61 T HA -0.108 4.242 4.350 0.000 0.000 0.266 61 T C 1.806 176.497 174.700 -0.014 0.000 1.037 61 T CA 1.544 63.639 62.100 -0.009 0.000 1.146 61 T CB -0.406 68.456 68.868 -0.010 0.000 0.865 61 T HN 0.382 nan 8.240 nan 0.000 0.435 62 L N 0.681 121.887 121.223 -0.030 0.000 2.083 62 L HA -0.071 4.269 4.340 0.000 0.000 0.209 62 L C 2.652 179.496 176.870 -0.044 0.000 1.083 62 L CA 0.822 55.639 54.840 -0.038 0.000 0.752 62 L CB -0.669 41.359 42.059 -0.052 0.000 0.899 62 L HN 0.153 nan 8.230 nan 0.000 0.433 63 V N 0.059 119.946 119.914 -0.043 0.000 2.427 63 V HA -0.256 3.864 4.120 0.000 0.000 0.248 63 V C 2.739 178.825 176.094 -0.014 0.000 1.051 63 V CA 1.734 64.008 62.300 -0.042 0.000 1.048 63 V CB -0.761 31.044 31.823 -0.031 0.000 0.666 63 V HN 0.468 nan 8.190 nan 0.000 0.456 64 A N 0.541 123.361 122.820 0.000 0.000 1.898 64 A HA -0.069 4.252 4.320 0.000 0.000 0.216 64 A C 2.429 180.023 177.584 0.016 0.000 1.181 64 A CA 1.856 53.903 52.037 0.018 0.000 0.620 64 A CB -1.206 17.811 19.000 0.028 0.000 0.819 64 A HN 0.514 nan 8.150 nan 0.000 0.442 65 G N 0.057 108.862 108.800 0.007 0.000 2.440 65 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 65 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 65 G C 1.480 176.387 174.900 0.013 0.000 1.154 65 G CA 1.400 46.505 45.100 0.008 0.000 0.767 65 G HN 0.653 nan 8.290 nan 0.000 0.552 66 N N 0.948 119.650 118.700 0.003 0.000 2.142 66 N HA 0.017 4.757 4.740 0.000 0.000 0.186 66 N C 2.375 177.915 175.510 0.050 0.000 1.023 66 N CA 1.642 54.701 53.050 0.016 0.000 0.852 66 N CB -0.364 38.106 38.487 -0.028 0.000 0.998 66 N HN 0.226 nan 8.380 nan 0.000 0.424 67 A N 0.081 122.926 122.820 0.043 0.000 1.978 67 A HA 0.005 4.326 4.320 0.000 0.000 0.220 67 A C 2.291 179.907 177.584 0.053 0.000 1.170 67 A CA 1.874 53.946 52.037 0.058 0.000 0.636 67 A CB -1.118 17.907 19.000 0.042 0.000 0.810 67 A HN 0.488 nan 8.150 nan 0.000 0.448 68 A N -0.347 122.497 122.820 0.040 0.000 1.874 68 A HA 0.299 4.619 4.320 0.000 0.000 0.214 68 A C 2.509 180.115 177.584 0.036 0.000 1.189 68 A CA 1.710 53.766 52.037 0.032 0.000 0.615 68 A CB -1.025 17.991 19.000 0.026 0.000 0.830 68 A HN 1.008 nan 8.150 nan 0.000 0.443 69 A N -0.010 122.836 122.820 0.044 0.000 1.902 69 A HA -0.113 4.207 4.320 0.000 0.000 0.217 69 A C 2.338 179.967 177.584 0.075 0.000 1.181 69 A CA 2.443 54.510 52.037 0.050 0.000 0.623 69 A CB -1.457 17.571 19.000 0.047 0.000 0.818 69 A HN 0.806 nan 8.150 nan 0.000 0.443 70 T N -2.436 112.188 114.554 0.116 0.000 3.113 70 T HA -0.070 4.280 4.350 0.000 0.000 0.263 70 T C 1.552 176.328 174.700 0.128 0.000 1.143 70 T CA 1.200 63.419 62.100 0.199 0.000 1.090 70 T CB -0.342 68.732 68.868 0.342 0.000 0.922 70 T HN 0.608 