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 1vha_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX KNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.664 174.600 0.107 0.000 1.055 0 S CA 0.000 58.254 58.200 0.090 0.000 1.107 0 S CB 0.000 63.278 63.200 0.131 0.000 0.593 1 L N 2.010 123.289 121.223 0.092 0.000 2.556 1 L HA 0.595 4.935 4.340 0.000 0.000 0.226 1 L C 0.547 177.497 176.870 0.133 0.000 1.089 1 L CA 0.226 55.119 54.840 0.088 0.000 0.864 1 L CB 0.219 42.307 42.059 0.049 0.000 1.067 1 L HN 0.733 nan 8.230 nan 0.000 0.477 2 I N 0.135 120.780 120.570 0.125 0.000 2.656 2 I HA 0.454 4.624 4.170 0.000 0.000 0.292 2 I C -1.330 174.827 176.117 0.067 0.000 1.144 2 I CA -0.580 60.781 61.300 0.103 0.000 1.038 2 I CB 1.844 39.881 38.000 0.062 0.000 1.244 2 I HN -0.038 nan 8.210 nan 0.000 0.420 3 R N 7.053 127.560 120.500 0.012 0.000 2.686 3 R HA 0.591 4.931 4.340 0.000 0.000 0.286 3 R C -1.288 174.976 176.300 -0.059 0.000 0.969 3 R CA -0.720 55.339 56.100 -0.068 0.000 0.898 3 R CB 2.424 32.572 30.300 -0.254 0.000 1.183 3 R HN 0.688 nan 8.270 nan 0.000 0.456 4 I N 0.589 121.136 120.570 -0.039 0.000 2.493 4 I HA 0.712 4.882 4.170 0.000 0.000 0.298 4 I C -0.323 175.787 176.117 -0.012 0.000 0.998 4 I CA -0.392 60.899 61.300 -0.014 0.000 1.137 4 I CB 2.027 40.030 38.000 0.005 0.000 1.310 4 I HN 0.668 nan 8.210 nan 0.000 0.445 5 G N 4.987 113.794 108.800 0.011 0.000 2.696 5 G HA2 0.378 4.338 3.960 0.000 0.000 0.295 5 G HA3 0.378 4.338 3.960 0.000 0.000 0.295 5 G C -2.109 172.847 174.900 0.093 0.000 1.398 5 G CA -0.320 44.800 45.100 0.034 0.000 0.920 5 G HN 0.689 nan 8.290 nan 0.000 0.492 6 H N -0.110 118.965 119.070 0.009 0.000 2.637 6 H HA 0.763 5.319 4.556 0.000 0.000 0.363 6 H C -0.726 174.633 175.328 0.052 0.000 1.131 6 H CA -0.275 55.791 56.048 0.030 0.000 1.183 6 H CB 2.133 31.911 29.762 0.025 0.000 1.637 6 H HN 0.896 nan 8.280 nan 0.000 0.531 7 G N 2.812 111.252 108.800 -0.599 0.000 2.620 7 G HA2 0.467 4.427 3.960 0.000 0.000 0.301 7 G HA3 0.467 4.427 3.960 0.000 0.000 0.301 7 G C -2.314 172.415 174.900 -0.285 0.000 1.347 7 G CA -0.564 44.371 45.100 -0.273 0.000 0.971 7 G HN 0.387 nan 8.290 nan 0.000 0.488 8 F N 1.166 121.037 119.950 -0.132 0.000 2.581 8 F HA 0.713 5.240 4.527 0.000 0.000 0.311 8 F C -1.570 174.245 175.800 0.026 0.000 1.113 8 F CA -1.008 56.980 58.000 -0.021 0.000 0.935 8 F CB 2.774 41.848 39.000 0.123 0.000 1.232 8 F HN 0.518 nan 8.300 nan 0.000 0.445 9 D N 3.333 123.288 120.400 -0.741 0.000 2.753 9 D HA 0.721 5.361 4.640 0.000 0.000 0.224 9 D C -1.890 174.035 176.300 -0.625 0.000 1.213 9 D CA -0.218 53.479 54.000 -0.505 0.000 0.833 9 D CB 2.679 43.395 40.800 -0.140 0.000 1.607 9 D HN 0.373 nan 8.370 nan 0.000 0.463 10 V N 1.816 121.501 119.914 -0.382 0.000 2.925 10 V HA 0.536 4.656 4.120 0.000 0.000 0.311 10 V C -1.175 174.825 176.094 -0.156 0.000 1.104 10 V CA -0.775 61.365 62.300 -0.266 0.000 0.954 10 V CB 1.996 33.648 31.823 -0.285 0.000 1.022 10 V HN 0.710 nan 8.190 nan 0.000 0.427 11 H N 2.450 121.384 119.070 -0.227 0.000 2.823 11 H HA 0.779 5.335 4.556 0.000 0.000 0.332 11 H C -0.304 174.825 175.328 -0.332 0.000 0.980 11 H CA 0.112 56.036 56.048 -0.208 0.000 1.286 11 H CB 1.388 31.111 29.762 -0.064 0.000 1.541 11 H HN 0.963 nan 8.280 nan 0.000 0.521 12 A N 4.739 127.057 122.820 -0.837 0.000 2.331 12 A HA 0.453 4.773 4.320 0.000 0.000 0.283 12 A C -0.813 176.368 177.584 -0.671 0.000 1.142 12 A CA -0.517 51.077 52.037 -0.737 0.000 0.812 12 A CB -0.085 18.602 19.000 -0.520 0.000 1.074 12 A HN 0.541 nan 8.150 nan 0.000 0.497 13 F N 1.122 120.895 119.950 -0.294 0.000 2.471 13 F HA 0.492 5.019 4.527 0.000 0.000 0.353 13 F C 1.169 176.943 175.800 -0.044 0.000 1.113 13 F CA -0.067 57.846 58.000 -0.145 0.000 1.262 13 F CB 0.873 39.850 39.000 -0.038 0.000 1.146 13 F HN 0.632 nan 8.300 nan 0.000 0.578 14 G N 2.549 111.500 108.800 0.251 0.000 2.739 14 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 14 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 14 G C -1.510 173.446 174.900 0.093 0.000 1.444 14 G CA -0.857 44.309 45.100 0.110 0.000 1.144 14 G HN 0.461 nan 8.290 nan 0.000 0.550 15 E N 1.721 121.878 120.200 -0.072 0.000 2.235 15 E HA 0.578 4.928 4.350 0.000 0.000 0.265 15 E C -1.277 175.307 176.600 -0.027 0.000 0.940 15 E CA -0.777 55.620 56.400 -0.006 0.000 0.819 15 E CB 2.326 32.025 29.700 -0.002 0.000 1.206 15 E HN 0.335 nan 8.360 nan 0.000 0.409 16 D N 0.145 120.591 120.400 0.077 0.000 2.228 16 D HA 0.474 5.114 4.640 0.000 0.000 0.247 16 D C -0.389 175.969 176.300 0.096 0.000 0.995 16 D CA -0.594 53.475 54.000 0.117 0.000 0.903 16 D CB 1.600 42.486 40.800 0.143 0.000 1.205 16 D HN 0.309 nan 8.370 nan 0.000 0.459 17 R N 1.788 122.369 120.500 0.135 0.000 2.512 17 R HA 0.312 4.652 4.340 0.000 0.000 0.291 17 R C -3.123 173.247 176.300 0.117 0.000 1.097 17 R CA -1.758 54.408 56.100 0.111 0.000 0.940 17 R CB 1.706 32.073 30.300 0.112 0.000 1.198 17 R HN 0.248 nan 8.270 nan 0.000 0.429 18 P HA 0.232 nan 4.420 nan 0.000 