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 2isl_1_F DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.870 176.870 -0.000 0.000 1.165 9 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 10 T N 1.264 115.819 114.554 0.001 0.000 2.728 10 T HA 0.793 5.143 4.350 0.001 0.000 0.296 10 T C 0.756 175.458 174.700 0.003 0.000 0.940 10 T CA 0.215 62.316 62.100 0.002 0.000 1.013 10 T CB 1.525 70.394 68.868 0.001 0.000 0.912 10 T HN 0.517 nan 8.240 nan 0.000 0.484 11 A N 2.993 125.816 122.820 0.004 0.000 2.688 11 A HA 0.447 4.768 4.320 0.001 0.000 0.230 11 A C 0.861 178.449 177.584 0.007 0.000 1.171 11 A CA 0.430 52.471 52.037 0.007 0.000 0.913 11 A CB -0.735 18.269 19.000 0.007 0.000 1.033 11 A HN 1.981 nan 8.150 nan 0.000 0.514 12 A N -0.865 121.963 122.820 0.013 0.000 3.281 12 A HA 0.911 5.231 4.320 0.001 0.000 0.302 12 A C 0.081 177.682 177.584 0.029 0.000 1.115 12 A CA 0.271 52.317 52.037 0.014 0.000 0.595 12 A CB 0.058 19.067 19.000 0.013 0.000 1.518 12 A HN 2.724 nan 8.150 nan 0.000 0.674 13 G N -2.245 106.581 108.800 0.042 0.000 2.488 13 G HA2 0.706 4.667 3.960 0.001 0.000 0.301 13 G HA3 0.706 4.667 3.960 0.001 0.000 0.301 13 G C 0.018 174.992 174.900 0.124 0.000 1.339 13 G CA 0.393 45.534 45.100 0.068 0.000 0.803 13 G HN 2.218 nan 8.290 nan 0.000 0.482 14 A N -0.850 122.053 122.820 0.138 0.000 2.644 14 A HA 0.405 4.725 4.320 0.001 0.000 0.230 14 A C -0.047 177.720 177.584 0.305 0.000 1.080 14 A CA 0.609 52.774 52.037 0.214 0.000 0.773 14 A CB -0.245 18.835 19.000 0.134 0.000 1.007 14 A HN 0.759 nan 8.150 nan 0.000 0.512 15 F N -0.074 119.888 119.950 0.020 0.000 2.291 15 F HA 0.446 4.973 4.527 0.001 0.000 0.305 15 F C 1.508 177.323 175.800 0.025 0.000 1.171 15 F CA -0.170 57.842 58.000 0.020 0.000 1.090 15 F CB 0.512 39.525 39.000 0.021 0.000 1.436 15 F HN 0.646 nan 8.300 nan 0.000 0.509 16 S N -0.914 114.917 115.700 0.217 0.000 2.585 16 S HA 0.224 4.694 4.470 0.001 0.000 0.277 16 S C 0.800 175.483 174.600 0.138 0.000 1.241 16 S CA -0.411 57.864 58.200 0.123 0.000 1.041 16 S CB 1.355 64.593 63.200 0.064 0.000 0.987 16 S HN 0.484 nan 8.310 nan 0.000 0.512 17 S N 1.806 117.563 115.700 0.095 0.000 2.399 17 S HA -0.197 4.274 4.470 0.001 0.000 0.235 17 S C 1.328 175.981 174.600 0.088 0.000 1.063 17 S CA 2.012 60.261 58.200 0.081 0.000 1.070 17 S CB -0.580 62.649 63.200 0.049 0.000 0.904 17 S HN 0.834 nan 8.310 nan 0.000 0.456 18 D N 0.605 121.054 120.400 0.081 0.000 2.103 18 D HA -0.038 4.602 4.640 0.001 0.000 0.199 18 D C 2.005 178.371 176.300 0.110 0.000 0.978 18 D CA 0.784 54.831 54.000 0.078 0.000 0.829 18 D CB -0.368 40.466 40.800 0.057 0.000 0.981 18 D HN 0.499 nan 8.370 nan 0.000 0.464 19 E N 0.982 121.269 120.200 0.146 0.000 2.007 19 E HA -0.217 4.133 4.350 0.001 0.000 0.203 19 E C 2.233 178.964 176.600 0.219 0.000 1.020 19 E CA 1.271 57.803 56.400 0.220 0.000 0.845 19 E CB -0.098 29.811 29.700 0.349 0.000 0.779 19 E HN 0.270 nan 8.360 nan 0.000 0.466 20 R N 0.917 121.552 120.500 0.225 0.000 2.153 20 R HA -0.205 4.136 4.340 0.001 0.000 0.252 20 R C 2.317 178.731 176.300 0.190 0.000 1.158 20 R CA 1.453 57.616 56.100 0.104 0.000 0.975 20 R CB -0.785 29.591 30.300 0.126 0.000 0.871 20 R HN 0.136 nan 8.270 nan 0.000 0.450 21 A N 1.863 124.796 122.820 0.189 0.000 1.927 21 A HA -0.182 4.138 4.320 0.001 0.000 0.220 21 A C 2.623 180.294 177.584 0.145 0.000 1.185 21 A CA 2.096 54.235 52.037 0.170 0.000 0.639 21 A CB -0.929 18.128 19.000 0.096 0.000 0.820 21 A HN 0.561 nan 8.150 nan 0.000 0.451 22 A N -0.726 122.158 122.820 0.106 0.000 1.902 22 A HA -0.004 4.317 4.320 0.001 0.000 0.217 22 A C 2.259 179.868 177.584 0.042 0.000 1.181 22 A CA 1.861 53.943 52.037 0.075 0.000 0.623 22 A CB -1.041 18.006 19.000 0.078 0.000 0.818 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 V N -1.338 118.573 119.914 -0.004 0.000 2.233 23 V HA -0.345 3.776 4.120 0.001 0.000 0.247 23 V C 2.356 178.373 176.094 -0.128 0.000 1.050 23 V CA 2.313 64.536 62.300 -0.128 0.000 1.010 23 V CB -1.218 30.415 31.823 -0.316 0.000 0.637 23 V HN 0.672 nan 8.190 nan 0.000 0.444 24 Y N 0.056 120.326 120.300 -0.051 0.000 2.151 24 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 24 Y C 2.787 178.664 175.900 -0.037 0.000 1.166 24 Y CA 2.307 60.378 58.100 -0.047 0.000 1.163 24 Y CB -0.354 38.081 38.460 -0.041 0.000 0.974 24 Y HN 0.081 nan 8.280 nan 0.000 0.511 25 R N 0.329 120.906 120.500 0.128 0.000 2.097 25 R HA -0.255 4.086 4.340 0.001 0.000 0.236 25 R C 2.456 178.775 176.300 0.032 0.000 1.135 25 R CA 1.564 57.706 56.100 0.069 0.000 0.934 25 R CB -0.635 29.699 30.300 0.058 0.000 0.846 25 R HN 0.344 nan 8.270 nan 0.000 0.431 26 A N 1.079 123.908 122.820 0.016 0.000 1.892 26 A HA -0.206 4.115 4.320 0.001 0.000 0.218 26 A C 2.223 179.785 177.584 -0.037 0.000 1.188 26 A CA 1.800 53.835 52.037 -0.004 0.000 0.631 26 A CB -0.659 18.337 19.000 -0.007 0.000 0.822 26 A HN 0.427 nan 8.150 nan 0.000 0.447 27 I N -0.482 120.056 120.570 -0.053 0.000 2.226 27 I HA -0.257 3.913 4.170 0.001 0.000 0.245 27 I C 2.331 178.407 176.117 -0.069 0.000 1.100 27 I CA 1.778 63.028 61.300 -0.083 0.000 1.374 27 I CB -0.398 37.547 38.000 -0.092 0.000 1.057 27 I HN 0.470 nan 8.210 nan 0.000 0.413 28 E N -0.333 119.859 120.200 -0.013 0.000 2.371 28 E HA -0.098 4.253 4.350 0.001 0.000 0.194 28 E C 1.690 178.276 176.600 -0.022 0.000 1.012 28 E CA 1.410 57.804 56.400 -0.011 0.000 0.860 28 E CB 0.046 29.762 29.700 0.028 0.000 0.811 28 E HN 0.565 nan 8.360 nan 0.000 0.502 29 T N -0.722 113.821 114.554 -0.018 0.000 3.023 29 T HA 0.085 4.436 4.350 0.001 0.000 0.253 29 T C 0.714 175.406 174.700 -0.014 0.000 1.038 29 T CA -0.628 61.468 62.100 -0.006 0.000 0.962 29 T CB -0.087 68.791 68.868 0.016 0.000 1.018 29 T HN -0.025 nan 8.240 nan 0.000 0.521 30 R N 2.090 122.555 120.500 -0.058 0.000 2.442 30 R HA 0.537 4.877 4.340 0.001 0.000 0.291 30 R C -0.160 176.077 176.300 -0.106 0.000 1.069 30 R CA -0.465 55.594 56.100 -0.068 0.000 1.022 30 R CB 0.330 30.544 30.300 -0.143 0.000 0.976 30 R HN 0.056 nan 8.270 nan 0.000 0.443 31 R N 1.603 122.107 120.500 0.007 0.000 2.873 31 R HA 0.207 4.548 4.340 0.001 0.000 0.264 31 R C -0.586 175.814 176.300 0.167 0.000 1.026 31 R CA -0.896 55.213 56.100 0.015 0.000 1.002 31 R CB 1.042 31.358 30.300 0.026 0.000 1.174 31 R HN 0.805 nan 8.270 nan 0.000 0.488 32 D N 2.140 122.634 120.400 0.157 0.000 2.845 32 D HA 0.049 4.689 4.640 0.001 0.000 0.235 32 D C -0.295 176.075 176.300 0.116 0.000 1.158 32 D CA -0.207 53.993 54.000 0.333 0.000 0.990 32 D CB 0.257 41.228 40.800 0.285 0.000 1.094 32 D HN 0.122 nan 8.370 nan 0.000 0.486 33 V N 3.107 123.070 119.914 0.082 0.000 2.644 33 V HA -0.180 3.940 4.120 0.001 0.000 0.303 33 V C 1.472 177.435 176.094 -0.219 0.000 1.058 33 V CA 0.797 63.011 62.300 -0.144 0.000 1.228 33 V CB 0.142 31.803 31.823 -0.270 0.000 0.861 33 V HN 0.408 nan 8.190 nan 0.000 0.484 34 R N 2.660 123.010 120.500 -0.250 0.000 2.140 34 R HA 0.192 4.532 4.340 0.001 0.000 0.200 34 R C 0.611 176.809 176.300 -0.170 0.000 1.069 34 R CA 0.376 56.386 56.100 -0.151 0.000 1.088 34 R CB 0.188 30.409 30.300 -0.131 0.000 1.012 34 R HN 0.758 nan 8.270 nan 0.000 0.500 35 D N 0.189 120.471 120.400 -0.196 0.000 2.656 35 D HA 0.193 4.833 4.640 0.001 0.000 0.303 35 D C -0.849 175.385 176.300 -0.110 0.000 1.199 35 D CA -0.013 53.928 54.000 -0.099 0.000 0.797 35 D CB 0.292 41.095 40.800 0.005 0.000 1.170 35 D HN -0.006 nan 8.370 nan 0.000 0.509 36 E N 0.032 120.063 120.200 -0.282 0.000 2.798 36 E HA 0.191 4.542 4.350 0.001 0.000 0.170 36 E C -0.276 176.248 176.600 -0.127 0.000 0.912 36 E CA -0.351 