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 3cbn_1_A DATA FIRST_RESID 21 DATA SEQUENCE LGVLRYTLRA RGHPNVTAGH RTTFEVTVDP EIGETADCII GVSSSDSIST DATA SEQUENCE LPDEXKRAIA REXSLVRVIL RTENGYDEIR GYGHPELTLD HPTDIVCRKS DATA SEQUENCE DYICSRTLXI RADKAAFDLD ENLVRDLRKG RELKVEIIVE YEGHH 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.651 176.870 -0.366 0.000 1.165 21 L CA 0.000 54.683 54.840 -0.261 0.000 0.813 21 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 22 G N 0.980 109.359 108.800 -0.703 0.000 2.511 22 G HA2 0.806 4.773 3.960 0.012 0.000 0.318 22 G HA3 0.806 4.773 3.960 0.012 0.000 0.318 22 G C -1.524 173.058 174.900 -0.530 0.000 1.210 22 G CA -0.662 44.021 45.100 -0.696 0.000 0.969 22 G HN 0.273 nan 8.290 nan 0.000 0.484 23 V N 0.699 120.525 119.914 -0.145 0.000 2.623 23 V HA 0.529 4.656 4.120 0.012 0.000 0.304 23 V C -0.520 175.664 176.094 0.151 0.000 1.054 23 V CA -0.508 61.816 62.300 0.040 0.000 0.882 23 V CB 1.554 33.380 31.823 0.004 0.000 1.002 23 V HN 0.611 nan 8.190 nan 0.000 0.424 24 L N 4.956 126.307 121.223 0.213 0.000 2.386 24 L HA 0.709 5.056 4.340 0.012 0.000 0.271 24 L C -0.223 176.717 176.870 0.116 0.000 0.993 24 L CA -0.596 54.337 54.840 0.156 0.000 0.819 24 L CB 2.466 44.608 42.059 0.138 0.000 1.294 24 L HN 0.551 nan 8.230 nan 0.000 0.414 25 R N 1.705 122.272 120.500 0.112 0.000 2.803 25 R HA 0.664 5.011 4.340 0.012 0.000 0.276 25 R C -1.854 174.563 176.300 0.195 0.000 0.978 25 R CA -0.935 55.236 56.100 0.119 0.000 0.939 25 R CB 2.765 33.113 30.300 0.080 0.000 1.179 25 R HN 0.441 nan 8.270 nan 0.000 0.472 26 Y N -0.196 120.113 120.300 0.016 0.000 2.480 26 Y HA 0.271 4.828 4.550 0.011 0.000 0.329 26 Y C -1.524 174.383 175.900 0.013 0.000 1.127 26 Y CA -0.361 57.745 58.100 0.012 0.000 1.037 26 Y CB 2.339 40.802 38.460 0.006 0.000 1.320 26 Y HN 0.518 nan 8.280 nan 0.000 0.446 27 T N 7.031 121.236 114.554 -0.583 0.000 2.829 27 T HA 0.704 5.061 4.350 0.012 0.000 0.280 27 T C -1.117 173.242 174.700 -0.568 0.000 0.999 27 T CA -0.554 61.307 62.100 -0.398 0.000 0.983 27 T CB 0.958 69.691 68.868 -0.225 0.000 0.968 27 T HN 0.612 nan 8.240 nan 0.000 0.446 28 L N 0.672 121.741 121.223 -0.255 0.000 2.283 28 L HA 0.883 5.230 4.340 0.012 0.000 0.259 28 L C -0.476 176.355 176.870 -0.065 0.000 1.027 28 L CA -1.179 53.577 54.840 -0.140 0.000 0.828 28 L CB 1.464 43.541 42.059 0.030 0.000 1.380 28 L HN 0.403 nan 8.230 nan 0.000 0.425 29 R N 0.500 120.981 120.500 -0.031 0.000 2.803 29 R HA 0.979 5.326 4.340 0.012 0.000 0.276 29 R C -0.979 175.327 176.300 0.010 0.000 0.978 29 R CA -0.608 55.483 56.100 -0.014 0.000 0.939 29 R CB 2.106 32.395 30.300 -0.018 0.000 1.179 29 R HN 1.057 nan 8.270 nan 0.000 0.472 30 A N 1.368 124.196 122.820 0.012 0.000 2.515 30 A HA 0.716 5.043 4.320 0.012 0.000 0.299 30 A C -1.540 176.057 177.584 0.022 0.000 1.179 30 A CA -0.958 51.094 52.037 0.025 0.000 0.656 30 A CB 1.599 20.619 19.000 0.034 0.000 1.306 30 A HN 0.825 nan 8.150 nan 0.000 0.459 31 R N -0.379 120.141 120.500 0.033 0.000 2.774 31 R HA 0.703 5.050 4.340 0.012 0.000 0.272 31 R C 0.270 176.600 176.300 0.050 0.000 1.000 31 R CA -0.227 55.892 56.100 0.033 0.000 0.906 31 R CB 1.163 31.481 30.300 0.029 0.000 1.227 31 R HN 1.317 nan 8.270 nan 0.000 0.468 32 G N 0.120 108.946 108.800 0.043 0.000 2.570 32 G HA2 0.218 4.185 3.960 0.012 0.000 0.276 32 G HA3 0.218 4.185 3.960 0.012 0.000 0.276 32 G C -0.859 174.111 174.900 0.116 0.000 1.346 32 G CA -0.152 44.987 45.100 0.064 0.000 1.034 32 G HN 0.681 nan 8.290 nan 0.000 0.512 33 H N -1.131 117.943 119.070 0.008 0.000 3.079 33 H HA 0.241 4.804 4.556 0.012 0.000 0.356 33 H C -2.148 173.186 175.328 0.009 0.000 1.221 33 H CA -1.119 54.935 56.048 0.010 0.000 1.185 33 H CB 2.370 32.140 29.762 0.013 0.000 1.882 33 H HN 0.131 nan 8.280 nan 0.000 0.543 34 P HA -0.090 nan 4.420 nan 0.000 0.219 34 P C 0.612 178.000 177.300 0.147 0.000 1.146 34 P CA 1.071 64.167 63.100 -0.008 0.000 0.808 34 P CB 0.383 32.016 31.700 -0.112 0.000 0.779 35 N N -1.267 117.667 118.700 0.389 0.000 2.322 35 N HA 0.028 4.775 4.740 0.012 0.000 0.194 35 N C -0.152 175.432 175.510 0.123 0.000 1.126 35 N CA 0.140 53.320 53.050 0.216 0.000 0.845 35 N CB -0.067 38.520 38.487 0.167 0.000 0.976 35 N HN 0.031 nan 8.380 nan 0.000 0.475 36 V N 1.511 121.504 119.914 0.130 0.000 2.521 36 V HA 0.053 4.180 4.120 0.012 0.000 0.286 36 V C 1.530 177.661 176.094 0.061 0.000 1.034 36 V CA 0.559 62.906 62.300 0.079 0.000 1.045 36 V CB 1.147 33.016 31.823 0.076 0.000 0.974 36 V HN 0.353 nan 8.190 nan 0.000 0.480 37 T N 1.204 115.792 114.554 0.058 0.000 2.964 37 T HA 0.311 4.668 4.350 0.012 0.000 0.250 37 T C 1.035 175.772 174.700 0.061 0.000 0.982 37 T CA 0.561 62.694 62.100 0.055 0.000 