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 3krd_1_Y DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.205 58.200 0.008 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 9 P HA -0.017 nan 4.420 nan 0.000 0.216 9 P C 1.340 178.648 177.300 0.014 0.000 1.153 9 P CA 1.105 64.208 63.100 0.006 0.000 0.848 9 P CB 0.169 31.873 31.700 0.007 0.000 0.787 10 E N -0.543 119.671 120.200 0.024 0.000 2.106 10 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 10 E C 2.169 178.793 176.600 0.040 0.000 0.984 10 E CA 0.965 57.388 56.400 0.038 0.000 0.806 10 E CB -0.217 29.505 29.700 0.036 0.000 0.750 10 E HN 0.153 nan 8.360 nan 0.000 0.458 11 Q N 0.850 120.667 119.800 0.028 0.000 2.119 11 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 11 Q C 1.817 177.831 176.000 0.024 0.000 0.972 11 Q CA 1.938 57.757 55.803 0.027 0.000 0.847 11 Q CB -0.358 28.391 28.738 0.018 0.000 0.903 11 Q HN 0.191 nan 8.270 nan 0.000 0.433 12 A N 0.838 123.665 122.820 0.012 0.000 1.873 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 12 A C 2.160 179.743 177.584 -0.003 0.000 1.186 12 A CA 1.654 53.689 52.037 -0.003 0.000 0.616 12 A CB -0.766 18.224 19.000 -0.016 0.000 0.823 12 A HN 0.631 nan 8.150 nan 0.000 0.442 13 M N -1.203 118.404 119.600 0.011 0.000 2.700 13 M HA -0.035 4.445 4.480 -0.000 0.000 0.249 13 M C 1.787 178.159 176.300 0.120 0.000 1.082 13 M CA 1.192 56.515 55.300 0.038 0.000 1.077 13 M CB -0.083 32.565 32.600 0.079 0.000 1.477 13 M HN 0.421 nan 8.290 nan 0.000 0.529 14 R N -0.247 120.301 120.500 0.081 0.000 2.074 14 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 14 R C 1.932 178.276 176.300 0.074 0.000 1.137 14 R CA 0.990 57.145 56.100 0.091 0.000 0.998 14 R CB -0.030 30.307 30.300 0.061 0.000 0.895 14 R HN 0.430 nan 8.270 nan 0.000 0.442 15 E N 0.428 120.651 120.200 0.039 0.000 2.051 15 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 15 E C 2.068 178.676 176.600 0.013 0.000 0.991 15 E CA 1.258 57.669 56.400 0.020 0.000 0.799 15 E CB 0.012 29.715 29.700 0.005 0.000 0.748 15 E HN 0.260 nan 8.360 nan 0.000 0.449 16 R N 0.382 120.882 120.500 -0.001 0.000 2.133 16 R HA -0.178 4.162 4.340 -0.000 0.000 0.245 16 R C 2.608 178.930 176.300 0.036 0.000 1.137 16 R CA 1.719 57.799 56.100 -0.034 0.000 0.947 16 R CB -0.628 29.577 30.300 -0.159 0.000 0.865 16 R HN 0.057 nan 8.270 nan 0.000 0.437 17 S N 0.232 116.026 115.700 0.157 0.000 2.447 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 17 S C 1.836 176.420 174.600 -0.025 0.000 1.006 17 S CA 1.408 59.722 58.200 0.190 0.000 0.957 17 S CB 0.024 63.464 63.200 0.399 0.000 0.773 17 S HN 0.281 nan 8.310 nan 0.000 0.507 18 E N 1.119 121.321 120.200 0.005 0.000 2.122 18 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 18 E C 1.933 178.502 176.600 -0.052 0.000 0.977 18 E CA 0.775 57.164 56.400 -0.017 0.000 0.820 18 E CB -0.568 29.137 29.700 0.007 0.000 0.770 18 E HN 0.568 nan 8.360 nan 0.000 0.462 19 L N -0.120 121.076 121.223 -0.046 0.000 2.013 19 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 19 L C 2.210 179.031 176.870 -0.082 0.000 1.073 19 L CA 1.912 56.724 54.840 -0.048 0.000 0.753 19 L CB -0.432 41.606 42.059 -0.035 0.000 0.890 19 L HN 0.280 nan 8.230 nan 0.000 0.432 20 A N -0.263 122.462 122.820 -0.158 0.000 1.873 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 20 A C 2.430 179.867 177.584 -0.245 0.000 1.186 20 A CA 1.572 53.464 52.037 -0.242 0.000 0.616 20 A CB -0.698 18.009 19.000 -0.488 0.000 0.823 20 A HN 0.480 nan 8.150 nan 0.000 0.442 21 R N -0.126 120.195 120.500 -0.297 0.000 2.105 21 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 21 R C 2.157 178.430 176.300 -0.045 0.000 1.135 21 R CA 1.886 57.910 56.100 -0.126 0.000 0.967 21 R CB -0.215 30.053 30.300 -0.053 0.000 0.861 21 R HN 0.557 nan 8.270 nan 0.000 0.442 22 K N -0.784 119.589 120.400 -0.045 0.000 2.365 22 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 22 K C 1.656 178.250 176.600 -0.009 0.000 1.045 22 K CA 1.137 57.413 56.287 -0.017 0.000 0.962 22 K CB 0.035 32.526 32.500 -0.015 0.000 0.759 22 K HN 0.292 nan 8.250 nan 0.000 0.469 23 G N 0.887 109.677 108.800 -0.016 0.000 2.459 23 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.213 23 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.213 23 G C 1.400 176.314 174.900 0.024 0.000 1.155 23 G CA 0.163 45.265 45.100 0.003 0.000 0.811 23 G HN 0.202 nan 8.290 nan 0.000 0.534 24 I N 1.334 121.918 120.570 0.023 0.000 2.439 24 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 24 I C 3.201 179.341 176.117 0.038 0.000 1.139 24 I CA 0.832 62.160 61.300 0.046 0.000 1.438 24 I CB -0.319 37.715 38.000 0.057 0.000 1.085 24 I HN 0.202 nan 8.210 nan 0.000 0.427 25 A N 2.466 125.301 122.820 0.025 0.000 1.877 25 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 25 A C 2.388 179.986 177.584 0.023 0.000 1.186 25 A CA 1.751 53.802 52.037 0.023 0.000 0.620 25 A CB -0.696 18.313 19.000 0.016 0.000 0.822 25 A HN 0.546 nan 8.150 nan 0.000 0.443 26 R N -0.300 120.213 120.500 0.022 0.000 2.339 26 R HA 0.328 4.668 4.340 -0.000 0.000 0.199 26 R C 0.575 176.894 176.300 0.032 0.000 1.018 26 R CA 0.624 56.737 56.100 0.022 0.000 1.036 26 R CB -0.496 29.814 30.300 0.017 0.000 0.899 26 R HN 0.368 nan 8.270 nan 0.000 0.473 27 A N 1.510 124.355 122.820 0.042 0.000 2.282 27 A HA 0.393 4.713 4.320 -0.000 0.000 0.319 27 A C -0.539 177.075 177.584 0.049 0.000 1.121 27 A CA -0.863 51.209 52.037 0.059 0.000 0.836 27 A CB 0.779 19.831 19.000 0.087 0.000 1.146 27 A HN 0.275 nan 8.150 nan 0.000 0.494 28 K N 0.644 121.077 120.400 0.056 0.000 2.336 28 K HA 0.283 4.603 4.320 -0.000 0.000 0.262 28 K C -0.059 176.559 176.600 0.031 0.000 0.992 28 K CA 0.162 56.474 56.287 0.041 0.000 0.927 28 K CB 0.331 32.860 32.500 0.048 0.000 0.956 28 K HN 0.592 nan 8.250 nan 0.000 0.495 29 S N 0.594 116.306 115.700 0.019 0.000 2.617 29 S HA 0.422 4.892 4.470 -0.000 0.000 0.283 29 S C -0.496 174.108 174.600 0.006 0.000 1.189 29 S CA -0.942 57.264 58.200 0.010 0.000 1.036 29 S CB 1.355 64.559 63.200 0.007 0.000 1.014 29 S HN 0.295 nan 8.310 nan 0.000 0.522 30 V N 2.134 122.047 119.914 -0.002 0.000 2.789 30 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 30 V C -0.737 175.371 176.094 0.024 0.000 1.073 30 V CA -0.670 61.634 62.300 0.006 0.000 0.921 30 V CB 1.972 33.778 31.823 -0.030 0.000 1.009 30 V HN 0.630 nan 8.190 nan 0.000 0.426 31 V N 2.168 122.110 119.914 0.047 0.000 2.760 31 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 31 V C -0.199 175.935 176.094 0.066 0.000 1.077 31 V CA -0.396 61.930 62.300 0.044 0.000 0.910 31 V CB 2.108 33.930 31.823 -0.002 0.000 1.008 31 V HN 1.123 nan 8.190 nan 0.000 0.424 32 A N 5.277 128.122 122.820 0.042 0.000 2.356 32 A HA 0.987 5.307 4.320 -0.000 0.000 0.310 32 A C -1.367 176.177 177.584 -0.067 0.000 1.075 32 A CA -0.461 51.519 52.037 -0.096 0.000 0.746 32 A CB 1.330 20.255 19.000 -0.125 0.000 1.221 32 A HN 1.068 nan 8.150 nan 0.000 0.443 33 L N -0.061 121.096 121.223 -0.109 0.000 2.409 33 L HA 0.948 5.288 4.340 -0.000 0.000 0.262 33 L C 0.101 177.024 176.870 0.087 0.000 0.992 33 L CA -1.083 53.781 54.840 0.041 0.000 0.817 33 L CB 0.934 43.070 42.059 0.129 0.000 1.350 33 L HN 0.847 nan 8.230 nan 0.000 0.411 34 A N 1.728 124.659 122.820 0.185 0.000 2.407 34 A HA 0.695 5.015 4.320 -0.000 0.000 0.248 34 A C -0.687 177.119 177.584 0.370 0.000 1.082 34 A CA 0.279 52.453 52.037 0.229 0.000 0.785 34 A CB -0.022 19.086 19.000 0.180 0.000 1.020 34 A HN 1.275 nan 8.150 nan 0.000 0.489 35 Y N -2.748 117.589 120.300 0.062 0.000 2.725 35 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 35 