nan 8.240 nan 0.000 0.521 71 Q N 0.433 120.251 119.800 0.031 0.000 2.224 71 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 71 Q C 2.680 178.634 176.000 -0.076 0.000 0.970 71 Q CA 1.171 56.933 55.803 -0.068 0.000 0.865 71 Q CB -0.345 28.365 28.738 -0.046 0.000 0.922 71 Q HN 0.780 nan 8.270 nan 0.000 0.445 72 A N 0.792 123.603 122.820 -0.014 0.000 1.873 72 A HA -0.150 4.170 4.320 0.000 0.000 0.215 72 A C 2.007 179.587 177.584 -0.007 0.000 1.186 72 A CA 0.950 52.981 52.037 -0.009 0.000 0.616 72 A CB -0.587 18.423 19.000 0.016 0.000 0.823 72 A HN 0.296 nan 8.150 nan 0.000 0.442 73 L N -0.787 120.463 121.223 0.044 0.000 2.046 73 L HA -0.197 4.143 4.340 0.000 0.000 0.208 73 L C 3.128 179.990 176.870 -0.013 0.000 1.077 73 L CA 1.019 55.921 54.840 0.104 0.000 0.747 73 L CB -0.484 41.747 42.059 0.286 0.000 0.896 73 L HN 0.459 nan 8.230 nan 0.000 0.432 74 A N 0.124 122.746 122.820 -0.330 0.000 1.883 74 A HA -0.259 4.061 4.320 0.000 0.000 0.217 74 A C 2.288 179.675 177.584 -0.329 0.000 1.186 74 A CA 1.920 53.492 52.037 -0.775 0.000 0.624 74 A CB -0.411 17.955 19.000 -1.057 0.000 0.822 74 A HN 0.327 nan 8.150 nan 0.000 0.444 75 K N -1.038 119.239 120.400 -0.204 0.000 2.097 75 K HA -0.091 4.229 4.320 0.000 0.000 0.206 75 K C 1.813 178.372 176.600 -0.070 0.000 1.049 75 K CA 1.258 57.475 56.287 -0.117 0.000 0.933 75 K CB -0.324 32.127 32.500 -0.082 0.000 0.717 75 K HN 0.372 nan 8.250 nan 0.000 0.442 76 L N 1.006 122.202 121.223 -0.046 0.000 2.191 76 L HA -0.093 4.247 4.340 0.000 0.000 0.212 76 L C 1.412 178.279 176.870 -0.004 0.000 1.103 76 L CA 1.507 56.339 54.840 -0.012 0.000 0.769 76 L CB -0.019 42.047 42.059 0.011 0.000 0.908 76 L HN 0.122 nan 8.230 nan 0.000 0.438 77 L N -1.021 120.194 121.223 -0.012 0.000 2.653 77 L HA 0.320 4.660 4.340 0.000 0.000 0.231 77 L C 1.388 178.249 176.870 -0.015 0.000 1.153 77 L CA 0.464 55.311 54.840 0.011 0.000 0.933 77 L CB -0.586 41.515 42.059 0.071 0.000 1.175 77 L HN 0.437 nan 8.230 nan 0.000 0.473 78 G N -0.155 108.622 108.800 -0.039 0.000 2.143 78 G HA2 -0.207 3.754 3.960 0.000 0.000 0.249 78 G HA3 -0.207 3.754 3.960 0.000 0.000 0.249 78 G C 0.082 174.945 174.900 -0.062 0.000 0.981 78 G CA -0.133 44.943 45.100 -0.039 0.000 0.665 78 G HN 0.355 nan 8.290 nan 0.000 0.528 79 E N -0.633 119.500 120.200 -0.112 0.000 2.207 79 E HA 0.678 5.029 4.350 0.000 0.000 0.270 79 E C 1.172 177.665 176.600 -0.178 0.000 0.927 79 E CA -0.118 56.194 56.400 -0.148 0.000 0.799 79 E CB 1.568 31.136 29.700 -0.220 0.000 1.172 79 E HN 0.383 nan 8.360 nan 0.000 0.404 80 A N 3.151 125.888 122.820 -0.138 0.000 1.930 80 A HA -0.101 4.219 4.320 0.000 0.000 0.217 80 A C 0.871 178.351 177.584 -0.173 0.000 1.175 80 A CA 1.457 53.420 