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 3ce1_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKAIAVLKGD SPVQGVITFT QEXXXGPVTV SGEIKNMDAN AQRGFHVHQF DATA SEQUENCE GDNSNGcTSA GPHFNPTGTN HGDRTAEVRH VGDLGNVKTD ASGVAKVQIS DATA SEQUENCE DSQLSLVGPH SIIGRTIVIH AGEDDLGKTD HPESLKTGNA GARSAcGVIG DATA SEQUENCE IAA 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.147 176.117 0.050 0.000 1.063 5 I CA 0.000 61.320 61.300 0.034 0.000 1.566 5 I CB 0.000 38.017 38.000 0.029 0.000 1.214 6 K N 3.171 123.602 120.400 0.052 0.000 2.426 6 K HA 0.948 5.269 4.320 0.001 0.000 0.251 6 K C -1.326 175.324 176.600 0.082 0.000 0.941 6 K CA -0.387 55.947 56.287 0.077 0.000 0.808 6 K CB 3.198 35.736 32.500 0.063 0.000 1.265 6 K HN 0.856 nan 8.250 nan 0.000 0.432 7 A N 3.324 126.232 122.820 0.145 0.000 2.532 7 A HA 0.843 5.163 4.320 0.001 0.000 0.290 7 A C -1.596 176.159 177.584 0.285 0.000 1.143 7 A CA -0.827 51.296 52.037 0.143 0.000 0.728 7 A CB 1.263 20.277 19.000 0.022 0.000 1.317 7 A HN 0.755 nan 8.150 nan 0.000 0.414 8 I N -0.988 119.728 120.570 0.243 0.000 2.918 8 I HA 0.692 4.863 4.170 0.001 0.000 0.301 8 I C -0.916 175.336 176.117 0.225 0.000 1.312 8 I CA -0.499 60.952 61.300 0.252 0.000 1.007 8 I CB 2.096 40.171 38.000 0.125 0.000 1.281 8 I HN 1.133 nan 8.210 nan 0.000 0.440 9 A N 5.683 128.646 122.820 0.239 0.000 2.449 9 A HA 0.777 5.097 4.320 0.001 0.000 0.302 9 A C -1.794 175.856 177.584 0.111 0.000 1.048 9 A CA -0.501 51.638 52.037 0.171 0.000 0.708 9 A CB 1.900 21.043 19.000 0.240 0.000 1.274 9 A HN 0.378 nan 8.150 nan 0.000 0.410 10 V N 2.876 122.833 119.914 0.072 0.000 2.347 10 V HA 0.373 4.493 4.120 0.001 0.000 0.280 10 V C -0.703 175.417 176.094 0.044 0.000 1.021 10 V CA -0.262 62.067 62.300 0.049 0.000 0.847 10 V CB 0.835 32.677 31.823 0.032 0.000 0.990 10 V HN 0.693 nan 8.190 nan 0.000 0.444 11 L N 6.464 127.713 121.223 0.044 0.000 2.289 11 L HA 0.609 4.949 4.340 0.001 0.000 0.285 11 L C 0.171 177.052 176.870 0.017 0.000 1.049 11 L CA 0.391 55.253 54.840 0.037 0.000 0.804 11 L CB 0.966 43.059 42.059 0.056 0.000 1.195 11 L HN 0.575 nan 8.230 nan 0.000 0.428 12 K N 1.249 121.653 120.400 0.007 0.000 2.533 12 K HA 0.891 5.211 4.320 0.001 0.000 0.272 12 K C -0.503 176.091 176.600 -0.010 0.000 0.985 12 K CA -0.913 55.373 56.287 -0.001 0.000 0.876 12 K CB 2.670 35.171 32.500 0.001 0.000 1.452 12 K HN 0.688 nan 8.250 nan 0.000 0.439 13 G N -0.046 108.747 108.800 -0.012 0.000 2.570 13 G HA2 0.127 4.087 3.960 0.001 0.000 0.310 13 G HA3 0.127 4.087 3.960 0.001 0.000 0.310 13 G C -1.615 173.277 174.900 -0.012 0.000 1.266 13 G CA -0.438 44.651 45.100 -0.018 0.000 0.825 13 G HN 0.506 nan 8.290 nan 0.000 0.483 14 D N 0.664 121.057 120.400 -0.013 0.000 2.896 14 D HA 0.482 5.122 4.640 