55.961 56.400 -0.147 0.000 1.349 36 E CB 0.028 29.676 29.700 -0.087 0.000 1.023 36 E HN 0.160 nan 8.360 nan 0.000 0.475 37 F N 0.672 120.675 119.950 0.089 0.000 2.378 37 F HA 0.318 4.846 4.527 0.001 0.000 0.290 37 F C 0.965 176.826 175.800 0.102 0.000 1.282 37 F CA 0.070 58.123 58.000 0.089 0.000 1.278 37 F CB 0.167 39.208 39.000 0.069 0.000 1.364 37 F HN -0.131 nan 8.300 nan 0.000 0.514 38 L N -0.586 120.852 121.223 0.357 0.000 2.357 38 L HA 0.320 4.660 4.340 0.001 0.000 0.244 38 L C -1.712 175.277 176.870 0.199 0.000 1.115 38 L CA -1.662 53.323 54.840 0.241 0.000 0.919 38 L CB 2.153 44.359 42.059 0.245 0.000 1.532 38 L HN 0.249 nan 8.230 nan 0.000 0.416 39 P HA -0.113 nan 4.420 nan 0.000 0.209 39 P C 0.053 177.435 177.300 0.136 0.000 1.201 39 P CA 0.486 63.656 63.100 0.116 0.000 0.911 39 P CB -0.014 31.736 31.700 0.083 0.000 0.758 40 E N 2.977 123.260 120.200 0.138 0.000 3.355 40 E HA -0.110 4.240 4.350 0.001 0.000 0.234 40 E C -1.452 175.300 176.600 0.254 0.000 0.952 40 E CA -0.774 55.725 56.400 0.164 0.000 0.928 40 E CB -0.370 29.396 29.700 0.110 0.000 0.873 40 E HN 0.203 nan 8.360 nan 0.000 0.525 41 P HA -0.097 nan 4.420 nan 0.000 0.267 41 P C -0.482 176.891 177.300 0.122 0.000 1.201 41 P CA 0.099 63.252 63.100 0.088 0.000 0.775 41 P CB 0.518 32.242 31.700 0.041 0.000 0.854 42 L N 1.499 122.718 121.223 -0.008 0.000 2.367 42 L HA 0.121 4.461 4.340 0.001 0.000 0.275 42 L C 1.248 178.122 176.870 0.006 0.000 1.129 42 L CA 0.241 55.050 54.840 -0.052 0.000 0.839 42 L CB -0.447 41.463 42.059 -0.248 0.000 1.133 42 L HN 0.370 nan 8.230 nan 0.000 0.453 43 S N 0.438 116.177 115.700 0.065 0.000 2.558 43 S HA -0.004 4.466 4.470 0.001 0.000 0.288 43 S C 1.008 175.605 174.600 -0.005 0.000 1.318 43 S CA -0.485 57.741 58.200 0.043 0.000 1.056 43 S CB 0.682 63.922 63.200 0.066 0.000 0.853 43 S HN 0.671 nan 8.310 nan 0.000 0.505 44 E N 1.492 121.686 120.200 -0.010 0.000 2.209 44 E HA -0.161 4.189 4.350 0.001 0.000 0.196 44 E C 1.480 178.060 176.600 -0.034 0.000 0.993 44 E CA 1.574 57.957 56.400 -0.028 0.000 0.819 44 E CB -0.202 29.485 29.700 -0.021 0.000 0.745 44 E HN 0.837 nan 8.360 nan 0.000 0.477 45 E N -0.695 119.494 120.200 -0.018 0.000 2.216 45 E HA -0.066 4.284 4.350 0.001 0.000 0.192 45 E C 1.661 178.243 176.600 -0.030 0.000 0.988 45 E CA 0.369 56.757 56.400 -0.019 0.000 0.834 45 E CB -0.130 29.568 29.700 -0.003 0.000 0.772 45 E HN 0.198 nan 8.360 nan 0.000 0.479 46 L N 0.720 121.925 121.223 -0.030 0.000 1.988 46 L HA -0.092 4.249 4.340 0.001 0.000 0.207 46 L C 1.851 178.664 176.870 -0.095 0.000 1.071 46 L CA 1.633 56.444 54.840 -0.049 0.000 0.744 46 L CB -0.407 41.621 42.059 -0.053 0.000 0.893 46 L HN 0.127 nan 8.230 nan 0.000 0.433 47 I N -0.095 120.406 120.570 -0.115 0.000 2.399 47 I HA -0.328 3.843 4.170 0.001 0.000 0.254 47 I C 2.535 178.559 176.117 -0.155 0.000 1.146 47 I CA 1.064 62.272 61.300 -0.154 0.000 1.412 47 I CB -0.887 37.025 38.000 -0.146 0.000 1.076 47 I HN 0.408 nan 8.210 nan 0.000 0.432 48 A N 1.344 124.097 122.820 -0.110 0.000 1.841 48 A HA -0.164 4.156 4.320 0.001 0.000 0.214 48 A C 2.463 179.988 177.584 -0.099 0.000 1.195 48 A CA 1.333 53.311 52.037 -0.099 0.000 0.611 48 A CB -0.544 18.421 19.000 -0.060 0.000 0.835 48 A HN 0.290 nan 8.150 nan 0.000 0.443 49 R N -0.419 120.037 120.500 -0.074 0.000 2.091 49 R HA -0.069 4.272 4.340 0.001 0.000 0.238 49 R C 2.122 178.367 176.300 -0.092 0.000 1.136 49 R CA 1.440 57.505 56.100 -0.059 0.000 0.959 49 R CB -0.613 29.667 30.300 -0.034 0.000 0.856 49 R HN 0.497 nan 8.270 nan 0.000 0.437 50 L N 0.577 121.725 121.223 -0.126 0.000 1.994 50 L HA -0.203 4.138 4.340 0.001 0.000 0.208 50 L C 2.476 179.196 176.870 -0.250 0.000 1.071 50 L CA 1.380 56.121 54.840 -0.166 0.000 0.745 50 L CB -0.484 41.462 42.059 -0.188 0.000 0.892 50 L HN 0.219 nan 8.230 nan 0.000 0.431 51 L N -0.519 120.512 121.223 -0.320 0.000 2.141 51 L HA -0.117 4.223 4.340 0.001 0.000 0.209 51 L C 2.627 179.276 176.870 -0.368 0.000 1.094 51 L CA 1.119 55.642 54.840 -0.529 0.000 0.763 51 L CB -0.927 40.803 42.059 -0.549 0.000 0.908 51 L HN 0.320 nan 8.230 nan 0.000 0.437 52 G N -0.446 108.244 108.800 -0.183 0.000 2.418 52 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 52 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 52 G C 1.779 176.667 174.900 -0.019 0.000 1.158 52 G CA 0.799 45.870 45.100 -0.048 0.000 0.771 52 G HN 0.459 nan 8.290 nan 0.000 0.545 53 A N 1.515 124.292 122.820 -0.072 0.000 1.859 53 A HA 0.094 4.414 4.320 0.001 0.000 0.217 53 A C 2.888 180.421 177.584 -0.086 0.000 1.198 53 A CA 2.882 54.885 52.037 -0.057 0.000 0.629 53 A CB -1.176 17.784 19.000 -0.068 0.000 0.830 53 A HN 0.993 nan 8.150 nan 0.000 0.446 54 A N -1.205 121.507 122.820 -0.180 0.000 1.903 54 A HA -0.297 4.023 4.320 0.001 0.000 0.219 54 A C 2.054 179.467 177.584 -0.285 0.000 1.191 54 A CA 2.480 54.351 52.037 -0.276 0.000 0.638 54 A CB -1.035 17.726 19.000 -0.399 0.000 0.823 54 A HN 0.785 nan 8.150 nan 0.000 0.451 55 H N -0.145 118.822 119.070 -0.172 0.000 2.518 55 H HA 0.001 4.558 4.556 0.001 0.000 0.289 55 H C 1.407 176.890 175.328 0.258 0.000 1.051 55 H CA 1.627 57.771 56.048 0.161 0.000 1.280 55 H CB -0.128 29.792 29.762 0.263 0.000 1.380 55 H HN 0.602 nan 8.280 nan 0.000 0.566 56 Q N -0.019 119.814 119.800 0.055 0.000 2.225 56 Q HA 0.321 4.661 4.340 0.001 0.000 0.222 56 Q C -0.061 175.975 176.000 0.059 0.000 0.887 56 Q CA -0.054 55.783 55.803 0.056 0.000 0.958 56 Q CB 0.714 29.486 28.738 0.056 0.000 1.058 56 Q HN 0.395 nan 8.270 nan 0.000 0.459 57 A N 2.302 125.144 122.820 0.037 0.000 2.271 57 A HA 0.544 4.865 4.320 0.001 0.000 0.288 57 A C -2.146 175.585 177.584 0.245 0.000 1.094 57 A CA -1.261 50.806 52.037 0.050 0.000 0.828 57 A CB 0.084 18.996 19.000 -0.146 0.000 1.091 57 A HN 0.039 nan 8.150 nan 0.000 0.493 58 P HA 0.417 nan 4.420 nan 0.000 0.276 58 P C -0.757 176.750 177.300 0.345 0.000 1.252 58 P CA -0.188 63.049 63.100 0.229 0.000 0.802 58 P CB 1.247 33.028 31.700 0.136 0.000 1.035 59 S N -0.175 115.702 115.700 0.295 0.000 2.543 59 S HA 0.186 4.656 4.470 0.001 0.000 0.271 59 S C -0.679 174.024 174.600 0.172 0.000 1.148 59 S CA -0.700 57.656 58.200 0.260 0.000 0.914 59 S CB 1.580 64.905 63.200 0.209 0.000 1.096 59 S HN 0.382 nan 8.310 nan 0.000 0.471 60 V N 3.337 123.324 119.914 0.122 0.000 2.540 60 V HA 0.404 4.524 4.120 0.001 0.000 0.297 60 V C 1.256 177.395 176.094 0.075 0.000 1.024 60 V CA 1.792 64.141 62.300 0.082 0.000 1.105 60 V CB 0.211 32.064 31.823 0.050 0.000 0.938 60 V HN 1.460 nan 8.190 nan 0.000 0.482 61 G N 6.407 115.255 108.800 0.080 0.000 2.305 61 G HA2 -0.310 3.650 3.960 0.001 0.000 0.287 61 G HA3 -0.310 3.650 3.960 0.001 0.000 0.287 61 G C 0.447 175.446 174.900 0.163 0.000 1.036 61 G CA 0.446 45.599 45.100 0.088 0.000 0.887 61 G HN 1.723 nan 8.290 nan 0.000 0.505 62 F N -2.167 117.768 119.950 -0.025 0.000 3.109 62 F HA -0.336 4.192 4.527 0.001 0.000 0.278 62 F C 1.764 177.501 175.800 -0.104 0.000 0.890 62 F CA 1.700 59.674 58.000 -0.043 0.000 0.972 62 F CB -1.473 37.509 39.000 -0.029 0.000 1.070 62 F HN 0.551 nan 8.300 nan 0.000 0.578 63 M N 0.851 120.432 119.600 -0.031 0.000 2.110 63 M HA -0.271 4.209 4.480 0.001 0.000 0.257 63 M C 0.987 177.030 176.300 -0.429 0.000 1.071 63 M CA 3.012 58.194 55.300 -0.197 0.000 1.096 63 M CB -0.237 32.282 32.600 -0.134 0.000 1.300 63 M HN 0.443 nan 8.290 nan 0.000 0.411 64 Q N -0.196 119.240 119.800 -0.605 0.000 2.451 64 Q HA -0.140 4.200 4.340 0.001 0.000 0.334 64 Q C -2.129 173.201 176.000 -1.116 0.000 1.462 64 Q CA 0.269 55.261 55.803 -1.353 0.000 0.876 64 Q CB -1.672 26.464 28.738 -1.004 0.000 1.125 64 Q HN 0.473 nan 8.270 nan 0.000 0.358 65 P HA -0.004 nan 4.420 nan 0.000 0.261 65 P C -0.461 176.665 177.300 -0.290 0.000 1.352 65 P CA 0.196 63.049 63.100 -0.411 0.000 0.891 65 P CB -0.203 31.380 31.700 -0.196 0.000 1.383 66 W N 0.722 121.933 121.300 -0.150 0.000 2.313 66 W HA 0.602 5.263 4.660 0.001 0.000 0.328 66 W C -0.655 175.545 176.519 -0.533 0.000 1.197 66 W CA -0.898 56.247 57.345 -0.334 0.000 1.235 66 W CB -0.481 28.747 29.460 -0.386 0.000 1.158 66 W HN -0.235 nan 8.180 nan 0.000 0.578 67 N N 1.035 119.515 118.700 -0.367 0.000 2.225 67 N HA 0.539 5.280 4.740 0.001 0.000 0.298 67 N C -1.922 173.248 175.510 -0.566 0.000 1.076 67 N CA -0.720 52.090 53.050 -0.399 0.000 0.792 67 N CB 1.525 39.913 38.487 -0.165 0.000 1.498 67 N HN 0.265 nan 8.380 nan 0.000 0.474 68 F N 1.147 121.105 119.950 0.013 0.000 2.375 68 F HA 0.372 4.899 4.527 0.001 0.000 0.361 68 F C -0.201 175.543 175.800 -0.095 0.000 1.117 68 F CA -0.941 57.017 58.000 -0.070 0.000 1.037 68 F CB 0.983 39.930 39.000 -0.088 0.000 1.192 68 F HN 0.060 nan 8.300 nan 0.000 0.452 69 V N 5.469 125.386 119.914 0.004 0.000 2.320 69 V HA 0.212 4.333 4.120 0.001 0.000 0.265 69 V C 0.304 176.338 176.094 -0.100 0.000 1.048 69 V CA -0.613 61.662 62.300 -0.042 0.000 0.865 69 V CB 0.382 32.170 31.823 -0.058 0.000 1.043 69 V HN 0.551 nan 8.190 nan 0.000 0.474 70 L N 5.302 126.481 121.223 -0.073 0.000 2.410 70 L HA 0.362 4.702 4.340 0.001 0.000 0.273 70 L C -0.228 176.583 176.870 -0.099 0.000 1.152 70 L CA -0.024 54.747 54.840 -0.114 0.000 0.855 70 L CB 0.921 42.927 42.059 -0.089 0.000 1.129 70 L HN 0.319 nan 8.230 nan 0.000 0.463 71 V N 4.929 124.766 119.914 -0.129 0.000 2.443 71 V HA 0.393 4.514 4.120 0.001 0.000 0.293 71 V C 0.247 176.325 176.094 -0.027 0.000 1.021 71 V CA -0.535 61.738 62.300 -0.045 0.000 0.848 71 V CB 1.571 33.399 31.823 0.009 0.000 0.998 71 V HN 0.902 nan 8.190 nan 0.000 0.424 72 R N 2.794 123.292 120.500 -0.003 0.000 2.599 72 R HA 0.429 4.769 4.340 0.001 0.000 0.451 72 R C -0.547 175.763 176.300 0.016 0.000 0.988 72 R CA -0.639 55.459 56.100 -0.003 0.000 1.085 72 R CB 0.694 30.978 30.300 -0.028 0.000 1.452 72 R HN 0.461 nan 8.270 nan 0.000 0.596 73 Q N 1.264 121.086 119.800 0.036 0.000 2.325 73 Q HA 0.201 4.541 4.340 0.001 0.000 0.270 73 Q C -0.101 175.926 176.000 0.046 0.000 1.020 73 Q CA -0.415 55.409 55.803 0.034 0.000 0.785 73 Q CB 2.107 30.863 28.738 0.029 0.000 1.259 73 Q HN 0.097 nan 8.270 nan 0.000 0.452 74 D N 1.768 122.187 120.400 0.032 0.000 2.149 74 D HA -0.230 4.411 4.640 0.001 0.000 0.194 74 D C 1.073 177.388 176.300 0.026 0.000 1.001 74 D CA 1.425 55.441 54.000 0.027 0.000 0.849 74 D CB 0.561 41.366 40.800 0.008 0.000 0.939 74 D HN 0.526 nan 8.370 nan 0.000 0.449 75 E N 0.296 120.509 120.200 0.022 0.000 2.108 75 E HA -0.207 4.143 4.350 0.001 0.000 0.203 75 E C 2.316 178.936 176.600 0.033 0.000 1.022 75 E CA 1.949 58.361 56.400 0.020 0.000 0.823 75 E CB -0.794 28.917 29.700 0.018 0.000 0.744 75 E HN 0.530 nan 8.360 nan 0.000 0.456 76 T N -1.070 113.516 114.554 0.053 0.000 2.809 76 T HA -0.023 4.327 4.350 0.001 0.000 0.260 76 T C 2.072 176.830 174.700 0.096 0.000 1.039 76 T CA 0.764 62.910 62.100 0.077 0.000 1.141 76 T CB -0.216 68.716 68.868 0.107 0.000 0.869 76 T HN 0.021 nan 8.240 nan 0.000 0.437 77 R N 0.989 121.560 120.500 0.118 0.000 2.112 77 R HA -0.179 4.162 4.340 0.001 0.000 0.242 77 R C 2.673 179.056 176.300 0.139 0.000 1.137 77 R CA 2.116 58.307 56.100 0.151 0.000 0.944 77 R CB -0.394 29.994 30.300 0.146 0.000 0.857 77 R HN 0.449 nan 8.270 nan 0.000 0.435 78 E N 0.820 121.067 120.200 0.077 0.000 2.038 78 E HA -0.197 4.153 4.350 0.001 0.000 0.195 78 E C 1.593 178.261 176.600 0.115 0.000 1.000 78 E CA 1.806 58.237 56.400 0.052 0.000 0.803 78 E CB 0.026 29.704 29.700 -0.037 0.000 0.750 78 E HN 0.194 nan 8.360 nan 0.000 0.448 79 K N -0.394 120.045 120.400 0.066 0.000 2.218 79 K HA -0.147 4.173 4.320 0.001 0.000 0.205 79 K C 2.064 178.694 176.600 0.050 0.000 1.046 79 K CA 1.315 57.634 56.287 0.054 0.000 0.933 79 K CB -0.126 32.390 32.500 0.027 0.000 0.728 79 K HN 0.056 nan 8.250 nan 0.000 0.454 80 V N -0.058 119.871 119.914 0.025 0.000 2.255 80 V HA -0.208 3.912 4.120 0.001 0.000 0.243 80 V C 1.851 177.995 176.094 0.083 0.000 1.038 80 V CA 1.526 63.769 62.300 -0.095 0.000 1.008 80 V CB -0.675 30.943 31.823 -0.341 0.000 0.645 80 V HN 0.407 nan 8.190 nan 0.000 0.449 81 W N 0.549 121.830 121.300 -0.030 0.000 2.288 81 W HA -0.391 4.269 4.660 0.000 0.000 0.346 81 W C 2.752 179.347 176.519 0.127 0.000 1.402 81 W CA 2.927 60.318 57.345 0.076 0.000 1.311 81 W CB -0.775 28.723 29.460 0.064 0.000 1.100 81 W HN 0.201 nan 8.180 nan 0.000 0.468 82 Q N -0.680 119.356 119.800 0.393 0.000 2.082 82 Q HA -0.270 4.070 4.340 0.001 0.000 0.211 82 Q C 2.308 178.406 176.000 0.163 0.000 1.002 82 Q CA 2.866 58.816 55.803 0.245 0.000 0.868 82 Q CB -1.391 27.449 28.738 0.170 0.000 0.931 82 Q HN 0.388 nan 8.270 nan 0.000 0.414 83 A N -0.656 122.257 122.820 0.155 0.000 1.986 83 A HA -0.215 4.106 4.320 0.001 0.000 0.220 83 A C 1.910 179.652 177.584 0.263 0.000 1.171 83 A CA 1.719 53.857 52.037 0.167 0.000 0.640 83 A CB -0.737 18.295 19.000 0.053 0.000 0.811 83 A HN 0.488 nan 8.150 nan 0.000 0.451 84 F N -0.198 119.813 119.950 0.102 0.000 2.220 84 F HA 0.064 4.592 4.527 0.001 0.000 0.290 84 F C 2.220 177.953 175.800 -0.111 0.000 1.080 84 F CA 1.685 59.655 58.000 -0.050 0.000 1.318 84 F CB -0.455 38.404 39.000 -0.235 0.000 1.063 84 F HN 0.244 nan 8.300 nan 0.000 0.498 85 Q N 0.991 120.595 119.800 -0.327 0.000 2.124 85 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 85 Q C 2.137 178.007 176.000 -0.215 0.000 0.977 85 Q CA 1.779 57.355 55.803 -0.380 0.000 0.850 85 Q CB -0.294 28.418 28.738 -0.043 0.000 0.901 85 Q HN 0.387 nan 8.270 nan 0.000 0.429 86 R N -1.112 119.345 120.500 -0.072 0.000 2.275 86 R HA 0.173 4.514 4.340 0.001 0.000 0.199 86 R C 1.519 177.805 176.300 -0.024 0.000 0.989 86 R CA 0.724 56.817 56.100 -0.012 0.000 1.016 86 R CB 0.173 30.510 30.300 0.062 0.000 0.918 86 R HN 0.217 nan 8.270 nan 0.000 0.473 87 A N 0.563 123.320 122.820 -0.104 0.000 2.140 87 A HA -0.020 4.301 4.320 0.001 0.000 0.209 87 A C 1.685 179.147 177.584 -0.204 0.000 1.181 87 A CA 0.233 52.184 52.037 -0.143 0.000 0.824 87 A CB -0.050 18.833 19.000 -0.194 0.000 0.879 87 A HN 0.158 nan 8.150 nan 0.000 0.480 88 N N 0.821 119.289 118.700 -0.387 0.000 2.270 88 N HA -0.112 4.628 4.740 0.001 0.000 0.181 88 N C 0.721 176.145 175.510 -0.143 0.000 1.016 88 N CA 1.558 54.381 53.050 -0.379 0.000 0.870 88 N CB -0.147 37.761 38.487 -0.965 0.000 0.979 88 N HN 0.312 nan 8.380 nan 0.000 0.431 89 D N 0.041 120.347 120.400 -0.157 0.000 2.264 89 D HA -0.075 4.565 4.640 0.001 0.000 0.208 89 D C 1.438 177.677 176.300 -0.100 0.000 0.966 89 D CA 0.736 54.682 54.000 -0.091 0.000 0.864 89 D CB -0.024 40.737 40.800 -0.064 0.000 0.933 89 D HN 0.533 nan 8.370 nan 0.000 0.499 90 E N 0.502 120.643 120.200 -0.100 0.000 2.060 90 E HA 0.040 4.390 4.350 0.001 0.000 0.189 90 E C 2.102 178.600 176.600 -0.169 0.000 0.974 90 E CA 0.734 57.078 56.400 -0.094 0.000 0.808 90 E CB -0.016 29.667 29.700 -0.029 0.000 0.768 90 E HN 0.164 nan 8.360 nan 0.000 0.453 91 A N 1.718 124.432 122.820 -0.176 0.000 1.972 91 A HA -0.075 4.245 4.320 0.001 0.000 0.219 91 A C 2.372 179.587 177.584 -0.615 0.000 1.169 91 A CA 1.589 53.477 52.037 -0.249 0.000 0.635 91 A CB -0.542 18.453 19.000 -0.009 0.000 0.810 91 A HN 0.272 nan 8.150 nan 0.000 0.446 92 A N -0.098 122.334 122.820 -0.646 0.000 1.855 92 A HA -0.089 4.231 4.320 0.001 0.000 0.215 92 A C 