0.959 37 T CB 0.215 69.118 68.868 0.060 0.000 1.141 37 T HN 1.730 nan 8.240 nan 0.000 0.494 38 A N 0.824 123.690 122.820 0.076 0.000 2.687 38 A HA 0.013 4.340 4.320 0.012 0.000 0.299 38 A C 1.432 179.098 177.584 0.136 0.000 1.497 38 A CA 1.056 53.149 52.037 0.094 0.000 0.751 38 A CB -2.076 16.949 19.000 0.042 0.000 1.048 38 A HN 1.123 nan 8.150 nan 0.000 0.464 39 G N -1.634 107.266 108.800 0.166 0.000 3.020 39 G HA2 0.348 4.315 3.960 0.012 0.000 0.217 39 G HA3 0.348 4.315 3.960 0.012 0.000 0.217 39 G C 0.298 175.338 174.900 0.235 0.000 1.144 39 G CA 0.565 45.794 45.100 0.215 0.000 0.760 39 G HN 0.960 nan 8.290 nan 0.000 0.548 40 H N 0.578 119.729 119.070 0.135 0.000 2.964 40 H HA 0.240 4.803 4.556 0.011 0.000 0.328 40 H C 1.647 177.046 175.328 0.118 0.000 1.030 40 H CA 0.403 56.507 56.048 0.093 0.000 1.445 40 H CB 0.706 30.515 29.762 0.078 0.000 1.449 40 H HN 0.065 nan 8.280 nan 0.000 0.581 41 R N 1.930 122.316 120.500 -0.189 0.000 2.276 41 R HA -0.003 4.344 4.340 0.012 0.000 0.196 41 R C 1.049 177.368 176.300 0.032 0.000 0.961 41 R CA 1.283 57.296 56.100 -0.144 0.000 1.024 41 R CB 0.489 30.550 30.300 -0.397 0.000 0.940 41 R HN 0.716 nan 8.270 nan 0.000 0.480 42 T N -3.830 110.851 114.554 0.213 0.000 3.058 42 T HA 0.118 4.475 4.350 0.012 0.000 0.278 42 T C 0.365 175.211 174.700 0.242 0.000 0.974 42 T CA 0.075 62.305 62.100 0.217 0.000 0.893 42 T CB 0.658 69.602 68.868 0.126 0.000 1.138 42 T HN 0.145 nan 8.240 nan 0.000 0.529 43 T N 0.170 114.919 114.554 0.326 0.000 2.769 43 T HA 0.717 5.074 4.350 0.012 0.000 0.306 43 T C -1.725 173.036 174.700 0.101 0.000 1.400 43 T CA -0.981 61.130 62.100 0.018 0.000 1.007 43 T CB 1.830 70.550 68.868 -0.247 0.000 1.392 43 T HN 0.587 nan 8.240 nan 0.000 0.500 44 F N -1.145 118.779 119.950 -0.044 0.000 2.619 44 F HA 0.899 5.432 4.527 0.010 0.000 0.308 44 F C -1.007 174.760 175.800 -0.054 0.000 1.097 44 F CA -0.938 57.042 58.000 -0.033 0.000 0.953 44 F CB 1.757 40.762 39.000 0.007 0.000 1.287 44 F HN 1.022 nan 8.300 nan 0.000 0.446 45 E N 2.233 122.531 120.200 0.163 0.000 2.383 45 E HA 0.737 5.094 4.350 0.012 0.000 0.275 45 E C -2.182 174.481 176.600 0.106 0.000 0.918 45 E CA -0.964 55.464 56.400 0.047 0.000 0.764 45 E CB 3.134 32.800 29.700 -0.056 0.000 1.252 45 E HN 0.689 nan 8.360 nan 0.000 0.449 46 V N 1.759 121.717 119.914 0.074 0.000 2.680 46 V HA 0.583 4.710 4.120 0.012 0.000 0.309 46 V C -0.257 175.863 176.094 0.042 0.000 1.052 46 V CA -0.483 61.860 62.300 0.072 0.000 0.908 46 V CB 1.950 33.828 31.823 0.092 0.000 1.001 46 V HN 0.777 nan 8.190 nan 0.000 0.431 47 T N 1.398 115.977 114.554 0.040 0.000 2.900 47 T HA 0.402 4.759 4.350 0.012 0.000 0.303 47 T C 0.590 175.316 174.700 0.044 0.000 1.142 47 T CA 0.132 62.256 62.100 0.040 0.000 1.007 47 T CB 1.853 70.736 68.868 0.024 0.000 1.156 47 T HN 0.690 nan 8.240 nan 0.000 0.490 48 V N -0.040 119.904 119.914 0.049 0.000 3.041 48 V HA 0.248 4.375 4.120 0.012 0.000 0.260 48 V C 0.598 176.713 176.094 0.036 0.000 1.105 48 V CA 0.497 62.822 62.300 0.043 0.000 1.125 48 V CB -0.693 31.155 31.823 0.041 0.000 0.730 48 V HN 0.723 nan 8.190 nan 0.000 0.479 49 D N 3.036 123.456 120.400 0.033 0.000 2.443 49 D HA 0.143 4.790 4.640 0.012 0.000 0.239 49 D C -1.379 174.937 176.300 0.026 0.000 1.136 49 D CA -1.239 52.775 54.000 0.024 0.000 0.879 49 D CB 1.353 42.162 40.800 0.015 0.000 1.195 49 D HN 0.270 nan 8.370 nan 0.000 0.443 50 P HA 0.002 nan 4.420 nan 0.000 0.230 50 P C 0.027 177.375 177.300 0.080 0.000 1.168 50 P CA 0.661 63.795 63.100 0.057 0.000 0.793 50 P CB 0.990 32.722 31.700 0.054 0.000 0.851 51 E N 0.559 120.772 120.200 0.023 0.000 2.312 51 E HA 0.526 4.883 4.350 0.012 0.000 0.267 51 E C 0.037 176.527 176.600 -0.184 0.000 0.894 51 E CA -0.845 55.531 56.400 -0.040 0.000 0.773 51 E CB 2.668 32.394 29.700 0.043 0.000 1.241 51 E HN 0.149 nan 8.360 nan 0.000 0.432 52 I N -2.527 117.785 120.570 -0.429 0.000 2.730 52 I HA 0.733 4.910 4.170 0.012 0.000 0.298 52 I C 0.456 176.441 176.117 -0.219 0.000 1.089 52 I CA -1.109 60.013 61.300 -0.297 0.000 1.041 52 I CB 2.058 39.874 38.000 -0.307 0.000 1.235 52 I HN 0.453 nan 8.210 nan 0.000 0.423 53 G N 1.888 110.627 108.800 -0.101 0.000 2.611 53 G HA2 0.427 4.393 3.960 0.012 0.000 0.273 53 G HA3 0.427 4.393 3.960 0.012 0.000 0.273 53 G C 0.606 175.491 174.900 -0.025 0.000 1.305 53 G CA 0.278 45.352 45.100 -0.044 0.000 1.010 53 G HN 0.973 nan 8.290 nan 0.000 0.509 54 E N -1.915 118.287 120.200 0.004 0.000 2.435 54 E HA 0.032 4.388 4.350 0.012 0.000 0.195 54 E C 2.139 178.751 176.600 0.019 0.000 1.029 54 E CA 1.519 57.931 56.400 0.020 0.000 0.865 54 E CB -0.516 29.200 29.700 0.026 0.000 0.833 54 E HN 0.722 nan 8.360 nan 0.000 0.510 55 T N -3.632 110.929 114.554 