0.001 0.000 0.240 14 D C 0.384 176.682 176.300 -0.005 0.000 1.193 14 D CA 0.568 54.564 54.000 -0.007 0.000 0.983 14 D CB -0.473 40.325 40.800 -0.004 0.000 1.074 14 D HN 0.760 nan 8.370 nan 0.000 0.496 15 S N 0.132 115.829 115.700 -0.005 0.000 2.643 15 S HA 0.398 4.868 4.470 0.001 0.000 0.266 15 S C -2.509 172.089 174.600 -0.004 0.000 1.130 15 S CA -0.851 57.347 58.200 -0.003 0.000 0.817 15 S CB 1.201 64.398 63.200 -0.005 0.000 1.107 15 S HN -0.046 nan 8.310 nan 0.000 0.471 16 P HA 0.220 nan 4.420 nan 0.000 0.245 16 P C 0.103 177.400 177.300 -0.006 0.000 1.206 16 P CA 0.176 63.274 63.100 -0.004 0.000 0.781 16 P CB -0.237 31.461 31.700 -0.004 0.000 0.994 17 V N 2.184 122.094 119.914 -0.007 0.000 2.585 17 V HA 0.110 4.231 4.120 0.001 0.000 0.296 17 V C 0.430 176.520 176.094 -0.006 0.000 1.035 17 V CA 0.486 62.781 62.300 -0.008 0.000 1.084 17 V CB 0.058 31.876 31.823 -0.008 0.000 0.953 17 V HN 0.303 nan 8.190 nan 0.000 0.483 18 Q N 3.736 123.532 119.800 -0.007 0.000 2.391 18 Q HA 0.862 5.203 4.340 0.001 0.000 0.279 18 Q C -0.624 175.374 176.000 -0.004 0.000 1.028 18 Q CA -0.225 55.576 55.803 -0.002 0.000 0.836 18 Q CB 2.269 31.006 28.738 -0.002 0.000 1.414 18 Q HN 0.891 nan 8.270 nan 0.000 0.397 19 G N -0.150 108.652 108.800 0.004 0.000 2.488 19 G HA2 0.583 4.543 3.960 0.001 0.000 0.301 19 G HA3 0.583 4.543 3.960 0.001 0.000 0.301 19 G C -1.796 173.111 174.900 0.012 0.000 1.339 19 G CA -0.349 44.750 45.100 -0.001 0.000 0.803 19 G HN 0.804 nan 8.290 nan 0.000 0.482 20 V N 1.026 120.942 119.914 0.004 0.000 2.569 20 V HA 0.540 4.661 4.120 0.001 0.000 0.301 20 V C -0.821 175.268 176.094 -0.008 0.000 1.044 20 V CA -0.686 61.621 62.300 0.012 0.000 0.874 20 V CB 1.597 33.423 31.823 0.006 0.000 1.002 20 V HN 0.624 nan 8.190 nan 0.000 0.424 21 I N 4.164 124.735 120.570 0.001 0.000 2.406 21 I HA 0.515 4.685 4.170 0.001 0.000 0.290 21 I C 0.429 176.446 176.117 -0.167 0.000 0.999 21 I CA -0.119 61.120 61.300 -0.102 0.000 1.124 21 I CB 2.276 40.233 38.000 -0.072 0.000 1.289 21 I HN 0.782 nan 8.210 nan 0.000 0.441 22 T N 3.003 117.408 114.554 -0.249 0.000 2.925 22 T HA 0.763 5.113 4.350 0.001 0.000 0.285 22 T C -0.767 173.698 174.700 -0.393 0.000 1.021 22 T CA -0.504 61.499 62.100 -0.161 0.000 1.042 22 T CB 1.465 70.306 68.868 -0.044 0.000 1.037 22 T HN 0.191 nan 8.240 nan 0.000 0.481 23 F N 1.111 121.081 119.950 0.035 0.000 2.539 23 F HA 0.586 5.114 4.527 0.000 0.000 0.318 23 F C 0.589 176.405 175.800 0.026 0.000 1.135 23 F CA -0.774 57.247 58.000 0.034 0.000 0.915 23 F CB 2.580 41.595 39.000 0.025 0.000 1.176 23 F HN 0.942 nan 8.300 nan 0.000 0.440 24 T N 0.406 115.064 114.554 0.173 0.000 2.900 24 T HA 0.690 5.040 4.350 0.001 0.000 0.295 24 T C -1.195 173.564 174.700 0.099 0.000 1.044 24 