0.275 18 P C -0.830 176.492 177.300 0.038 0.000 1.227 18 P CA -0.238 62.898 63.100 0.060 0.000 0.781 18 P CB 1.417 33.141 31.700 0.039 0.000 0.906 19 L N 2.254 123.500 121.223 0.038 0.000 2.341 19 L HA 0.574 4.914 4.340 0.000 0.000 0.254 19 L C 0.077 176.953 176.870 0.010 0.000 1.040 19 L CA -1.185 53.658 54.840 0.006 0.000 0.837 19 L CB 2.046 44.094 42.059 -0.018 0.000 1.425 19 L HN 0.218 nan 8.230 nan 0.000 0.414 20 I N 2.828 123.396 120.570 -0.003 0.000 2.382 20 I HA 0.404 4.574 4.170 0.000 0.000 0.285 20 I C -0.988 175.128 176.117 -0.002 0.000 1.007 20 I CA -0.395 60.905 61.300 0.001 0.000 1.142 20 I CB 1.564 39.562 38.000 -0.003 0.000 1.289 20 I HN 0.208 nan 8.210 nan 0.000 0.453 21 I N 4.814 125.388 120.570 0.006 0.000 2.466 21 I HA 0.335 4.505 4.170 0.000 0.000 0.289 21 I C 0.947 177.068 176.117 0.008 0.000 1.026 21 I CA -0.525 60.779 61.300 0.006 0.000 1.078 21 I CB 1.300 39.310 38.000 0.016 0.000 1.249 21 I HN 0.840 nan 8.210 nan 0.000 0.429 22 G N 4.495 113.298 108.800 0.004 0.000 2.305 22 G HA2 -0.115 3.845 3.960 0.000 0.000 0.287 22 G HA3 -0.115 3.845 3.960 0.000 0.000 0.287 22 G C 1.056 175.959 174.900 0.004 0.000 1.036 22 G CA 0.856 45.958 45.100 0.005 0.000 0.887 22 G HN 1.714 nan 8.290 nan 0.000 0.505 23 G N -3.249 105.553 108.800 0.003 0.000 2.166 23 G HA2 -0.021 3.939 3.960 0.000 0.000 0.260 23 G HA3 -0.021 3.939 3.960 0.000 0.000 0.260 23 G C 0.368 175.271 174.900 0.005 0.000 0.986 23 G CA 0.826 45.927 45.100 0.003 0.000 0.683 23 G HN 1.734 nan 8.290 nan 0.000 0.527 24 V N 0.067 119.985 119.914 0.007 0.000 2.628 24 V HA 0.501 4.621 4.120 0.000 0.000 0.306 24 V C 0.193 176.295 176.094 0.013 0.000 1.045 24 V CA -1.097 61.209 62.300 0.010 0.000 0.905 24 V CB 1.947 33.777 31.823 0.012 0.000 0.997 24 V HN 0.354 nan 8.190 nan 0.000 0.436 25 E N 2.726 122.935 120.200 0.014 0.000 2.229 25 E HA 0.547 4.897 4.350 0.000 0.000 0.283 25 E C -0.792 175.824 176.600 0.027 0.000 1.030 25 E CA -0.350 56.061 56.400 0.019 0.000 0.836 25 E CB 1.870 31.580 29.700 0.016 0.000 1.068 25 E HN 0.606 nan 8.360 nan 0.000 0.401 26 V N 0.487 120.424 119.914 0.039 0.000 2.888 26 V HA 0.579 4.699 4.120 0.000 0.000 0.309 26 V C -2.719 173.421 176.094 0.076 0.000 1.114 26 V CA -2.701 59.630 62.300 0.052 0.000 0.940 26 V CB 1.868 33.727 31.823 0.059 0.000 1.021 26 V HN 0.498 nan 8.190 nan 0.000 0.426 27 P HA 0.310 nan 4.420 nan 0.000 0.280 27 P C -1.709 175.680 177.300 0.148 0.000 1.244 27 P CA -0.006 63.152 63.100 0.096 0.000 0.784 27 P CB 0.970 32.707 31.700 0.061 0.000 0.913 28 Y N 2.698 123.021 120.300 0.038 0.000 2.335 28 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 28 Y C -0.341 175.602 175.900 0.072 0.000 0.977 28 Y CA -0.746 57.380 58.100 0.043 0.000 1.114 28 Y CB 1.262 39.733 38.460 0.017 0.000 1.182 28 Y HN 0.449 nan 8.280 nan 0.000 0.463 29 H N 3.178 121.980 119.070 -0.447 0.000 2.458 29 H HA 0.526 5.082 4.556 0.000 0.000 0.330 29 H C -0.972 174.134 175.328 -0.369 0.000 1.111 29 H CA -0.217 55.657 56.048 -0.290 0.000 1.245 29 H CB 1.280 30.902 29.762 -0.234 0.000 1.456 29 H HN 0.701 nan 8.280 nan 0.000 0.488 30 T N 3.977 118.108 114.554 -0.703 0.000 2.823 30 T HA 0.589 4.939 4.350 0.000 0.000 0.279 30 T C -0.007 174.374 174.700 -0.533 0.000 0.998 30 T CA 0.154 62.013 62.100 -0.402 0.000 0.994 30 T CB 1.198 70.003 68.868 -0.104 0.000 0.960 30 T HN 1.089 nan 8.240 nan 0.000 0.448 31 G N 2.310 110.975 108.800 -0.225 0.000 2.660 31 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 31 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 31 G C -0.549 174.384 174.900 0.055 0.000 1.345 31 G CA -0.833 44.225 45.100 -0.070 0.000 0.877 31 G HN 0.779 nan 8.290 nan 0.000 0.549 32 F N 0.767 120.723 119.950 0.010 0.000 2.608 32 F HA 0.466 4.993 4.527 0.000 0.000 0.380 32 F C 1.386 177.275 175.800 0.149 0.000 1.083 32 F CA -0.071 57.948 58.000 0.031 0.000 1.266 32 F CB 0.215 39.184 39.000 -0.050 0.000 1.076 32 F HN 0.410 nan 8.300 nan 0.000 0.574 33 I N 7.173 127.370 120.570 -0.622 0.000 2.421 33 I HA 0.170 4.340 4.170 0.000 0.000 0.291 33 I C 0.528 176.304 176.117 -0.568 0.000 1.089 33 I CA -0.345 60.611 61.300 -0.574 0.000 1.354 33 I CB 0.096 37.726 38.000 -0.617 0.000 1.413 33 I HN 0.705 nan 8.210 nan 0.000 0.513 34 A N 6.331 128.997 122.820 -0.257 0.000 2.477 34 A HA 0.168 4.488 4.320 0.000 0.000 0.246 34 A C 0.481 177.943 177.584 -0.203 0.000 1.078 34 A CA 0.042 52.075 52.037 -0.006 0.000 0.770 34 A CB 0.011 19.091 19.000 0.134 0.000 1.011 34 A HN 0.768 nan 8.150 nan 0.000 0.494 35 H N 0.521 119.662 119.070 0.118 0.000 2.923 35 H HA 0.259 4.815 4.556 0.000 0.000 0.268 35 H C 0.195 175.574 175.328 0.084 0.000 1.148 35 H CA 0.779 56.865 56.048 0.062 0.000 1.146 35 H CB 0.426 30.221 29.762 0.056 0.000 1.607 35 H HN 0.832 nan 8.280 nan 0.000 0.566 36 S N -0.487 115.342 115.700 0.214 0.000 2.752 36 S HA 0.112 4.582 4.470 0.000 0.000 0.284 36 S C 0.155 174.823 174.600 0.112 0.000 1.189 36 S CA -0.586 57.730 58.200 0.194 0.000 0.835 36 S CB 1.735 65.133 63.200 