0.013 0.000 3.092 55 T HA 0.585 4.942 4.350 0.012 0.000 0.258 55 T C 1.239 175.954 174.700 0.025 0.000 1.031 55 T CA 0.457 62.569 62.100 0.020 0.000 0.925 55 T CB 0.533 69.410 68.868 0.016 0.000 1.036 55 T HN 0.481 nan 8.240 nan 0.000 0.544 56 A N 3.202 126.029 122.820 0.011 0.000 3.077 56 A HA 0.299 4.626 4.320 0.012 0.000 0.255 56 A C 1.483 179.088 177.584 0.035 0.000 1.728 56 A CA -0.266 51.776 52.037 0.009 0.000 1.383 56 A CB -0.677 18.308 19.000 -0.026 0.000 1.097 56 A HN 0.565 nan 8.150 nan 0.000 0.634 57 D N -0.416 120.028 120.400 0.074 0.000 2.392 57 D HA -0.142 4.505 4.640 0.012 0.000 0.228 57 D C 1.293 177.681 176.300 0.146 0.000 1.003 57 D CA 1.111 55.176 54.000 0.109 0.000 0.917 57 D CB -0.922 39.952 40.800 0.124 0.000 0.890 57 D HN 0.540 nan 8.370 nan 0.000 0.532 58 C N -0.781 118.573 119.300 0.090 0.000 3.065 58 C HA 0.457 4.923 4.460 0.012 0.000 0.285 58 C C 1.020 176.042 174.990 0.054 0.000 1.257 58 C CA -0.920 58.124 59.018 0.044 0.000 1.691 58 C CB -0.961 26.637 27.740 -0.235 0.000 2.089 58 C HN 0.094 nan 8.230 nan 0.000 0.630 59 I N 2.934 123.525 120.570 0.036 0.000 2.416 59 I HA 0.208 4.385 4.170 0.012 0.000 0.288 59 I C 1.125 177.275 176.117 0.056 0.000 1.051 59 I CA 0.091 61.414 61.300 0.037 0.000 1.375 59 I CB 1.127 39.126 38.000 -0.002 0.000 1.407 59 I HN 0.408 nan 8.210 nan 0.000 0.516 60 I N 2.146 122.760 120.570 0.073 0.000 4.154 60 I HA 0.530 4.707 4.170 0.012 0.000 0.334 60 I C 0.576 176.720 176.117 0.044 0.000 1.371 60 I CA -0.165 61.165 61.300 0.050 0.000 1.110 60 I CB 0.728 38.740 38.000 0.020 0.000 1.085 60 I HN 0.508 nan 8.210 nan 0.000 0.398 61 G N 1.749 110.581 108.800 0.054 0.000 2.753 61 G HA2 0.574 4.540 3.960 0.012 0.000 0.297 61 G HA3 0.574 4.540 3.960 0.012 0.000 0.297 61 G C -1.088 173.841 174.900 0.048 0.000 1.430 61 G CA -0.300 44.831 45.100 0.051 0.000 1.040 61 G HN 0.186 nan 8.290 nan 0.000 0.530 62 V N -1.090 118.857 119.914 0.055 0.000 3.158 62 V HA 0.868 4.995 4.120 0.012 0.000 0.315 62 V C 0.868 176.994 176.094 0.053 0.000 1.148 62 V CA -0.243 62.087 62.300 0.051 0.000 1.042 62 V CB 1.277 33.139 31.823 0.064 0.000 1.101 62 V HN 1.530 nan 8.190 nan 0.000 0.448 63 S N -0.190 115.539 115.700 0.049 0.000 3.614 63 S HA -0.177 4.300 4.470 0.012 0.000 0.360 63 S C 0.537 175.160 174.600 0.039 0.000 1.023 63 S CA 1.113 59.340 58.200 0.043 0.000 1.114 63 S CB -1.608 61.619 63.200 0.045 0.000 0.907 63 S HN 1.689 nan 8.310 nan 0.000 0.470 64 S N 1.088 116.813 115.700 0.042 0.000 2.562 64 S HA 0.341 4.817 4.470 0.012 0.000 0.281 64 S C 1.331 175.957 174.600 0.044 0.000 1.333 64 S CA 0.074 58.300 58.200 0.044 0.000 1.052 64 S CB 0.710 63.942 63.200 0.053 0.000 0.884 64 S HN 0.832 nan 8.310 nan 0.000 0.506 65 S N 2.491 118.217 115.700 0.042 0.000 2.603 65 S HA 0.211 4.688 4.470 0.012 0.000 0.220 65 S C -0.081 174.562 174.600 0.070 0.000 0.967 65 S CA -0.117 58.110 58.200 0.045 0.000 0.920 65 S CB -0.181 63.037 63.200 0.030 0.000 0.773 65 S HN 0.714 nan 8.310 nan 0.000 0.529 66 D N 0.847 121.296 120.400 0.081 0.000 2.736 66 D HA 0.386 5.033 4.640 0.012 0.000 0.223 66 D C -0.930 175.418 176.300 0.080 0.000 1.231 66 D CA -0.237 53.823 54.000 0.100 0.000 0.818 66 D CB 2.522 43.430 40.800 0.180 0.000 1.587 66 D HN 0.345 nan 8.370 nan 0.000 0.463 67 S N 0.225 115.963 115.700 0.063 0.000 2.747 67 S HA 0.441 4.918 4.470 0.012 0.000 0.300 67 S C 1.246 175.876 174.600 0.050 0.000 1.121 67 S CA -0.786 57.451 58.200 0.062 0.000 0.995 67 S CB 1.539 64.768 63.200 0.049 0.000 1.113 67 S HN 0.578 nan 8.310 nan 0.000 0.547 68 I N 1.291 121.893 120.570 0.053 0.000 2.361 68 I HA -0.177 4.000 4.170 0.012 0.000 0.251 68 I C 2.369 178.486 176.117 -0.001 0.000 1.133 68 I CA 1.696 63.011 61.300 0.025 0.000 1.413 68 I CB -0.290 37.725 38.000 0.026 0.000 1.073 68 I HN 0.891 nan 8.210 nan 0.000 0.424 69 S N -0.733 114.971 115.700 0.007 0.000 2.447 69 S HA -0.149 4.328 4.470 0.012 0.000 0.233 69 S C 1.790 176.370 174.600 -0.034 0.000 1.006 69 S CA 1.220 59.410 58.200 -0.018 0.000 0.957 69 S CB -1.024 62.164 63.200 -0.020 0.000 0.773 69 S HN 0.628 nan 8.310 nan 0.000 0.507 70 T N -0.100 114.439 114.554 -0.025 0.000 3.107 70 T HA 0.403 4.760 4.350 0.012 0.000 0.249 70 T C 0.594 175.239 174.700 -0.092 0.000 1.096 70 T CA -0.481 61.599 62.100 -0.033 0.000 1.012 70 T CB -0.588 68.285 68.868 0.007 0.000 0.977 70 T HN 0.310 nan 8.240 nan 0.000 0.527 71 L N 1.511 122.648 121.223 -0.142 0.000 2.482 71 L HA 0.302 4.649 4.340 0.012 0.000 0.273 71 L C -2.077 174.586 176.870 -0.345 0.000 1.228 71 L CA -2.142 52.490 54.840 -0.347 0.000 0.827 71 L CB -0.224 41.678 42.059 -0.263 0.000 1.099 71 L HN -0.015 nan 8.230 nan 0.000 0.494 72 P HA -0.020 nan 4.420 nan 0.000 0.265 72 P C -0.183 