T CA -0.751 61.417 62.100 0.113 0.000 0.995 24 T CB 2.403 71.311 68.868 0.067 0.000 1.072 24 T HN 0.718 nan 8.240 nan 0.000 0.473 25 Q N 0.926 120.771 119.800 0.076 0.000 2.320 25 Q HA 0.325 4.665 4.340 0.001 0.000 0.272 25 Q C -0.661 175.365 176.000 0.044 0.000 1.023 25 Q CA -0.629 55.211 55.803 0.062 0.000 0.855 25 Q CB 2.800 31.577 28.738 0.064 0.000 1.367 25 Q HN 0.922 nan 8.270 nan 0.000 0.406 31 P HA 0.435 nan 4.420 nan 0.000 0.272 31 P C -0.216 177.124 177.300 0.067 0.000 1.223 31 P CA -0.320 62.812 63.100 0.054 0.000 0.784 31 P CB 1.386 33.115 31.700 0.047 0.000 0.923 32 V N 2.192 122.160 119.914 0.090 0.000 2.465 32 V HA 0.206 4.326 4.120 0.001 0.000 0.279 32 V C 0.611 176.772 176.094 0.113 0.000 1.045 32 V CA -0.049 62.322 62.300 0.120 0.000 0.938 32 V CB 1.076 33.000 31.823 0.169 0.000 0.986 32 V HN 0.556 nan 8.190 nan 0.000 0.467 33 T N 4.944 119.555 114.554 0.095 0.000 2.744 33 T HA 0.464 4.815 4.350 0.001 0.000 0.291 33 T C -0.209 174.510 174.700 0.032 0.000 0.957 33 T CA -0.244 61.891 62.100 0.058 0.000 1.002 33 T CB 1.097 69.986 68.868 0.034 0.000 0.919 33 T HN 0.381 nan 8.240 nan 0.000 0.468 34 V N 3.289 123.200 119.914 -0.004 0.000 2.370 34 V HA 0.726 4.846 4.120 0.001 0.000 0.283 34 V C 0.157 176.178 176.094 -0.122 0.000 1.023 34 V CA -0.545 61.671 62.300 -0.139 0.000 0.857 34 V CB 1.500 33.301 31.823 -0.036 0.000 0.985 34 V HN 0.887 nan 8.190 nan 0.000 0.443 35 S N 2.626 118.214 115.700 -0.187 0.000 2.556 35 S HA 0.972 5.442 4.470 0.001 0.000 0.271 35 S C -0.298 174.220 174.600 -0.136 0.000 1.135 35 S CA 0.340 58.465 58.200 -0.125 0.000 0.858 35 S CB 1.989 65.140 63.200 -0.080 0.000 1.114 35 S HN 1.658 nan 8.310 nan 0.000 0.468 36 G N 1.948 110.682 108.800 -0.109 0.000 2.369 36 G HA2 0.291 4.252 3.960 0.001 0.000 0.293 36 G HA3 0.291 4.252 3.960 0.001 0.000 0.293 36 G C -2.262 172.581 174.900 -0.095 0.000 1.301 36 G CA -0.758 44.288 45.100 -0.091 0.000 0.913 36 G HN 0.669 nan 8.290 nan 0.000 0.540 37 E N -0.602 119.553 120.200 -0.076 0.000 2.222 37 E HA 0.611 4.962 4.350 0.001 0.000 0.267 37 E C -0.742 175.816 176.600 -0.070 0.000 0.884 37 E CA -0.703 55.651 56.400 -0.078 0.000 0.764 37 E CB 2.538 32.205 29.700 -0.056 0.000 1.169 37 E HN 0.435 nan 8.360 nan 0.000 0.413 38 I N 2.557 123.074 120.570 -0.087 0.000 2.406 38 I HA 0.373 4.544 4.170 0.001 0.000 0.290 38 I C -0.183 175.900 176.117 -0.057 0.000 0.999 38 I CA -0.688 60.571 61.300 -0.068 0.000 1.124 38 I CB 1.392 39.338 38.000 -0.091 0.000 1.289 38 I HN 0.222 nan 8.210 nan 0.000 0.441 39 K N 4.159 124.537 120.400 -0.037 0.000 2.352 39 K HA 0.521 4.841 4.320 0.001 0.000 0.240 39 K C -0.176 176.410 176.600 -0.023 0.000 1.017 39 K CA -0.927 55.342 56.287 -0.030 0.000 0.851 39 K CB 1.160 33.646 32.500 -0.024 