1.594 178.959 177.584 -0.366 0.000 1.191 92 A CA 1.605 53.186 52.037 -0.760 0.000 0.613 92 A CB -0.472 18.400 19.000 -0.213 0.000 0.829 92 A HN 0.433 nan 8.150 nan 0.000 0.442 93 E N -0.557 119.494 120.200 -0.247 0.000 3.265 93 E HA 0.100 4.450 4.350 0.001 0.000 0.262 93 E C 0.458 176.911 176.600 -0.245 0.000 1.480 93 E CA 0.449 56.746 56.400 -0.172 0.000 1.548 93 E CB -0.742 28.890 29.700 -0.114 0.000 1.330 93 E HN 0.586 nan 8.360 nan 0.000 0.431 94 M N -0.313 119.045 119.600 -0.404 0.000 2.346 94 M HA 0.224 4.704 4.480 0.001 0.000 0.417 94 M C -0.959 174.913 176.300 -0.713 0.000 1.015 94 M CA -0.206 54.756 55.300 -0.562 0.000 0.968 94 M CB 0.737 32.892 32.600 -0.741 0.000 1.859 94 M HN -0.023 nan 8.290 nan 0.000 0.623 95 F N -0.622 119.286 119.950 -0.069 0.000 2.618 95 F HA 0.675 5.202 4.527 0.001 0.000 0.332 95 F C 0.464 176.266 175.800 0.004 0.000 1.061 95 F CA -1.261 56.737 58.000 -0.003 0.000 0.974 95 F CB 1.498 40.538 39.000 0.067 0.000 1.310 95 F HN -0.273 nan 8.300 nan 0.000 0.491 96 S N -0.307 115.540 115.700 0.246 0.000 2.593 96 S HA 0.597 5.067 4.470 0.001 0.000 0.297 96 S C 0.786 175.448 174.600 0.103 0.000 1.112 96 S CA 0.063 58.339 58.200 0.125 0.000 1.043 96 S CB 1.023 64.272 63.200 0.082 0.000 1.054 96 S HN 1.149 nan 8.310 nan 0.000 0.516 97 G N 3.711 112.553 108.800 0.070 0.000 2.714 97 G HA2 -0.410 3.551 3.960 0.001 0.000 0.368 97 G HA3 -0.410 3.551 3.960 0.001 0.000 0.368 97 G C 1.054 175.993 174.900 0.065 0.000 1.034 97 G CA 1.236 46.369 45.100 0.056 0.000 0.867 97 G HN 0.800 nan 8.290 nan 0.000 0.751 98 E N 0.425 120.653 120.200 0.047 0.000 2.028 98 E HA -0.155 4.195 4.350 0.001 0.000 0.191 98 E C 2.639 179.281 176.600 0.071 0.000 0.988 98 E CA 1.817 58.244 56.400 0.046 0.000 0.799 98 E CB -0.299 29.411 29.700 0.016 0.000 0.755 98 E HN 0.352 nan 8.360 nan 0.000 0.447 99 R N 1.185 121.709 120.500 0.040 0.000 2.115 99 R HA -0.179 4.161 4.340 0.001 0.000 0.239 99 R C 2.409 178.830 176.300 0.202 0.000 1.133 99 R CA 2.328 58.445 56.100 0.030 0.000 0.935 99 R CB -0.918 29.344 30.300 -0.063 0.000 0.853 99 R HN 0.241 nan 8.270 nan 0.000 0.433 100 Q N -1.055 118.890 119.800 0.242 0.000 2.443 100 Q HA -0.094 4.246 4.340 0.001 0.000 0.213 100 Q C 0.908 177.053 176.000 0.240 0.000 0.982 100 Q CA 1.533 57.517 55.803 0.302 0.000 0.894 100 Q CB 0.066 28.932 28.738 0.214 0.000 0.947 100 Q HN 0.486 nan 8.270 nan 0.000 0.480 101 A N -0.643 122.292 122.820 0.191 0.000 2.288 101 A HA 0.077 4.397 4.320 0.001 0.000 0.216 101 A C 1.680 179.362 177.584 0.163 0.000 1.199 101 A CA 0.119 52.248 52.037 0.154 0.000 0.891 101 A CB 0.266 19.328 19.000 0.103 0.000 0.923 101 A HN 0.049 nan 8.150 nan 0.000 0.500 102 K N -1.291 119.238 120.400 0.215 0.000 2.356 102 K HA 0.116 4.436 4.320 0.001 0.000 0.195 102 K C 1.298 178.037 176.600 0.232 0.000 1.037 102 K CA 0.593 57.018 56.287 0.230 0.000 1.014 102 K CB -0.602 32.062 32.500 0.274 0.000 0.815 102 K HN 0.473 nan 8.250 nan 0.000 0.507 103 Y N 0.359 120.734 120.300 0.124 0.000 2.220 103 Y HA -0.022 4.528 4.550 0.001 0.000 0.291 103 Y C 1.987 177.838 175.900 -0.081 0.000 1.129 103 Y CA 1.531 59.569 58.100 -0.102 0.000 1.161 103 Y CB 0.183 38.664 38.460 0.036 0.000 0.997 103 Y HN -0.050 nan 8.280 nan 0.000 0.522 104 R N -0.028 120.591 120.500 0.198 0.000 2.299 104 R HA -0.037 4.303 4.340 0.001 0.000 0.197 104 R C 1.828 178.141 176.300 0.021 0.000 0.971 104 R CA 0.938 57.100 56.100 0.104 0.000 1.030 104 R CB -0.110 30.274 30.300 0.140 0.000 0.932 104 R HN 0.456 nan 8.270 nan 0.000 0.477 105 S N -0.747 114.962 115.700 0.015 0.000 2.558 105 S HA 0.137 4.608 4.470 0.001 0.000 0.217 105 S C 0.701 175.279 174.600 -0.037 0.000 0.975 105 S CA -0.243 57.964 58.200 0.011 0.000 0.912 105 S CB 0.090 63.316 63.200 0.044 0.000 0.776 105 S HN 0.075 nan 8.310 nan 0.000 0.526 106 L N 1.494 122.642 121.223 -0.125 0.000 2.360 106 L HA 0.532 4.872 4.340 0.001 0.000 0.271 106 L C 0.081 176.847 176.870 -0.172 0.000 1.057 106 L CA -0.889 53.837 54.840 -0.189 0.000 0.803 106 L CB 0.793 42.629 42.059 -0.371 0.000 1.207 106 L HN -0.086 nan 8.230 nan 0.000 0.445 107 K N 3.128 123.440 120.400 -0.147 0.000 2.240 107 K HA 0.395 4.715 4.320 0.001 0.000 0.271 107 K C 0.130 176.633 176.600 -0.163 0.000 1.018 107 K CA -0.082 56.139 56.287 -0.110 0.000 0.874 107 K CB 1.452 33.913 32.500 -0.065 0.000 1.098 107 K HN 0.536 nan 8.250 nan 0.000 0.458 108 L N 1.609 122.749 121.223 -0.138 0.000 2.766 108 L HA 0.143 4.483 4.340 0.001 0.000 0.242 108 L C 0.317 176.934 176.870 -0.422 0.000 1.136 108 L CA -0.140 54.574 54.840 -0.209 0.000 0.933 108 L CB 0.218 42.232 42.059 -0.075 0.000 1.241 108 L HN 0.579 nan 8.230 nan 0.000 0.522 109 E N -0.880 119.093 120.200 -0.378 0.000 2.433 109 E HA 0.722 5.073 4.350 0.001 0.000 0.264 109 E C -0.008 176.520 176.600 -0.120 0.000 0.960 109 E CA -0.484 55.631 56.400 -0.475 0.000 0.866 109 E CB 1.258 30.387 29.700 -0.952 0.000 1.615 109 E HN -0.115 nan 8.360 nan 0.000 0.442 110 G N -0.304 108.494 108.800 -0.004 0.000 4.990 110 G HA2 0.129 4.089 3.960 0.001 0.000 0.221 110 G HA3 0.129 4.089 3.960 0.001 0.000 0.221 110 G C 0.352 175.396 174.900 0.241 0.000 0.986 110 G CA -0.023 45.229 45.100 0.253 0.000 1.002 110 G HN 0.397 nan 8.290 nan 0.000 0.531 111 I N 0.086 120.751 120.570 0.159 0.000 2.113 111 I HA -0.119 4.052 4.170 0.001 0.000 0.238 111 I C 2.662 178.971 176.117 0.321 0.000 1.070 111 I CA 1.416 62.855 61.300 0.231 0.000 1.332 111 I CB -0.090 37.982 38.000 0.120 0.000 1.044 111 I HN 0.264 nan 8.210 nan 0.000 0.402 112 R N 1.491 122.286 120.500 0.491 0.000 2.189 112 R HA -0.167 4.173 4.340 0.001 0.000 0.218 112 R C 2.197 178.625 176.300 0.213 0.000 1.074 112 R CA 1.347 57.634 56.100 0.312 0.000 0.991 112 R CB 0.011 30.422 30.300 0.185 0.000 0.883 112 R HN 0.226 nan 8.270 nan 0.000 0.457 113 K N -0.054 120.504 120.400 0.263 0.000 2.211 113 K HA 0.161 4.481 4.320 0.001 0.000 0.201 113 K C -0.065 176.646 176.600 0.185 0.000 1.052 113 K CA 0.591 57.018 56.287 0.233 0.000 0.973 113 K CB 0.276 32.956 32.500 0.300 0.000 0.766 113 K HN 0.171 nan 8.250 nan 0.000 0.466 114 A N 2.048 124.914 122.820 0.077 0.000 2.409 114 A HA 0.247 4.568 4.320 0.001 0.000 0.267 114 A C -2.016 175.465 177.584 -0.173 0.000 1.127 114 A CA -1.417 50.449 52.037 -0.284 0.000 0.795 114 A CB 0.363 18.834 19.000 -0.880 0.000 1.061 114 A HN 0.138 nan 8.150 nan 0.000 0.502 115 P HA -0.140 nan 4.420 nan 0.000 0.211 115 P C 0.414 177.644 177.300 -0.117 0.000 1.181 115 P CA 0.852 63.900 63.100 -0.086 0.000 0.929 115 P CB 0.058 31.718 31.700 -0.067 0.000 0.789 116 L N -1.622 119.483 121.223 -0.195 0.000 2.322 116 L HA 0.588 4.929 4.340 0.001 0.000 0.279 116 L C -0.264 176.454 176.870 -0.254 0.000 1.036 116 L CA -0.311 54.410 54.840 -0.198 0.000 0.807 116 L CB 1.498 43.428 42.059 -0.216 0.000 1.226 116 L HN -0.214 nan 8.230 nan 0.000 0.433 117 S N 4.476 120.035 115.700 -0.235 0.000 2.542 117 S HA 0.809 5.280 4.470 0.001 0.000 0.293 117 S C -0.990 173.303 174.600 -0.512 0.000 1.089 117 S CA -0.600 57.389 58.200 -0.353 0.000 0.961 117 S CB 0.891 64.014 63.200 -0.127 0.000 1.062 117 S HN 0.536 nan 8.310 nan 0.000 0.483 118 I N 2.566 122.699 120.570 -0.728 0.000 2.500 118 I HA 0.321 4.491 4.170 0.001 0.000 0.286 118 I C -0.747 174.927 176.117 -0.739 0.000 1.063 118 I CA -0.593 60.347 61.300 -0.601 0.000 1.062 118 I CB 1.756 39.524 38.000 -0.386 0.000 1.223 118 I HN 0.594 nan 8.210 nan 0.000 0.435 119 C N 8.095 127.020 119.300 -0.624 0.000 2.192 119 C HA 0.425 4.885 4.460 0.001 0.000 0.337 119 C C 0.512 175.376 174.990 -0.210 0.000 1.103 119 C CA -0.342 58.416 59.018 -0.432 0.000 1.581 119 C CB -0.822 26.765 27.740 -0.255 0.000 2.070 119 C HN 0.509 nan 8.230 nan 0.000 0.485 120 V N 7.697 127.485 119.914 -0.209 0.000 2.446 120 V HA 0.299 4.419 4.120 0.001 0.000 0.276 120 V C 1.054 177.085 176.094 -0.106 0.000 1.030 120 V CA 0.344 62.560 62.300 -0.139 0.000 1.033 120 V CB 0.625 32.352 31.823 -0.161 0.000 0.993 120 V HN 0.960 nan 8.190 nan 0.000 0.477 121 T N 1.582 116.071 114.554 -0.110 0.000 2.919 121 T HA 0.634 4.984 4.350 0.001 0.000 0.282 121 T C -0.424 174.273 174.700 -0.004 0.000 1.020 121 T CA -0.819 61.256 62.100 -0.041 0.000 0.994 121 T CB 1.927 70.769 68.868 -0.044 0.000 1.180 121 T HN 0.734 nan 8.240 nan 0.000 0.566 122 C N 2.172 121.488 119.300 0.026 0.000 2.727 122 C HA 0.448 4.909 4.460 0.001 0.000 0.369 122 C C -0.933 174.078 174.990 0.035 0.000 1.067 122 C CA -0.752 58.291 59.018 0.042 0.000 1.273 122 C CB -0.166 27.627 27.740 0.088 0.000 1.778 122 C HN 1.015 nan 8.230 nan 0.000 0.467 123 D N 4.749 125.154 120.400 0.008 0.000 2.336 123 D HA 0.172 4.812 4.640 0.001 0.000 0.249 123 D C 1.164 177.465 176.300 0.002 0.000 1.213 123 D CA -0.172 53.850 54.000 0.037 0.000 0.870 123 D CB 1.009 41.798 40.800 -0.017 0.000 1.076 123 D HN 0.617 nan 8.370 nan 0.000 0.483 124 R N 2.145 122.667 120.500 0.038 0.000 2.152 124 R HA -0.074 4.267 4.340 0.001 0.000 0.232 124 R C 1.611 177.896 176.300 -0.025 0.000 1.117 124 R CA 0.990 57.097 56.100 0.012 0.000 0.981 124 R CB -1.057 29.264 30.300 0.036 0.000 0.870 124 R HN 0.523 nan 8.270 nan 0.000 0.451 125 T N -2.554 111.966 114.554 -0.058 0.000 3.174 125 T HA 0.222 4.573 4.350 0.001 0.000 0.269 125 T C 0.679 175.303 174.700 -0.125 0.000 1.017 125 T CA -0.608 61.438 62.100 -0.091 0.000 0.899 125 T CB 0.372 69.176 68.868 -0.107 0.000 1.077 125 T HN 0.041 nan 8.240 nan 0.000 0.552 126 R N 0.699 121.121 120.500 -0.131 0.000 2.738 126 R HA 0.437 4.777 4.340 0.001 0.000 0.268 126 R C 1.392 177.615 176.300 -0.128 0.000 1.062 126 R CA 1.246 57.255 56.100 -0.150 0.000 1.158 126 R CB -0.366 29.829 30.300 -0.176 0.000 1.046 126 R HN 0.405 nan 8.270 nan 0.000 0.493 127 G N 0.878 109.600 108.800 -0.130 0.000 2.168 127 G HA2 -0.161 3.799 3.960 0.001 0.000 0.257 127 G HA3 -0.161 3.799 3.960 0.001 0.000 0.257 127 G C 0.535 175.388 174.900 -0.079 0.000 0.997 127 G CA 0.440 45.477 45.100 -0.105 0.000 0.708 127 G HN 1.437 nan 8.290 nan 0.000 0.520 128 G N -2.061 106.688 108.800 -0.085 0.000 2.756 128 G HA2 0.343 4.303 3.960 0.001 0.000 0.678 128 G HA3 0.343 4.303 3.960 0.001 0.000 0.678 128 G C 1.101 175.962 174.900 -0.064 0.000 1.349 128 G CA 0.833 45.891 45.100 -0.070 0.000 0.847 128 G HN 1.864 nan 8.290 nan 0.000 0.548 129 A N -0.501 122.287 122.820 -0.053 0.000 1.851 129 A HA 0.326 4.646 4.320 0.001 0.000 0.216 129 A C 1.947 179.509 177.584 -0.037 0.000 1.195 129 A CA 4.040 56.050 52.037 -0.045 0.000 0.622 129 A CB -1.133 17.845 19.000 -0.037 0.000 0.831 129 A HN 2.446 nan 8.150 nan 0.000 0.444 130 V N -4.450 115.446 119.914 -0.031 0.000 3.234 130 V HA 0.811 4.932 4.120 0.001 0.000 0.317 130 V C 0.338 176.422 176.094 -0.017 0.000 1.081 130 V CA -0.281 62.007 62.300 -0.019 0.000 1.037 130 V CB 0.997 32.813 31.823 -0.013 0.000 1.148 130 V HN 0.709 nan 8.190 nan 0.000 0.453 131 V N 0.210 120.123 119.914 -0.003 0.000 3.225 131 V HA 0.318 4.439 4.120 0.001 0.000 0.298 131 V C 0.571 176.676 176.094 0.018 0.000 1.674 131 V CA -0.224 62.077 62.300 0.001 0.000 1.015 131 V CB 1.588 33.406 31.823 -0.009 0.000 1.104 131 V HN 0.851 nan 8.190 nan 0.000 0.482 132 L N 1.380 122.616 121.223 0.022 0.000 1.990 132 L HA 0.036 4.377 4.340 0.001 0.000 0.213 132 L C 2.202 179.089 176.870 0.029 0.000 1.072 132 L CA 3.091 57.947 54.840 0.027 0.000 0.755 132 L CB -0.807 41.270 42.059 0.030 0.000 0.889 132 L HN 0.869 nan 8.230 nan 0.000 0.432 133 G N -1.923 106.892 108.800 0.025 0.000 2.719 133 G HA2 -0.032 3.928 3.960 0.001 0.000 0.211 133 G HA3 -0.032 3.928 3.960 0.001 0.000 0.211 133 G C 0.798 175.712 174.900 0.024 0.000 1.140 133 G CA -0.293 44.820 45.100 0.022 0.000 0.790 133 G HN 0.047 nan 8.290 nan 0.000 0.529 134 R N 1.653 122.163 120.500 0.017 0.000 3.235 134 R HA 0.279 4.619 4.340 0.001 0.000 0.232 134 R C 0.673 176.988 176.300 0.025 0.000 1.475 134 R CA 0.548 56.653 56.100 0.009 0.000 1.405 134 R CB -0.481 29.812 30.300 -0.012 0.000 1.266 134 R HN 0.422 nan 8.270 nan 0.000 0.650 135 T N -4.536 110.061 114.554 0.070 0.000 3.100 135 T HA 0.149 4.500 4.350 0.001 0.000 0.255 135 T C 0.807 175.498 174.700 -0.015 0.000 0.893 135 T CA -0.056 62.085 62.100 0.069 0.000 0.882 135 T CB 0.108 69.082 68.868 0.175 0.000 1.266 135 T HN 0.384 nan 8.240 nan 0.000 0.528 136 H N 0.693 119.752 119.070 -0.017 0.000 2.067 136 H HA 0.469 5.026 4.556 0.001 0.000 0.220 136 H C 0.441 175.757 175.328 -0.021 0.000 0.883 136 H CA 0.072 56.111 56.048 -0.015 0.000 1.042 136 H CB 0.278 30.034 29.762 -0.011 0.000 1.305 136 H HN 0.202 nan 8.280 nan 0.000 0.430 137 N N 2.775 121.543 118.700 0.113 0.000 2.699 137 N HA 0.091 4.832 4.740 0.001 0.000 0.232 137 N C -2.427 173.069 175.510 -0.024 0.000 1.027 137 N CA -1.531 51.535 53.050 0.026 0.000 0.920 137 N CB 1.081 39.573 38.487 0.008 0.000 1.148 137 N HN 0.164 nan 8.380 nan 0.000 0.509 138 P HA 0.037 nan 4.420 nan 0.000 0.277 138 P C 0.112 177.360 177.300 -0.085 0.000 1.617 138 P CA 0.452 63.526 63.100 -0.044 0.000 0.829 138 P CB 0.196 31.882 31.700 -0.023 0.000 1.774 139 Q N -0.913 118.782 119.800 -0.175 0.000 2.431 139 Q HA 0.126 4.467 4.340 0.001 0.000 0.244 139 Q C 1.756 177.454 176.000 -0.503 0.000 0.880 139 Q CA 0.208 55.809 55.803 -0.337 0.000 0.954 139 Q CB -0.092 28.360 28.738 -0.476 0.000 1.105 139 Q HN 0.146 nan 8.270 nan 0.000 0.558 140 M N 2.143 121.503 119.600 -0.399 0.000 2.255 140 M HA -0.202 4.279 4.480 0.001 0.000 0.259 140 M C 1.535 177.802 176.300 -0.055 0.000 1.071 140 M CA 1.438 56.597 55.300 -0.236 0.000 1.074 140 M CB -1.171 31.381 32.600 -0.080 0.000 1.384 140 M HN 0.305 nan 8.290 nan 0.000 0.415 141 D N 0.225 120.595 120.400 -0.051 0.000 2.097 141 D HA -0.173 4.468 4.640 0.001 0.000 0.195 141 D C 2.166 178.526 176.300 0.100 0.000 0.989 141 D CA 1.199 55.213 54.000 0.023 0.000 0.827 141 D CB -0.819 39.979 40.800 -0.003 0.000 0.966 141 D HN 0.377 nan 8.370 nan 0.000 0.456 142 L N -0.436 120.835 121.223 0.081 0.000 1.976 142 L HA -0.219 4.121 4.340 0.001 0.000 0.209 142 L C 2.962 180.059 176.870 0.379 0.000 1.071 142 L CA 1.268 56.236 54.840 0.213 0.000 0.746 142 L CB -0.761 41.432 42.059 0.223 0.000 0.890 142 L HN -0.016 nan 8.230 nan 0.000 0.432 143 Y N 0.088 120.475 120.300 0.145 0.000 2.151 143 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 143 Y C 3.004 179.010 175.900 0.178 0.000 1.166 143 Y CA 0.940 59.131 58.100 0.152 0.000 1.163 143 Y CB -1.386 37.146 38.460 0.120 0.000 0.974 143 Y HN 0.148 nan 8.280 nan 0.000 0.511 144 S N -0.517 115.396 115.700 0.356 0.000 2.374 144 S HA -0.198 4.272 4.470 0.001 0.000 0.227 144 S C 2.100 176.954 174.600 0.423 0.000 1.037 144 S CA 1.916 60.335 58.200 0.364 0.000 1.024 144 S CB -0.518 62.881 63.200 0.332 0.000 0.861 144 S HN 0.571 nan 8.310 nan 0.000 0.456 145 T N 1.722 116.513 114.554 0.394 0.000 2.746 145 T HA -0.053 4.298 4.350 0.001 0.000 0.267 145 T C 1.906 176.725 174.700 0.198 0.000 1.039 145 T CA 1.188 63.497 62.100 0.347 0.000 1.142 145 T CB -0.423 68.608 68.868 0.271 0.000 0.866 145 T HN 0.204 nan 8.240 nan 0.000 0.444 146 V N 1.088 121.153 119.914 0.251 0.000 2.295 146 V HA -0.226 3.894 4.120 0.001 0.000 0.246 146 V C 2.879 179.084 176.094 0.184 0.000 1.049 146 V CA 1.381 63.836 62.300 0.258 0.000 