0.331 0.000 1.192 36 S HN 0.036 nan 8.310 nan 0.000 0.506 37 D N -0.337 120.098 120.400 0.059 0.000 2.349 37 D HA 0.242 4.882 4.640 0.000 0.000 0.224 37 D C 1.410 177.609 176.300 -0.169 0.000 1.029 37 D CA 0.735 54.711 54.000 -0.041 0.000 0.879 37 D CB -0.907 39.861 40.800 -0.054 0.000 0.906 37 D HN 1.546 nan 8.370 nan 0.000 0.528 38 G N 0.642 109.347 108.800 -0.158 0.000 2.153 38 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 38 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 38 G C -0.151 174.509 174.900 -0.400 0.000 0.994 38 G CA 0.145 44.991 45.100 -0.424 0.000 0.698 38 G HN 0.513 nan 8.290 nan 0.000 0.521 39 D N 0.935 121.081 120.400 -0.423 0.000 2.398 39 D HA 0.297 4.937 4.640 0.000 0.000 0.250 39 D C 2.055 178.076 176.300 -0.464 0.000 1.287 39 D CA 0.428 54.185 54.000 -0.404 0.000 0.992 39 D CB 0.669 41.248 40.800 -0.369 0.000 1.071 39 D HN 0.544 nan 8.370 nan 0.000 0.514 40 V N 2.860 122.643 119.914 -0.219 0.000 2.515 40 V HA -0.147 3.973 4.120 0.000 0.000 0.250 40 V C 2.140 178.173 176.094 -0.102 0.000 1.058 40 V CA 1.522 63.751 62.300 -0.119 0.000 1.064 40 V CB -0.886 30.894 31.823 -0.073 0.000 0.675 40 V HN 0.429 nan 8.190 nan 0.000 0.461 41 A N 1.104 123.861 122.820 -0.105 0.000 1.858 41 A HA -0.007 4.313 4.320 0.000 0.000 0.216 41 A C 2.259 179.805 177.584 -0.062 0.000 1.190 41 A CA 2.139 54.134 52.037 -0.070 0.000 0.617 41 A CB -0.678 18.287 19.000 -0.058 0.000 0.827 41 A HN 0.564 nan 8.150 nan 0.000 0.443 42 L N -1.462 119.701 121.223 -0.100 0.000 2.156 42 L HA -0.134 4.206 4.340 0.000 0.000 0.208 42 L C 2.604 179.499 176.870 0.041 0.000 1.095 42 L CA 1.009 55.818 54.840 -0.052 0.000 0.770 42 L CB -0.839 41.173 42.059 -0.078 0.000 0.914 42 L HN 0.423 nan 8.230 nan 0.000 0.439 43 H N 0.225 119.275 119.070 -0.032 0.000 2.326 43 H HA -0.023 4.533 4.556 0.000 0.000 0.301 43 H C 2.332 177.634 175.328 -0.043 0.000 1.081 43 H CA 1.225 57.254 56.048 -0.031 0.000 1.334 43 H CB -0.336 29.402 29.762 -0.040 0.000 1.385 43 H HN 0.277 nan 8.280 nan 0.000 0.504 44 A N 1.021 123.881 122.820 0.066 0.000 1.883 44 A HA -0.141 4.179 4.320 0.000 0.000 0.217 44 A C 2.513 180.088 177.584 -0.015 0.000 1.186 44 A CA 1.594 53.626 52.037 -0.009 0.000 0.624 44 A CB -0.896 18.073 19.000 -0.052 0.000 0.822 44 A HN 0.314 nan 8.150 nan 0.000 0.444 45 L N -0.185 121.036 121.223 -0.004 0.000 2.012 45 L HA -0.135 4.205 4.340 0.000 0.000 0.210 45 L C 2.456 179.335 176.870 0.015 0.000 1.073 45 L CA 2.862 57.700 54.840 -0.003 0.000 0.748 45 L CB -1.115 40.943 42.059 -0.003 0.000 0.891 45 L HN 0.378 nan 8.230 nan 0.000 0.431 46 T N -0.541 114.036 114.554 0.039 0.000 2.746 46 T HA -0.172 4.178 4.350 0.000 0.000 0.267 46 T C 1.525 176.238 174.700 0.022 0.000 1.039 46 T CA 1.574 63.700 62.100 0.044 0.000 1.142 46 T CB -0.368 68.542 68.868 0.070 0.000 0.866 46 T HN 0.394 nan 8.240 nan 0.000 0.444 47 D N 1.032 121.442 120.400 0.016 0.000 2.144 47 D HA 0.011 4.651 4.640 0.000 0.000 0.199 47 D C 2.295 178.601 176.300 0.010 0.000 0.984 47 D CA 1.118 55.124 54.000 0.011 0.000 0.834 47 D CB -0.336 40.476 40.800 0.020 0.000 0.955 47 D HN 0.408 nan 8.370 nan 0.000 0.465 48 A N 0.478 123.295 122.820 -0.005 0.000 1.897 48 A HA -0.077 4.243 4.320 0.000 0.000 0.215 48 A C 2.365 179.946 177.584 -0.004 0.000 1.181 48 A CA 0.633 52.666 52.037 -0.005 0.000 0.620 48 A CB -0.549 18.432 19.000 -0.031 0.000 0.821 48 A HN 0.169 nan 8.150 nan 0.000 0.443 49 I N -0.374 120.198 120.570 0.003 0.000 2.226 49 I HA -0.243 3.927 4.170 0.000 0.000 0.245 49 I C 2.315 178.421 176.117 -0.019 0.000 1.100 49 I CA 1.133 62.437 61.300 0.007 0.000 1.374 49 I CB -0.251 37.781 38.000 0.054 0.000 1.057 49 I HN 0.285 nan 8.210 nan 0.000 0.413 50 L N 0.098 121.315 121.223 -0.011 0.000 2.109 50 L HA -0.074 4.266 4.340 0.000 0.000 0.207 50 L C 2.630 179.482 176.870 -0.032 0.000 1.086 50 L CA 1.303 56.129 54.840 -0.025 0.000 0.760 50 L CB -0.982 41.065 42.059 -0.021 0.000 0.910 50 L HN 0.289 nan 8.230 nan 0.000 0.437 51 G N -0.370 108.420 108.800 -0.016 0.000 2.432 51 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 51 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 51 G C 1.754 176.635 174.900 -0.033 0.000 1.135 51 G CA 0.756 45.852 45.100 -0.006 0.000 0.767 51 G HN 0.451 nan 8.290 nan 0.000 0.550 52 A N 0.837 123.619 122.820 -0.063 0.000 1.969 52 A HA 0.419 4.739 4.320 0.000 0.000 0.218 52 A C 2.514 179.980 177.584 -0.196 0.000 1.169 52 A CA 1.851 53.818 52.037 -0.117 0.000 0.635 52 A CB -0.364 18.551 19.000 -0.142 0.000 0.810 52 A HN 0.739 nan 8.150 nan 0.000 0.445 53 A N -1.768 120.931 122.820 -0.201 0.000 2.307 53 A HA 0.528 4.848 4.320 0.000 0.000 0.218 53 A C 1.307 178.853 177.584 -0.064 0.000 1.228 53 A CA 1.010 52.926 52.037 -0.202 0.000 0.857 53 A CB -0.904 17.999 19.000 -0.162 0.000 0.897 53 A HN 1.984 nan 8.150 nan 0.000 0.495 54 A N -1.258 121.531 122.820 -0.051 0.000 2.869 54 A HA -0.153 4.168 4.320 0.000 0.000 0.280 54 A C 0.676 178.252 177.584 -0.013 0.000 1.458 54 A CA 1.107 53.132 52.037 -0.020 0.000 0.776 54 A CB -2.348 16.648 19.000 -0.006 0.000 1.028 54 A HN 0.632 nan 8.150 nan 0.000 0.547 55 L N -1.295 119.916 121.223 -0.021 0.000 2.653 55 L HA 0.436 4.776 4.340 0.000 0.000 0.231 55 L C 1.825 178.682 176.870 -0.022 0.000 1.153 55 L CA 0.625 55.452 54.840 -0.021 0.000 0.933 55 L CB -0.347 41.695 42.059 -0.027 0.000 1.175 55 L HN 1.401 nan 8.230 nan 0.000 0.473 56 G N 1.637 110.428 108.800 -0.015 0.000 2.866 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.274 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.274 56 G C -0.421 174.474 174.900 -0.008 0.000 1.413 56 G CA 0.223 45.317 45.100 -0.011 0.000 0.997 56 G HN 0.539 nan 8.290 nan 0.000 0.559 57 D N -1.879 118.511 120.400 -0.016 0.000 2.692 57 D HA 0.556 5.196 4.640 0.000 0.000 0.303 57 D C 1.025 177.303 176.300 -0.036 0.000 1.278 57 D CA -0.089 53.902 54.000 -0.016 0.000 0.852 57 D CB 0.480 41.277 40.800 -0.005 0.000 1.375 57 D HN 0.890 nan 8.370 nan 0.000 0.453 58 I N -0.111 120.433 120.570 -0.043 0.000 2.530 58 I HA 0.009 4.179 4.170 0.000 0.000 0.257 58 I C 1.407 177.480 176.117 -0.073 0.000 1.179 58 I CA 1.377 62.638 61.300 -0.065 0.000 1.440 58 I CB -0.194 37.750 38.000 -0.092 0.000 1.087 58 I HN 0.612 nan 8.210 nan 0.000 0.440 59 G N 0.867 109.632 108.800 -0.058 0.000 3.414 59 G HA2 0.073 4.033 3.960 0.000 0.000 0.258 59 G HA3 0.073 4.033 3.960 0.000 0.000 0.258 59 G C 0.746 175.622 174.900 -0.040 0.000 1.348 59 G CA -0.162 44.910 45.100 -0.047 0.000 1.319 59 G HN 0.435 nan 8.290 nan 0.000 0.555 60 K N -0.546 119.820 120.400 -0.057 0.000 2.585 60 K HA 0.245 4.565 4.320 0.000 0.000 0.210 60 K C 1.418 177.957 176.600 -0.102 0.000 1.294 60 K CA -0.245 56.007 56.287 -0.058 0.000 1.025 60 K CB 0.406 32.876 32.500 -0.050 0.000 1.076 60 K HN 0.192 nan 8.250 nan 0.000 0.613 61 L N 0.049 121.180 121.223 -0.154 0.000 1.982 61 L HA 0.087 4.427 4.340 0.000 0.000 0.206 61 L C 0.245 176.861 176.870 -0.423 0.000 1.078 61 L CA 1.337 55.966 54.840 -0.352 0.000 0.749 61 L CB -0.071 41.724 42.059 -0.440 0.000 0.894 61 L HN 0.013 nan 8.230 nan 0.000 0.436 62 F N 1.688 121.634 119.950 -0.007 0.000 2.307 62 F HA 0.362 4.889 4.527 0.000 0.000 0.369 62 F C -1.273 174.518 175.800 -0.014 0.000 1.076 62 F CA -2.576 55.420 58.000 -0.007 0.000 1.149 62 F CB -0.363 38.636 39.000 -0.002 0.000 1.410 62 F HN 0.058 nan 8.300 nan 0.000 0.481 71 N N 1.853 120.587 118.700 0.057 0.000 2.520 71 N HA -0.038 4.702 4.740 0.000 0.000 0.185 71 N C 1.390 176.965 175.510 0.109 0.000 1.068 71 N CA 1.104 54.223 53.050 0.115 0.000 0.911 71 N CB 0.150 38.695 38.487 0.096 0.000 0.961 71 N HN 0.269 nan 8.380 nan 0.000 0.446 72 A N -0.045 122.816 122.820 0.067 0.000 2.168 72 A HA -0.057 4.263 4.320 0.000 0.000 0.215 72 A C 0.452 178.067 177.584 0.052 0.000 1.152 72 A CA 0.595 52.666 52.037 0.057 0.000 0.716 72 A CB 0.128 19.145 19.000 0.029 0.000 0.794 72 A HN 0.045 nan 8.150 nan 0.000 0.465 73 D N -1.615 118.823 120.400 0.064 0.000 2.505 73 D HA 0.439 5.079 4.640 0.000 0.000 0.250 73 D C 0.548 176.903 176.300 0.092 0.000 1.164 73 D CA -0.204 53.828 54.000 0.054 0.000 0.870 73 D CB 1.489 42.310 40.800 0.035 0.000 1.160 73 D HN -0.064 nan 8.370 nan 0.000 0.549 74 S N 2.633 118.376 115.700 0.072 0.000 2.423 74 S HA -0.084 4.386 4.470 0.000 0.000 0.231 74 S C 1.763 176.414 174.600 0.084 0.000 1.014 74 S CA 0.728 58.987 58.200 0.098 0.000 0.965 74 S CB 0.133 63.301 63.200 -0.053 0.000 0.785 74 S HN 0.504 nan 8.310 nan 0.000 0.495 75 R N 0.677 121.209 120.500 0.052 0.000 2.115 75 R HA 0.008 4.348 4.340 0.000 0.000 0.226 75 R C 2.654 179.007 176.300 0.089 0.000 1.100 75 R CA 1.007 57.138 56.100 0.051 0.000 0.980 75 R CB -0.656 29.660 30.300 0.027 0.000 0.875 75 R HN 0.451 nan 8.270 nan 0.000 0.445 76 G N 1.638 110.503 108.800 0.109 0.000 2.459 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 76 G C 1.449 176.488 174.900 0.231 0.000 1.183 76 G CA 0.522 45.718 45.100 0.160 0.000 0.776 76 G HN 0.115 nan 8.290 nan 0.000 0.552 77 L N -0.285 121.076 121.223 0.230 0.000 2.079 77 L HA -0.050 4.290 4.340 0.000 0.000 0.210 77 L C 2.718 179.653 176.870 0.108 0.000 1.081 77 L CA 0.545 55.497 54.840 0.188 0.000 0.752 77 L CB -0.487 41.680 42.059 0.180 0.000 0.896 77 L HN 0.226 nan 8.230 nan 0.000 0.433 78 L N -0.046 121.244 121.223 0.112 0.000 2.056 78 L HA -0.140 4.200 4.340 0.000 0.000 0.207 78 L C 2.722 179.661 176.870 0.116 0.000 1.078 78 L CA 1.623 56.518 54.840 0.092 0.000 0.749 78 L CB -0.464 41.634 42.059 0.065 0.000 0.901 78 L HN 0.059 nan 8.230 nan 0.000 0.433 79 R N -0.672 119.902 120.500 0.124 0.000 2.115 79 R HA -0.177 4.163 4.340 0.000 0.000 0.230 79 R C 2.147 178.549 176.300 0.170 0.000 1.111 79 R CA 1.217 57.414 56.100 0.162 0.000 0.976 79 R CB -0.244 30.137 30.300 0.136 0.000 0.870 79 R HN 0.389 nan 8.270 nan 0.000 0.445 80 E N 1.176 121.447 120.200 0.118 0.000 2.047 80 E HA -0.130 4.220 4.350 0.000 0.000 0.191 80 E C 1.807 178.400 176.600 -0.011 0.000 0.987 80 E CA 1.695 58.111 56.400 0.028 0.000 0.799 80 E CB -0.210 