0.000 1.261 39 K HN 0.551 nan 8.250 nan 0.000 0.451 40 N N 0.036 118.724 118.700 -0.020 0.000 2.776 40 N HA -0.170 4.570 4.740 0.001 0.000 0.250 40 N C -0.653 174.850 175.510 -0.013 0.000 1.112 40 N CA 1.094 54.135 53.050 -0.014 0.000 0.733 40 N CB -1.473 37.008 38.487 -0.011 0.000 1.097 40 N HN 0.553 nan 8.380 nan 0.000 0.558 41 M N 0.116 119.705 119.600 -0.018 0.000 2.245 41 M HA 0.219 4.700 4.480 0.001 0.000 0.292 41 M C 0.591 176.884 176.300 -0.011 0.000 1.176 41 M CA -0.348 54.944 55.300 -0.015 0.000 1.035 41 M CB 0.498 33.084 32.600 -0.024 0.000 1.440 41 M HN -0.131 nan 8.290 nan 0.000 0.494 42 D N 1.167 121.564 120.400 -0.006 0.000 2.423 42 D HA 0.258 4.898 4.640 0.001 0.000 0.238 42 D C -0.400 175.894 176.300 -0.009 0.000 1.142 42 D CA 0.289 54.286 54.000 -0.004 0.000 0.884 42 D CB 0.612 41.413 40.800 0.002 0.000 1.199 42 D HN 0.609 nan 8.370 nan 0.000 0.438 43 A N 2.264 125.079 122.820 -0.008 0.000 2.340 43 A HA 0.222 4.543 4.320 0.001 0.000 0.268 43 A C 0.655 178.233 177.584 -0.010 0.000 1.100 43 A CA -0.488 51.542 52.037 -0.011 0.000 0.803 43 A CB 0.166 19.161 19.000 -0.009 0.000 1.043 43 A HN 0.679 nan 8.150 nan 0.000 0.488 44 N N -1.347 117.345 118.700 -0.013 0.000 2.725 44 N HA -0.192 4.549 4.740 0.001 0.000 0.251 44 N C -0.057 175.447 175.510 -0.009 0.000 1.031 44 N CA 1.133 54.176 53.050 -0.012 0.000 0.720 44 N CB -1.344 37.138 38.487 -0.008 0.000 0.930 44 N HN 1.167 nan 8.380 nan 0.000 0.543 45 A N 0.015 122.828 122.820 -0.011 0.000 2.387 45 A HA 0.711 5.031 4.320 0.001 0.000 0.298 45 A C -0.386 177.193 177.584 -0.008 0.000 1.165 45 A CA -0.576 51.457 52.037 -0.006 0.000 0.814 45 A CB 1.691 20.690 19.000 -0.002 0.000 1.357 45 A HN 0.145 nan 8.150 nan 0.000 0.443 46 Q N 0.671 120.472 119.800 0.001 0.000 2.340 46 Q HA 0.547 4.888 4.340 0.001 0.000 0.268 46 Q C -1.206 174.806 176.000 0.019 0.000 1.031 46 Q CA -0.789 55.017 55.803 0.005 0.000 0.804 46 Q CB 2.312 31.058 28.738 0.013 0.000 1.286 46 Q HN 0.559 nan 8.270 nan 0.000 0.448 47 R N 0.705 121.216 120.500 0.019 0.000 2.621 47 R HA 0.447 4.788 4.340 0.001 0.000 0.284 47 R C -0.258 176.083 176.300 0.069 0.000 0.998 47 R CA -0.728 55.400 56.100 0.048 0.000 0.895 47 R CB 1.929 32.249 30.300 0.034 0.000 1.195 47 R HN 0.798 nan 8.270 nan 0.000 0.450 48 G N 1.567 110.427 108.800 0.100 0.000 2.441 48 G HA2 0.312 4.273 3.960 0.001 0.000 0.243 48 G HA3 0.312 4.273 3.960 0.001 0.000 0.243 48 G C -1.040 173.837 174.900 -0.037 0.000 1.281 48 G CA 0.104 45.213 45.100 0.016 0.000 0.854 48 G HN 0.374 nan 8.290 nan 0.000 0.560 49 F N 2.433 122.081 119.950 -0.503 0.000 2.612 49 F HA 0.534 5.061 4.527 0.000 0.000 0.332 49 F C -0.557 175.042 175.800 -0.335 0.000 1.167 49 F CA -1.042 56.784 58.000 -0.290 0.000 0.970 49 F CB 