1.024 146 V CB -0.921 31.084 31.823 0.305 0.000 0.648 146 V HN 0.603 nan 8.190 nan 0.000 0.447 147 C N 0.343 119.742 119.300 0.165 0.000 2.391 147 C HA -0.236 4.224 4.460 0.001 0.000 0.276 147 C C 3.094 178.091 174.990 0.012 0.000 1.217 147 C CA 1.102 60.184 59.018 0.106 0.000 1.766 147 C CB -1.450 26.367 27.740 0.128 0.000 2.046 147 C HN 0.656 nan 8.230 nan 0.000 0.475 148 A N 0.031 122.787 122.820 -0.106 0.000 1.933 148 A HA -0.072 4.248 4.320 0.001 0.000 0.218 148 A C 2.246 179.745 177.584 -0.143 0.000 1.175 148 A CA 2.105 53.967 52.037 -0.293 0.000 0.628 148 A CB -0.619 17.953 19.000 -0.714 0.000 0.814 148 A HN 0.402 nan 8.150 nan 0.000 0.444 149 V N -0.210 119.667 119.914 -0.061 0.000 2.295 149 V HA -0.296 3.824 4.120 0.001 0.000 0.246 149 V C 2.718 178.881 176.094 0.114 0.000 1.049 149 V CA 2.341 64.607 62.300 -0.057 0.000 1.024 149 V CB -0.883 30.880 31.823 -0.101 0.000 0.648 149 V HN 0.663 nan 8.190 nan 0.000 0.447 150 Q N 0.797 120.728 119.800 0.219 0.000 2.084 150 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 150 Q C 1.998 178.104 176.000 0.178 0.000 0.978 150 Q CA 2.051 58.030 55.803 0.293 0.000 0.844 150 Q CB -0.470 28.386 28.738 0.197 0.000 0.898 150 Q HN 0.656 nan 8.270 nan 0.000 0.426 151 N N -0.141 118.598 118.700 0.065 0.000 2.120 151 N HA -0.149 4.592 4.740 0.001 0.000 0.188 151 N C 1.560 177.082 175.510 0.021 0.000 1.024 151 N CA 1.179 54.241 53.050 0.019 0.000 0.852 151 N CB -0.389 38.078 38.487 -0.033 0.000 1.003 151 N HN 0.330 nan 8.380 nan 0.000 0.424 152 L N -0.749 120.465 121.223 -0.016 0.000 2.012 152 L HA -0.178 4.163 4.340 0.001 0.000 0.210 152 L C 2.155 179.059 176.870 0.056 0.000 1.073 152 L CA 1.349 56.154 54.840 -0.059 0.000 0.748 152 L CB -0.243 41.716 42.059 -0.166 0.000 0.891 152 L HN 0.280 nan 8.230 nan 0.000 0.431 153 W N -0.095 121.169 121.300 -0.061 0.000 2.321 153 W HA -0.248 4.412 4.660 0.001 0.000 0.306 153 W C 2.323 178.831 176.519 -0.018 0.000 1.217 153 W CA 1.231 58.562 57.345 -0.023 0.000 1.257 153 W CB -0.404 29.067 29.460 0.020 0.000 1.145 153 W HN 0.190 nan 8.180 nan 0.000 0.509 154 L N 0.018 121.363 121.223 0.205 0.000 2.072 154 L HA -0.076 4.264 4.340 0.001 0.000 0.205 154 L C 2.616 179.526 176.870 0.067 0.000 1.079 154 L CA 2.006 56.893 54.840 0.078 0.000 0.752 154 L CB -2.060 40.007 42.059 0.014 0.000 0.906 154 L HN -0.045 nan 8.230 nan 0.000 0.436 155 A N -0.062 122.790 122.820 0.053 0.000 1.877 155 A HA -0.145 4.175 4.320 0.001 0.000 0.216 155 A C 2.548 180.153 177.584 0.034 0.000 1.186 155 A CA 1.845 53.898 52.037 0.026 0.000 0.620 155 A CB -0.752 18.244 19.000 -0.006 0.000 0.822 155 A HN 0.369 nan 8.150 nan 0.000 0.443 156 A N -0.100 122.746 122.820 0.043 0.000 1.892 156 A HA -0.249 4.071 4.320 0.001 0.000 0.218 156 A C 2.178 179.809 177.584 0.078 0.000 1.188 156 A CA 2.494 54.552 52.037 0.035 0.000 0.631 156 A CB -0.521 18.504 19.000 0.042 0.000 0.822 156 A HN 0.507 nan 8.150 nan 0.000 0.447 157 R N 0.104 120.675 120.500 0.118 0.000 2.082 157 R HA -0.090 4.250 4.340 0.001 0.000 0.234 157 R C 2.211 178.561 176.300 0.083 0.000 1.136 157 R CA 2.277 58.442 56.100 0.108 0.000 0.935 157 R CB -1.146 29.206 30.300 0.087 0.000 0.842 157 R HN 0.411 nan 8.270 nan 0.000 0.430 158 A N 0.705 123.564 122.820 0.064 0.000 2.032 158 A HA -0.163 4.158 4.320 0.001 0.000 0.221 158 A C 1.634 179.260 177.584 0.070 0.000 1.165 158 A CA 1.898 53.970 52.037 0.058 0.000 0.645 158 A CB -0.480 18.547 19.000 0.046 0.000 0.807 158 A HN 0.470 nan 8.150 nan 0.000 0.453 159 E N -1.493 118.751 120.200 0.072 0.000 2.489 159 E HA 0.169 4.519 4.350 0.001 0.000 0.193 159 E C 1.296 177.991 176.600 0.159 0.000 1.057 159 E CA 0.649 57.104 56.400 0.092 0.000 0.866 159 E CB -0.224 29.500 29.700 0.040 0.000 0.916 159 E HN 0.814 nan 8.360 nan 0.000 0.500 160 G N 1.212 110.101 108.800 0.148 0.000 2.148 160 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 160 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 160 G C 0.323 175.364 174.900 0.234 0.000 0.981 160 G CA 0.452 45.673 45.100 0.203 0.000 0.670 160 G HN 0.176 nan 8.290 nan 0.000 0.528 161 V N 1.078 121.058 119.914 0.109 0.000 2.383 161 V HA 0.678 4.799 4.120 0.001 0.000 0.275 161 V C 1.239 177.401 176.094 0.113 0.000 1.036 161 V CA -0.098 62.207 62.300 0.009 0.000 0.889 161 V CB 1.283 33.005 31.823 -0.170 0.000 0.985 161 V HN 0.663 nan 8.190 nan 0.000 0.459 162 G N 3.786 112.714 108.800 0.213 0.000 2.503 162 G HA2 0.507 4.467 3.960 0.001 0.000 0.257 162 G HA3 0.507 4.467 3.960 0.001 0.000 0.257 162 G C -0.826 174.304 174.900 0.383 0.000 1.214 162 G CA -0.182 45.097 45.100 0.299 0.000 0.839 162 G HN 0.599 nan 8.290 nan 0.000 0.559 163 V N 0.562 120.672 119.914 0.326 0.000 2.733 163 V HA 0.733 4.854 4.120 0.001 0.000 0.306 163 V C 0.348 176.513 176.094 0.119 0.000 1.084 163 V CA -0.410 61.956 62.300 0.111 0.000 0.905 163 V CB 2.007 33.667 31.823 -0.272 0.000 1.010 163 V HN 1.135 nan 8.190 nan 0.000 0.424 164 G N 2.921 111.786 108.800 0.109 0.000 2.544 164 G HA2 0.520 4.480 3.960 0.001 0.000 0.313 164 G HA3 0.520 4.480 3.960 0.001 0.000 0.313 164 G C -1.506 173.392 174.900 -0.003 0.000 1.316 164 G CA -0.451 44.721 45.100 0.119 0.000 0.944 164 G HN 0.598 nan 8.290 nan 0.000 0.489 165 W N 3.764 124.926 121.300 -0.229 0.000 2.316 165 W HA 0.564 5.224 4.660 0.001 0.000 0.311 165 W C -1.262 175.184 176.519 -0.121 0.000 1.217 165 W CA -0.925 56.291 57.345 -0.215 0.000 1.199 165 W CB 1.608 30.943 29.460 -0.207 0.000 1.202 165 W HN 0.234 nan 8.180 nan 0.000 0.528 166 V N 6.445 126.580 119.914 0.368 0.000 2.325 166 V HA 0.109 4.230 4.120 0.001 0.000 0.280 166 V C 0.514 176.592 176.094 -0.026 0.000 1.016 166 V CA -0.442 61.868 62.300 0.016 0.000 0.818 166 V CB 0.977 32.665 31.823 -0.225 0.000 1.019 166 V HN 0.582 nan 8.190 nan 0.000 0.434 167 S N 4.192 119.851 115.700 -0.068 0.000 2.624 167 S HA 0.467 4.937 4.470 0.001 0.000 0.246 167 S C -0.058 174.373 174.600 -0.283 0.000 1.072 167 S CA -0.266 57.898 58.200 -0.060 0.000 1.045 167 S CB -0.243 63.070 63.200 0.188 0.000 0.851 167 S HN 0.526 nan 8.310 nan 0.000 0.480 168 I N 3.820 124.032 120.570 -0.596 0.000 2.442 168 I HA 0.528 4.698 4.170 0.001 0.000 0.279 168 I C -1.073 174.894 176.117 -0.250 0.000 1.081 168 I CA -0.677 60.480 61.300 -0.239 0.000 1.197 168 I CB 0.216 38.288 38.000 0.121 0.000 1.394 168 I HN 0.393 nan 8.210 nan 0.000 0.488 169 F N 2.570 122.522 119.950 0.003 0.000 2.919 169 F HA 0.286 4.813 4.527 0.001 0.000 0.330 169 F C -1.007 174.688 175.800 -0.175 0.000 1.136 169 F CA -1.624 56.299 58.000 -0.129 0.000 0.901 169 F CB 0.189 39.178 39.000 -0.018 0.000 1.321 169 F HN 0.090 nan 8.300 nan 0.000 0.449 170 H N 1.938 121.176 119.070 0.280 0.000 3.017 170 H HA 0.152 4.708 4.556 0.001 0.000 0.276 170 H C 1.128 176.465 175.328 0.016 0.000 1.062 170 H CA 0.855 56.980 56.048 0.128 0.000 1.486 170 H CB 1.325 31.123 29.762 0.062 0.000 1.507 170 H HN 0.939 nan 8.280 nan 0.000 0.508 171 E N 2.913 123.199 120.200 0.143 0.000 2.068 171 E HA -0.246 4.104 4.350 0.001 0.000 0.207 171 E C 1.529 178.115 176.600 -0.023 0.000 1.032 171 E CA 2.066 58.484 56.400 0.030 0.000 0.839 171 E CB 0.281 30.040 29.700 0.097 0.000 0.758 171 E HN 0.599 nan 8.360 nan 0.000 0.457 172 S N 0.713 116.433 115.700 0.033 0.000 2.406 172 S HA -0.305 4.166 4.470 0.001 0.000 0.242 172 S C 1.714 176.299 174.600 -0.026 0.000 1.079 172 S CA 1.858 60.062 58.200 0.006 0.000 1.133 172 S CB -0.603 62.607 63.200 0.016 0.000 1.005 172 S HN 0.380 nan 8.310 nan 0.000 0.443 173 E N 0.004 120.193 120.200 -0.017 0.000 2.219 173 E HA -0.159 4.191 4.350 0.001 0.000 0.198 173 E