176.999 177.300 -0.198 0.000 1.193 72 P CA -0.042 62.881 63.100 -0.296 0.000 0.765 72 P CB 0.452 31.967 31.700 -0.308 0.000 0.823 73 D N 1.168 121.489 120.400 -0.132 0.000 2.149 73 D HA -0.136 4.511 4.640 0.012 0.000 0.198 73 D C 0.846 177.076 176.300 -0.116 0.000 0.990 73 D CA 1.225 55.162 54.000 -0.105 0.000 0.839 73 D CB 0.060 40.818 40.800 -0.070 0.000 0.948 73 D HN 0.549 nan 8.370 nan 0.000 0.460 77 R N 1.425 121.818 120.500 -0.178 0.000 2.092 77 R HA 0.066 4.413 4.340 0.012 0.000 0.231 77 R C 2.239 178.340 176.300 -0.331 0.000 1.119 77 R CA 1.537 57.518 56.100 -0.199 0.000 0.970 77 R CB -0.157 30.044 30.300 -0.165 0.000 0.864 77 R HN 0.186 nan 8.270 nan 0.000 0.440 78 A N 1.222 123.766 122.820 -0.461 0.000 1.898 78 A HA -0.103 4.224 4.320 0.012 0.000 0.216 78 A C 2.131 179.479 177.584 -0.393 0.000 1.181 78 A CA 1.068 52.665 52.037 -0.734 0.000 0.620 78 A CB -0.371 17.856 19.000 -1.289 0.000 0.819 78 A HN 0.153 nan 8.150 nan 0.000 0.442 79 I N -0.079 120.342 120.570 -0.249 0.000 2.252 79 I HA -0.156 4.021 4.170 0.012 0.000 0.245 79 I C 1.830 177.905 176.117 -0.070 0.000 1.102 79 I CA 0.849 62.080 61.300 -0.116 0.000 1.385 79 I CB -0.184 37.767 38.000 -0.082 0.000 1.064 79 I HN 0.284 nan 8.210 nan 0.000 0.414 80 A N 3.075 125.843 122.820 -0.086 0.000 3.037 80 A HA 0.326 4.653 4.320 0.012 0.000 0.272 80 A C 0.305 177.872 177.584 -0.028 0.000 1.723 80 A CA -0.091 51.930 52.037 -0.027 0.000 1.413 80 A CB -0.957 18.035 19.000 -0.013 0.000 1.112 80 A HN 0.523 nan 8.150 nan 0.000 0.606 81 R N -0.620 119.867 120.500 -0.021 0.000 2.712 81 R HA 0.503 4.850 4.340 0.012 0.000 0.272 81 R C -1.218 175.083 176.300 0.003 0.000 1.032 81 R CA -1.020 55.086 56.100 0.010 0.000 0.874 81 R CB 0.435 30.668 30.300 -0.112 0.000 1.256 81 R HN 0.130 nan 8.270 nan 0.000 0.468 85 L N 1.654 122.938 121.223 0.102 0.000 2.329 85 L HA 0.825 5.172 4.340 0.012 0.000 0.279 85 L C -0.917 175.952 176.870 -0.003 0.000 1.014 85 L CA -1.078 53.771 54.840 0.016 0.000 0.814 85 L CB 1.867 43.918 42.059 -0.014 0.000 1.257 85 L HN 0.628 nan 8.230 nan 0.000 0.424 86 V N 3.219 123.098 119.914 -0.057 0.000 2.487 86 V HA 0.541 4.668 4.120 0.012 0.000 0.298 86 V C -0.318 175.751 176.094 -0.043 0.000 1.028 86 V CA -0.652 61.633 62.300 -0.024 0.000 0.860 86 V CB 1.961 33.780 31.823 -0.007 0.000 0.991 86 V HN 0.730 nan 8.190 nan 0.000 0.427 87 R N 3.197 123.692 120.500 -0.008 0.000 2.621 87 R HA 0.826 5.173 4.340 0.012 0.000 0.292 87 R C -2.014 174.300 176.300 0.023 0.000 0.969 87 R CA -0.421 55.677 56.100 -0.004 0.000 0.887 87 R CB 2.221 32.515 30.300 -0.009 0.000 1.180 87 R HN 0.526 nan 8.270 nan 0.000 0.450 88 V N 6.255 126.190 119.914 0.035 0.000 2.540 88 V HA 0.475 4.602 4.120 0.012 0.000 0.302 88 V C -0.287 175.783 176.094 -0.040 0.000 1.035 88 V CA -0.673 61.653 62.300 0.043 0.000 0.873 88 V CB 1.911 33.824 31.823 0.150 0.000 0.992 88 V HN 0.677 nan 8.190 nan 0.000 0.428 89 I N 5.919 126.444 120.570 -0.076 0.000 2.362 89 I HA 0.462 4.639 4.170 0.012 0.000 0.289 89 I C -0.687 175.304 176.117 -0.209 0.000 0.994 89 I CA -0.426 60.754 61.300 -0.201 0.000 1.158 89 I CB 1.575 39.490 38.000 -0.141 0.000 1.315 89 I HN 0.317 nan 8.210 nan 0.000 0.451 90 L N 7.082 128.113 121.223 -0.320 0.000 2.295 90 L HA 0.629 4.976 4.340 0.012 0.000 0.285 90 L C -0.190 176.547 176.870 -0.223 0.000 1.035 90 L CA -0.598 54.100 54.840 -0.235 0.000 0.806 90 L CB 1.242 43.143 42.059 -0.264 0.000 1.214 90 L HN 0.554 nan 8.230 nan 0.000 0.426 91 R N 1.214 121.656 120.500 -0.096 0.000 2.604 91 R HA 0.661 5.008 4.340 0.012 0.000 0.281 91 R C -0.896 175.403 176.300 -0.003 0.000 1.020 91 R CA -0.672 55.421 56.100 -0.011 0.000 0.899 91 R CB 2.663 32.995 30.300 0.053 0.000 1.205 91 R HN 0.752 nan 8.270 nan 0.000 0.450 92 T N -3.003 111.560 114.554 0.015 0.000 2.864 92 T HA 0.168 4.525 4.350 0.012 0.000 0.289 92 T C 1.114 175.825 174.700 0.018 0.000 1.082 92 T CA -0.943 61.161 62.100 0.008 0.000 1.009 92 T CB 1.596 70.463 68.868 -0.001 0.000 1.234 92 T HN 0.702 nan 8.240 nan 0.000 0.526 93 E N 1.052 121.258 120.200 0.010 0.000 2.130 93 E HA -0.213 4.144 4.350 0.012 0.000 0.196 93 E C 0.913 177.520 176.600 0.011 0.000 0.998 93 E CA 1.491 57.897 56.400 0.009 0.000 0.806 93 E CB -0.332 29.369 29.700 0.002 0.000 0.738 93 E HN 0.571 nan 8.360 nan 0.000 0.459 94 N N 0.426 119.132 118.700 0.011 0.000 2.170 94 N HA 0.179 4.926 4.740 0.012 0.000 0.222 94 N C -0.184 175.339 175.510 0.022 0.000 1.218 94 N CA 0.531 53.587 53.050 0.010 0.000 0.889 94 N CB 1.712 40.200 38.487 0.002 0.000 1.083 94 N HN 0.187 nan 8.380 nan 0.000 0.520 95 G N 0.005 108.827 108.800 0.036 0.000 2.533 95 G HA2 0.587 4.554 3.960 0.012 0.000 0.304 95 G HA3 0.587 4.554 3.960 0.012 0.000 