Y C 0.837 176.747 175.900 0.017 0.000 1.242 35 Y CA -0.456 57.669 58.100 0.040 0.000 1.059 35 Y CB 0.686 39.159 38.460 0.022 0.000 1.306 35 Y HN 0.755 nan 8.280 nan 0.000 0.454 36 A N 0.949 123.648 122.820 -0.201 0.000 1.908 36 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 36 A C 1.855 179.141 177.584 -0.497 0.000 1.181 36 A CA 2.143 54.028 52.037 -0.253 0.000 0.627 36 A CB -1.594 17.339 19.000 -0.112 0.000 0.818 36 A HN 1.306 nan 8.150 nan 0.000 0.445 37 G N -2.388 105.762 108.800 -1.083 0.000 2.985 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.209 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.209 37 G C 0.708 175.196 174.900 -0.687 0.000 1.165 37 G CA 0.806 45.403 45.100 -0.838 0.000 0.776 37 G HN 1.466 nan 8.290 nan 0.000 0.541 38 G N -1.443 106.892 108.800 -0.774 0.000 2.366 38 G HA2 0.230 4.190 3.960 -0.000 0.000 0.190 38 G HA3 0.230 4.190 3.960 -0.000 0.000 0.190 38 G C -1.474 173.452 174.900 0.043 0.000 1.299 38 G CA -0.072 44.907 45.100 -0.202 0.000 1.056 38 G HN 0.524 nan 8.290 nan 0.000 0.468 39 V N 0.620 120.638 119.914 0.173 0.000 2.769 39 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 39 V C -0.506 175.596 176.094 0.014 0.000 1.058 39 V CA -0.627 61.721 62.300 0.081 0.000 0.952 39 V CB 1.617 33.352 31.823 -0.146 0.000 1.019 39 V HN 0.988 nan 8.190 nan 0.000 0.445 40 L N 3.573 124.674 121.223 -0.203 0.000 2.341 40 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 40 L C -1.441 175.202 176.870 -0.378 0.000 1.005 40 L CA 0.074 54.744 54.840 -0.285 0.000 0.818 40 L CB 1.468 43.298 42.059 -0.381 0.000 1.259 40 L HN 0.442 nan 8.230 nan 0.000 0.418 41 F N 4.633 124.576 119.950 -0.012 0.000 2.467 41 F HA 0.706 5.233 4.527 -0.000 0.000 0.336 41 F C -0.400 175.393 175.800 -0.013 0.000 1.123 41 F CA -0.673 57.334 58.000 0.012 0.000 0.964 41 F CB 2.133 41.172 39.000 0.064 0.000 1.136 41 F HN 0.135 nan 8.300 nan 0.000 0.447 42 V N 3.044 123.056 119.914 0.164 0.000 2.569 42 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 42 V C -0.650 175.487 176.094 0.072 0.000 1.044 42 V CA -0.782 61.567 62.300 0.082 0.000 0.874 42 V CB 1.492 33.325 31.823 0.017 0.000 1.002 42 V HN 0.900 nan 8.190 nan 0.000 0.424 43 A N 3.278 126.136 122.820 0.063 0.000 2.454 43 A HA 0.796 5.116 4.320 -0.000 0.000 0.302 43 A C -0.518 177.088 177.584 0.037 0.000 1.079 43 A CA -0.690 51.374 52.037 0.044 0.000 0.731 43 A CB 1.473 20.497 19.000 0.040 0.000 1.299 43 A HN 0.714 nan 8.150 nan 0.000 0.413 44 E N 1.725 121.943 120.200 0.030 0.000 2.166 44 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 44 E C -1.056 175.567 176.600 0.038 0.000 1.095 44 E CA -0.005 56.411 56.400 0.028 0.000 0.888 44 E CB 0.447 30.161 29.700 0.023 0.000 1.041 44 E HN 0.458 nan 8.360 nan 0.000 0.414 45 N N 4.923 123.645 118.700 0.037 0.000 2.664 45 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 45 N C -2.246 173.282 175.510 0.030 0.000 1.222 45 N CA -1.454 51.623 53.050 0.043 0.000 0.805 45 N CB 1.495 40.020 38.487 0.062 0.000 1.399 45 N HN 0.161 nan 8.380 nan 0.000 0.547 46 P HA -0.059 nan 4.420 nan 0.000 0.221 46 P C 0.615 177.916 177.300 0.003 0.000 1.150 46 P CA 0.482 63.588 63.100 0.009 0.000 0.800 46 P CB 0.366 32.069 31.700 0.004 0.000 0.787 47 S N -0.005 115.695 115.700 -0.001 0.000 2.549 47 S HA 0.051 4.521 4.470 -0.000 0.000 0.286 47 S C 1.511 176.107 174.600 -0.006 0.000 1.314 47 S CA -0.412 57.777 58.200 -0.019 0.000 1.062 47 S CB 0.335 63.507 63.200 -0.047 0.000 0.865 47 S HN -0.044 nan 8.310 nan 0.000 0.498 48 R N 2.019 122.511 120.500 -0.013 0.000 2.066 48 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 48 R C 1.514 177.817 176.300 0.005 0.000 1.131 48 R CA 1.780 57.878 56.100 -0.002 0.000 0.955 48 R CB -0.279 30.016 30.300 -0.009 0.000 0.851 48 R HN 0.837 nan 8.270 nan 0.000 0.432 49 S N -1.256 114.437 115.700 -0.012 0.000 2.780 49 S HA 0.264 4.734 4.470 -0.000 0.000 0.248 49 S C 0.012 174.607 174.600 -0.008 0.000 1.036 49 S CA -0.565 57.635 58.200 -0.000 0.000 1.061 49 S CB 0.427 63.622 63.200 -0.009 0.000 1.037 49 S HN -0.041 nan 8.310 nan 0.000 0.584 50 L N 2.658 123.852 121.223 -0.048 0.000 2.305 50 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 50 L C -0.283 176.658 176.870 0.119 0.000 1.013 50 L CA -0.326 54.456 54.840 -0.096 0.000 0.819 50 L CB 1.640 43.405 42.059 -0.489 0.000 1.227 50 L HN 0.174 nan 8.230 nan 0.000 0.417 51 Q N 3.131 123.122 119.800 0.319 0.000 2.282 51 Q HA 0.384 4.724 4.340 -0.000 0.000 0.260 51 Q C -0.289 175.990 176.000 0.465 0.000 0.964 51 Q CA -0.728 55.266 55.803 0.319 0.000 0.880 51 Q CB 2.302 31.180 28.738 0.234 0.000 1.286 51 Q HN 0.511 nan 8.270 nan 0.000 0.445 52 K N 1.102 121.683 120.400 0.301 0.000 2.355 52 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 52 K C 0.193 176.801 176.600 0.012 0.000 1.039 52 K CA 0.347 56.718 56.287 0.140 0.000 1.075 52 K CB 0.735 33.233 32.500 -0.004 0.000 0.870 52 K HN 0.462 nan 8.250 nan 0.000 0.540 53 I N 0.790 121.411 120.570 0.086 0.000 2.465 53 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 53 I C -0.630 175.546 176.117 0.098 0.000 1.014 53 I CA -0.758 60.548 61.300 0.010 0.000 1.093 53 I CB 2.076 40.085 38.000 0.016 0.000 1.267 53 I HN -0.110 nan 8.210 nan 0.000 0.431 54 S N 4.416 120.111 115.700 -0.008 0.000 2.579 54 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 54 S C -1.118 173.070 174.600 -0.687 0.000 1.141 54 S CA -0.705 57.316 58.200 -0.299 0.000 0.843 54 S CB 1.905 65.012 63.200 -0.156 0.000 1.122 54 S HN 0.695 nan 8.310 nan 0.000 0.468 55 E N 2.450 121.967 120.200 -1.138 0.000 2.354 55 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 55 E C -0.003 176.436 176.600 -0.270 0.000 1.036 55 E CA -0.352 55.562 56.400 -0.809 0.000 0.876 55 E CB 0.611 29.887 29.700 -0.707 0.000 1.009 55 E HN 0.676 nan 8.360 nan 0.000 0.416 56 L N 3.256 124.452 121.223 -0.046 0.000 2.519 56 L HA 0.263 4.603 4.340 -0.000 0.000 0.194 56 L C 0.048 177.048 176.870 0.217 0.000 1.072 56 L CA 0.027 54.914 54.840 0.078 0.000 0.845 56 L CB 0.404 42.569 42.059 0.177 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.863 119.464 120.300 0.045 0.000 2.829 57 Y HA 0.146 4.696 4.550 -0.000 0.000 0.322 57 Y C 0.509 176.450 175.900 0.067 0.000 1.357 57 Y CA -1.098 57.036 58.100 0.057 0.000 1.081 57 Y CB 0.709 39.217 38.460 0.081 0.000 1.339 57 Y HN -0.091 nan 8.280 nan 0.000 0.469 58 D N 0.353 120.608 120.400 -0.243 0.000 2.204 58 D HA -0.192 4.448 4.640 -0.000 0.000 0.189 58 D C 0.843 177.149 176.300 0.010 0.000 1.006 58 D CA 1.932 55.862 54.000 -0.117 0.000 0.855 58 D CB 0.150 40.888 40.800 -0.104 0.000 0.946 58 D HN 0.312 nan 8.370 nan 0.000 0.448 59 R N -0.326 120.200 120.500 0.044 0.000 2.629 59 R HA 0.291 4.631 4.340 -0.000 0.000 0.386 59 R C -0.562 175.831 176.300 0.155 0.000 1.071 59 R CA -0.168 55.955 56.100 0.038 0.000 1.104 59 R CB 0.893 31.105 30.300 -0.147 0.000 1.370 59 R HN 0.012 nan 8.270 nan 0.000 0.574 60 V N 0.108 120.154 119.914 0.221 0.000 2.487 60 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 60 V C 0.451 176.718 176.094 0.288 0.000 1.028 60 V CA -0.956 61.502 62.300 0.265 0.000 0.860 60 V CB 1.962 33.945 31.823 0.266 0.000 0.991 60 V HN 0.320 nan 8.190 nan 0.000 0.427 61 G N 2.551 111.572 108.800 0.368 0.000 2.489 61 G HA2 0.765 4.725 3.960 -0.000 0.000 0.327 61 G HA3 0.765 4.725 3.960 -0.000 0.000 0.327 61 G C -1.717 173.351 174.900 0.280 0.000 1.189 61 G CA -0.566 44.749 45.100 0.359 0.000 0.962 61 G HN 0.562 nan 8.290 nan 0.000 0.486 62 F N 0.410 120.245 119.950 -0.190 0.000 2.569 62 F HA 0.734 5.261 4.527 -0.000 0.000 0.312 62 F C -0.353 175.171 175.800 -0.461 0.000 1.109 62 F CA -0.704 57.166 58.000 -0.216 0.000 0.919 62 F CB 2.142 41.069 39.000 -0.121 0.000 1.211 62 F HN 0.780 nan 8.300 nan 0.000 0.446 63 A N 3.898 126.165 122.820 -0.922 0.000 2.520 63 A HA 0.985 5.304 4.320 -0.000 0.000 0.298 63 A C -1.771 175.230 177.584 -0.971 0.000 1.051 63 A CA -0.108 51.485 52.037 -0.740 0.000 0.690 63 A CB 1.418 20.213 19.000 -0.342 0.000 1.281 63 A HN 1.680 nan 8.150 nan 0.000 0.402 64 A N 0.090 122.415 122.820 -0.824 0.000 2.609 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.291 64 A C -0.572 176.573 177.584 -0.730 0.000 1.096 64 A CA -0.049 51.474 52.037 -0.857 0.000 0.684 64 A CB 1.279 19.628 19.000 -1.086 0.000 1.282 64 A HN 2.630 nan 8.150 nan 0.000 0.412 65 A N -0.486 122.061 122.820 -0.455 0.000 2.515 65 A HA 1.024 5.344 4.320 -0.000 0.000 0.298 65 A C 0.254 177.869 177.584 0.051 0.000 1.059 65 A CA 0.314 52.245 52.037 -0.176 0.000 0.698 65 A CB 1.181 20.133 19.000 -0.079 0.000 1.289 65 A HN 2.889 nan 8.150 nan 0.000 0.404 66 G N 0.575 109.514 108.800 0.233 0.000 2.255 66 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 66 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 66 G C -0.590 174.513 174.900 0.337 0.000 1.307 66 G CA -0.324 44.933 45.100 0.262 0.000 1.162 66 G HN 0.841 nan 8.290 nan 0.000 0.494 67 K N 0.561 121.069 120.400 0.179 0.000 2.349 67 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 67 K C 1.263 177.701 176.600 -0.270 0.000 1.064 67 K CA -0.261 56.030 56.287 0.007 0.000 0.947 67 K CB 0.248 32.696 32.500 -0.087 0.000 1.007 67 K HN 0.430 nan 8.250 nan 0.000 0.478 68 F N 5.309 124.944 119.950 -0.525 0.000 2.043 68 F HA -0.351 4.176 4.527 -0.000 0.000 0.297 68 F C 1.701 176.949 175.800 -0.919 0.000 1.118 68 F CA 2.674 59.993 58.000 -1.136 0.000 1.202 68 F CB -0.383 38.323 39.000 -0.490 0.000 0.965 68 F HN 0.824 nan 8.300 nan 0.000 0.482 69 N N -0.598 117.857 118.700 -0.408 0.000 2.272 69 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 69 N C 1.420 176.661 175.510 -0.449 0.000 1.014 69 N CA 1.747 54.566 53.050 -0.385 0.000 0.870 69 N CB -0.608 37.799 38.487 -0.133 0.000 0.975 69 N HN 0.558 nan 8.380 nan 0.000 0.433 70 E N -0.224 119.676 120.200 -0.500 0.000 2.122 70 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 70 E C 1.342 177.865 176.600 -0.128 0.000 0.977 70 E CA 0.956 57.042 56.400 -0.523 0.000 0.820 70 E CB -0.170 28.992 29.700 -0.896 0.000 0.770 70 E HN 0.688 nan 8.360 nan 0.000 0.462 71 F N 0.708 120.601 119.950 -0.095 0.000 2.615 71 F HA 0.170 4.696 4.527 -0.000 0.000 0.297 71 F C 1.520 177.303 175.800 -0.029 0.000 1.124 71 F CA 0.547 58.573 58.000 0.044 0.000 1.451 71 F CB -0.422 38.621 39.000 0.073 0.000 1.103 71 F HN -0.159 nan 8.300 nan 0.000 0.569 72 D N 0.423 120.614 120.400 -0.348 0.000 2.183 72 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 72 D C 2.008 178.211 176.300 -0.161 0.000 0.969 72 D CA 1.046 54.832 54.000 -0.357 0.000 0.842 72 D CB -0.288 39.968 40.800 -0.907 0.000 0.957 72 D HN 0.178 nan 8.370 nan 0.000 0.484 73 N N -0.092 118.549 118.700 -0.099 0.000 2.084 73 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 73 N C 1.978 177.550 175.510 0.103 0.000 1.030 73 N CA 0.801 53.868 53.050 0.028 0.000 0.849 73 N CB -0.129 38.440 38.487 0.137 0.000 1.012 73 N HN 0.295 nan 8.380 nan 0.000 0.423 74 L N 0.823 122.172 121.223 0.210 0.000 2.083 74 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 74 L C 2.712 179.705 176.870 0.205 0.000 1.083 74 L CA 0.788 55.810 54.840 0.302 0.000 0.752 74 L CB -0.374 41.912 42.059 0.379 0.000 0.899 74 L HN 0.182 nan 8.230 nan 0.000 0.433 75 R N 0.587 121.022 120.500 -0.108 0.000 2.070 75 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 75 R C 2.503 178.655 176.300 -0.247 0.000 1.137 75 R CA 1.554 57.289 56.100 -0.609 0.000 0.945 75 R CB -0.088 29.775 30.300 -0.728 0.000 0.845 75 R HN 0.266 nan 8.270 nan 0.000 0.430 76 R N -0.725 119.699 120.500 -0.127 0.000 2.091 76 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 76 R C 2.389 178.676 176.300 -0.021 0.000 1.136 76 R CA 1.443 57.503 56.100 -0.067 0.000 0.959 76 R CB -0.589 29.685 30.300 -0.043 0.000 0.856 76 R HN 0.414 nan 8.270 nan 0.000 0.437 77 G N -0.025 108.784 108.800 0.015 0.000 2.432 77 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 77 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 77 G C 1.459 176.358 174.900 -0.001 0.000 1.135 77 G CA 0.839 45.953 45.100 0.024 0.000 0.767 77 G HN 0.465 nan 8.290 nan 0.000 0.550 78 G N 1.087 109.882 108.800 -0.008 0.000 2.404 78 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 78 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 78 G C 1.760 176.679 174.900 0.031 0.000 1.174 78 G CA 0.756 45.813 45.100 -0.071 0.000 0.780 78 G HN 0.431 nan 8.290 nan 0.000 0.537 79 I N 0.335 120.911 120.570 0.010 0.000 2.226 79 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 79 I C 2.835 178.986 176.117 0.055 0.000 1.100 79 I CA 1.444 62.765 61.300 0.037 0.000 1.374 79 I CB -0.178 37.813 38.000 -0.014 0.000 1.057 79 I HN 0.199 nan 8.210 nan 0.000 0.413 80 Q N 1.100 120.923 119.800 0.040 0.000 2.030 80 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 80 Q C 2.098 178.124 176.000 0.043 0.000 0.986 80 Q CA 2.085 57.909 55.803 0.035 0.000 0.843 80 Q CB -0.635 28.122 28.738 0.032 0.000 0.904 80 Q HN 0.485 nan 8.270 nan 0.000 0.420 81 F N 0.229 120.130 119.950 -0.081 0.000 2.095 81 F HA -0.150 4.377 4.527 0.000 0.000 0.298 81 F C 1.944 177.677 175.800 -0.112 0.000 1.104 81 F CA 1.826 59.764 58.000 -0.102 0.000 1.232 81 F CB -0.717 38.184 39.000 -0.165 0.000 0.987 81 F HN 0.166 nan 8.300 nan 0.000 0.475 82 A N 0.206 123.044 122.820 0.030 0.000 1.865 82 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 82 A C 1.980 179.398 177.584 -0.276 0.000 1.191 82 A CA 2.080 53.993 52.037 -0.206 0.000 0.623 82 A CB -1.169 17.783 19.000 -0.080 0.000 0.826 82 A HN 0.469 nan 8.150 nan 0.000 0.444 83 D N -0.628 119.776 120.400 0.007 0.000 2.144 83 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 83 D C 2.006 178.324 176.300 0.029 0.000 0.984 83 D CA 1.806 55.880 54.000 0.124 0.000 0.834 83 D CB -0.682 40.188 40.800 0.116 0.000 0.955 83 D HN 0.427 nan 8.370 nan 0.000 0.465 84 T N 0.779 115.292 114.554 -0.069 0.000 2.777 84 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 84 T C 1.957 176.608 174.700 -0.081 0.000 1.040 84 T CA 0.644 62.704 62.100 -0.066 0.000 1.141 84 T CB 0.174 68.972 68.868 -0.118 0.000 0.868 84 T HN 0.002 nan 8.240 nan 0.000 0.444 85 R N 0.768 121.118 120.500 -0.250 0.000 2.081 85 R HA 0.027 4.366 4.340 -0.000 0.000 0.235 85 R C 2.793 179.089 176.300 -0.005 0.000 1.131 85 R CA 1.471 57.457 56.100 -0.190 0.000 0.960 85 R CB -1.232 28.780 30.300 -0.481 0.000 0.856 85 R HN 0.499 nan 8.270 nan 0.000 0.436 86 G N -0.754 108.006 108.800 -0.066 0.000 2.422 86 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 86 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 86 G C 1.433 176.426 174.900 0.155 0.000 1.146 86 G CA 0.527 45.677 45.100 0.082 0.000 0.769 86 G HN 0.368 nan 8.290 nan 0.000 0.547 87 Y N 1.788 122.105 120.300 0.028 0.000 2.263 87 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 87 Y C 2.849 178.709 175.900 -0.067 0.000 1.130 87 Y CA 0.967 59.066 58.100 -0.002 0.000 1.179 87 Y CB -0.216 38.238 38.460 -0.010 0.000 0.998 87 Y HN 0.231 nan 8.280 nan 0.000 0.532 88 A N -1.002 121.748 122.820 -0.117 0.000 1.930 88 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 88 A C 1.071 178.269 177.584 -0.644 0.000 1.175 88 A CA 1.710 53.517 52.037 -0.384 0.000 0.627 88 A CB -0.702 18.093 