52.037 -0.122 0.000 0.627 80 A CB -0.038 18.913 19.000 -0.081 0.000 0.815 80 A HN 0.653 nan 8.150 nan 0.000 0.443 81 R N -4.002 116.366 120.500 -0.221 0.000 2.741 81 R HA 0.480 4.820 4.340 0.000 0.000 0.276 81 R C -1.778 174.353 176.300 -0.282 0.000 1.028 81 R CA -0.921 55.011 56.100 -0.281 0.000 0.865 81 R CB 0.125 30.354 30.300 -0.118 0.000 1.268 81 R HN -0.036 nan 8.270 nan 0.000 0.475 82 F N 2.148 122.095 119.950 -0.005 0.000 2.427 82 F HA 0.198 4.725 4.527 0.000 0.000 0.352 82 F C 1.840 177.630 175.800 -0.017 0.000 1.100 82 F CA -0.357 57.638 58.000 -0.008 0.000 1.191 82 F CB 1.716 40.713 39.000 -0.005 0.000 1.128 82 F HN 0.623 nan 8.300 nan 0.000 0.533 83 Q N 0.772 120.676 119.800 0.173 0.000 2.302 83 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 83 Q C 0.045 176.071 176.000 0.043 0.000 0.936 83 Q CA 0.680 56.531 55.803 0.079 0.000 0.886 83 Q CB 0.639 29.412 28.738 0.058 0.000 0.986 83 Q HN 0.727 nan 8.270 nan 0.000 0.487 84 E N 0.288 120.518 120.200 0.051 0.000 2.292 84 E HA 0.294 4.644 4.350 0.000 0.000 0.272 84 E C -1.576 174.983 176.600 -0.067 0.000 0.881 84 E CA -0.459 55.912 56.400 -0.049 0.000 0.754 84 E CB 1.853 31.569 29.700 0.026 0.000 1.201 84 E HN 0.204 nan 8.360 nan 0.000 0.425 85 E N 2.017 122.130 120.200 -0.144 0.000 2.308 85 E HA 0.450 4.800 4.350 0.000 0.000 0.275 85 E C -1.485 175.098 176.600 -0.028 0.000 0.890 85 E CA -0.930 55.406 56.400 -0.106 0.000 0.754 85 E CB 2.702 32.394 29.700 -0.012 0.000 1.207 85 E HN 0.181 nan 8.360 nan 0.000 0.426 86 V N 2.543 122.432 119.914 -0.042 0.000 2.531 86 V HA 0.322 4.443 4.120 0.000 0.000 0.301 86 V C -1.253 174.791 176.094 -0.083 0.000 1.034 86 V CA -0.823 61.548 62.300 0.118 0.000 0.865 86 V CB 1.522 33.463 31.823 0.197 0.000 0.995 86 V HN 0.651 nan 8.190 nan 0.000 0.424 87 H N 2.895 122.008 119.070 0.071 0.000 2.505 87 H HA 0.681 5.237 4.556 0.000 0.000 0.338 87 H C -0.406 174.923 175.328 0.001 0.000 1.057 87 H CA -0.377 55.680 56.048 0.014 0.000 1.202 87 H CB 1.702 31.454 29.762 -0.017 0.000 1.466 87 H HN 0.585 nan 8.280 nan 0.000 0.499 88 Q N 2.272 122.122 119.800 0.083 0.000 2.330 88 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 88 Q C -0.216 175.799 176.000 0.025 0.000 1.022 88 Q CA -0.667 55.165 55.803 0.048 0.000 0.796 88 Q CB 1.551 30.338 28.738 0.083 0.000 1.271 88 Q HN 0.866 nan 8.270 nan 0.000 0.450 89 G N 1.947 110.743 108.800 -0.006 0.000 2.702 89 G HA2 0.209 4.169 3.960 0.000 0.000 0.254 89 G HA3 0.209 4.169 3.960 0.000 0.000 0.254 89 G C -0.068 174.835 174.900 0.005 0.000 1.380 89 G CA -0.399 44.700 45.100 -0.002 0.000 1.042 89 G HN 0.760 nan 8.290 nan 0.000 0.557 90 E N -0.609 119.594 120.200 0.005 0.000 2.106 90 E HA -0.047 4.303 4.350 0.000 