0.304 95 G C -2.031 172.942 174.900 0.121 0.000 1.263 95 G CA -0.363 44.768 45.100 0.051 0.000 0.964 95 G HN 0.110 nan 8.290 nan 0.000 0.479 96 Y N 0.363 120.634 120.300 -0.047 0.000 2.521 96 Y HA 0.557 5.113 4.550 0.011 0.000 0.328 96 Y C -2.075 173.789 175.900 -0.059 0.000 1.151 96 Y CA -0.842 57.229 58.100 -0.049 0.000 1.054 96 Y CB 2.479 40.917 38.460 -0.037 0.000 1.338 96 Y HN 0.643 nan 8.280 nan 0.000 0.453 97 D N 3.107 123.105 120.400 -0.670 0.000 2.654 97 D HA 0.239 4.886 4.640 0.012 0.000 0.231 97 D C -1.923 174.013 176.300 -0.607 0.000 1.239 97 D CA -0.435 53.288 54.000 -0.461 0.000 0.790 97 D CB 2.571 43.215 40.800 -0.260 0.000 1.480 97 D HN 0.722 nan 8.370 nan 0.000 0.442 98 E N 1.730 121.737 120.200 -0.322 0.000 2.234 98 E HA 0.559 4.916 4.350 0.012 0.000 0.266 98 E C -1.187 175.355 176.600 -0.098 0.000 0.877 98 E CA -0.680 55.593 56.400 -0.212 0.000 0.758 98 E CB 1.380 31.024 29.700 -0.092 0.000 1.170 98 E HN 0.281 nan 8.360 nan 0.000 0.415 99 I N 3.438 123.976 120.570 -0.054 0.000 2.465 99 I HA 0.422 4.599 4.170 0.012 0.000 0.291 99 I C -0.352 175.780 176.117 0.026 0.000 1.014 99 I CA -0.440 60.878 61.300 0.029 0.000 1.093 99 I CB 1.856 39.952 38.000 0.160 0.000 1.267 99 I HN 0.373 nan 8.210 nan 0.000 0.431 100 R N 3.647 124.149 120.500 0.003 0.000 2.437 100 R HA 0.839 5.186 4.340 0.012 0.000 0.310 100 R C -0.050 176.170 176.300 -0.135 0.000 0.955 100 R CA -0.646 55.411 56.100 -0.072 0.000 0.851 100 R CB 2.027 32.277 30.300 -0.084 0.000 1.161 100 R HN 0.892 nan 8.270 nan 0.000 0.446 101 G N 1.376 110.036 108.800 -0.232 0.000 2.911 101 G HA2 0.520 4.487 3.960 0.012 0.000 0.299 101 G HA3 0.520 4.487 3.960 0.012 0.000 0.299 101 G C -1.737 172.837 174.900 -0.544 0.000 1.283 101 G CA -0.399 44.528 45.100 -0.287 0.000 0.805 101 G HN 0.376 nan 8.290 nan 0.000 0.548 102 Y N -1.202 119.124 120.300 0.044 0.000 2.576 102 Y HA 0.653 5.209 4.550 0.011 0.000 0.346 102 Y C 0.855 176.783 175.900 0.048 0.000 1.018 102 Y CA -0.319 57.809 58.100 0.047 0.000 1.050 102 Y CB 2.081 40.572 38.460 0.052 0.000 1.280 102 Y HN 0.799 nan 8.280 nan 0.000 0.474 103 G N -0.448 108.476 108.800 0.207 0.000 2.532 103 G HA2 0.455 4.421 3.960 0.012 0.000 0.291 103 G HA3 0.455 4.421 3.960 0.012 0.000 0.291 103 G C -1.529 173.486 174.900 0.191 0.000 1.349 103 G CA -0.141 45.042 45.100 0.138 0.000 1.038 103 G HN 0.665 nan 8.290 nan 0.000 0.518 104 H N -0.759 118.331 119.070 0.033 0.000 3.112 104 H HA 0.225 4.787 4.556 0.011 0.000 0.347 104 H C -2.148 173.188 175.328 0.013 0.000 1.188 104 H CA -1.040 55.022 56.048 0.023 0.000 1.240 104 H CB 2.882 32.648 29.762 0.007 0.000 1.920 104 H HN 0.243 nan 8.280 nan 0.000 0.535 105 P HA -0.090 nan 4.420 nan 0.000 0.221 105 P C 0.433 177.842 177.300 0.182 0.000 1.145 105 P CA 1.148 64.290 63.100 0.070 0.000 0.795 105 P CB 0.434 32.120 31.700 -0.024 0.000 0.775 106 E N -0.685 119.762 120.200 0.411 0.000 2.479 106 E HA 0.136 4.493 4.350 0.012 0.000 0.193 106 E C 0.448 177.074 176.600 0.043 0.000 1.049 106 E CA -0.330 56.173 56.400 0.172 0.000 0.870 106 E CB -0.118 29.641 29.700 0.098 0.000 0.944 106 E HN 0.323 nan 8.360 nan 0.000 0.492 107 L N 1.501 122.761 121.223 0.062 0.000 2.410 107 L HA 0.047 4.394 4.340 0.012 0.000 0.273 107 L C 1.542 178.407 176.870 -0.009 0.000 1.144 107 L CA 0.065 54.901 54.840 -0.007 0.000 0.863 107 L CB 0.817 42.880 42.059 0.006 0.000 1.140 107 L HN 0.133 nan 8.230 nan 0.000 0.463 108 T N -0.568 113.971 114.554 -0.026 0.000 3.037 108 T HA 0.146 4.503 4.350 0.012 0.000 0.251 108 T C 0.837 175.526 174.700 -0.018 0.000 1.079 108 T CA -0.387 61.702 62.100 -0.018 0.000 1.067 108 T CB -0.067 68.789 68.868 -0.019 0.000 0.948 108 T HN 0.363 nan 8.240 nan 0.000 0.496 109 L N 3.296 124.507 121.223 -0.020 0.000 3.965 109 L HA -0.159 4.188 4.340 0.012 0.000 0.476 109 L C 0.231 177.097 176.870 -0.006 0.000 1.201 109 L CA 0.982 55.812 54.840 -0.016 0.000 0.710 109 L CB -1.679 40.360 42.059 -0.033 0.000 1.509 109 L HN 0.594 nan 8.230 nan 0.000 0.815 110 D N -3.110 117.297 120.400 0.013 0.000 2.556 110 D HA 0.090 4.737 4.640 0.012 0.000 0.237 110 D C 0.589 176.900 176.300 0.018 0.000 1.296 110 D CA -0.402 53.602 54.000 0.005 0.000 0.807 110 D CB -0.045 40.749 40.800 -0.009 0.000 1.084 110 D HN 0.534 nan 8.370 nan 0.000 0.510 111 H N 2.643 121.697 119.070 -0.027 0.000 2.848 111 H HA 0.134 4.698 4.556 0.012 0.000 0.341 111 H C -1.323 173.996 175.328 -0.016 0.000 1.060 111 H CA -0.554 55.481 56.048 -0.020 0.000 1.444 111 H CB 1.421 31.170 29.762 -0.021 0.000 1.446 111 H HN -0.174 nan 8.280 nan 0.000 0.583 112 P HA -0.056 nan 4.420 nan 0.000 0.241 112 P C 0.472 177.717 177.300 -0.092 0.000 1.191 112 P CA 1.273 64.244 63.100 -0.215 0.000 0.771 112 P CB 0.553 