19.000 -0.341 0.000 0.815 88 A HN 0.565 nan 8.150 nan 0.000 0.443 89 Y N -1.953 118.274 120.300 -0.123 0.000 2.710 89 Y HA 0.510 5.060 4.550 -0.000 0.000 0.117 89 Y C 0.265 176.117 175.900 -0.079 0.000 0.875 89 Y CA -0.154 57.888 58.100 -0.097 0.000 1.795 89 Y CB 0.105 38.517 38.460 -0.081 0.000 1.154 89 Y HN 0.229 nan 8.280 nan 0.000 0.308 90 D N -1.710 118.787 120.400 0.161 0.000 2.596 90 D HA 0.349 4.989 4.640 -0.000 0.000 0.234 90 D C 0.266 176.649 176.300 0.139 0.000 1.181 90 D CA -0.534 53.526 54.000 0.101 0.000 0.856 90 D CB 1.502 42.343 40.800 0.069 0.000 1.498 90 D HN 0.149 nan 8.370 nan 0.000 0.446 91 R N 0.663 121.277 120.500 0.189 0.000 2.091 91 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 91 R C 1.630 178.119 176.300 0.315 0.000 1.136 91 R CA 1.006 57.310 56.100 0.340 0.000 0.959 91 R CB -0.108 30.381 30.300 0.315 0.000 0.856 91 R HN 0.269 nan 8.270 nan 0.000 0.437 92 R N 0.841 121.449 120.500 0.179 0.000 2.241 92 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 92 R C 1.103 177.451 176.300 0.081 0.000 1.101 92 R CA 1.069 57.226 56.100 0.096 0.000 0.995 92 R CB -0.019 30.255 30.300 -0.044 0.000 0.870 92 R HN 0.236 nan 8.270 nan 0.000 0.463 93 D N -0.668 119.767 120.400 0.059 0.000 2.349 93 D HA -0.015 4.625 4.640 -0.000 0.000 0.224 93 D C -0.325 175.955 176.300 -0.033 0.000 1.029 93 D CA 0.428 54.423 54.000 -0.008 0.000 0.879 93 D CB 0.434 41.203 40.800 -0.053 0.000 0.906 93 D HN -0.025 nan 8.370 nan 0.000 0.528 94 V N 1.607 121.515 119.914 -0.010 0.000 2.432 94 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 94 V C 0.648 176.775 176.094 0.055 0.000 1.043 94 V CA -0.198 62.049 62.300 -0.089 0.000 0.925 94 V CB 1.426 32.984 31.823 -0.442 0.000 0.985 94 V HN 0.115 nan 8.190 nan 0.000 0.466 95 T N 1.035 115.619 114.554 0.050 0.000 2.906 95 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 95 T C 1.157 175.903 174.700 0.077 0.000 1.075 95 T CA 0.017 62.174 62.100 0.094 0.000 1.005 95 T CB 1.831 70.746 68.868 0.078 0.000 1.136 95 T HN 0.647 nan 8.240 nan 0.000 0.498 96 G N 0.555 109.425 108.800 0.117 0.000 2.442 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 96 G C 1.406 176.253 174.900 -0.088 0.000 1.141 96 G CA 0.856 46.022 45.100 0.110 0.000 0.763 96 G HN 0.874 nan 8.290 nan 0.000 0.554 97 R N 0.149 120.582 120.500 -0.112 0.000 2.091 97 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 97 R C 2.673 178.814 176.300 -0.266 0.000 1.136 97 R CA 1.773 57.671 56.100 -0.337 0.000 0.959 97 R CB -0.300 29.942 30.300 -0.096 0.000 0.856 97 R HN 0.479 nan 8.270 nan 0.000 0.437 98 Q N 0.199 119.924 119.800 -0.124 0.000 2.050 98 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 98 Q C 2.328 178.192 176.000 -0.226 0.000 0.980 98 Q CA 1.634 57.377 55.803 -0.100 0.000 0.840 98 Q CB -0.118 28.652 28.738 0.054 0.000 0.898 98 Q HN 0.364 nan 8.270 nan 0.000 0.424 99 L N 0.216 121.334 121.223 -0.174 0.000 2.046 99 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 99 L C 2.521 179.255 176.870 -0.228 0.000 1.077 99 L CA 1.072 55.752 54.840 -0.267 0.000 0.747 99 L CB -0.567 41.475 42.059 -0.029 0.000 0.896 99 L HN 0.223 nan 8.230 nan 0.000 0.432 100 A N -0.095 122.625 122.820 -0.166 0.000 1.877 100 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 100 A C 2.165 179.658 177.584 -0.152 0.000 1.186 100 A CA 2.026 53.986 52.037 -0.128 0.000 0.620 100 A CB -0.729 17.967 19.000 -0.507 0.000 0.822 100 A HN 0.460 nan 8.150 nan 0.000 0.443 101 N N 0.336 118.889 118.700 -0.245 0.000 2.104 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 101 N C 1.708 177.081 175.510 -0.228 0.000 1.024 101 N CA 1.861 54.790 53.050 -0.202 0.000 0.853 101 N CB -0.371 38.002 38.487 -0.191 0.000 1.008 101 N HN 0.219 nan 8.380 nan 0.000 0.424 102 V N 0.470 120.149 119.914 -0.393 0.000 2.343 102 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 102 V C 1.908 177.792 176.094 -0.348 0.000 1.051 102 V CA 1.384 63.366 62.300 -0.529 0.000 1.036 102 V CB -0.821 30.347 31.823 -1.093 0.000 0.654 102 V HN 0.239 nan 8.190 nan 0.000 0.451 103 Y N 0.773 120.951 120.300 -0.203 0.000 2.181 103 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 103 Y C 2.546 178.390 175.900 -0.094 0.000 1.146 103 Y CA 1.026 59.063 58.100 -0.105 0.000 1.164 103 Y CB -1.197 37.240 38.460 -0.039 0.000 0.982 103 Y HN 0.181 nan 8.280 nan 0.000 0.515 104 A N -0.189 122.660 122.820 0.049 0.000 1.873 104 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 104 A C 2.254 179.820 177.584 -0.031 0.000 1.193 104 A CA 2.144 54.174 52.037 -0.011 0.000 0.629 104 A CB -0.956 18.018 19.000 -0.043 0.000 0.826 104 A HN 0.540 nan 8.150 nan 0.000 0.447 105 Q N -1.061 118.703 119.800 -0.060 0.000 2.124 105 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 105 Q C 2.070 178.045 176.000 -0.043 0.000 0.977 105 Q CA 1.994 57.762 55.803 -0.058 0.000 0.850 105 Q CB -0.229 28.459 28.738 -0.084 0.000 0.901 105 Q HN 0.672 nan 8.270 nan 0.000 0.429 106 T N 1.380 115.906 114.554 -0.047 0.000 2.701 106 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 106 T C 1.868 176.551 174.700 -0.030 0.000 1.040 106 T CA 1.153 63.230 62.100 -0.039 0.000 1.147 106 T CB -0.276 68.580 68.868 -0.021 0.000 0.865 106 T HN 0.227 nan 8.240 nan 0.000 0.426 107 L N 0.776 122.003 121.223 0.006 0.000 2.083 107 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 107 L C 3.002 179.903 176.870 0.051 0.000 1.083 107 L CA 1.306 56.154 54.840 0.014 0.000 0.752 107 L CB -0.981 41.103 42.059 0.042 0.000 0.899 107 L HN 0.392 nan 8.230 nan 0.000 0.433 108 G N -0.899 107.915 108.800 0.022 0.000 2.440 108 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 108 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 108 G C 1.563 176.523 174.900 0.099 0.000 1.154 108 G CA 1.419 46.549 45.100 0.050 0.000 0.767 108 G HN 0.299 nan 8.290 nan 0.000 0.552 109 T N 1.238 115.816 114.554 0.041 0.000 2.737 109 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 109 T C 2.405 177.123 174.700 0.029 0.000 1.038 109 T CA 0.954 63.071 62.100 0.028 0.000 1.144 109 T CB -0.148 68.716 68.868 -0.007 0.000 0.866 109 T HN 0.256 nan 8.240 nan 0.000 0.434 110 I N 0.452 121.021 120.570 -0.002 0.000 2.127 110 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 110 I C 2.151 178.315 176.117 0.077 0.000 1.075 110 I CA 1.498 62.779 61.300 -0.032 0.000 1.334 110 I CB -0.467 37.407 38.000 -0.209 0.000 1.040 110 I HN 0.136 nan 8.210 nan 0.000 0.405 111 F N 1.501 121.463 119.950 0.020 0.000 2.192 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.301 111 F C 2.392 178.227 175.800 0.059 0.000 1.079 111 F CA 2.043 60.092 58.000 0.082 0.000 1.303 111 F CB -0.382 38.683 39.000 0.108 0.000 1.024 111 F HN -0.013 nan 8.300 nan 0.000 0.494 112 T N -0.642 113.959 114.554 0.078 0.000 2.837 112 T HA -0.049 4.301 4.350 -0.000 0.000 0.248 112 T C 1.491 176.165 174.700 -0.043 0.000 1.033 112 T CA 1.382 63.482 62.100 -0.001 0.000 1.150 112 T CB -0.093 68.819 68.868 0.073 0.000 0.865 112 T HN 0.285 nan 8.240 nan 0.000 0.425 113 E N 0.497 120.688 120.200 -0.015 0.000 2.481 113 E HA 0.168 4.518 4.350 -0.000 0.000 0.198 113 E C 0.520 177.109 176.600 -0.019 0.000 1.027 113 E CA -0.038 56.351 56.400 -0.019 0.000 0.900 113 E CB 0.468 30.164 29.700 -0.007 0.000 0.993 113 E HN 0.460 nan 8.360 nan 0.000 0.482 114 Q N 0.083 119.873 119.800 -0.018 0.000 2.227 114 Q HA 0.357 4.697 4.340 -0.000 0.000 0.245 114 Q C 0.950 176.948 176.000 -0.005 0.000 0.926 114 Q CA -0.137 55.667 55.803 0.003 0.000 0.895 114 Q CB 1.573 30.330 28.738 0.032 0.000 1.230 114 Q HN 0.095 nan 8.270 nan 0.000 0.450 115 A N 2.772 125.599 