0.000 0.192 90 E C 2.341 178.949 176.600 0.014 0.000 0.984 90 E CA 0.917 57.323 56.400 0.011 0.000 0.806 90 E CB 0.143 29.848 29.700 0.009 0.000 0.750 90 E HN 0.355 nan 8.360 nan 0.000 0.458 91 R N -1.463 119.041 120.500 0.006 0.000 2.444 91 R HA 0.224 4.564 4.340 0.000 0.000 0.201 91 R C 0.374 176.668 176.300 -0.010 0.000 0.861 91 R CA -0.044 56.063 56.100 0.012 0.000 1.034 91 R CB 0.536 30.846 30.300 0.016 0.000 1.347 91 R HN 0.018 nan 8.270 nan 0.000 0.659 92 M N 0.752 120.321 119.600 -0.052 0.000 2.367 92 M HA 0.448 4.928 4.480 0.000 0.000 0.339 92 M C 0.262 176.399 176.300 -0.272 0.000 1.177 92 M CA -0.515 54.701 55.300 -0.140 0.000 1.068 92 M CB 1.505 34.047 32.600 -0.097 0.000 1.602 92 M HN 0.147 nan 8.290 nan 0.000 0.457 93 G N 1.479 109.888 108.800 -0.652 0.000 2.619 93 G HA2 0.761 4.721 3.960 0.000 0.000 0.296 93 G HA3 0.761 4.721 3.960 0.000 0.000 0.296 93 G C -2.311 171.983 174.900 -1.010 0.000 1.334 93 G CA -0.473 44.035 45.100 -0.986 0.000 0.934 93 G HN 0.586 nan 8.290 nan 0.000 0.476 94 L N 0.494 121.487 121.223 -0.383 0.000 2.436 94 L HA 0.743 5.083 4.340 0.000 0.000 0.268 94 L C -1.859 175.226 176.870 0.358 0.000 0.974 94 L CA -1.022 53.817 54.840 -0.002 0.000 0.826 94 L CB 2.003 44.059 42.059 -0.006 0.000 1.291 94 L HN 0.592 nan 8.230 nan 0.000 0.406 95 Y N 4.962 125.463 120.300 0.334 0.000 2.341 95 Y HA 0.790 5.340 4.550 0.000 0.000 0.338 95 Y C -1.488 174.524 175.900 0.187 0.000 0.965 95 Y CA -0.756 57.522 58.100 0.297 0.000 1.108 95 Y CB 1.728 40.368 38.460 0.300 0.000 1.180 95 Y HN 0.376 nan 8.280 nan 0.000 0.458 96 V N 5.988 125.633 119.914 -0.449 0.000 2.577 96 V HA 0.380 4.500 4.120 0.000 0.000 0.303 96 V C -1.331 174.444 176.094 -0.531 0.000 1.042 96 V CA -0.721 61.377 62.300 -0.336 0.000 0.872 96 V CB 1.832 33.597 31.823 -0.098 0.000 0.998 96 V HN 0.812 nan 8.190 nan 0.000 0.423 97 D N 2.051 122.240 120.400 -0.353 0.000 2.780 97 D HA 0.397 5.037 4.640 0.000 0.000 0.242 97 D C -0.489 175.780 176.300 -0.051 0.000 1.135 97 D CA -0.504 53.372 54.000 -0.207 0.000 0.859 97 D CB 1.965 42.703 40.800 -0.103 0.000 1.530 97 D HN 0.599 nan 8.370 nan 0.000 0.493 98 E N 1.408 121.597 120.200 -0.019 0.000 2.366 98 E HA 0.397 4.748 4.350 0.000 0.000 0.266 98 E C -0.626 175.982 176.600 0.014 0.000 1.015 98 E CA -0.247 56.154 56.400 0.001 0.000 0.906 98 E CB 1.161 30.861 29.700 -0.001 0.000 0.979 98 E HN 0.368 nan 8.360 nan 0.000 0.443 99 A N 3.822 126.654 122.820 0.021 0.000 2.937 99 A HA 0.561 4.881 4.320 0.000 0.000 0.338 99 A C 0.561 178.156 177.584 0.018 0.000 1.273 99 A CA 0.251 52.306 52.037 0.031 0.000 0.937 99 A CB -0.214 18.813 19.000 0.046 0.000 1.133 99 A HN 0.785 nan 8.150 nan 0.000 0.491 100 G N 0.798 109.596 