32.111 31.700 -0.237 0.000 0.929 113 T N -6.305 108.268 114.554 0.032 0.000 3.051 113 T HA 0.161 4.518 4.350 0.012 0.000 0.254 113 T C 0.239 175.061 174.700 0.203 0.000 0.916 113 T CA -0.234 61.948 62.100 0.136 0.000 0.894 113 T CB 0.034 68.971 68.868 0.114 0.000 1.251 113 T HN -0.141 nan 8.240 nan 0.000 0.517 114 D N 0.791 121.410 120.400 0.364 0.000 2.340 114 D HA 0.651 5.298 4.640 0.012 0.000 0.243 114 D C -0.714 175.608 176.300 0.036 0.000 0.988 114 D CA -0.606 53.451 54.000 0.094 0.000 0.959 114 D CB 2.190 42.933 40.800 -0.095 0.000 1.226 114 D HN 0.334 nan 8.370 nan 0.000 0.509 115 I N 0.873 121.437 120.570 -0.011 0.000 2.500 115 I HA 0.260 4.437 4.170 0.012 0.000 0.286 115 I C -0.928 175.135 176.117 -0.090 0.000 1.063 115 I CA -0.807 60.476 61.300 -0.029 0.000 1.062 115 I CB 2.123 40.131 38.000 0.014 0.000 1.223 115 I HN -0.094 nan 8.210 nan 0.000 0.435 116 V N 4.929 124.755 119.914 -0.146 0.000 2.604 116 V HA 0.442 4.569 4.120 0.012 0.000 0.305 116 V C -0.540 175.363 176.094 -0.319 0.000 1.043 116 V CA -0.532 61.627 62.300 -0.236 0.000 0.888 116 V CB 2.181 33.888 31.823 -0.193 0.000 0.995 116 V HN 0.784 nan 8.190 nan 0.000 0.429 117 C N 4.907 123.851 119.300 -0.593 0.000 2.345 117 C HA 0.717 5.184 4.460 0.012 0.000 0.323 117 C C 0.289 175.022 174.990 -0.428 0.000 1.276 117 C CA -0.895 57.763 59.018 -0.601 0.000 1.543 117 C CB 0.774 27.862 27.740 -1.085 0.000 2.211 117 C HN 0.897 nan 8.230 nan 0.000 0.493 118 R N 1.811 122.201 120.500 -0.182 0.000 2.778 118 R HA 0.411 4.758 4.340 0.012 0.000 0.277 118 R C 0.468 176.781 176.300 0.021 0.000 0.977 118 R CA -0.695 55.370 56.100 -0.058 0.000 0.950 118 R CB 1.720 32.022 30.300 0.003 0.000 1.165 118 R HN 0.614 nan 8.270 nan 0.000 0.474 119 K N 0.353 120.790 120.400 0.061 0.000 2.314 119 K HA 0.029 4.356 4.320 0.012 0.000 0.198 119 K C 0.920 177.569 176.600 0.083 0.000 1.045 119 K CA 0.477 56.817 56.287 0.088 0.000 0.988 119 K CB 0.425 32.983 32.500 0.096 0.000 0.783 119 K HN 0.625 nan 8.250 nan 0.000 0.484 120 S N 1.172 116.917 115.700 0.075 0.000 2.646 120 S HA 0.038 4.515 4.470 0.012 0.000 0.273 120 S C 0.610 175.260 174.600 0.083 0.000 1.168 120 S CA -0.388 57.858 58.200 0.076 0.000 1.013 120 S CB 0.836 64.083 63.200 0.079 0.000 1.098 120 S HN 0.236 nan 8.310 nan 0.000 0.544 121 D N -1.320 119.126 120.400 0.077 0.000 2.424 121 D HA 0.033 4.680 4.640 0.012 0.000 0.220 121 D C -0.140 176.169 176.300 0.014 0.000 1.150 121 D CA -0.456 53.569 54.000 0.042 0.000 0.831 121 D CB -0.609 40.211 40.800 0.033 0.000 0.981 121 D HN 0.553 nan 8.370 nan 0.000 0.500 122 Y N 1.402 121.669 120.300 -0.056 0.000 2.425 122 Y HA 0.347 4.903 4.550 0.010 0.000 0.331 122 Y C -0.320 175.522 175.900 -0.097 0.000 1.157 122 Y CA -0.051 58.007 58.100 -0.070 0.000 1.372 122 Y CB 0.479 38.910 38.460 -0.049 0.000 1.253 122 Y HN -0.096 nan 8.280 nan 0.000 0.536 123 I N 6.744 126.830 120.570 -0.806 0.000 2.545 123 I HA 0.435 4.612 4.170 0.012 0.000 0.292 123 I C -0.778 174.914 176.117 -0.709 0.000 1.040 123 I CA -0.685 60.254 61.300 -0.602 0.000 1.068 123 I CB 1.393 39.132 38.000 -0.434 0.000 1.251 123 I HN 0.842 nan 8.210 nan 0.000 0.424 124 C N 1.698 120.764 119.300 -0.390 0.000 3.323 124 C HA 0.468 4.934 4.460 0.012 0.000 0.324 124 C C 1.559 176.478 174.990 -0.117 0.000 1.428 124 C CA -0.218 58.662 59.018 -0.230 0.000 1.368 124 C CB 1.230 28.910 27.740 -0.101 0.000 1.731 124 C HN 0.851 nan 8.230 nan 0.000 0.455 125 S N 0.108 115.779 115.700 -0.047 0.000 2.500 125 S HA -0.107 4.370 4.470 0.012 0.000 0.239 125 S C 1.333 175.944 174.600 0.019 0.000 0.989 125 S CA 1.021 59.225 58.200 0.006 0.000 0.951 125 S CB -0.622 62.623 63.200 0.074 0.000 0.759 125 S HN 0.860 nan 8.310 nan 0.000 0.523 126 R N 0.718 121.187 120.500 -0.052 0.000 2.254 126 R HA 0.162 4.509 4.340 0.012 0.000 0.195 126 R C 0.048 176.296 176.300 -0.086 0.000 0.957 126 R CA 0.418 56.459 56.100 -0.098 0.000 1.024 126 R CB -0.184 29.962 30.300 -0.258 0.000 0.952 126 R HN 0.259 nan 8.270 nan 0.000 0.484 127 T N 2.454 116.957 114.554 -0.085 0.000 2.799 127 T HA 0.150 4.507 4.350 0.012 0.000 0.296 127 T C -0.111 174.546 174.700 -0.071 0.000 0.947 127 T CA 0.021 62.067 62.100 -0.089 0.000 1.141 127 T CB 0.617 69.427 68.868 -0.096 0.000 0.891 127 T HN -0.032 nan 8.240 nan 0.000 0.533 131 R N 0.463 121.063 120.500 0.166 0.000 3.516 131 R HA -0.141 4.206 4.340 0.012 0.000 0.271 131 R C 0.301 176.740 176.300 0.232 0.000 1.098 131 R CA 0.766 56.995 56.100 0.216 0.000 0.732 131 R CB -1.760 28.698 30.300 0.264 0.000 1.152 131 R HN 0.938 nan 8.270 nan 0.000 0.455 132 A N 1.179 124.083 122.820 0.141 0.000 2.466 132 A HA 0.089 4.416 4.320 0.012 0.000 0.238 132 A C 1.327 178.986 177.584 0.126 0.000 1.074 132 