122.820 0.012 0.000 1.884 115 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 115 A C 0.835 178.417 177.584 -0.002 0.000 1.197 115 A CA 1.735 53.773 52.037 0.003 0.000 0.637 115 A CB -0.008 19.001 19.000 0.014 0.000 0.827 115 A HN 0.593 nan 8.150 nan 0.000 0.450 116 K N -0.435 119.985 120.400 0.033 0.000 2.316 116 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 116 K C -3.138 173.524 176.600 0.104 0.000 0.934 116 K CA -2.413 53.896 56.287 0.037 0.000 0.802 116 K CB 1.740 34.262 32.500 0.038 0.000 1.171 116 K HN -0.017 nan 8.250 nan 0.000 0.426 117 P HA 0.049 nan 4.420 nan 0.000 0.272 117 P C -1.237 176.267 177.300 0.341 0.000 1.240 117 P CA -0.217 63.020 63.100 0.228 0.000 0.791 117 P CB 0.248 32.090 31.700 0.237 0.000 0.978 118 Y N 0.781 121.186 120.300 0.176 0.000 2.359 118 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 118 Y C 1.000 176.983 175.900 0.138 0.000 1.058 118 Y CA -0.228 57.955 58.100 0.138 0.000 1.244 118 Y CB 0.090 38.642 38.460 0.153 0.000 1.187 118 Y HN 0.371 nan 8.280 nan 0.000 0.510 119 E N 3.728 123.998 120.200 0.117 0.000 2.148 119 E HA 0.300 4.650 4.350 -0.000 0.000 0.308 119 E C -0.666 176.015 176.600 0.134 0.000 1.278 119 E CA -0.277 56.171 56.400 0.080 0.000 1.368 119 E CB -0.073 29.637 29.700 0.017 0.000 1.229 119 E HN 0.388 nan 8.360 nan 0.000 0.494 120 V N -1.749 118.293 119.914 0.213 0.000 3.159 120 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 120 V C -0.942 175.250 176.094 0.164 0.000 1.190 120 V CA -1.071 61.355 62.300 0.210 0.000 1.037 120 V CB 2.482 34.476 31.823 0.284 0.000 1.060 120 V HN 0.265 nan 8.190 nan 0.000 0.437 121 E N 1.217 121.452 120.200 0.059 0.000 2.278 121 E HA 0.696 5.046 4.350 -0.000 0.000 0.272 121 E C -1.840 174.673 176.600 -0.145 0.000 0.890 121 E CA -0.682 55.713 56.400 -0.008 0.000 0.770 121 E CB 2.104 31.808 29.700 0.007 0.000 1.212 121 E HN 0.836 nan 8.360 nan 0.000 0.415 122 L N 2.463 123.572 121.223 -0.190 0.000 2.319 122 L HA 0.714 5.054 4.340 -0.000 0.000 0.267 122 L C -0.652 176.053 176.870 -0.275 0.000 1.011 122 L CA -1.228 53.388 54.840 -0.375 0.000 0.818 122 L CB 1.991 43.756 42.059 -0.490 0.000 1.316 122 L HN 0.581 nan 8.230 nan 0.000 0.432 123 C N 2.168 121.257 119.300 -0.351 0.000 2.431 123 C HA 0.769 5.229 4.460 -0.000 0.000 0.321 123 C C -0.557 174.412 174.990 -0.035 0.000 1.202 123 C CA -0.351 58.601 59.018 -0.109 0.000 1.398 123 C CB 1.035 28.776 27.740 0.002 0.000 2.047 123 C HN 0.553 nan 8.230 nan 0.000 0.465 124 V N 5.668 125.668 119.914 0.144 0.000 2.417 124 V HA 0.845 4.965 4.120 -0.000 0.000 0.291 124 V C 0.503 176.808 176.094 0.351 0.000 1.024 124 V CA 0.011 62.472 62.300 0.268 0.000 0.861 124 V CB 1.411 33.406 31.823 0.287 0.000 0.985 124 V HN 1.178 nan 8.190 nan 0.000 0.436 125 A N 4.080 127.139 122.820 0.398 0.000 2.401 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.310 125 A C -0.739 177.030 177.584 0.308 0.000 1.075 125 A CA -0.627 51.615 52.037 0.341 0.000 0.746 125 A CB 1.750 20.953 19.000 0.338 0.000 1.277 125 A HN 0.828 nan 8.150 nan 0.000 0.425 126 E N 0.744 121.080 120.200 0.228 0.000 2.293 126 E HA 0.616 4.966 4.350 -0.000 0.000 0.270 126 E C -1.079 175.598 176.600 0.128 0.000 0.879 126 E CA -0.722 55.792 56.400 0.191 0.000 0.756 126 E CB 2.059 31.879 29.700 0.201 0.000 1.208 126 E HN 0.797 nan 8.360 nan 0.000 0.428 127 V N 0.379 120.356 119.914 0.105 0.000 3.019 127 V HA 0.916 5.036 4.120 -0.000 0.000 0.317 127 V C 0.206 176.329 176.094 0.048 0.000 1.094 127 V CA -0.734 61.604 62.300 0.063 0.000 1.000 127 V CB 1.218 33.075 31.823 0.056 0.000 1.060 127 V HN 0.827 nan 8.190 nan 0.000 0.443 128 A N 0.771 123.618 122.820 0.045 0.000 2.366 128 A HA 0.422 4.742 4.320 -0.000 0.000 0.249 128 A C 0.419 178.047 177.584 0.073 0.000 1.084 128 A CA -0.299 51.785 52.037 0.078 0.000 0.794 128 A CB -0.321 18.716 19.000 0.063 0.000 1.034 128 A HN 1.012 nan 8.150 nan 0.000 0.491 129 H N -1.032 118.092 119.070 0.089 0.000 2.703 129 H HA 0.032 4.588 4.556 0.000 0.000 0.377 129 H C -0.562 174.848 175.328 0.137 0.000 1.392 129 H CA 0.756 56.878 56.048 0.123 0.000 1.458 129 H CB 0.253 30.086 29.762 0.118 0.000 1.529 129 H HN 0.667 nan 8.280 nan 0.000 0.619 130 Y N 0.226 120.622 120.300 0.160 0.000 2.650 130 Y HA 0.060 4.610 4.550 -0.000 0.000 0.331 130 Y C 1.252 177.203 175.900 0.085 0.000 1.165 130 Y CA 1.268 59.424 58.100 0.092 0.000 1.473 130 Y CB -0.279 38.230 38.460 0.082 0.000 1.224 130 Y HN 0.913 nan 8.280 nan 0.000 0.533 131 G N 3.739 112.354 108.800 -0.309 0.000 2.268 131 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 131 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 131 G C 0.248 175.094 174.900 -0.089 0.000 1.010 131 G CA 0.179 45.117 45.100 -0.271 0.000 0.618 131 G HN 0.604 nan 8.290 nan 0.000 0.516 132 E N 0.828 121.026 120.200 -0.003 0.000 2.383 132 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 132 E C -0.305 176.294 176.600 -0.003 0.000 1.050 132 E CA 0.325 56.737 56.400 0.020 0.000 0.896 132 E CB 0.719 30.465 29.700 0.076 0.000 0.982 132 E HN 0.068 nan 8.360 nan 0.000 0.424 133 T N 3.121 117.672 114.554 -0.005 0.000 2.756 133 T HA 0.340 4.690 4.350 -0.000 0.000 0.290 133 T C -0.614 174.087 174.700 0.002 0.000 0.985 133 T CA -0.352 61.739 62.100 -0.015 0.000 0.955 133 T CB 0.402 69.257 68.868 -0.022 0.000 0.930 133 T HN 0.258 nan 8.240 nan 0.000 0.451 134 K N 2.063 122.466 120.400 0.004 0.000 2.542 134 K HA 0.394 4.713 4.320 -0.000 0.000 0.259 134 K C -0.813 175.788 176.600 0.001 0.000 0.932 134 K CA -0.936 55.359 56.287 0.013 0.000 0.820 134 K CB 1.762 34.286 32.500 0.040 0.000 1.345 134 K HN 0.316 nan 8.250 nan 0.000 0.432 135 R N 3.098 123.594 120.500 -0.006 0.000 2.539 135 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 135 R C -2.339 173.951 176.300 -0.018 0.000 1.077 135 R CA -1.357 54.731 56.100 -0.020 0.000 1.097 135 R CB 0.575 30.854 30.300 -0.034 0.000 1.018 135 R HN 0.427 nan 8.270 nan 0.000 0.483 136 P HA 0.127 nan 4.420 nan 0.000 0.272 136 P C -1.168 176.103 177.300 -0.048 0.000 1.223 136 P CA 0.005 63.097 63.100 -0.012 0.000 0.784 136 P CB 0.619 32.316 31.700 -0.006 0.000 0.923 137 E N 1.281 121.466 120.200 -0.024 0.000 2.176 137 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 137 E C -0.897 175.632 176.600 -0.119 0.000 0.893 137 E CA -0.592 55.744 56.400 -0.107 0.000 0.761 137 E CB 1.115 30.814 29.700 -0.001 0.000 1.133 137 E HN 0.293 nan 8.360 nan 0.000 0.409 138 L N 3.422 124.477 121.223 -0.280 0.000 2.356 138 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 138 L C -1.186 175.492 176.870 -0.319 0.000 0.996 138 L CA -0.750 53.988 54.840 -0.170 0.000 0.822 138 L CB 0.805 42.784 42.059 -0.133 0.000 1.256 138 L HN 0.500 nan 8.230 nan 0.000 0.413 139 Y N 1.819 122.123 120.300 0.006 0.000 2.429 139 Y HA 0.633 5.183 4.550 -0.000 0.000 0.342 139 Y C -0.098 175.789 175.900 -0.021 0.000 1.004 139 Y CA -0.671 57.424 58.100 -0.008 0.000 1.075 139 Y CB 2.158 40.631 38.460 0.021 0.000 1.214 139 Y HN 0.446 nan 8.280 nan 0.000 0.455 140 R N 3.081 123.646 120.500 0.108 0.000 2.439 140 R HA 0.699 5.038 4.340 -0.000 0.000 0.310 140 R C -2.042 174.266 176.300 0.015 0.000 0.955 140 R CA -0.642 55.473 56.100 0.025 0.000 0.853 140 R CB 0.678 30.967 30.300 -0.019 0.000 1.171 140 R HN 0.659 nan 8.270 nan 0.000 0.449 141 I N 3.190 123.747 120.570 -0.021 0.000 2.433 141 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 141 I C 0.441 176.518 176.117 -0.067 0.000 1.001 141 I CA -0.392 60.886 61.300 -0.036 0.000 1.119 141 I CB 2.073 40.067 38.000 -0.010 0.000 1.289 141 I HN 0.655 nan 8.210 nan 0.000 0.438 142 T N 1.290 115.778 