108.800 -0.004 0.000 2.660 100 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 100 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 100 G C 0.251 175.090 174.900 -0.101 0.000 1.345 100 G CA 0.052 45.130 45.100 -0.036 0.000 0.877 100 G HN 0.429 nan 8.290 nan 0.000 0.549 101 E N 0.210 120.265 120.200 -0.242 0.000 2.385 101 E HA 0.049 4.399 4.350 0.000 0.000 0.194 101 E C 1.335 177.650 176.600 -0.475 0.000 1.013 101 E CA 1.100 57.258 56.400 -0.403 0.000 0.866 101 E CB 0.081 29.433 29.700 -0.579 0.000 0.832 101 E HN 0.671 nan 8.360 nan 0.000 0.500 102 H N -0.708 118.377 119.070 0.025 0.000 2.784 102 H HA 0.569 5.125 4.556 0.000 0.000 0.273 102 H C 0.351 175.702 175.328 0.038 0.000 1.112 102 H CA 0.152 56.218 56.048 0.029 0.000 1.162 102 H CB 0.981 30.760 29.762 0.027 0.000 1.586 102 H HN 0.025 nan 8.280 nan 0.000 0.548 103 A N 1.048 123.929 122.820 0.100 0.000 2.566 103 A HA 0.728 5.049 4.320 0.000 0.000 0.292 103 A C -1.315 176.302 177.584 0.054 0.000 1.112 103 A CA -0.627 51.463 52.037 0.088 0.000 0.707 103 A CB 1.682 20.737 19.000 0.092 0.000 1.302 103 A HN 0.147 nan 8.150 nan 0.000 0.409 104 L N 0.744 121.999 121.223 0.053 0.000 2.431 104 L HA 0.526 4.866 4.340 0.000 0.000 0.266 104 L C -1.179 175.717 176.870 0.043 0.000 0.978 104 L CA -0.759 54.102 54.840 0.035 0.000 0.822 104 L CB 2.018 44.093 42.059 0.027 0.000 1.310 104 L HN 0.682 nan 8.230 nan 0.000 0.409 105 L N 4.003 125.252 121.223 0.043 0.000 2.275 105 L HA 0.650 4.990 4.340 0.000 0.000 0.288 105 L C -0.815 176.102 176.870 0.078 0.000 1.046 105 L CA -0.057 54.828 54.840 0.075 0.000 0.805 105 L CB 1.571 43.697 42.059 0.111 0.000 1.193 105 L HN 0.302 nan 8.230 nan 0.000 0.426 106 V N 6.662 126.639 119.914 0.104 0.000 2.487 106 V HA 0.503 4.623 4.120 0.000 0.000 0.298 106 V C -0.256 175.954 176.094 0.193 0.000 1.028 106 V CA -0.557 61.816 62.300 0.122 0.000 0.860 106 V CB 1.639 33.508 31.823 0.078 0.000 0.991 106 V HN 0.628 nan 8.190 nan 0.000 0.427 107 L N 5.138 126.531 121.223 0.284 0.000 2.376 107 L HA 0.639 4.979 4.340 0.000 0.000 0.275 107 L C -0.797 176.281 176.870 0.346 0.000 0.987 107 L CA -0.755 54.275 54.840 0.316 0.000 0.828 107 L CB 2.191 44.468 42.059 0.364 0.000 1.249 107 L HN 0.356 nan 8.230 nan 0.000 0.409 108 V N 4.040 124.098 119.914 0.240 0.000 2.427 108 V HA 0.539 4.659 4.120 0.000 0.000 0.286 108 V C -0.374 175.786 176.094 0.108 0.000 1.034 108 V CA -0.437 61.934 62.300 0.119 0.000 0.893 108 V CB 1.265 33.194 31.823 0.177 0.000 0.982 108 V HN 0.573 nan 8.190 nan 0.000 0.452 109 F N 2.054 122.015 119.950 0.019 0.000 2.643 109 F HA 0.940 5.467 4.527 0.000 0.000 0.314 109 F C -0.635 175.186 175.800 0.035 0.000 1.096 109 F CA -1.211 56.796 58.000 