A CA 0.297 52.400 52.037 0.110 0.000 0.774 132 A CB 0.242 19.304 19.000 0.103 0.000 1.015 132 A HN 0.412 nan 8.150 nan 0.000 0.498 133 D N 0.035 120.500 120.400 0.107 0.000 2.348 133 D HA 0.057 4.703 4.640 0.012 0.000 0.211 133 D C 0.170 176.542 176.300 0.119 0.000 0.998 133 D CA 0.956 55.018 54.000 0.105 0.000 0.873 133 D CB 0.081 40.926 40.800 0.075 0.000 0.925 133 D HN 0.493 nan 8.370 nan 0.000 0.524 134 K N -0.472 120.019 120.400 0.152 0.000 2.469 134 K HA 0.741 5.068 4.320 0.012 0.000 0.254 134 K C -1.084 175.685 176.600 0.282 0.000 0.939 134 K CA -0.936 55.455 56.287 0.174 0.000 0.812 134 K CB 2.888 35.449 32.500 0.102 0.000 1.301 134 K HN 0.034 nan 8.250 nan 0.000 0.433 135 A N 0.611 123.602 122.820 0.286 0.000 2.392 135 A HA 0.757 5.083 4.320 0.012 0.000 0.283 135 A C 0.833 178.609 177.584 0.320 0.000 1.197 135 A CA 0.020 52.284 52.037 0.378 0.000 0.895 135 A CB 0.805 19.996 19.000 0.318 0.000 1.400 135 A HN 0.764 nan 8.150 nan 0.000 0.461 136 A N -0.663 122.366 122.820 0.349 0.000 1.917 136 A HA -0.117 4.210 4.320 0.012 0.000 0.219 136 A C 1.890 179.572 177.584 0.164 0.000 1.182 136 A CA 2.313 54.474 52.037 0.207 0.000 0.633 136 A CB -0.997 18.150 19.000 0.245 0.000 0.819 136 A HN 1.444 nan 8.150 nan 0.000 0.448 137 F N 1.371 121.373 119.950 0.087 0.000 2.184 137 F HA -0.230 4.303 4.527 0.010 0.000 0.301 137 F C 1.290 177.105 175.800 0.026 0.000 1.076 137 F CA 2.237 60.266 58.000 0.048 0.000 1.295 137 F CB -0.039 38.988 39.000 0.044 0.000 1.026 137 F HN 0.317 nan 8.300 nan 0.000 0.494 138 D N 0.513 120.913 120.400 -0.001 0.000 2.350 138 D HA 0.094 4.741 4.640 0.012 0.000 0.213 138 D C 0.827 177.053 176.300 -0.123 0.000 1.031 138 D CA 0.131 54.068 54.000 -0.105 0.000 0.861 138 D CB 0.098 40.935 40.800 0.062 0.000 0.926 138 D HN 0.248 nan 8.370 nan 0.000 0.520 139 L N 1.393 122.543 121.223 -0.122 0.000 2.467 139 L HA 0.024 4.371 4.340 0.012 0.000 0.270 139 L C 0.781 177.578 176.870 -0.122 0.000 1.205 139 L CA -0.393 54.364 54.840 -0.139 0.000 0.828 139 L CB 0.241 42.199 42.059 -0.167 0.000 1.101 139 L HN -0.147 nan 8.230 nan 0.000 0.479 140 D N 0.954 121.294 120.400 -0.101 0.000 2.533 140 D HA -0.096 4.551 4.640 0.012 0.000 0.236 140 D C 1.195 177.457 176.300 -0.063 0.000 1.137 140 D CA 0.264 54.225 54.000 -0.065 0.000 0.867 140 D CB 0.840 41.621 40.800 -0.031 0.000 1.170 140 D HN 0.618 nan 8.370 nan 0.000 0.474 141 E N 2.470 122.636 120.200 -0.057 0.000 2.153 141 E HA -0.278 4.079 4.350 0.012 0.000 0.194 141 E C 1.100 177.680 176.600 -0.033 0.000 0.988 141 E CA 0.936 57.306 56.400 -0.050 0.000 0.811 141 E CB -0.186 29.486 29.700 -0.048 0.000 0.746 141 E HN 0.366 nan 8.360 nan 0.000 0.466 142 N N 0.395 119.081 118.700 -0.023 0.000 2.244 142 N HA -0.091 4.656 4.740 0.012 0.000 0.183 142 N C 1.584 177.086 175.510 -0.014 0.000 1.016 142 N CA 0.748 53.790 53.050 -0.013 0.000 0.866 142 N CB -0.175 38.311 38.487 -0.002 0.000 0.980 142 N HN 0.179 nan 8.380 nan 0.000 0.430 143 L N 0.134 121.344 121.223 -0.022 0.000 2.005 143 L HA -0.071 4.276 4.340 0.012 0.000 0.207 143 L C 1.856 178.707 176.870 -0.032 0.000 1.072 143 L CA 1.185 56.006 54.840 -0.032 0.000 0.744 143 L CB -0.467 41.554 42.059 -0.063 0.000 0.895 143 L HN -0.065 nan 8.230 nan 0.000 0.433 144 V N -0.197 119.694 119.914 -0.038 0.000 2.392 144 V HA -0.311 3.816 4.120 0.012 0.000 0.249 144 V C 2.685 178.771 176.094 -0.013 0.000 1.059 144 V CA 2.040 64.325 62.300 -0.026 0.000 1.051 144 V CB -0.766 31.039 31.823 -0.031 0.000 0.658 144 V HN 0.438 nan 8.190 nan 0.000 0.455 145 R N -0.085 120.406 120.500 -0.015 0.000 2.073 145 R HA -0.162 4.185 4.340 0.012 0.000 0.234 145 R C 2.141 178.437 176.300 -0.006 0.000 1.134 145 R CA 1.828 57.922 56.100 -0.009 0.000 0.952 145 R CB -0.435 29.859 30.300 -0.011 0.000 0.850 145 R HN 0.526 nan 8.270 nan 0.000 0.433 146 D N 0.610 121.006 120.400 -0.007 0.000 2.117 146 D HA -0.124 4.523 4.640 0.012 0.000 0.198 146 D C 1.990 178.289 176.300 -0.002 0.000 0.982 146 D CA 1.037 55.034 54.000 -0.005 0.000 0.828 146 D CB -0.104 40.693 40.800 -0.005 0.000 0.967 146 D HN 0.193 nan 8.370 nan 0.000 0.464 147 L N 0.352 121.574 121.223 -0.001 0.000 2.083 147 L HA -0.096 4.251 4.340 0.012 0.000 0.209 147 L C 2.489 179.372 176.870 0.021 0.000 1.083 147 L CA 0.972 55.819 54.840 0.011 0.000 0.752 147 L CB -0.252 41.813 42.059 0.011 0.000 0.899 147 L HN -0.091 nan 8.230 nan 0.000 0.433 148 R N 0.205 120.714 120.500 0.015 0.000 2.237 148 R HA -0.099 4.248 4.340 0.012 0.000 0.219 148 R C 1.620 177.920 176.300 -0.001 0.000 1.080 148 R CA 0.765 56.876 56.100 0.018 0.000 0.995 148 R CB -0.035 30.273 30.300 0.015 0.000 0.875 148 R HN 0.342 nan 8.270 nan 0.000 0.462 149 K N -0.500 119.896 120.400 -0.006 0.000 