C 1.814 178.342 176.600 -0.120 0.000 0.998 173 E CA 1.050 57.420 56.400 -0.049 0.000 0.818 173 E CB -0.199 29.495 29.700 -0.010 0.000 0.741 173 E HN 0.493 nan 8.360 nan 0.000 0.477 174 I N 0.465 120.916 120.570 -0.198 0.000 2.628 174 I HA -0.098 4.073 4.170 0.001 0.000 0.255 174 I C 2.071 178.138 176.117 -0.082 0.000 1.119 174 I CA 0.562 61.735 61.300 -0.212 0.000 1.448 174 I CB -1.005 36.763 38.000 -0.387 0.000 1.133 174 I HN -0.060 nan 8.210 nan 0.000 0.438 175 K N 1.849 122.210 120.400 -0.065 0.000 2.020 175 K HA -0.157 4.163 4.320 0.001 0.000 0.212 175 K C 2.205 178.787 176.600 -0.030 0.000 1.050 175 K CA 1.893 58.160 56.287 -0.033 0.000 0.929 175 K CB -0.482 32.001 32.500 -0.029 0.000 0.714 175 K HN 0.322 nan 8.250 nan 0.000 0.443 176 A N 1.727 124.526 122.820 -0.034 0.000 1.902 176 A HA -0.152 4.168 4.320 0.001 0.000 0.217 176 A C 2.210 179.782 177.584 -0.020 0.000 1.181 176 A CA 1.356 53.376 52.037 -0.027 0.000 0.623 176 A CB -0.613 18.372 19.000 -0.026 0.000 0.818 176 A HN 0.356 nan 8.150 nan 0.000 0.443 177 I N -0.828 119.729 120.570 -0.023 0.000 2.286 177 I HA -0.153 4.017 4.170 0.001 0.000 0.248 177 I C 1.392 177.515 176.117 0.010 0.000 1.115 177 I CA 1.314 62.609 61.300 -0.009 0.000 1.392 177 I CB 0.032 38.020 38.000 -0.020 0.000 1.065 177 I HN 0.280 nan 8.210 nan 0.000 0.418 178 L N 0.415 121.649 121.223 0.018 0.000 2.700 178 L HA 0.301 4.642 4.340 0.001 0.000 0.234 178 L C 1.431 178.307 176.870 0.010 0.000 1.156 178 L CA 0.539 55.398 54.840 0.032 0.000 0.946 178 L CB -0.011 42.088 42.059 0.066 0.000 1.216 178 L HN 0.483 nan 8.230 nan 0.000 0.493 179 G N 0.881 109.678 108.800 -0.004 0.000 2.189 179 G HA2 -0.314 3.646 3.960 0.001 0.000 0.267 179 G HA3 -0.314 3.646 3.960 0.001 0.000 0.267 179 G C 0.454 175.336 174.900 -0.030 0.000 0.975 179 G CA -0.109 44.982 45.100 -0.016 0.000 0.644 179 G HN 0.332 nan 8.290 nan 0.000 0.537 180 I N 1.988 122.542 120.570 -0.028 0.000 2.821 180 I HA 0.014 4.184 4.170 0.001 0.000 0.294 180 I C -0.192 175.874 176.117 -0.085 0.000 1.210 180 I CA -1.092 60.180 61.300 -0.046 0.000 1.430 180 I CB 0.483 38.466 38.000 -0.029 0.000 1.356 180 I HN 0.058 nan 8.210 nan 0.000 0.563 181 P HA -0.069 nan 4.420 nan 0.000 0.248 181 P C 0.126 177.284 177.300 -0.237 0.000 1.331 181 P CA 0.737 63.686 63.100 -0.251 0.000 0.699 181 P CB 0.353 31.744 31.700 -0.513 0.000 1.196 182 D N -4.091 116.088 120.400 -0.368 0.000 2.212 182 D HA -0.010 4.630 4.640 0.001 0.000 0.311 182 D C 1.410 177.630 176.300 -0.133 0.000 1.091 182 D CA 0.453 54.339 54.000 -0.191 0.000 0.910 182 D CB -0.801 39.923 40.800 -0.127 0.000 1.707 182 D HN 0.450 nan 8.370 nan 0.000 0.522 183 H N 0.563 119.627 119.070 -0.009 0.000 2.556 183 H HA 0.338 4.894 4.556 0.001 0.000 0.268 183 H C 0.247 175.567 175.328 -0.014 0.000 0.996 183 H CA 0.050 56.090 56.048 -0.013 0.000 1.157 183 H CB -0.175 29.575 29.762 -0.021 0.000 1.355 183 H HN -0.136 nan 8.280 nan 0.000 0.597 184 V N 1.489 121.419 119.914 0.027 0.000 2.350 184 V HA 0.162 4.282 4.120 0.001 0.000 0.285 184 V C 0.081 176.184 176.094 0.015 0.000 1.014 184 V CA -0.926 61.408 62.300 0.057 0.000 0.831 184 V CB 1.737 33.582 31.823 0.036 0.000 1.000 184 V HN 0.491 nan 8.190 nan 0.000 0.433 185 E N 4.552 124.778 120.200 0.043 0.000 2.254 185 E HA 0.552 4.902 4.350 0.001 0.000 0.261 185 E C -1.015 175.621 176.600 0.061 0.000 1.051 185 E CA -0.745 55.687 56.400 0.053 0.000 0.902 185 E CB 1.701 31.447 29.700 0.077 0.000 1.168 185 E HN 0.566 nan 8.360 nan 0.000 0.423 186 I N 2.625 123.244 120.570 0.083 0.000 2.385 186 I HA 0.091 4.261 4.170 0.001 0.000 0.294 186 I C 0.675 176.877 176.117 0.142 0.000 0.988 186 I CA -0.408 60.950 61.300 0.096 0.000 1.265 186 I CB 1.739 39.813 38.000 0.123 0.000 1.388 186 I HN 0.431 nan 8.210 nan 0.000 0.480 187 V N 4.956 124.937 119.914 0.111 0.000 3.379 187 V HA 0.386 4.507 4.120 0.001 0.000 0.249 187 V C 0.404 176.578 176.094 0.133 0.000 1.184 187 V CA 0.446 62.847 62.300 0.169 0.000 1.106 187 V CB 0.709 32.614 31.823 0.137 0.000 0.826 187 V HN 0.839 nan 8.190 nan 0.000 0.465 188 A N -0.968 121.788 122.820 -0.106 0.000 2.565 188 A HA 0.487 4.808 4.320 0.001 0.000 0.298 188 A C -2.035 175.351 177.584 -0.331 0.000 1.062 188 A CA -0.403 51.345 52.037 -0.482 0.000 0.723 188 A CB 0.821 18.825 19.000 -1.660 0.000 1.282 188 A HN 0.221 nan 8.150 nan 0.000 0.400 189 W N 5.248 126.379 121.300 -0.282 0.000 2.291 189 W HA 0.606 5.267 4.660 0.001 0.000 0.312 189 W C -1.965 174.381 176.519 -0.288 0.000 1.061 189 W CA -0.476 56.790 57.345 -0.131 0.000 1.296 189 W CB 0.909 30.467 29.460 0.164 0.000 1.223 189 W HN 0.627 nan 8.180 nan 0.000 0.421 190 L N 6.629 127.437 121.223 -0.692 0.000 2.317 190 L HA 0.426 4.766 4.340 0.001 0.000 0.281 190 L C -0.347 176.251 176.870 -0.453 0.000 1.024 190 L CA -0.697 53.826 54.840 -0.528 0.000 0.810 190 L CB 1.721 43.436 42.059 -0.573 0.000 1.240 190 L HN 0.235 nan 8.230 nan 0.000 0.427 191 C N 4.201 123.347 119.300 -0.257 0.000 2.281 191 C HA 0.674 5.134 4.460 0.001 0.000 0.323 191 C C -0.002 174.700 174.990 -0.481 0.000 1.270 191 C CA -0.633 58.201 59.018 -0.306 0.000 1.559 191 C CB 0.572 28.241 27.740 -0.119 0.000 2.239 191 C HN 0.463 nan 8.230 nan 0.000 0.488 192 L N 2.927 123.800 121.223 -0.583 0.000 2.333 192 L HA 0.986 5.326 4.340 0.001 0.000 0.269 192 L C 0.491 176.989 176.870 -0.620 0.000 1.010 192 L CA 0.311 54.863 54.840 -0.480 0.000 0.818 192 L CB 1.648 43.501 42.059 -0.344 0.000 1.306 192 L HN 0.923 nan 8.230 nan 0.000 0.430 193 G N 0.472 109.097 108.800 -0.291 0.000 2.429 193 G HA2 0.365 4.325 3.960 0.001 0.000 0.300 193 G HA3 0.365 4.325 3.960 0.001 0.000 0.300 193 G C -1.458 173.536 174.900 0.157 0.000 1.598 193 G CA -0.815 44.227 45.100 -0.097 0.000 0.863 193 G HN 0.123 nan 8.290 nan 0.000 0.614 194 F N 0.193 120.234 119.950 0.152 0.000 2.595 194 F HA 0.428 4.955 4.527 0.001 0.000 0.359 194 F C 1.214 177.115 175.800 0.168 0.000 1.147 194 F CA 0.557 58.637 58.000 0.133 0.000 1.341 194 F CB 1.369 40.418 39.000 0.082 0.000 1.104 194 F HN 0.534 nan 8.300 nan 0.000 0.603 195 V N -0.672 119.450 119.914 0.346 0.000 2.752 195 V HA 0.433 4.554 4.120 0.001 0.000 0.302 195 V C -0.850 175.335 176.094 0.152 0.000 1.133 195 V CA -1.009 61.410 62.300 0.199 0.000 0.919 195 V CB 1.681 33.580 31.823 0.127 0.000 1.026 195 V HN 0.713 nan 8.190 nan 0.000 0.429 196 D N 2.118 122.576 120.400 0.098 0.000 2.398 196 D HA 0.315 4.956 4.640 0.001 0.000 0.210 196 D C 0.476 176.800 176.300 0.039 0.000 1.094 196 D CA -0.116 53.922 54.000 0.062 0.000 0.839 196 D CB 0.470 41.292 40.800 0.036 0.000 0.963 196 D HN 0.548 nan 8.370 nan 0.000 0.506 197 R N 0.158 120.681 120.500 0.038 0.000 2.515 197 R HA 0.585 4.925 4.340 0.001 0.000 0.291 197 R C -1.693 174.624 176.300 0.029 0.000 1.046 197 R CA -0.393 55.714 56.100 0.012 0.000 0.914 197 R CB 1.329 31.619 30.300 -0.016 0.000 1.191 197 R HN 0.025 nan 8.270 nan 0.000 0.435 198 L N 3.045 124.291 121.223 0.037 0.000 2.323 198 L HA 0.566 4.906 4.340 0.001 0.000 0.265 198 L C -0.638 176.293 176.870 0.103 0.000 1.012 198 L CA -1.129 53.775 54.840 0.107 0.000 0.820 198 L CB 1.708 43.827 42.059 0.101 0.000 1.334 198 L HN 0.547 nan 8.230 nan 0.000 0.427 199 Y N 0.367 120.657 120.300 -0.017 0.000 2.336 199 Y HA 0.038 4.588 4.550 0.001 0.000 0.331 199 Y C 1.216 177.107 175.900 -0.014 0.000 1.211 199 Y CA -0.138 57.952 58.100 -0.016 0.000 1.346 199 Y CB 0.887 39.334 38.460 -0.021 0.000 1.271 199 Y HN 0.554 nan 8.280 nan 0.000 0.538 200 Q N 1.432 121.301 119.800 0.116 0.000 2.432 200 Q HA -0.028 4.312 4.340 0.001 0.000 0.205 200 Q C -0.320 175.716 176.000 