114.554 -0.111 0.000 2.948 142 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 142 T C 1.170 175.761 174.700 -0.182 0.000 1.019 142 T CA -0.440 61.572 62.100 -0.146 0.000 1.013 142 T CB 0.671 69.380 68.868 -0.265 0.000 1.117 142 T HN 0.618 nan 8.240 nan 0.000 0.533 143 Y N 0.700 120.975 120.300 -0.042 0.000 2.348 143 Y HA -0.142 4.408 4.550 -0.000 0.000 0.285 143 Y C 1.543 177.360 175.900 -0.138 0.000 1.173 143 Y CA 1.679 59.778 58.100 -0.001 0.000 1.263 143 Y CB -0.920 37.581 38.460 0.069 0.000 0.974 143 Y HN 0.700 nan 8.280 nan 0.000 0.547 144 D N -0.917 118.920 120.400 -0.938 0.000 2.369 144 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 144 D C 1.685 177.708 176.300 -0.461 0.000 1.077 144 D CA 0.555 53.934 54.000 -1.035 0.000 0.842 144 D CB 0.095 39.984 40.800 -1.517 0.000 0.947 144 D HN 0.550 nan 8.370 nan 0.000 0.509 145 G N 0.126 108.750 108.800 -0.293 0.000 2.159 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 145 G C 0.146 174.955 174.900 -0.152 0.000 0.986 145 G CA 0.103 45.111 45.100 -0.154 0.000 0.651 145 G HN 0.366 nan 8.290 nan 0.000 0.523 146 S N -0.030 115.541 115.700 -0.216 0.000 2.565 146 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 146 S C 0.224 174.763 174.600 -0.101 0.000 1.326 146 S CA 0.144 58.247 58.200 -0.161 0.000 1.045 146 S CB 1.875 64.952 63.200 -0.204 0.000 0.918 146 S HN 0.757 nan 8.310 nan 0.000 0.505 147 I N 1.246 121.782 120.570 -0.056 0.000 2.828 147 I HA 0.803 4.973 4.170 -0.000 0.000 0.302 147 I C -1.195 174.931 176.117 0.015 0.000 1.101 147 I CA -0.717 60.580 61.300 -0.004 0.000 1.031 147 I CB 1.758 39.766 38.000 0.014 0.000 1.231 147 I HN 0.720 nan 8.210 nan 0.000 0.427 148 A N 4.472 127.323 122.820 0.053 0.000 2.565 148 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 148 A C -2.123 175.455 177.584 -0.010 0.000 1.062 148 A CA -0.703 51.343 52.037 0.015 0.000 0.723 148 A CB 1.192 20.170 19.000 -0.036 0.000 1.282 148 A HN 0.680 nan 8.150 nan 0.000 0.400 149 D N 2.065 122.401 120.400 -0.107 0.000 2.280 149 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 149 D C -0.539 175.586 176.300 -0.292 0.000 1.082 149 D CA -0.340 53.452 54.000 -0.347 0.000 0.834 149 D CB 1.218 41.649 40.800 -0.614 0.000 1.100 149 D HN 0.278 nan 8.370 nan 0.000 0.486 150 E N 2.669 122.686 120.200 -0.305 0.000 2.266 150 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 150 E C -1.657 174.723 176.600 -0.366 0.000 1.018 150 E CA -2.162 54.046 56.400 -0.320 0.000 0.840 150 E CB 1.316 30.813 29.700 -0.338 0.000 1.082 150 E HN 0.268 nan 8.360 nan 0.000 0.395 151 P HA 0.052 nan 4.420 nan 0.000 0.226 151 P C 0.340 177.191 177.300 -0.747 0.000 1.161 151 P CA 1.103 63.869 63.100 -0.556 0.000 0.804 151 P CB 0.370 31.719 31.700 -0.585 0.000 0.829 152 H N -2.762 116.073 119.070 -0.392 0.000 2.545 152 H HA 0.330 4.886 4.556 0.000 0.000 0.251 152 H C 0.259 175.371 175.328 -0.360 0.000 0.934 152 H CA 0.012 55.803 56.048 -0.428 0.000 1.116 152 H CB 0.363 29.550 29.762 -0.958 0.000 1.439 152 H HN 0.061 nan 8.280 nan 0.000 0.445 153 F N -1.402 118.398 119.950 -0.249 0.000 2.713 153 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 153 F C -1.886 173.830 175.800 -0.139 0.000 1.141 153 F CA -1.592 56.291 58.000 -0.195 0.000 0.939 153 F CB 1.080 39.940 39.000 -0.234 0.000 1.325 153 F HN -0.270 nan 8.300 nan 0.000 0.453 154 V N 1.858 121.873 119.914 0.167 0.000 2.789 154 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 154 V C -1.099 175.078 176.094 0.138 0.000 1.073 154 V CA -0.855 61.503 62.300 0.097 0.000 0.921 154 V CB 1.967 33.799 31.823 0.015 0.000 1.009 154 V HN 0.832 nan 8.190 nan 0.000 0.426 155 V N 5.188 125.169 119.914 0.112 0.000 2.638 155 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 155 V C -0.435 175.678 176.094 0.033 0.000 1.052 155 V CA -0.389 61.953 62.300 0.070 0.000 0.885 155 V CB 1.859 33.727 31.823 0.075 0.000 0.999 155 V HN 0.912 nan 8.190 nan 0.000 0.424 156 M N 2.648 122.255 119.600 0.011 0.000 2.484 156 M HA 0.820 5.300 4.480 -0.000 0.000 0.289 156 M C 0.033 176.331 176.300 -0.003 0.000 1.206 156 M CA -0.440 54.857 55.300 -0.004 0.000 0.892 156 M CB 2.511 35.087 32.600 -0.040 0.000 1.712 156 M HN 0.967 nan 8.290 nan 0.000 0.462 157 G N 0.789 109.594 108.800 0.009 0.000 2.879 157 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 157 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 157 G C 0.067 174.980 174.900 0.022 0.000 1.115 157 G CA -0.103 45.008 45.100 0.018 0.000 0.770 157 G HN 1.713 nan 8.290 nan 0.000 0.601 158 G N 0.652 109.468 108.800 0.027 0.000 2.566 158 G HA2 0.247 4.207 3.960 -0.000 0.000 0.280 158 G HA3 0.247 4.207 3.960 -0.000 0.000 0.280 158 G C 0.805 175.717 174.900 0.020 0.000 1.225 158 G CA 1.287 46.401 45.100 0.022 0.000 0.966 158 G HN 2.815 nan 8.290 nan 0.000 0.560 159 T N -1.756 112.807 114.554 0.016 0.000 2.794 159 T HA 0.546 4.896 4.350 -0.000 0.000 0.304 159 T C 1.547 176.255 174.700 0.013 0.000 0.973 159 T CA 0.832 62.941 62.100 0.014 0.000 0.972 159 T CB 0.939 69.814 68.868 0.010 0.000 0.952 159 T HN 1.550 nan 8.240 nan 0.000 0.509 160 T N 1.038 115.603 114.554 0.018 0.000 2.852 160 T HA -0.036 4.314 4.350 -0.000 0.000 0.256 160 T C 1.529 176.239 174.700 0.018 0.000 1.038 160 T CA 0.480 62.592 62.100 0.019 0.000 1.141 160 T CB -0.414 68.471 68.868 0.029 0.000 0.869 160 T HN 0.631 nan 8.240 nan 0.000 0.439 161 E N 2.261 122.473 120.200 0.020 0.000 2.086 161 E HA -0.166 4.184 4.350 -0.000 0.000 0.205 161 E C -0.343 176.262 176.600 0.008 0.000 1.027 161 E CA 1.964 58.375 56.400 0.019 0.000 0.830 161 E CB -1.490 28.220 29.700 0.017 0.000 0.751 161 E HN 0.458 nan 8.360 nan 0.000 0.456 162 P HA -0.181 nan 4.420 nan 0.000 0.214 162 P C 1.466 178.753 177.300 -0.022 0.000 1.163 162 P CA 1.352 64.447 63.100 -0.008 0.000 0.889 162 P CB -0.082 31.614 31.700 -0.007 0.000 0.790 163 I N -1.188 119.368 120.570 -0.024 0.000 2.315 163 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 163 I C 2.329 178.398 176.117 -0.079 0.000 1.117 163 I CA 1.336 62.606 61.300 -0.049 0.000 1.404 163 I CB -0.937 37.041 38.000 -0.037 0.000 1.071 163 I HN -0.087 nan 8.210 nan 0.000 0.419 164 A N 1.596 124.398 122.820 -0.030 0.000 1.845 164 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 164 A C 2.143 179.708 177.584 -0.031 0.000 1.195 164 A CA 1.953 53.992 52.037 0.004 0.000 0.616 164 A CB -0.779 18.271 19.000 0.084 0.000 0.832 164 A HN 0.414 nan 8.150 nan 0.000 0.443 165 N N 0.507 119.202 118.700 -0.008 0.000 2.069 165 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 165 N C 1.956 177.438 175.510 -0.046 0.000 1.031 165 N CA 1.653 54.699 53.050 -0.007 0.000 0.852 165 N CB -0.630 37.858 38.487 0.000 0.000 1.018 165 N HN 0.482 nan 8.380 nan 0.000 0.423 166 A N 1.069 123.849 122.820 -0.067 0.000 1.940 166 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 166 A C 2.251 179.757 177.584 -0.130 0.000 1.176 166 A CA 1.123 53.112 52.037 -0.080 0.000 0.631 166 A CB -0.584 18.372 19.000 -0.074 0.000 0.814 166 A HN 0.195 nan 8.150 nan 0.000 0.446 167 L N -0.413 120.668 121.223 -0.237 0.000 2.095 167 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 167 L C 2.271 178.910 176.870 -0.384 0.000 1.080 167 L CA 2.184 56.770 54.840 -0.423 0.000 0.759 167 L CB -0.534 41.041 42.059 -0.805 0.000 0.914 167 L HN 0.467 nan 8.230 nan 0.000 0.439 168 K N -0.412 119.841 120.400 -0.245 0.000 2.160 168 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 168 K C 1.725 178.362 176.600 0.061 0.000 1.047 168 K CA 1.916 58.236 56.287 0.056 0.000 0.930 168 K CB 0.033 32.609 32.500 0.127 0.000 0.720 168 K HN 0.486 nan 8.250 