29.415 29.700 -0.125 0.000 0.752 80 E HN 0.265 nan 8.360 nan 0.000 0.449 81 A N 0.092 122.918 122.820 0.010 0.000 1.883 81 A HA -0.175 4.145 4.320 0.000 0.000 0.217 81 A C 2.335 179.965 177.584 0.076 0.000 1.186 81 A CA 1.620 53.668 52.037 0.017 0.000 0.624 81 A CB -1.148 17.875 19.000 0.039 0.000 0.822 81 A HN 0.507 nan 8.150 nan 0.000 0.444 82 F N 0.110 120.059 119.950 -0.002 0.000 2.186 82 F HA -0.139 4.388 4.527 0.000 0.000 0.299 82 F C 2.392 178.205 175.800 0.021 0.000 1.090 82 F CA 1.769 59.778 58.000 0.015 0.000 1.307 82 F CB -0.097 38.915 39.000 0.021 0.000 1.019 82 F HN 0.186 nan 8.300 nan 0.000 0.489 83 R N 0.292 120.753 120.500 -0.066 0.000 2.080 83 R HA -0.211 4.129 4.340 0.000 0.000 0.236 83 R C 2.283 178.479 176.300 -0.172 0.000 1.137 83 R CA 2.214 58.229 56.100 -0.143 0.000 0.943 83 R CB -0.401 29.889 30.300 -0.016 0.000 0.846 83 R HN 0.418 nan 8.270 nan 0.000 0.431 84 Q N -0.449 119.285 119.800 -0.110 0.000 2.119 84 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 84 Q C 2.149 178.104 176.000 -0.075 0.000 0.972 84 Q CA 1.434 57.185 55.803 -0.086 0.000 0.847 84 Q CB -0.001 28.694 28.738 -0.072 0.000 0.903 84 Q HN 0.259 nan 8.270 nan 0.000 0.433 85 V N 0.508 120.367 119.914 -0.092 0.000 2.453 85 V HA -0.271 3.849 4.120 0.000 0.000 0.247 85 V C 2.198 178.266 176.094 -0.042 0.000 1.048 85 V CA 2.094 64.385 62.300 -0.015 0.000 1.049 85 V CB -0.092 31.728 31.823 -0.006 0.000 0.672 85 V HN 0.338 nan 8.190 nan 0.000 0.457 86 Q N 0.190 119.809 119.800 -0.302 0.000 2.170 86 Q HA -0.225 4.115 4.340 0.000 0.000 0.203 86 Q C 2.058 177.950 176.000 -0.181 0.000 0.976 86 Q CA 2.289 57.878 55.803 -0.358 0.000 0.858 86 Q CB -0.266 28.090 28.738 -0.636 0.000 0.907 86 Q HN 0.752 nan 8.270 nan 0.000 0.433 87 E N -0.264 119.856 120.200 -0.134 0.000 2.204 87 E HA -0.130 4.220 4.350 0.000 0.000 0.194 87 E C 1.099 177.658 176.600 -0.068 0.000 0.989 87 E CA 0.790 57.139 56.400 -0.086 0.000 0.824 87 E CB 0.125 29.788 29.700 -0.063 0.000 0.756 87 E HN 0.306 nan 8.360 nan 0.000 0.477 88 K N -0.334 120.044 120.400 -0.037 0.000 2.458 88 K HA 0.090 4.410 4.320 0.000 0.000 0.194 88 K C 0.548 177.005 176.600 -0.238 0.000 1.024 88 K CA 0.413 56.676 56.287 -0.041 0.000 1.108 88 K CB 0.817 33.401 32.500 0.140 0.000 0.846 88 K HN 0.155 nan 8.250 nan 0.000 0.518 89 G N 1.451 110.120 108.800 -0.219 0.000 2.248 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 89 G C -0.652 173.986 174.900 -0.437 0.000 1.082 89 G CA -0.187 44.734 45.100 -0.298 0.000 0.863 89 G HN 0.296 nan 8.290 nan 0.000 0.495 90 Y N -0.348 119.913 120.300 -0.066 0.000 2.509 90 Y HA 0.688 5.238 4.550 0.000 0.000 0.341 90 Y C 0.609 176.503 175.900 -0.010 0.000 1.038 90 Y CA -0.590 57.493 58.100 -0.028 0.000 1.089 90 Y CB 1.975 40.423 38.460 -0.019 0.000 1.241 90 Y HN 0.369 nan 8.280 nan 0.000 0.468 91 K N 0.574 121.135 120.400 0.269 0.000 2.480 91 K HA 0.646 4.966 4.320 0.000 0.000 0.258 91 K C -1.751 175.020 176.600 0.285 0.000 0.990 91 K CA -1.022 55.445 56.287 0.301 0.000 0.857 91 K CB 1.789 34.413 32.500 0.207 0.000 1.384 91 K HN 0.384 nan 8.250 nan 0.000 0.446 92 I N 2.157 122.892 120.570 0.276 0.000 2.556 92 I HA 0.113 4.283 4.170 0.000 0.000 0.284 92 I C 1.218 177.393 176.117 0.097 0.000 1.114 92 I CA 0.504 61.894 61.300 0.150 0.000 1.418 92 I CB 1.247 39.282 38.000 0.059 0.000 1.394 92 I HN 0.978 nan 8.210 nan 0.000 0.552 93 G N 5.704 114.550 108.800 0.077 0.000 2.557 93 G HA2 0.044 4.004 3.960 0.000 0.000 0.213 93 G HA3 0.044 4.004 3.960 0.000 0.000 0.213 93 G C 0.273 175.195 174.900 0.036 0.000 1.221 93 G CA 0.332 45.466 45.100 0.057 0.000 0.832 93 G HN 0.673 nan 8.290 nan 0.000 0.556 94 N N -1.324 117.393 118.700 0.028 0.000 2.859 94 N HA 0.357 5.097 4.740 0.000 0.000 0.250 94 N C -1.423 174.094 175.510 0.011 0.000 1.341 94 N CA -0.179 52.880 53.050 0.015 0.000 0.881 94 N CB 2.018 40.513 38.487 0.013 0.000 1.516 94 N HN 0.655 nan 8.380 nan 0.000 0.503 95 V N -1.948 117.967 119.914 0.002 0.000 2.876 95 V HA 0.743 4.863 4.120 0.000 0.000 0.312 95 V C -1.283 174.810 176.094 -0.001 0.000 1.085 95 V CA -0.618 61.682 62.300 0.000 0.000 0.945 95 V CB 1.791 33.609 31.823 -0.007 0.000 1.017 95 V HN 0.824 nan 8.190 nan 0.000 0.428 96 D N 2.442 122.843 120.400 0.001 0.000 2.696 96 D HA 0.691 5.331 4.640 0.000 0.000 0.251 96 D C -1.349 174.951 176.300 0.000 0.000 1.188 96 D CA -0.170 53.832 54.000 0.003 0.000 0.876 96 D CB 1.853 42.659 40.800 0.010 0.000 1.334 96 D HN 0.593 nan 8.370 nan 0.000 0.540 97 I N 2.090 122.660 120.570 -0.001 0.000 2.433 97 I HA 0.352 4.522 4.170 0.000 0.000 0.292 97 I C 0.020 176.141 176.117 0.007 0.000 1.001 97 I CA -0.327 60.971 61.300 -0.003 0.000 1.119 97 I CB 2.319 40.313 38.000 -0.010 0.000 1.289 97 I HN 0.218 nan 8.210 nan 0.000 0.438 98 T N 6.764 121.326 114.554 0.014 0.000 2.864 98 T HA 0.574 4.924 4.350 0.000 0.000 0.310 98 T C -0.011 174.705 174.700 0.027 0.000 1.040 98 T CA -0.287 61.828 62.100 0.024 0.000 0.977 98 T CB 0.186 69.076 68.868 0.037 0.000 0.976 98 T HN 0.212 