1.305 40.248 39.000 -0.094 0.000 1.234 49 F HN 0.623 nan 8.300 nan 0.000 0.453 50 H N 3.096 122.124 119.070 -0.071 0.000 2.930 50 H HA 0.593 5.149 4.556 0.000 0.000 0.371 50 H C -1.266 173.990 175.328 -0.121 0.000 1.169 50 H CA -1.349 54.601 56.048 -0.165 0.000 1.157 50 H CB 2.099 31.653 29.762 -0.346 0.000 1.789 50 H HN 0.267 nan 8.280 nan 0.000 0.547 51 V N 3.254 123.163 119.914 -0.008 0.000 2.432 51 V HA 0.087 4.207 4.120 0.001 0.000 0.271 51 V C 0.285 176.421 176.094 0.070 0.000 1.046 51 V CA -0.214 62.100 62.300 0.025 0.000 0.945 51 V CB 0.006 31.823 31.823 -0.011 0.000 0.992 51 V HN 0.727 nan 8.190 nan 0.000 0.471 52 H N 2.987 122.047 119.070 -0.018 0.000 2.496 52 H HA 0.214 4.770 4.556 0.001 0.000 0.342 52 H C 0.671 175.937 175.328 -0.102 0.000 1.170 52 H CA -0.485 55.573 56.048 0.017 0.000 1.274 52 H CB 2.187 31.995 29.762 0.077 0.000 1.538 52 H HN 0.650 nan 8.280 nan 0.000 0.542 53 Q N 1.487 121.225 119.800 -0.103 0.000 2.079 53 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 53 Q C -0.471 175.233 176.000 -0.494 0.000 0.974 53 Q CA 1.362 56.925 55.803 -0.400 0.000 0.840 53 Q CB 0.289 28.561 28.738 -0.778 0.000 0.898 53 Q HN 0.316 nan 8.270 nan 0.000 0.430 54 F N -0.960 119.008 119.950 0.029 0.000 2.443 54 F HA 0.436 4.963 4.527 0.001 0.000 0.335 54 F C 0.892 176.676 175.800 -0.026 0.000 1.104 54 F CA -1.009 56.986 58.000 -0.008 0.000 1.013 54 F CB 1.549 40.557 39.000 0.012 0.000 1.136 54 F HN -0.077 nan 8.300 nan 0.000 0.470 55 G N 1.108 109.997 108.800 0.148 0.000 3.709 55 G HA2 0.090 4.050 3.960 0.001 0.000 0.272 55 G HA3 0.090 4.050 3.960 0.001 0.000 0.272 55 G C -0.752 174.184 174.900 0.060 0.000 1.259 55 G CA -0.119 45.015 45.100 0.057 0.000 1.512 55 G HN 0.488 nan 8.290 nan 0.000 0.625 56 D N 0.127 120.581 120.400 0.091 0.000 2.441 56 D HA 0.103 4.743 4.640 0.001 0.000 0.231 56 D C 0.267 176.585 176.300 0.030 0.000 1.073 56 D CA -0.586 53.438 54.000 0.040 0.000 0.850 56 D CB 0.523 41.329 40.800 0.010 0.000 1.062 56 D HN 0.192 nan 8.370 nan 0.000 0.524 57 N N 2.238 120.944 118.700 0.011 0.000 2.238 57 N HA -0.063 4.677 4.740 0.001 0.000 0.222 57 N C 1.010 176.519 175.510 -0.002 0.000 1.133 57 N CA 0.013 53.066 53.050 0.004 0.000 0.854 57 N CB 0.492 38.980 38.487 0.001 0.000 1.041 57 N HN 0.339 nan 8.380 nan 0.000 0.510 58 S N -0.073 115.623 115.700 -0.006 0.000 2.447 58 S HA -0.069 4.402 4.470 0.001 0.000 0.233 58 S C 1.049 175.643 174.600 -0.008 0.000 1.006 58 S CA 0.701 58.895 58.200 -0.010 0.000 0.957 58 S CB -0.099 63.090 63.200 -0.018 0.000 0.773 58 S HN 0.224 nan 8.310 nan 0.000 0.507 59 N N 1.438 120.135 118.700 -0.005 0.000 2.610 59 N HA 0.389 5.130 4.740 0.001 0.000 0.309 59 N C 0.709 176.219 175.510 -0.000 0.000 1.536 59 N CA 0.544 53.593 53.050 -0.002 0.000 0.954 59 N CB 0.132 38.619 38.487 -0.000 0.000 1.310 59 N HN 0.520 nan 8.380 nan 0.000 0.502 60 G N 0.396 109.194 108.800 -0.003 0.000 2.582 60 G HA2 -0.368 3.592 3.960 0.001 0.000 0.288 60 G HA3 -0.368 3.592 3.960 0.001 0.000 0.288 60 G C 1.100 175.993 174.900 -0.012 0.000 1.247 60 G CA 0.219 45.314 45.100 -0.008 0.000 0.972 60 G HN 0.441 nan 8.290 nan 0.000 0.557 61 c N 0.332 118.916 118.600 -0.027 0.000 2.456 61 c HA 0.169 4.739 4.570 0.001 0.000 0.279 61 c C 3.108 177.180 174.090 -0.031 0.000 1.427 61 c CA 1.649 57.947 56.329 -0.052 0.000 1.778 61 c CB -1.511 40.942 42.510 -0.095 0.000 1.842 61 c HN 0.815 nan 8.230 nan 0.000 0.531 62 T N 1.625 116.178 114.554 -0.001 0.000 2.788 62 T HA -0.135 4.216 4.350 0.001 0.000 0.268 62 T C 1.869 176.605 174.700 0.059 0.000 1.044 62 T CA 1.958 64.076 62.100 0.030 0.000 1.139 62 T CB -0.310 68.575 68.868 0.028 0.000 0.867 62 T HN 0.759 nan 8.240 nan 0.000 0.454 63 S N 1.388 117.117 115.700 0.048 0.000 2.603 63 S HA 0.275 4.745 4.470 0.001 0.000 0.229 63 S C 2.100 176.790 174.600 0.150 0.000 0.972 63 S CA 0.394 58.635 58.200 0.068 0.000 0.935 63 S CB -0.333 62.879 63.200 0.020 0.000 0.769 63 S HN 0.484 nan 8.310 nan 0.000 0.536 64 A N 1.481 124.385 122.820 0.140 0.000 2.172 64 A HA 0.477 4.798 4.320 0.001 0.000 0.216 64 A C 1.616 179.406 177.584 0.343 0.000 1.154 64 A CA 0.692 52.850 52.037 0.203 0.000 0.701 64 A CB -1.279 17.751 19.000 0.050 0.000 0.789 64 A HN 1.351 nan 8.150 nan 0.000 0.465 65 G N -0.797 108.217 108.800 0.358 0.000 2.598 65 G HA2 -0.176 3.785 3.960 0.001 0.000 0.244 65 G HA3 -0.176 3.785 3.960 0.001 0.000 0.244 65 G C -2.467 172.608 174.900 0.291 0.000 1.302 65 G CA -0.174 45.148 45.100 0.370 0.000 0.903 65 G HN 0.512 nan 8.290 nan 0.000 0.575 66 P HA 0.279 nan 4.420 nan 0.000 0.282 66 P C -0.083 177.129 177.300 -0.147 0.000 1.287 66 P CA -0.452 62.626 63.100 -0.036 0.000 0.792 66 P CB 0.318 31.950 31.700 -0.113 0.000 1.163 67 H N -1.028 117.740 119.070 -0.503 0.000 2.972 67 H HA -0.004 4.553 4.556 0.001 0.000 0.343 67 H C 0.058 175.158 175.328 -0.381 0.000 1.054 67 H CA -0.559 55.144 56.048 -0.575 0.000 1.412 67 H CB -0.014 29.406 29.762 -0.571 0.000 1.385 67 H HN 0.287 nan 8.280 nan 0.000 0.600 68 F N 3.485 123.268 119.950 -0.278 0.000 2.571 68 F HA -0.020 4.507 4.527 0.001 0.000 0.384 68 F C 0.245 175.889 175.800 -0.261 0.000 1.058 68 F CA -0.395 57.446 58.000 -0.265 0.000 1.200 68 F CB -0.043 38.833 39.000 -0.208 0.000 1.077 68 F HN 0.481 nan 8.300 nan 0.000 0.558 69 N N 7.799 126.107 118.700 -0.655 0.000 2.673 69 N HA 0.295 5.035 4.740 0.001 0.000 0.265 69 N C -2.177 173.011 175.510 -0.537 0.000 1.709 69 N CA -1.364 51.353 53.050 -0.555 0.000 0.792 69 N CB 0.479 38.702 38.487 -0.441 0.000 1.286 69 