0.013 0.000 0.953 109 F CB 1.418 40.441 39.000 0.038 0.000 1.345 109 F HN 0.524 nan 8.300 nan 0.000 0.468 110 D N -1.046 119.517 120.400 0.271 0.000 2.666 110 D HA 0.198 4.838 4.640 0.000 0.000 0.252 110 D C 0.718 177.162 176.300 0.240 0.000 1.143 110 D CA -0.383 53.718 54.000 0.168 0.000 1.096 110 D CB 0.075 40.959 40.800 0.141 0.000 1.260 110 D HN 0.639 nan 8.370 nan 0.000 0.633 111 E N -0.561 119.722 120.200 0.138 0.000 2.401 111 E HA -0.172 4.178 4.350 0.000 0.000 0.199 111 E C 1.199 177.836 176.600 0.061 0.000 1.023 111 E CA 1.486 57.949 56.400 0.106 0.000 0.859 111 E CB -0.937 28.798 29.700 0.058 0.000 0.780 111 E HN 0.599 nan 8.360 nan 0.000 0.523 112 T N -1.745 112.833 114.554 0.041 0.000 3.148 112 T HA 0.407 4.757 4.350 0.000 0.000 0.253 112 T C 0.748 175.425 174.700 -0.039 0.000 1.134 112 T CA 0.126 62.197 62.100 -0.049 0.000 1.051 112 T CB 0.155 68.916 68.868 -0.179 0.000 0.959 112 T HN 0.264 nan 8.240 nan 0.000 0.525 113 A N 2.543 125.387 122.820 0.039 0.000 2.258 113 A HA 0.674 4.994 4.320 0.000 0.000 0.316 113 A C -2.822 174.699 177.584 -0.105 0.000 1.279 113 A CA -1.982 50.044 52.037 -0.018 0.000 0.876 113 A CB 0.578 19.602 19.000 0.040 0.000 1.170 113 A HN 0.194 nan 8.150 nan 0.000 0.520 114 P HA 0.048 nan 4.420 nan 0.000 0.265 114 P C 0.973 178.147 177.300 -0.211 0.000 1.222 114 P CA -0.291 62.735 63.100 -0.124 0.000 0.767 114 P CB 0.655 32.301 31.700 -0.090 0.000 0.801 115 L N 5.007 126.093 121.223 -0.228 0.000 2.081 115 L HA -0.138 4.203 4.340 0.000 0.000 0.212 115 L C 2.181 178.906 176.870 -0.242 0.000 1.080 115 L CA 2.512 57.162 54.840 -0.317 0.000 0.754 115 L CB -1.376 40.577 42.059 -0.177 0.000 0.893 115 L HN 0.488 nan 8.230 nan 0.000 0.433 116 G N -0.881 107.830 108.800 -0.149 0.000 2.440 116 G HA2 -0.286 3.675 3.960 0.000 0.000 0.218 116 G HA3 -0.286 3.675 3.960 0.000 0.000 0.218 116 G C 1.688 176.517 174.900 -0.118 0.000 1.154 116 G CA 0.963 45.994 45.100 -0.115 0.000 0.767 116 G HN 0.450 nan 8.290 nan 0.000 0.552 117 K N -0.105 120.240 120.400 -0.092 0.000 2.103 117 K HA 0.072 4.392 4.320 0.000 0.000 0.204 117 K C 2.563 179.137 176.600 -0.043 0.000 1.052 117 K CA 0.697 56.997 56.287 0.022 0.000 0.945 117 K CB -0.211 32.300 32.500 0.018 0.000 0.722 117 K HN 0.196 nan 8.250 nan 0.000 0.443 118 V N 2.253 122.018 119.914 -0.248 0.000 2.287 118 V HA -0.288 3.832 4.120 0.000 0.000 0.248 118 V C 2.050 177.796 176.094 -0.581 0.000 1.053 118 V CA 1.824 63.876 62.300 -0.413 0.000 1.027 118 V CB -0.362 31.055 31.823 -0.677 0.000 0.646 118 V HN 0.308 nan 8.190 nan 0.000 0.447 119 K N -0.601 119.477 120.400 -0.538 0.000 2.062 119 K HA -0.101 4.219 4.320 0.000 0.000 0.205 119 K C 2.084 178.522 176.600 -0.270 0.000 1.051 119 