nan 8.240 nan 0.000 0.459 99 I N 3.757 124.338 120.570 0.018 0.000 2.416 99 I HA 0.343 4.513 4.170 0.000 0.000 0.288 99 I C 0.003 176.133 176.117 0.021 0.000 1.051 99 I CA -0.447 60.862 61.300 0.015 0.000 1.375 99 I CB 0.796 38.804 38.000 0.012 0.000 1.407 99 I HN 0.502 nan 8.210 nan 0.000 0.516 100 I N 6.910 127.493 120.570 0.022 0.000 2.371 100 I HA 0.621 4.791 4.170 0.000 0.000 0.282 100 I C -0.051 176.068 176.117 0.002 0.000 1.031 100 I CA -0.121 61.185 61.300 0.010 0.000 1.180 100 I CB 0.985 38.993 38.000 0.014 0.000 1.336 100 I HN 0.622 nan 8.210 nan 0.000 0.467 101 A N 4.524 127.352 122.820 0.013 0.000 2.574 101 A HA 0.582 4.902 4.320 0.000 0.000 0.297 101 A C -0.747 176.858 177.584 0.036 0.000 1.062 101 A CA -0.602 51.458 52.037 0.038 0.000 0.686 101 A CB 1.765 20.810 19.000 0.074 0.000 1.285 101 A HN 0.492 nan 8.150 nan 0.000 0.403 102 Q N 0.832 120.663 119.800 0.051 0.000 3.181 102 Q HA 0.594 4.934 4.340 0.000 0.000 0.293 102 Q C -0.245 175.790 176.000 0.057 0.000 1.406 102 Q CA 0.709 56.538 55.803 0.044 0.000 1.026 102 Q CB -0.271 28.495 28.738 0.047 0.000 1.630 102 Q HN 1.104 nan 8.270 nan 0.000 0.553 103 A N 1.701 124.550 122.820 0.049 0.000 2.515 103 A HA 0.818 5.138 4.320 0.000 0.000 0.296 103 A C -2.229 175.376 177.584 0.036 0.000 1.094 103 A CA -0.956 51.108 52.037 0.045 0.000 0.718 103 A CB 1.179 20.211 19.000 0.054 0.000 1.307 103 A HN 0.477 nan 8.150 nan 0.000 0.408 104 P HA 0.345 nan 4.420 nan 0.000 0.193 104 P C 0.848 178.172 177.300 0.039 0.000 1.120 104 P CA 0.929 64.047 63.100 0.030 0.000 0.880 104 P CB -0.342 31.372 31.700 0.024 0.000 0.728 108 P HA -0.074 nan 4.420 nan 0.000 0.223 108 P C 0.371 177.463 177.300 -0.345 0.000 1.144 108 P CA 1.224 64.177 63.100 -0.245 0.000 0.783 108 P CB 0.048 31.541 31.700 -0.345 0.000 0.771 109 H N -2.570 116.496 119.070 -0.006 0.000 2.705 109 H HA 0.252 4.808 4.556 0.000 0.000 0.269 109 H C 1.913 177.235 175.328 -0.010 0.000 0.998 109 H CA 0.036 56.079 56.048 -0.009 0.000 1.193 109 H CB 0.211 29.967 29.762 -0.009 0.000 1.485 109 H HN 0.186 nan 8.280 nan 0.000 0.521 110 I N 1.041 121.657 120.570 0.075 0.000 2.226 110 I HA -0.250 3.920 4.170 0.000 0.000 0.245 110 I C 1.909 178.039 176.117 0.022 0.000 1.100 110 I CA 1.299 62.624 61.300 0.043 0.000 1.374 110 I CB -0.000 38.014 38.000 0.025 0.000 1.057 110 I HN 0.060 nan 8.210 nan 0.000 0.413 111 D N 1.273 121.678 120.400 0.007 0.000 2.144 111 D HA -0.033 4.607 4.640 0.000 0.000 0.199 111 D C 1.257 177.560 176.300 0.004 0.000 0.984 111 D CA 0.902 54.901 54.000 -0.001 0.000 0.834 111 D CB -0.242 40.551 40.800 -0.012 0.000 0.955 111 D HN 0.296 nan 8.370 nan 0.000 0.465 115 A N 2.061 124.872 122.820 -0.015 0.000 1.877 115 A HA -0.137 4.183 4.320 0.000 0.000 0.216 115 A C 1.808 179.378 177.584 -0.024 0.000 1.186 115 A CA 1.533 53.559 52.037 -0.018 0.000 0.620 115 A CB -0.304 18.689 19.000 -0.011 0.000 0.822 115 A HN 0.167 nan 8.150 nan 0.000 0.443 116 K N -0.614 119.774 120.400 -0.020 0.000 2.097 116 K HA -0.040 4.280 4.320 0.000 0.000 0.206 116 K C 1.812 178.391 176.600 -0.036 0.000 1.049 116 K CA 1.460 57.733 56.287 -0.023 0.000 0.933 116 K CB -0.335 32.155 32.500 -0.016 0.000 0.717 116 K HN 0.550 nan 8.250 nan 0.000 0.442 117 I N 0.861 121.407 120.570 -0.040 0.000 2.252 117 I HA -0.224 3.946 4.170 0.000 0.000 0.245 117 I C 2.439 178.505 176.117 -0.085 0.000 1.102 117 I CA 0.904 62.170 61.300 -0.056 0.000 1.385 117 I CB -0.323 37.649 38.000 -0.045 0.000 1.064 117 I HN 0.104 nan 8.210 nan 0.000 0.414 118 A N -0.018 122.759 122.820 -0.072 0.000 2.019 118 A HA -0.241 4.079 4.320 0.000 0.000 0.219 118 A C 2.286 179.808 177.584 -0.103 0.000 1.164 118 A CA 1.698 53.684 52.037 -0.086 0.000 0.644 118 A CB -0.521 18.445 19.000 -0.056 0.000 0.805 118 A HN 0.475 nan 8.150 nan 0.000 0.449 119 E N -0.350 119.802 120.200 -0.079 0.000 2.051 119 E HA -0.154 4.196 4.350 0.000 0.000 0.189 119 E C 0.990 177.532 176.600 -0.097 0.000 0.979 119 E CA 1.020 57.379 56.400 -0.069 0.000 0.803 119 E CB -0.025 29.652 29.700 -0.038 0.000 0.761 119 E HN 0.525 nan 8.360 nan 0.000 0.451 120 D N 0.229 120.568 120.400 -0.101 0.000 2.269 120 D HA -0.079 4.561 4.640 0.000 0.000 0.208 120 D C 1.516 177.643 176.300 -0.290 0.000 0.963 120 D CA 0.657 54.594 54.000 -0.106 0.000 0.864 120 D CB 0.203 40.975 40.800 -0.046 0.000 0.936 120 D HN 0.253 nan 8.370 nan 0.000 0.505 121 L N 0.130 121.094 121.223 -0.431 0.000 2.628 121 L HA 0.117 4.457 4.340 0.000 0.000 0.229 121 L C 0.032 176.308 176.870 -0.990 0.000 1.137 121 L CA -0.001 54.281 54.840 -0.930 0.000 0.909 121 L CB -0.120 41.632 42.059 -0.512 0.000 1.137 121 L HN -0.138 nan 8.230 nan 0.000 0.470 122 Q N 0.391 119.896 119.800 -0.490 0.000 2.423 122 Q HA -0.234 4.106 4.340 0.000 0.000 0.332 122 Q C -0.122 175.786 176.000 -0.154 0.000 1.355 122 Q CA 0.624 56.294 55.803 -0.221 0.000 0.947 122 Q CB -1.817 26.889 28.738 -0.055 0.000 1.189 122 Q HN 0.729 nan 8.270 nan 0.000 0.418 123 C N -3.158 116.054 119.300 -0.147 0.000 3.336 123 C HA 0.769 5.229 