0.059 0.000 0.945 200 Q CA 0.584 56.425 55.803 0.063 0.000 0.924 200 Q CB 0.253 29.007 28.738 0.026 0.000 1.016 200 Q HN 0.707 nan 8.270 nan 0.000 0.503 201 E N -0.407 119.846 120.200 0.089 0.000 2.449 201 E HA 0.417 4.768 4.350 0.001 0.000 0.278 201 E C -2.932 173.692 176.600 0.040 0.000 0.992 201 E CA -2.725 53.703 56.400 0.048 0.000 0.807 201 E CB 1.241 30.964 29.700 0.039 0.000 1.350 201 E HN -0.299 nan 8.360 nan 0.000 0.462 202 P HA -0.067 nan 4.420 nan 0.000 0.260 202 P C 0.234 177.491 177.300 -0.072 0.000 1.185 202 P CA 0.480 63.547 63.100 -0.055 0.000 0.763 202 P CB 0.581 32.250 31.700 -0.052 0.000 0.776 203 E N 3.124 123.195 120.200 -0.215 0.000 2.086 203 E HA -0.270 4.081 4.350 0.001 0.000 0.205 203 E C 1.527 178.037 176.600 -0.151 0.000 1.027 203 E CA 1.331 57.512 56.400 -0.366 0.000 0.830 203 E CB -0.275 28.939 29.700 -0.810 0.000 0.751 203 E HN 0.252 nan 8.360 nan 0.000 0.456 204 L N 0.463 121.605 121.223 -0.134 0.000 2.089 204 L HA -0.224 4.117 4.340 0.001 0.000 0.213 204 L C 2.172 179.077 176.870 0.059 0.000 1.079 204 L CA 2.248 57.062 54.840 -0.044 0.000 0.758 204 L CB -0.664 41.364 42.059 -0.051 0.000 0.891 204 L HN 0.268 nan 8.230 nan 0.000 0.433 205 A N -1.317 121.524 122.820 0.034 0.000 1.874 205 A HA 0.071 4.391 4.320 0.001 0.000 0.214 205 A C 2.389 180.004 177.584 0.051 0.000 1.189 205 A CA 1.144 53.209 52.037 0.047 0.000 0.615 205 A CB -1.021 17.994 19.000 0.024 0.000 0.830 205 A HN 0.440 nan 8.150 nan 0.000 0.443 206 A N -0.275 122.581 122.820 0.059 0.000 2.076 206 A HA -0.134 4.186 4.320 0.001 0.000 0.220 206 A C 1.791 179.429 177.584 0.090 0.000 1.160 206 A CA 1.633 53.724 52.037 0.090 0.000 0.653 206 A CB -0.337 18.767 19.000 0.174 0.000 0.801 206 A HN 0.478 nan 8.150 nan 0.000 0.455 207 K N -1.368 119.081 120.400 0.081 0.000 2.437 207 K HA 0.270 4.590 4.320 0.001 0.000 0.205 207 K C 0.892 177.545 176.600 0.089 0.000 1.026 207 K CA 0.372 56.708 56.287 0.082 0.000 1.153 207 K CB 0.080 32.619 32.500 0.065 0.000 0.863 207 K HN 0.566 nan 8.250 nan 0.000 0.502 208 G N 1.578 110.424 108.800 0.075 0.000 2.187 208 G HA2 -0.255 3.705 3.960 0.001 0.000 0.261 208 G HA3 -0.255 3.705 3.960 0.001 0.000 0.261 208 G C 0.528 175.468 174.900 0.066 0.000 1.000 208 G CA 0.524 45.656 45.100 0.053 0.000 0.718 208 G HN 0.608 nan 8.290 nan 0.000 0.519 209 W N 0.313 121.576 121.300 -0.061 0.000 2.413 209 W HA 0.204 4.864 4.660 0.000 0.000 0.315 209 W C 1.035 177.509 176.519 -0.074 0.000 1.186 209 W CA 1.532 58.828 57.345 -0.083 0.000 1.326 209 W CB 0.204 29.599 29.460 -0.108 0.000 1.153 209 W HN 0.298 nan 8.180 nan 0.000 0.489 210 R N 1.040 121.583 120.500 0.071 0.000 2.668 210 R HA 0.202 4.542 4.340 0.001 0.000 0.272 210 R C -1.147 175.166 176.300 0.022 0.000 1.019 210 R CA -0.535 55.548 56.100 -0.028 0.000 0.894 210 R CB 1.901 32.239 30.300 0.064 0.000 1.228 210 R HN -0.123 nan 8.270 nan 0.000 0.460 211 Q N 1.173 120.963 119.800 -0.017 0.000 2.195 211 Q HA 0.404 4.744 4.340 0.001 0.000 0.250 211 Q C -0.975 175.017 176.000 -0.012 0.000 0.988 211 Q CA -0.668 55.129 55.803 -0.010 0.000 0.911 211 Q CB 1.146 29.870 28.738 -0.023 0.000 1.258 211 Q HN 0.447 nan 8.270 nan 0.000 0.475 212 R N 0.594 121.085 120.500 -0.015 0.000 2.489 212 R HA 0.246 4.586 4.340 0.001 0.000 0.287 212 R C -0.988 175.295 176.300 -0.029 0.000 1.053 212 R CA 0.228 56.315 56.100 -0.022 0.000 1.036 212 R CB -0.147 30.138 30.300 -0.024 0.000 0.966 212 R HN 0.588 nan 8.270 nan 0.000 0.432 213 L N 6.669 127.872 121.223 -0.033 0.000 2.375 213 L HA 0.423 4.763 4.340 0.001 0.000 0.271 213 L C -1.669 175.172 176.870 -0.048 0.000 1.107 213 L CA -2.228 52.587 54.840 -0.040 0.000 0.806 213 L CB 1.071 43.103 42.059 -0.043 0.000 1.146 213 L HN 0.593 nan 8.230 nan 0.000 0.447 214 P HA -0.002 nan 4.420 nan 0.000 0.267 214 P C 0.287 177.545 177.300 -0.071 0.000 1.205 214 P CA -0.346 62.721 63.100 -0.055 0.000 0.765 214 P CB 0.829 32.498 31.700 -0.052 0.000 0.828 215 L N 4.575 125.758 121.223 -0.067 0.000 2.072 215 L HA -0.129 4.211 4.340 0.001 0.000 0.205 215 L C 1.963 178.775 176.870 -0.096 0.000 1.079 215 L CA 1.631 56.424 54.840 -0.079 0.000 0.752 215 L CB -1.115 40.907 42.059 -0.061 0.000 0.906 215 L HN 0.463 nan 8.230 nan 0.000 0.436 216 E N -1.376 118.777 120.200 -0.078 0.000 2.331 216 E HA -0.276 4.075 4.350 0.001 0.000 0.199 216 E C 1.107 177.642 176.600 -0.107 0.000 1.008 216 E CA 1.536 57.890 56.400 -0.077 0.000 0.843 216 E CB -0.452 29.216 29.700 -0.053 0.000 0.761 216 E HN 0.503 nan 8.360 nan 0.000 0.507 217 D N 0.949 121.275 120.400 -0.122 0.000 2.149 217 D HA 0.003 4.643 4.640 0.001 0.000 0.201 217 D C 2.051 178.174 176.300 -0.296 0.000 0.972 217 D CA 0.869 54.777 54.000 -0.154 0.000 0.835 217 D CB 0.027 40.758 40.800 -0.116 0.000 0.966 217 D HN 0.256 nan 8.370 nan 0.000 0.476 218 L N -0.115 120.923 121.223 -0.309 0.000 2.375 218 L HA 0.112 4.453 4.340 0.001 0.000 0.215 218 L C 0.402 176.904 176.870 -0.614 0.000 1.108 218 L CA 0.077 54.638 54.840 -0.465 0.000 0.830 218 L CB 0.025 41.927 42.059 -0.261 0.000 0.959 218 L HN -0.192 nan 8.230 nan 0.000 0.457 219 V N 1.480 121.170 119.914 -0.374 0.000 2.439 219 V HA 0.066 4.186 4.120 0.001 0.000 0.271 219 V C 0.393 176.366 176.094 -0.202 0.000 1.040 219 V CA 0.111 62.263 62.300 -0.246 0.000 1.002 219 V CB -0.138 31.621 31.823 -0.107 0.000 1.000 219 V HN -0.035 nan 8.190 nan 0.000 0.477 220 F N 2.256 122.177 119.950 -0.048 0.000 2.433 220 F HA 0.694 5.221 4.527 0.001 0.000 0.288 220 F C 0.676 176.464 175.800 -0.020 0.000 0.996 220 F CA -1.103 56.861 58.000 -0.061 0.000 1.104 220 F CB 0.514 39.470 39.000 -0.073 0.000 1.946 220 F HN 0.301 nan 8.300 nan 0.000 0.583 221 E N -0.015 120.326 120.200 0.235 0.000 2.352 221 E HA 0.211 4.562 4.350 0.001 0.000 0.280 221 E C 0.006 176.657 176.600 0.085 0.000 0.930 221 E CA -0.369 56.101 56.400 0.116 0.000 0.765 221 E CB 2.177 31.919 29.700 0.070 0.000 1.219 221 E HN 0.415 nan 8.360 nan 0.000 0.434 222 E N 0.516 120.761 120.200 0.075 0.000 4.114 222 E HA -0.281 4.069 4.350 0.001 0.000 0.212 222 E C 0.787 177.432 176.600 0.076 0.000 1.297 222 E CA 2.354 58.791 56.400 0.062 0.000 2.157 222 E CB -1.400 28.322 29.700 0.037 0.000 1.888 222 E HN 0.675 nan 8.360 nan 0.000 0.266 223 G N -0.531 108.297 108.800 0.047 0.000 2.461 223 G HA2 0.325 4.285 3.960 0.001 0.000 0.329 223 G HA3 0.325 4.285 3.960 0.001 0.000 0.329 223 G C -0.861 174.045 174.900 0.009 0.000 1.170 223 G CA -0.061 45.071 45.100 0.053 0.000 0.935 223 G HN 0.310 nan 8.290 nan 0.000 0.492 224 W N 1.678 122.869 121.300 -0.183 0.000 2.518 224 W HA 0.402 5.063 4.660 0.001 0.000 0.439 224 W C 0.605 176.632 176.519 -0.819 0.000 1.075 224 W CA 0.367 57.467 57.345 -0.410 0.000 1.646 224 W CB -0.307 29.073 29.460 -0.133 0.000 1.721 224 W HN 0.864 nan 8.180 nan 0.000 0.386 225 G N 2.868 110.627 108.800 -1.735 0.000 3.254 225 G HA2 -0.104 3.856 3.960 0.001 0.000 0.219 225 G HA3 -0.104 3.856 3.960 0.001 0.000 0.219 225 G C -0.556 173.942 174.900 -0.670 0.000 0.964 225 G CA -0.164 44.154 45.100 -1.305 0.000 0.823 225 G HN 0.273 nan 8.290 nan 0.000 0.579 226 V N 1.489 121.140 119.914 -0.438 0.000 3.262 226 V HA 0.823 4.944 4.120 0.001 0.000 0.313 226 V C 0.569 176.688 176.094 0.040 0.000 1.070 226 V CA -0.643 61.579 62.300 -0.130 0.000 1.049 226 V CB 1.580 33.363 31.823 -0.066 0.000 1.157 226 V HN 0.257 nan 8.190 nan 0.000 0.454 227 R N 0.000 120.527 120.500 0.045 0.000 2.786 227 R HA 0.000 4.340 4.340 0.001 0.000 0.208 227 R CA 0.000 56.144 56.100 0.073 0.000 0.921 227 R CB 0.000 30.327 30.300 0.045 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535