nan 0.000 0.450 169 E N -0.554 119.646 120.200 0.001 0.000 2.190 169 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 169 E C 1.399 178.004 176.600 0.009 0.000 0.978 169 E CA 1.097 57.503 56.400 0.009 0.000 0.839 169 E CB 0.368 30.064 29.700 -0.007 0.000 0.787 169 E HN 0.347 nan 8.360 nan 0.000 0.473 170 S N -0.297 115.399 115.700 -0.006 0.000 2.554 170 S HA 0.041 4.511 4.470 -0.000 0.000 0.226 170 S C 0.155 174.768 174.600 0.022 0.000 0.980 170 S CA -0.616 57.579 58.200 -0.008 0.000 0.939 170 S CB -0.270 62.912 63.200 -0.031 0.000 0.832 170 S HN 0.190 nan 8.310 nan 0.000 0.486 171 Y N 3.273 123.527 120.300 -0.076 0.000 2.632 171 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 171 Y C 0.054 175.937 175.900 -0.029 0.000 1.174 171 Y CA -0.804 57.270 58.100 -0.043 0.000 1.469 171 Y CB -0.007 38.474 38.460 0.036 0.000 1.242 171 Y HN 0.355 nan 8.280 nan 0.000 0.540 172 A N 6.702 129.138 122.820 -0.640 0.000 2.343 172 A HA 0.386 4.706 4.320 -0.000 0.000 0.308 172 A C -0.580 176.506 177.584 -0.829 0.000 1.092 172 A CA -0.899 50.769 52.037 -0.616 0.000 0.751 172 A CB 0.644 19.487 19.000 -0.261 0.000 1.203 172 A HN 0.827 nan 8.150 nan 0.000 0.452 173 E N 1.968 121.765 120.200 -0.672 0.000 2.383 173 E HA 0.176 4.526 4.350 -0.000 0.000 0.264 173 E C 0.364 176.886 176.600 -0.130 0.000 1.050 173 E CA -0.027 56.198 56.400 -0.292 0.000 0.896 173 E CB 0.250 29.913 29.700 -0.062 0.000 0.982 173 E HN 0.717 nan 8.360 nan 0.000 0.424 174 N N 0.486 119.164 118.700 -0.038 0.000 2.909 174 N HA -0.201 4.539 4.740 -0.000 0.000 0.242 174 N C -1.134 174.369 175.510 -0.011 0.000 0.975 174 N CA 0.932 53.966 53.050 -0.026 0.000 0.921 174 N CB -1.453 37.012 38.487 -0.036 0.000 1.112 174 N HN 0.553 nan 8.380 nan 0.000 0.581 175 A N 0.227 123.043 122.820 -0.007 0.000 2.498 175 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 175 A C 0.933 178.598 177.584 0.134 0.000 1.068 175 A CA 0.804 52.855 52.037 0.023 0.000 0.766 175 A CB 0.401 19.390 19.000 -0.018 0.000 1.003 175 A HN 0.478 nan 8.150 nan 0.000 0.497 176 S N 0.842 116.603 115.700 0.102 0.000 2.608 176 S HA 0.187 4.657 4.470 -0.000 0.000 0.261 176 S C 1.260 175.961 174.600 0.168 0.000 1.314 176 S CA -0.040 58.252 58.200 0.155 0.000 0.992 176 S CB 0.292 63.535 63.200 0.073 0.000 0.935 176 S HN 1.114 nan 8.310 nan 0.000 0.564 177 L N 3.490 124.829 121.223 0.194 0.000 2.017 177 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 177 L C 2.426 179.242 176.870 -0.090 0.000 1.073 177 L CA 2.544 57.367 54.840 -0.029 0.000 0.745 177 L CB -1.574 40.531 42.059 0.077 0.000 0.894 177 L HN 0.905 nan 8.230 nan 0.000 0.432 178 T N -0.544 113.997 114.554 -0.022 0.000 2.746 178 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 178 T C 1.569 176.246 174.700 -0.038 0.000 1.039 178 T CA 1.501 63.581 62.100 -0.032 0.000 1.142 178 T CB -0.429 68.432 68.868 -0.011 0.000 0.866 178 T HN 0.436 nan 8.240 nan 0.000 0.444 179 D N 1.432 121.818 120.400 -0.023 0.000 2.097 179 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 179 D C 2.484 178.760 176.300 -0.041 0.000 0.989 179 D CA 1.340 55.325 54.000 -0.025 0.000 0.827 179 D CB -0.294 40.499 40.800 -0.012 0.000 0.966 179 D HN 0.407 nan 8.370 nan 0.000 0.456 180 A N 1.153 123.941 122.820 -0.054 0.000 1.902 180 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 180 A C 2.172 179.691 177.584 -0.109 0.000 1.181 180 A CA 0.959 52.948 52.037 -0.079 0.000 0.623 180 A CB -0.687 18.224 19.000 -0.149 0.000 0.818 180 A HN 0.210 nan 8.150 nan 0.000 0.443 181 L N 0.100 121.244 121.223 -0.133 0.000 1.970 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 181 L C 2.462 179.289 176.870 -0.071 0.000 1.071 181 L CA 2.202 56.976 54.840 -0.110 0.000 0.751 181 L CB -0.782 41.217 42.059 -0.100 0.000 0.889 181 L HN 0.384 nan 8.230 nan 0.000 0.432 182 R N -0.460 120.006 120.500 -0.057 0.000 2.083 182 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 182 R C 2.333 178.605 176.300 -0.046 0.000 1.137 182 R CA 1.978 58.052 56.100 -0.044 0.000 0.951 182 R CB -0.653 29.626 30.300 -0.035 0.000 0.851 182 R HN 0.421 nan 8.270 nan 0.000 0.434 183 I N 0.803 121.345 120.570 -0.048 0.000 2.151 183 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 183 I C 2.679 178.758 176.117 -0.064 0.000 1.080 183 I CA 1.510 62.781 61.300 -0.049 0.000 1.339 183 I CB -0.526 37.453 38.000 -0.036 0.000 1.039 183 I HN 0.254 nan 8.210 nan 0.000 0.409 184 A N 0.554 123.334 122.820 -0.066 0.000 1.845 184 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 184 A C 2.394 179.942 177.584 -0.060 0.000 1.195 184 A CA 1.984 53.977 52.037 -0.073 0.000 0.616 184 A CB -1.137 17.822 19.000 -0.068 0.000 0.832 184 A HN 0.227 nan 8.150 nan 0.000 0.443 185 V N 0.168 120.053 119.914 -0.048 0.000 2.370 185 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 185 V C 2.963 179.034 176.094 -0.037 0.000 1.068 185 V CA 2.113 64.392 62.300 -0.036 0.000 1.061 185 V CB -1.548 30.257 31.823 -0.030 0.000 0.656 185 V HN 0.663 nan 8.190 nan 0.000 0.455 186 A N 0.365 123.159 122.820 -0.043 0.000 1.828 186 A HA -0.123 4.196 4.320 -0.000 0.000 0.215 186 A C 2.500 180.055 177.584 -0.048 0.000 1.203 186 A CA 2.240 54.252 52.037 -0.041 0.000 0.614 186 A CB -1.268 17.706 19.000 -0.043 0.000 0.844 186 A HN 0.652 nan 8.150 nan 0.000 0.445 187 A N -1.274 121.505 122.820 -0.068 0.000 2.054 187 A HA -0.168 4.152 4.320 -0.000 0.000 0.223 187 A C 2.040 179.587 177.584 -0.061 0.000 1.169 187 A CA 2.039 54.027 52.037 -0.082 0.000 0.655 187 A CB -0.563 18.355 19.000 -0.136 0.000 0.812 187 A HN 0.513 nan 8.150 nan 0.000 0.462 188 L N -1.249 119.944 121.223 -0.049 0.000 2.179 188 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 188 L C 2.329 179.186 176.870 -0.023 0.000 1.096 188 L CA 1.780 56.601 54.840 -0.032 0.000 0.779 188 L CB -0.725 41.319 42.059 -0.024 0.000 0.922 188 L HN 0.398 nan 8.230 nan 0.000 0.443 189 R N -0.555 119.930 120.500 -0.024 0.000 2.096 189 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 189 R C 2.231 178.520 176.300 -0.018 0.000 1.127 189 R CA 1.313 57.402 56.100 -0.018 0.000 0.968 189 R CB -0.411 29.878 30.300 -0.019 0.000 0.861 189 R HN 0.390 nan 8.270 nan 0.000 0.440 190 A N -0.427 122.379 122.820 -0.024 0.000 1.940 190 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 190 A C 1.290 178.864 177.584 -0.016 0.000 1.176 190 A CA 1.572 53.595 52.037 -0.022 0.000 0.631 190 A CB -0.758 18.224 19.000 -0.030 0.000 0.814 190 A HN 0.464 nan 8.150 nan 0.000 0.446 205 V N 0.977 120.892 119.914 0.002 0.000 2.343 205 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 205 V C 3.215 179.314 176.094 0.009 0.000 1.051 205 V CA 3.145 65.448 62.300 0.005 0.000 1.036 205 V CB -0.779 31.047 31.823 0.005 0.000 0.654 205 V HN 1.083 nan 8.190 nan 0.000 0.451 206 A N 0.394 123.218 122.820 0.007 0.000 2.070 206 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 206 A C 2.234 179.823 177.584 0.009 0.000 1.159 206 A CA 1.911 53.952 52.037 0.007 0.000 0.656 206 A CB -0.401 18.602 19.000 0.005 0.000 0.800 206 A HN 0.697 nan 8.150 nan 0.000 0.453 207 S N -1.670 114.036 115.700 0.009 0.000 2.554 207 S HA 0.582 5.052 4.470 -0.000 0.000 0.226 207 S C 0.075 174.685 174.600 0.017 0.000 0.980 207 S CA -0.511 57.696 58.200 0.012 0.000 0.939 207 S CB -0.273 62.931 63.200 0.008 0.000 0.832 207 S HN 0.278 nan 8.310 nan 0.000 0.486 208 L N 1.030 122.264 121.223 0.019 0.000 2.388 208 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 208 L C -0.519 176.372 176.870 0.035 0.000 0.998 208 L CA -0.603 54.252 54.840 0.025 0.000 0.817 208 L CB 2.312 44.381 42.059 0.017 0.000 1.338 208 L HN 0.131 