4.460 0.000 0.000 0.352 123 C C -0.248 174.709 174.990 -0.056 0.000 1.567 123 C CA -1.041 57.929 59.018 -0.080 0.000 1.328 123 C CB 1.855 29.541 27.740 -0.090 0.000 1.922 123 C HN 0.432 nan 8.230 nan 0.000 0.439 124 D N -0.273 120.107 120.400 -0.033 0.000 2.283 124 D HA 0.267 4.907 4.640 0.000 0.000 0.248 124 D C 0.788 177.071 176.300 -0.028 0.000 1.072 124 D CA -0.754 53.231 54.000 -0.024 0.000 0.929 124 D CB 0.999 41.793 40.800 -0.011 0.000 1.182 124 D HN 0.661 nan 8.370 nan 0.000 0.433 125 I N 1.741 122.296 120.570 -0.024 0.000 2.567 125 I HA -0.156 4.014 4.170 0.000 0.000 0.257 125 I C 1.750 177.857 176.117 -0.016 0.000 1.184 125 I CA 0.918 62.205 61.300 -0.023 0.000 1.451 125 I CB 0.118 38.107 38.000 -0.018 0.000 1.089 125 I HN 0.501 nan 8.210 nan 0.000 0.441 126 E N 0.826 121.019 120.200 -0.012 0.000 2.338 126 E HA -0.241 4.109 4.350 0.000 0.000 0.197 126 E C 1.509 178.106 176.600 -0.006 0.000 1.007 126 E CA 1.072 57.468 56.400 -0.007 0.000 0.849 126 E CB 0.085 29.783 29.700 -0.004 0.000 0.774 126 E HN 0.664 nan 8.360 nan 0.000 0.506 127 Q N -0.342 119.452 119.800 -0.010 0.000 2.280 127 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 127 Q C -0.468 175.525 176.000 -0.012 0.000 0.890 127 Q CA -0.135 55.664 55.803 -0.007 0.000 0.947 127 Q CB 1.412 30.145 28.738 -0.008 0.000 1.081 127 Q HN -0.063 nan 8.270 nan 0.000 0.502 128 V N 1.396 121.300 119.914 -0.016 0.000 2.444 128 V HA 0.312 4.432 4.120 0.000 0.000 0.294 128 V C -0.877 175.211 176.094 -0.011 0.000 1.022 128 V CA -0.947 61.343 62.300 -0.018 0.000 0.850 128 V CB 1.691 33.497 31.823 -0.028 0.000 0.992 128 V HN 0.133 nan 8.190 nan 0.000 0.426 129 N N 3.282 121.978 118.700 -0.007 0.000 2.284 129 N HA 0.746 5.486 4.740 0.000 0.000 0.300 129 N C -1.476 174.032 175.510 -0.002 0.000 1.047 129 N CA -0.332 52.716 53.050 -0.003 0.000 0.821 129 N CB 2.159 40.647 38.487 0.001 0.000 1.337 129 N HN 0.375 nan 8.380 nan 0.000 0.482 130 V N 3.144 123.058 119.914 -0.000 0.000 2.577 130 V HA 0.500 4.620 4.120 0.000 0.000 0.303 130 V C -0.581 175.517 176.094 0.006 0.000 1.042 130 V CA -0.734 61.567 62.300 0.002 0.000 0.872 130 V CB 1.531 33.355 31.823 0.001 0.000 0.998 130 V HN 0.801 nan 8.190 nan 0.000 0.423 131 K N 3.656 124.061 120.400 0.009 0.000 2.444 131 K HA 0.994 5.314 4.320 0.000 0.000 0.252 131 K C -1.105 175.503 176.600 0.015 0.000 0.993 131 K CA -0.868 55.426 56.287 0.011 0.000 0.847 131 K CB 2.906 35.413 32.500 0.011 0.000 1.340 131 K HN 0.745 nan 8.250 nan 0.000 0.446 132 A N 0.791 123.621 122.820 0.016 0.000 2.422 132 A HA 0.675 4.995 4.320 0.000 0.000 0.302 132 A C -1.128 176.465 177.584 0.016 0.000 1.041 132 A CA -0.613 51.435 52.037 0.018 0.000 0.708 132 A CB 2.166 21.180 19.000 0.024 0.000 1.257 132 A HN 0.732 nan 8.150 nan 0.000 0.414 133 T N -0.056 114.507 114.554 0.014 0.000 2.841 133 T HA 0.787 5.137 4.350 0.000 0.000 0.296 133 T C -0.154 174.549 174.700 0.004 0.000 1.166 133 T CA 0.370 62.476 62.100 0.009 0.000 1.007 133 T CB 1.675 70.548 68.868 0.008 0.000 1.253 133 T HN 1.606 nan 8.240 nan 0.000 0.511 134 T N -1.236 113.317 114.554 -0.002 0.000 2.927 134 T HA 0.559 4.909 4.350 0.000 0.000 0.286 134 T C 0.859 175.545 174.700 -0.024 0.000 1.040 134 T CA 0.058 62.151 62.100 -0.011 0.000 1.010 134 T CB 1.241 70.107 68.868 -0.004 0.000 1.177 134 T HN 0.715 nan 8.240 nan 0.000 0.546 135 T N -1.954 112.575 114.554 -0.041 0.000 3.214 135 T HA 0.301 4.651 4.350 0.000 0.000 0.264 135 T C 0.102 174.780 174.700 -0.037 0.000 1.012 135 T CA -0.388 61.681 62.100 -0.053 0.000 0.901 135 T CB -0.919 67.891 68.868 -0.097 0.000 1.070 135 T HN 0.877 nan 8.240 nan 0.000 0.561 136 E N 2.143 122.329 120.200 -0.023 0.000 2.252 136 E HA -0.218 4.132 4.350 0.000 0.000 0.218 136 E C -0.170 176.422 176.600 -0.013 0.000 1.253 136 E CA 0.128 56.520 56.400 -0.013 0.000 0.705 136 E CB -0.996 28.697 29.700 -0.011 0.000 1.172 136 E HN 0.409 nan 8.360 nan 0.000 0.369 137 K N -2.911 117.481 120.400 -0.013 0.000 3.472 137 K HA -0.210 4.110 4.320 0.000 0.000 0.315 137 K C 0.171 176.763 176.600 -0.014 0.000 1.320 137 K CA 1.285 57.569 56.287 -0.006 0.000 0.962 137 K CB -1.760 30.741 32.500 0.002 0.000 1.251 137 K HN 0.470 nan 8.250 nan 0.000 0.443 138 L N 0.281 121.486 121.223 -0.031 0.000 2.352 138 L HA 0.636 4.976 4.340 0.000 0.000 0.269 138 L C 1.347 178.175 176.870 -0.069 0.000 1.034 138 L CA 0.181 55.000 54.840 -0.035 0.000 0.806 138 L CB 1.502 43.541 42.059 -0.034 0.000 1.244 138 L HN 0.390 nan 8.230 nan 0.000 0.447 139 G N 1.112 109.882 108.800 -0.050 0.000 2.796 139 G HA2 -0.338 3.622 3.960 0.000 0.000 0.226 139 G HA3 -0.338 3.622 3.960 0.000 0.000 0.226 139 G C 0.040 174.907 174.900 -0.055 0.000 1.381 139 G CA 0.372 45.427 45.100 -0.075 0.000 0.867 139 G HN 0.831 nan 8.290 nan 0.000 0.552 140 F N -0.556 119.389 119.950 -0.008 0.000 2.234 140 F HA 0.059 4.586 4.527 0.000 0.000 0.299 140 F C 2.666 178.443 175.800 -0.039 0.000 1.087 140 F CA 2.229 60.211 58.000 -0.029 0.000 1.340 140 F CB -1.312 37.656 39.000 -0.052 