2.417 149 K HA 0.110 4.437 4.320 0.012 0.000 0.196 149 K C 0.667 177.252 176.600 -0.025 0.000 1.023 149 K CA 0.477 56.754 56.287 -0.017 0.000 1.122 149 K CB 0.966 33.459 32.500 -0.013 0.000 0.850 149 K HN 0.284 nan 8.250 nan 0.000 0.521 150 G N 2.466 111.254 108.800 -0.019 0.000 2.153 150 G HA2 -0.322 3.645 3.960 0.012 0.000 0.252 150 G HA3 -0.322 3.645 3.960 0.012 0.000 0.252 150 G C -0.094 174.801 174.900 -0.008 0.000 0.994 150 G CA 0.110 45.197 45.100 -0.022 0.000 0.698 150 G HN 0.292 nan 8.290 nan 0.000 0.521 151 R N 0.179 120.677 120.500 -0.004 0.000 2.707 151 R HA 0.431 4.778 4.340 0.012 0.000 0.270 151 R C 0.394 176.695 176.300 0.003 0.000 1.083 151 R CA -0.438 55.660 56.100 -0.002 0.000 1.182 151 R CB 0.396 30.694 30.300 -0.003 0.000 1.084 151 R HN 0.401 nan 8.270 nan 0.000 0.528 152 E N 0.839 121.039 120.200 0.001 0.000 2.415 152 E HA 0.061 4.418 4.350 0.012 0.000 0.262 152 E C -0.860 175.740 176.600 0.000 0.000 1.038 152 E CA 0.031 56.433 56.400 0.002 0.000 0.921 152 E CB 0.381 30.081 29.700 -0.001 0.000 0.950 152 E HN 0.155 nan 8.360 nan 0.000 0.438 153 L N 2.148 123.371 121.223 0.000 0.000 2.385 153 L HA 0.412 4.759 4.340 0.012 0.000 0.273 153 L C -1.437 175.426 176.870 -0.011 0.000 0.990 153 L CA -0.621 54.215 54.840 -0.006 0.000 0.821 153 L CB 1.362 43.419 42.059 -0.003 0.000 1.279 153 L HN 0.201 nan 8.230 nan 0.000 0.412 154 K N 4.604 124.993 120.400 -0.018 0.000 2.265 154 K HA 0.577 4.904 4.320 0.012 0.000 0.267 154 K C -1.360 175.222 176.600 -0.031 0.000 0.994 154 K CA -0.521 55.751 56.287 -0.025 0.000 0.860 154 K CB 2.076 34.564 32.500 -0.020 0.000 1.099 154 K HN 0.461 nan 8.250 nan 0.000 0.448 155 V N 2.839 122.737 119.914 -0.027 0.000 2.378 155 V HA 0.248 4.375 4.120 0.012 0.000 0.288 155 V C 0.033 176.119 176.094 -0.014 0.000 1.016 155 V CA -0.807 61.486 62.300 -0.013 0.000 0.840 155 V CB 1.479 33.318 31.823 0.027 0.000 0.994 155 V HN 0.668 nan 8.190 nan 0.000 0.431 156 E N 5.028 125.221 120.200 -0.012 0.000 2.166 156 E HA 0.619 4.976 4.350 0.012 0.000 0.275 156 E C -1.293 175.330 176.600 0.038 0.000 0.941 156 E CA -0.660 55.741 56.400 0.002 0.000 0.784 156 E CB 1.523 31.221 29.700 -0.004 0.000 1.115 156 E HN 0.656 nan 8.360 nan 0.000 0.399 157 I N 5.862 126.479 120.570 0.078 0.000 2.378 157 I HA 0.367 4.543 4.170 0.012 0.000 0.291 157 I C -0.438 175.731 176.117 0.085 0.000 0.992 157 I CA -0.716 60.638 61.300 0.091 0.000 1.154 157 I CB 1.356 39.432 38.000 0.127 0.000 1.315 157 I HN 0.446 nan 8.210 nan 0.000 0.448 158 I N 6.797 127.404 120.570 0.061 0.000 2.436 158 I HA 0.448 4.625 4.170 0.012 0.000 0.289 158 I C -0.763 175.390 176.117 0.060 0.000 1.010 158 I CA -0.848 60.489 61.300 0.062 0.000 1.098 158 I CB 2.039 40.067 38.000 0.047 0.000 1.266 158 I HN 0.167 nan 8.210 nan 0.000 0.434 159 V N 5.045 125.011 119.914 0.087 0.000 2.487 159 V HA 0.406 4.533 4.120 0.012 0.000 0.298 159 V C -0.346 175.875 176.094 0.213 0.000 1.028 159 V CA -0.642 61.726 62.300 0.113 0.000 0.860 159 V CB 1.832 33.695 31.823 0.067 0.000 0.991 159 V HN 0.742 nan 8.190 nan 0.000 0.427 160 E N 4.149 124.452 120.200 0.172 0.000 2.158 160 E HA 0.682 5.039 4.350 0.012 0.000 0.271 160 E C -1.635 175.072 176.600 0.178 0.000 0.911 160 E CA -0.542 55.926 56.400 0.114 0.000 0.767 160 E CB 1.567 31.284 29.700 0.028 0.000 1.120 160 E HN 0.727 nan 8.360 nan 0.000 0.405 161 Y N 0.795 121.080 120.300 -0.024 0.000 2.655 161 Y HA 0.526 5.083 4.550 0.010 0.000 0.336 161 Y C -0.814 175.061 175.900 -0.041 0.000 1.154 161 Y CA -1.343 56.737 58.100 -0.032 0.000 1.055 161 Y CB 0.920 39.346 38.460 -0.057 0.000 1.295 161 Y HN 0.175 nan 8.280 nan 0.000 0.465 162 E N 0.862 121.090 120.200 0.046 0.000 2.259 162 E HA 0.220 4.577 4.350 0.012 0.000 0.281 162 E C 0.660 177.281 176.600 0.036 0.000 1.027 162 E CA 0.356 56.740 56.400 -0.026 0.000 0.838 162 E CB 1.750 31.473 29.700 0.038 0.000 1.066 162 E HN 1.021 nan 8.360 nan 0.000 0.401 163 G N 3.694 112.416 108.800 -0.130 0.000 2.440 163 G HA2 -0.169 3.798 3.960 0.012 0.000 0.218 163 G HA3 -0.169 3.798 3.960 0.012 0.000 0.218 163 G C 0.538 175.382 174.900 -0.092 0.000 1.154 163 G CA 0.714 45.732 45.100 -0.137 0.000 0.767 163 G HN 0.469 nan 8.290 nan 0.000 0.552 164 H N 0.380 119.528 119.070 0.130 0.000 2.517 164 H HA 0.444 5.006 4.556 0.011 0.000 0.317 164 H C 0.033 175.490 175.328 0.215 0.000 1.080 164 H CA -0.316 55.827 56.048 0.158 0.000 1.301 164 H CB 1.161 30.976 29.762 0.088 0.000 1.425 164 H HN 0.568 nan 8.280 nan 0.000 0.471 165 H N 0.000 119.160 119.070 0.150 0.000 2.539 165 H HA 0.000 4.562 4.556 0.011 0.000 0.296 165 H CA 0.000 56.098 56.048 0.084 0.000 1.023 165 H CB 0.000 29.799 29.762 0.061 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496