K CA 1.130 57.101 56.287 -0.527 0.000 0.941 119 K CB -0.347 32.006 32.500 -0.244 0.000 0.719 119 K HN 0.265 nan 8.250 nan 0.000 0.440 120 L N 1.022 122.120 121.223 -0.209 0.000 1.976 120 L HA -0.182 4.158 4.340 0.000 0.000 0.209 120 L C 1.865 178.570 176.870 -0.275 0.000 1.071 120 L CA 2.031 56.731 54.840 -0.234 0.000 0.746 120 L CB -0.494 41.383 42.059 -0.303 0.000 0.890 120 L HN 0.186 nan 8.230 nan 0.000 0.432 121 H N -1.229 117.773 119.070 -0.113 0.000 2.502 121 H HA 0.134 4.690 4.556 0.000 0.000 0.283 121 H C 2.064 177.358 175.328 -0.057 0.000 1.015 121 H CA 0.888 56.892 56.048 -0.073 0.000 1.298 121 H CB -0.440 29.280 29.762 -0.070 0.000 1.411 121 H HN 0.467 nan 8.280 nan 0.000 0.556 122 G N 0.932 109.714 108.800 -0.029 0.000 2.404 122 G HA2 -0.314 3.647 3.960 0.000 0.000 0.215 122 G HA3 -0.314 3.647 3.960 0.000 0.000 0.215 122 G C 1.720 176.723 174.900 0.171 0.000 1.174 122 G CA 0.945 46.066 45.100 0.036 0.000 0.780 122 G HN 0.246 nan 8.290 nan 0.000 0.537 123 K N 0.827 121.300 120.400 0.122 0.000 2.032 123 K HA -0.033 4.287 4.320 0.000 0.000 0.209 123 K C 2.552 179.199 176.600 0.077 0.000 1.048 123 K CA 1.225 57.594 56.287 0.137 0.000 0.927 123 K CB -0.333 32.219 32.500 0.085 0.000 0.712 123 K HN 0.280 nan 8.250 nan 0.000 0.441 124 R N -0.384 120.137 120.500 0.035 0.000 2.092 124 R HA 0.018 4.358 4.340 0.000 0.000 0.231 124 R C 2.359 178.689 176.300 0.051 0.000 1.119 124 R CA 1.115 57.231 56.100 0.027 0.000 0.970 124 R CB -0.439 29.859 30.300 -0.004 0.000 0.864 124 R HN 0.278 nan 8.270 nan 0.000 0.440 125 A N 0.453 123.316 122.820 0.073 0.000 1.933 125 A HA -0.174 4.146 4.320 0.000 0.000 0.218 125 A C 2.187 179.815 177.584 0.073 0.000 1.175 125 A CA 1.749 53.831 52.037 0.074 0.000 0.628 125 A CB -0.568 18.485 19.000 0.087 0.000 0.814 125 A HN 0.293 nan 8.150 nan 0.000 0.444 126 S N -0.448 115.308 115.700 0.093 0.000 2.368 126 S HA -0.199 4.271 4.470 0.000 0.000 0.225 126 S C 1.872 176.507 174.600 0.058 0.000 1.030 126 S CA 1.698 59.948 58.200 0.083 0.000 0.999 126 S CB -0.363 62.897 63.200 0.100 0.000 0.844 126 S HN 0.670 nan 8.310 nan 0.000 0.459 127 E N 0.666 120.897 120.200 0.052 0.000 2.077 127 E HA -0.081 4.270 4.350 0.000 0.000 0.193 127 E C 2.383 179.003 176.600 0.034 0.000 0.989 127 E CA 1.043 57.465 56.400 0.037 0.000 0.800 127 E CB -0.292 29.426 29.700 0.031 0.000 0.746 127 E HN 0.630 nan 8.360 nan 0.000 0.452 128 A N 1.075 123.916 122.820 0.035 0.000 1.898 128 A HA -0.121 4.199 4.320 0.000 0.000 0.216 128 A C 2.167 179.769 177.584 0.031 0.000 1.181 128 A CA 0.940 52.995 52.037 0.030 0.000 0.620 128 A CB -0.517 18.500 19.000 0.029 0.000 0.819 128 A HN 0.120 nan 8.150 nan 0.000 0.442 129 L N -0.810 120.435 121.223 