nan 8.230 nan 0.000 0.414 209 E N 1.809 122.038 120.200 0.048 0.000 2.129 209 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 209 E C -1.734 174.908 176.600 0.069 0.000 0.900 209 E CA -0.507 55.932 56.400 0.065 0.000 0.755 209 E CB 1.830 31.581 29.700 0.085 0.000 1.117 209 E HN 0.333 nan 8.360 nan 0.000 0.410 210 V N 2.691 122.639 119.914 0.056 0.000 2.656 210 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 210 V C -0.453 175.657 176.094 0.025 0.000 1.051 210 V CA -0.548 61.780 62.300 0.046 0.000 0.893 210 V CB 1.463 33.293 31.823 0.011 0.000 0.999 210 V HN 0.807 nan 8.190 nan 0.000 0.426 211 A N 3.523 126.363 122.820 0.034 0.000 2.612 211 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 211 A C -1.153 176.422 177.584 -0.016 0.000 1.075 211 A CA -0.319 51.659 52.037 -0.098 0.000 0.680 211 A CB 2.145 20.976 19.000 -0.283 0.000 1.279 211 A HN 1.793 nan 8.150 nan 0.000 0.411 212 V N -1.461 118.370 119.914 -0.138 0.000 3.007 212 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 212 V C -0.884 175.233 176.094 0.037 0.000 1.120 212 V CA -0.869 61.445 62.300 0.024 0.000 0.980 212 V CB 1.737 33.602 31.823 0.072 0.000 1.033 212 V HN 0.835 nan 8.190 nan 0.000 0.429 213 L N 2.569 123.905 121.223 0.188 0.000 2.259 213 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 213 L C -0.486 176.471 176.870 0.145 0.000 1.051 213 L CA -0.077 54.891 54.840 0.213 0.000 0.824 213 L CB 0.877 43.099 42.059 0.272 0.000 1.206 213 L HN 0.785 nan 8.230 nan 0.000 0.429 214 D N 2.726 123.193 120.400 0.110 0.000 2.411 214 D HA 0.264 4.904 4.640 -0.000 0.000 0.225 214 D C 0.901 177.240 176.300 0.066 0.000 1.156 214 D CA -0.140 53.910 54.000 0.082 0.000 0.874 214 D CB 1.853 42.699 40.800 0.077 0.000 1.034 214 D HN 0.543 nan 8.370 nan 0.000 0.502 215 A N 4.408 127.243 122.820 0.024 0.000 2.070 215 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 215 A C 1.935 179.559 177.584 0.067 0.000 1.159 215 A CA 0.785 52.839 52.037 0.029 0.000 0.656 215 A CB -0.409 18.579 19.000 -0.021 0.000 0.800 215 A HN 0.694 nan 8.150 nan 0.000 0.453 216 N N -0.147 118.590 118.700 0.061 0.000 2.512 216 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 216 N C -0.005 175.642 175.510 0.228 0.000 1.073 216 N CA 0.144 53.264 53.050 0.118 0.000 0.911 216 N CB -0.063 38.465 38.487 0.070 0.000 0.964 216 N HN 0.211 nan 8.380 nan 0.000 0.447 217 R N 1.026 121.624 120.500 0.164 0.000 2.543 217 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 217 R C -1.425 174.946 176.300 0.120 0.000 1.074 217 R CA -1.616 54.556 56.100 0.119 0.000 1.076 217 R CB -0.031 30.317 30.300 0.080 0.000 0.993 217 R HN 0.137 nan 8.270 nan 0.000 0.459 218 P HA -0.057 nan 4.420 nan 0.000 0.215 218 P C 0.878 178.119 177.300 -0.098 0.000 1.157 218 P CA 1.381 64.291 63.100 -0.316 0.000 0.863 218 P CB 0.391 31.886 31.700 -0.342 0.000 0.787 219 R N -1.882 118.595 120.500 -0.039 0.000 3.007 219 R HA 0.238 4.577 4.340 -0.000 0.000 0.162 219 R C 0.311 176.609 176.300 -0.002 0.000 1.083 219 R CA -0.081 56.016 56.100 -0.005 0.000 1.093 219 R CB 0.561 30.849 30.300 -0.021 0.000 1.305 219 R HN -0.117 nan 8.270 nan 0.000 0.511 220 R N 1.125 121.626 120.500 0.002 0.000 2.248 220 R HA 0.282 4.622 4.340 -0.000 0.000 0.337 220 R C 0.450 176.799 176.300 0.082 0.000 1.106 220 R CA 0.130 56.248 56.100 0.030 0.000 0.959 220 R CB 1.519 31.836 30.300 0.028 0.000 1.075 220 R HN 0.346 nan 8.270 nan 0.000 0.480 221 A N 4.559 127.442 122.820 0.104 0.000 1.898 221 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 221 A C 0.698 178.387 177.584 0.175 0.000 1.181 221 A CA 0.602 52.717 52.037 0.129 0.000 0.620 221 A CB -0.195 18.881 19.000 0.127 0.000 0.819 221 A HN 0.648 nan 8.150 nan 0.000 0.442 222 F N 1.365 121.371 119.950 0.092 0.000 2.607 222 F HA 0.333 4.859 4.527 -0.000 0.000 0.374 222 F C 0.811 176.666 175.800 0.092 0.000 1.104 222 F CA 0.585 58.654 58.000 0.115 0.000 1.296 222 F CB 0.459 39.522 39.000 0.104 0.000 1.085 222 F HN 0.446 nan 8.300 nan 0.000 0.584 223 R N 5.159 125.359 120.500 -0.500 0.000 2.579 223 R HA 0.467 4.807 4.340 -0.000 0.000 0.260 223 R C -1.767 174.290 176.300 -0.405 0.000 1.103 223 R CA -1.100 54.849 56.100 -0.252 0.000 0.942 223 R CB 1.087 31.346 30.300 -0.068 0.000 1.251 223 R HN 0.635 nan 8.270 nan 0.000 0.450 224 R N 2.535 122.930 120.500 -0.175 0.000 2.410 224 R HA 0.439 4.779 4.340 -0.000 0.000 0.288 224 R C -0.252 176.020 176.300 -0.046 0.000 1.051 224 R CA -0.521 55.520 56.100 -0.097 0.000 1.021 224 R CB 1.176 31.500 30.300 0.039 0.000 1.032 224 R HN 0.496 nan 8.270 nan 0.000 0.481 225 I N 2.042 122.590 120.570 -0.036 0.000 2.337 225 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 225 I C 0.153 176.271 176.117 0.000 0.000 1.041 225 I CA -0.135 61.155 61.300 -0.018 0.000 1.199 225 I CB 1.632 39.617 38.000 -0.026 0.000 1.370 225 I HN 0.525 nan 8.210 nan 0.000 0.470 226 T N 3.586 118.145 114.554 0.008 0.000 2.901 226 T HA 0.755 5.105 4.350 -0.000 0.000 0.293 226 T C 0.341 175.048 174.700 0.013 0.000 1.084 226 T CA 0.613 62.722 62.100 0.015 0.000 1.008 226 T CB 1.651 70.534 68.868 0.026 0.000 1.170 226 T HN 0.946 nan 8.240 nan 0.000 0.509 227 G N 2.187 110.994 108.800 0.013 0.000 2.566 227 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G C 1.302 176.206 174.900 0.007 0.000 1.225 227 G CA 1.290 46.397 45.100 0.010 0.000 0.966 227 G HN 1.878 nan 8.290 nan 0.000 0.560 228 S N -0.002 115.702 115.700 0.007 0.000 2.387 228 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 228 S C 2.686 177.289 174.600 0.004 0.000 1.035 228 S CA 2.822 61.025 58.200 0.005 0.000 1.014 228 S CB -0.822 62.381 63.200 0.006 0.000 0.836 228 S HN 2.139 nan 8.310 nan 0.000 0.466 229 A N 1.888 124.711 122.820 0.005 0.000 1.877 229 A HA 0.079 4.398 4.320 -0.000 0.000 0.216 229 A C 2.236 179.820 177.584 -0.001 0.000 1.186 229 A CA 1.571 53.610 52.037 0.003 0.000 0.620 229 A CB -0.872 18.131 19.000 0.005 0.000 0.822 229 A HN 0.517 nan 8.150 nan 0.000 0.443 230 L N -0.652 120.571 121.223 -0.000 0.000 2.083 230 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 230 L C 2.377 179.244 176.870 -0.005 0.000 1.083 230 L CA 2.553 57.391 54.840 -0.004 0.000 0.752 230 L CB -0.727 41.332 42.059 -0.001 0.000 0.899 230 L HN 0.433 nan 8.230 nan 0.000 0.433 231 Q N 0.107 119.907 119.800 -0.001 0.000 2.050 231 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 231 Q C 2.217 178.215 176.000 -0.003 0.000 0.980 231 Q CA 2.260 58.062 55.803 -0.002 0.000 0.840 231 Q CB -0.644 28.095 28.738 0.001 0.000 0.898 231 Q HN 0.599 nan 8.270 nan 0.000 0.424 232 A N -0.213 122.605 122.820 -0.002 0.000 1.902 232 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 232 A C 1.943 179.524 177.584 -0.005 0.000 1.181 232 A CA 1.574 53.610 52.037 -0.002 0.000 0.623 232 A CB -0.656 18.344 19.000 0.000 0.000 0.818 232 A HN 0.399 nan 8.150 nan 0.000 0.443 233 L N -0.937 120.281 121.223 -0.008 0.000 2.083 233 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 233 L C 2.271 179.131 176.870 -0.017 0.000 1.083 233 L CA 1.136 55.968 54.840 -0.014 0.000 0.752 233 L CB -1.039 41.007 42.059 -0.022 0.000 0.899 233 L HN 0.230 nan 8.230 nan 0.000 0.433 234 L N -1.391 119.823 121.223 -0.015 0.000 2.093 234 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 234 L C 1.435 178.298 176.870 -0.012 0.000 1.085 234 L CA 0.633 55.464 54.840 -0.015 0.000 0.755 234 L CB -0.806 41.246 42.059 -0.012 0.000 0.904 234 L HN -0.092 nan 8.230 nan 0.000 0.435 235 V N 0.000 119.909 119.914 -0.009 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 235 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556