0.000 1.031 140 F HN 0.812 nan 8.300 nan 0.000 0.500 141 T N -2.273 111.998 114.554 -0.472 0.000 2.896 141 T HA 0.115 4.465 4.350 0.000 0.000 0.263 141 T C 2.241 176.897 174.700 -0.074 0.000 1.050 141 T CA 0.843 62.813 62.100 -0.216 0.000 1.140 141 T CB -1.286 67.396 68.868 -0.311 0.000 0.877 141 T HN 0.376 nan 8.240 nan 0.000 0.457 142 G N 1.232 109.972 108.800 -0.101 0.000 2.422 142 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 142 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 142 G C 1.812 176.720 174.900 0.014 0.000 1.140 142 G CA -0.018 45.061 45.100 -0.034 0.000 0.775 142 G HN 0.496 nan 8.290 nan 0.000 0.545 143 R N -0.113 120.406 120.500 0.033 0.000 2.310 143 R HA 0.111 4.451 4.340 0.000 0.000 0.202 143 R C 0.430 176.790 176.300 0.100 0.000 0.933 143 R CA 0.189 56.326 56.100 0.063 0.000 1.054 143 R CB 0.044 30.387 30.300 0.071 0.000 0.985 143 R HN 0.410 nan 8.270 nan 0.000 0.489 144 Q N -0.309 119.564 119.800 0.121 0.000 2.478 144 Q HA -0.217 4.123 4.340 0.000 0.000 0.286 144 Q C -0.265 175.907 176.000 0.287 0.000 1.299 144 Q CA 0.763 56.701 55.803 0.224 0.000 0.826 144 Q CB -1.423 27.437 28.738 0.203 0.000 1.199 144 Q HN 0.512 nan 8.270 nan 0.000 0.451 145 E N -0.492 119.789 120.200 0.136 0.000 2.452 145 E HA 0.247 4.598 4.350 0.000 0.000 0.197 145 E C 0.992 177.332 176.600 -0.435 0.000 1.022 145 E CA 0.604 57.020 56.400 0.026 0.000 0.890 145 E CB 0.791 30.517 29.700 0.043 0.000 0.918 145 E HN 0.528 nan 8.360 nan 0.000 0.496 146 G N 0.995 109.424 108.800 -0.619 0.000 2.341 146 G HA2 0.429 4.389 3.960 0.000 0.000 0.299 146 G HA3 0.429 4.389 3.960 0.000 0.000 0.299 146 G C -1.665 172.982 174.900 -0.421 0.000 1.274 146 G CA -0.780 43.614 45.100 -1.177 0.000 0.853 146 G HN 0.104 nan 8.290 nan 0.000 0.493 147 I N -2.969 117.475 120.570 -0.210 0.000 2.969 147 I HA 0.959 5.129 4.170 0.000 0.000 0.307 147 I C -0.168 175.979 176.117 0.050 0.000 1.149 147 I CA -1.351 59.963 61.300 0.024 0.000 1.008 147 I CB 2.047 40.115 38.000 0.114 0.000 1.232 147 I HN 1.212 nan 8.210 nan 0.000 0.435 148 A N 2.243 125.081 122.820 0.029 0.000 2.530 148 A HA 0.904 5.224 4.320 0.000 0.000 0.288 148 A C -1.485 176.066 177.584 -0.056 0.000 1.172 148 A CA -0.619 51.393 52.037 -0.042 0.000 0.733 148 A CB 1.768 20.804 19.000 0.059 0.000 1.320 148 A HN 1.045 nan 8.150 nan 0.000 0.419 149 C N -0.156 119.060 119.300 -0.140 0.000 3.006 149 C HA 0.746 5.206 4.460 0.000 0.000 0.359 149 C C -1.079 173.922 174.990 0.018 0.000 1.103 149 C CA -0.217 58.772 59.018 -0.048 0.000 1.286 149 C CB 1.031 28.732 27.740 -0.066 0.000 1.694 149 C HN 1.069 nan 8.230 nan 0.000 0.511 150 E N 2.284 122.540 120.200 0.093 0.000 2.195 150 E HA 0.845 5.195 4.350 0.000 0.000 0.271 150 E C -0.705 175.889 176.600 -0.010 0.000 0.923 150 E CA -0.168 56.303 56.400 0.118 0.000 0.790 150 E CB 1.849 31.648 29.700 0.164 0.000 1.155 150 E HN 1.093 nan 8.360 nan 0.000 0.402 151 A N 2.481 125.226 122.820 -0.125 0.000 2.520 151 A HA 0.667 4.987 4.320 0.000 0.000 0.298 151 A C -1.321 176.186 177.584 -0.129 0.000 1.051 151 A CA -0.469 51.507 52.037 -0.101 0.000 0.690 151 A CB 1.252 20.204 19.000 -0.081 0.000 1.281 151 A HN 0.722 nan 8.150 nan 0.000 0.402 152 V N -1.464 118.428 119.914 -0.035 0.000 2.876 152 V HA 1.023 5.143 4.120 0.000 0.000 0.312 152 V C -0.172 175.925 176.094 0.005 0.000 1.085 152 V CA -0.305 62.000 62.300 0.007 0.000 0.945 152 V CB 1.265 33.117 31.823 0.049 0.000 1.017 152 V HN 2.289 nan 8.190 nan 0.000 0.428 153 A N 3.584 126.411 122.820 0.011 0.000 2.449 153 A HA 0.903 5.223 4.320 0.000 0.000 0.302 153 A C -1.532 176.055 177.584 0.005 0.000 1.048 153 A CA -0.640 51.401 52.037 0.006 0.000 0.708 153 A CB 1.880 20.881 19.000 0.002 0.000 1.274 153 A HN 1.517 nan 8.150 nan 0.000 0.410 154 L N 2.446 123.675 121.223 0.010 0.000 2.319 154 L HA 0.632 4.972 4.340 0.000 0.000 0.281 154 L C -1.203 175.679 176.870 0.019 0.000 1.005 154 L CA -0.190 54.657 54.840 0.011 0.000 0.828 154 L CB 0.960 43.032 42.059 0.021 0.000 1.227 154 L HN 0.650 nan 8.230 nan 0.000 0.415 155 L N 5.932 127.150 121.223 -0.008 0.000 2.322 155 L HA 0.578 4.918 4.340 0.000 0.000 0.279 155 L C -0.491 176.451 176.870 0.121 0.000 1.036 155 L CA -0.538 54.314 54.840 0.019 0.000 0.807 155 L CB 1.735 43.682 42.059 -0.188 0.000 1.226 155 L HN 0.529 nan 8.230 nan 0.000 0.433 156 I N 1.861 122.559 120.570 0.213 0.000 2.646 156 I HA 0.371 4.541 4.170 0.000 0.000 0.299 156 I C -0.057 176.208 176.117 0.247 0.000 1.036 156 I CA -1.018 60.408 61.300 0.209 0.000 1.074 156 I CB 2.207 40.279 38.000 0.121 0.000 1.258 156 I HN 0.486 nan 8.210 nan 0.000 0.430 157 R N 4.163 124.751 120.500 0.145 0.000 2.484 157 R HA 0.049 4.389 4.340 0.000 0.000 0.293 157 R C -0.269 176.020 176.300 -0.018 0.000 1.023 157 R CA 0.569 56.649 56.100 -0.033 0.000 1.037 157 R CB 0.190 30.453 30.300 -0.060 0.000 0.951 157 R HN 0.563 nan 8.270 nan 0.000 0.418 158 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 158 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481