0.036 0.000 2.141 129 L HA -0.124 4.216 4.340 0.000 0.000 0.209 129 L C 3.001 179.896 176.870 0.042 0.000 1.094 129 L CA 0.798 55.660 54.840 0.037 0.000 0.763 129 L CB -0.444 41.641 42.059 0.043 0.000 0.908 129 L HN 0.424 nan 8.230 nan 0.000 0.437 130 A N 0.133 122.978 122.820 0.041 0.000 1.933 130 A HA -0.180 4.140 4.320 0.000 0.000 0.218 130 A C 2.417 180.025 177.584 0.041 0.000 1.175 130 A CA 1.318 53.380 52.037 0.041 0.000 0.628 130 A CB -0.365 18.653 19.000 0.031 0.000 0.814 130 A HN 0.308 nan 8.150 nan 0.000 0.444 131 R N -0.610 119.911 120.500 0.036 0.000 2.073 131 R HA 0.036 4.376 4.340 0.000 0.000 0.229 131 R C 1.988 178.311 176.300 0.038 0.000 1.120 131 R CA 1.446 57.567 56.100 0.034 0.000 0.967 131 R CB -0.441 29.876 30.300 0.028 0.000 0.862 131 R HN 0.554 nan 8.270 nan 0.000 0.436 132 I N 0.667 121.260 120.570 0.037 0.000 2.264 132 I HA -0.272 3.898 4.170 0.000 0.000 0.248 132 I C 2.556 178.703 176.117 0.050 0.000 1.111 132 I CA 1.219 62.542 61.300 0.039 0.000 1.382 132 I CB -0.386 37.633 38.000 0.031 0.000 1.060 132 I HN 0.206 nan 8.210 nan 0.000 0.418 133 A N 1.443 124.296 122.820 0.056 0.000 1.854 133 A HA -0.216 4.104 4.320 0.000 0.000 0.214 133 A C 2.259 179.885 177.584 0.071 0.000 1.192 133 A CA 1.646 53.724 52.037 0.068 0.000 0.611 133 A CB -0.730 18.318 19.000 0.080 0.000 0.832 133 A HN 0.601 nan 8.150 nan 0.000 0.442 134 E N 0.148 120.390 120.200 0.070 0.000 2.204 134 E HA -0.220 4.130 4.350 0.000 0.000 0.195 134 E C 1.376 178.010 176.600 0.055 0.000 0.990 134 E CA 1.445 57.888 56.400 0.070 0.000 0.821 134 E CB -0.356 29.381 29.700 0.063 0.000 0.750 134 E HN 0.750 nan 8.360 nan 0.000 0.477 135 E N 0.294 120.524 120.200 0.050 0.000 2.442 135 E HA 0.080 4.430 4.350 0.000 0.000 0.195 135 E C 1.741 178.371 176.600 0.050 0.000 1.030 135 E CA 0.453 56.880 56.400 0.045 0.000 0.869 135 E CB 0.311 30.035 29.700 0.040 0.000 0.857 135 E HN 0.428 nan 8.360 nan 0.000 0.505 136 A N 1.010 123.864 122.820 0.056 0.000 2.081 136 A HA -0.027 4.293 4.320 0.000 0.000 0.214 136 A C 1.891 179.511 177.584 0.060 0.000 1.158 136 A CA 0.447 52.522 52.037 0.064 0.000 0.724 136 A CB -0.096 18.944 19.000 0.068 0.000 0.826 136 A HN 0.218 nan 8.150 nan 0.000 0.463 137 L N -3.692 117.561 121.223 0.050 0.000 2.667 137 L HA 0.718 5.058 4.340 0.000 0.000 0.232 137 L C 0.607 177.497 176.870 0.033 0.000 1.138 137 L CA 0.023 54.886 54.840 0.038 0.000 0.921 137 L CB -0.711 41.363 42.059 0.025 0.000 1.180 137 L HN 0.146 nan 8.230 nan 0.000 0.487 138 A N 0.000 122.843 122.820 0.038 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 52.056 52.037 0.032 0.000 0.836 138 A CB 0.000 19.020 19.000 0.033 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486