N HN 0.266 nan 8.380 nan 0.000 0.506 70 P HA -0.040 nan 4.420 nan 0.000 0.223 70 P C 0.837 177.957 177.300 -0.300 0.000 1.151 70 P CA 1.053 63.827 63.100 -0.542 0.000 0.787 70 P CB 0.064 31.295 31.700 -0.782 0.000 0.788 71 T N -5.048 109.328 114.554 -0.296 0.000 3.107 71 T HA 0.331 4.682 4.350 0.001 0.000 0.249 71 T C 1.327 175.981 174.700 -0.077 0.000 1.096 71 T CA 0.374 62.403 62.100 -0.118 0.000 1.012 71 T CB -1.066 67.757 68.868 -0.075 0.000 0.977 71 T HN 0.215 nan 8.240 nan 0.000 0.527 72 G N 0.800 109.544 108.800 -0.093 0.000 2.295 72 G HA2 -0.215 3.745 3.960 0.001 0.000 0.287 72 G HA3 -0.215 3.745 3.960 0.001 0.000 0.287 72 G C 0.043 174.939 174.900 -0.006 0.000 1.055 72 G CA 0.512 45.584 45.100 -0.046 0.000 0.922 72 G HN 0.838 nan 8.290 nan 0.000 0.503 73 T N -1.229 113.343 114.554 0.030 0.000 2.768 73 T HA 0.611 4.961 4.350 0.001 0.000 0.268 73 T C 0.677 175.421 174.700 0.072 0.000 0.969 73 T CA -0.139 61.977 62.100 0.026 0.000 1.008 73 T CB 0.916 69.772 68.868 -0.019 0.000 1.371 73 T HN 0.362 nan 8.240 nan 0.000 0.587 74 N N -0.329 118.331 118.700 -0.066 0.000 2.485 74 N HA 0.337 5.077 4.740 0.001 0.000 0.280 74 N C -1.233 173.932 175.510 -0.576 0.000 1.205 74 N CA -0.690 52.265 53.050 -0.159 0.000 0.959 74 N CB 0.824 39.265 38.487 -0.077 0.000 1.206 74 N HN 0.609 nan 8.380 nan 0.000 0.545 75 H N -0.814 117.831 119.070 -0.708 0.000 2.815 75 H HA 0.411 4.967 4.556 0.000 0.000 0.350 75 H C 0.024 175.160 175.328 -0.320 0.000 1.080 75 H CA 0.602 56.225 56.048 -0.708 0.000 1.433 75 H CB 0.309 29.892 29.762 -0.299 0.000 1.432 75 H HN 0.608 nan 8.280 nan 0.000 0.592 76 G N 3.190 111.443 108.800 -0.912 0.000 2.645 76 G HA2 0.194 4.155 3.960 0.001 0.000 0.292 76 G HA3 0.194 4.155 3.960 0.001 0.000 0.292 76 G C -1.184 173.433 174.900 -0.473 0.000 1.415 76 G CA -0.826 43.967 45.100 -0.512 0.000 0.785 76 G HN 0.671 nan 8.290 nan 0.000 0.483 77 D N -0.714 119.567 120.400 -0.199 0.000 2.368 77 D HA 0.092 4.733 4.640 0.001 0.000 0.240 77 D C 1.693 177.949 176.300 -0.074 0.000 1.169 77 D CA -0.454 53.495 54.000 -0.086 0.000 0.906 77 D CB 1.231 42.014 40.800 -0.029 0.000 1.187 77 D HN 0.432 nan 8.370 nan 0.000 0.435 78 R N 0.151 120.646 120.500 -0.009 0.000 2.117 78 R HA -0.157 4.184 4.340 0.001 0.000 0.243 78 R C 1.487 177.786 176.300 -0.001 0.000 1.143 78 R CA 1.983 58.090 56.100 0.012 0.000 0.968 78 R CB -0.237 30.096 30.300 0.055 0.000 0.863 78 R HN 0.596 nan 8.270 nan 0.000 0.444 79 T N -2.682 111.870 114.554 -0.004 0.000 3.107 79 T HA 0.389 4.739 4.350 0.001 0.000 0.249 79 T C 0.499 175.188 174.700 -0.019 0.000 1.096 79 T CA 0.062 62.159 62.100 -0.005 0.000 1.012 79 T CB 0.432 69.302 68.868 0.002 0.000 0.977 79 T HN 0.269 nan 8.240 nan 0.000 0.527 80 A N 1.237 124.034 122.820 -0.038 0.000 2.304 80 A HA 0.459 4.779 4.320 0.001 0.000 0.271 80 A C 1.384 178.939 177.584 -0.048 0.000 1.091 80 A CA -0.408 51.600 52.037 -0.048 0.000 0.812 80 A CB 0.478 19.433 19.000 -0.074 0.000 1.056 80 A HN 0.416 nan 8.150 nan 0.000 0.489 81 E N 0.433 120.607 120.200 -0.043 0.000 2.077 81 E HA -0.073 4.277 4.350 0.001 0.000 0.193 81 E C -0.215 176.353 176.600 -0.053 0.000 0.989 81 E CA 1.129 57.505 56.400 -0.039 0.000 0.800 81 E CB 0.053 29.735 29.700 -0.030 0.000 0.746 81 E HN 0.404 nan 8.360 nan 0.000 0.452 82 V N 2.649 122.520 119.914 -0.073 0.000 2.333 82 V HA 0.340 4.460 4.120 0.001 0.000 0.274 82 V C -0.342 175.657 176.094 -0.158 0.000 1.028 82 V CA -0.282 61.960 62.300 -0.097 0.000 0.851 82 V CB 0.768 32.538 31.823 -0.088 0.000 1.000 82 V HN 0.285 nan 8.190 nan 0.000 0.456 83 R N 2.142 122.540 120.500 -0.171 0.000 2.663 83 R HA 0.553 4.893 4.340 0.001 0.000 0.267 83 R C -1.046 175.144 176.300 -0.184 0.000 1.038 83 R CA -1.049 54.899 56.100 -0.254 0.000 0.886 83 R CB 1.169 31.356 30.300 -0.189 0.000 1.249 83 R HN 0.637 nan 8.270 nan 0.000 0.463 84 H N 0.234 119.232 119.070 -0.120 0.000 2.790 84 H HA 0.031 4.588 4.556 0.001 0.000 0.358 84 H C 1.166 176.406 175.328 -0.147 0.000 1.103 84 H CA -0.341 55.631 56.048 -0.127 0.000 1.426 84 H CB 1.315 31.044 29.762 -0.054 0.000 1.424 84 H HN 0.306 nan 8.280 nan 0.000 0.599 85 V N 2.743 122.596 119.914 -0.103 0.000 2.380 85 V HA -0.243 3.877 4.120 0.001 0.000 0.251 85 V C 2.285 178.378 176.094 -0.001 0.000 1.063 85 V CA 2.357 64.581 62.300 -0.126 0.000 1.055 85 V CB -0.710 30.891 31.823 -0.370 0.000 0.657 85 V HN 1.077 nan 8.190 nan 0.000 0.455 86 G N -0.829 107.983 108.800 0.020 0.000 2.848 86 G HA2 -0.065 3.895 3.960 0.001 0.000 0.208 86 G HA3 -0.065 3.895 3.960 0.001 0.000 0.208 86 G C 0.137 175.052 174.900 0.024 0.000 1.152 86 G CA -0.080 45.058 45.100 0.063 0.000 0.789 86 G HN 0.451 nan 8.290 nan 0.000 0.531 87 D N 0.605 121.034 120.400 0.049 0.000 2.352 87 D HA 0.255 4.895 4.640 0.001 0.000 0.245 87 D C 0.939 177.306 176.300 0.112 0.000 1.224 87 D CA -0.042 54.011 54.000 0.087 0.000 0.879 87 D CB 1.456 42.223 40.800 -0.054 0.000 1.057 87 D HN 0.079 nan 8.370 nan 0.000 0.491 88 L N 1.706 123.038 121.223 0.183 0.000 2.818 88 L HA 0.278 4.618 4.340 0.001 0.000 0.243 88 L C 1.396 178.394 176.870 0.213 0.000 1.185 88 L CA -0.336 54.611 54.840 0.178 0.000 0.988 88 L CB -0.232 41.935 42.059 0.181 0.000 1.292 88 L HN 0.552 nan 8.230 nan 0.000 0.519 89 G N 0.942 109.868 108.800 0.211 0.000 2.562 89 G HA2 -0.258 3.703 3.960 0.001 0.000 0.250 89 G HA3 -0.258 3.703 3.960 0.001 0.000 0.250 89 G C -0.308 174.692 174.900 0.167 0.000 1.269 89 G CA -0.592 44.611 45.100 0.172 0.000 0.919 89 G HN 0.279 nan 8.290 nan 0.000 0.574 90 N N 0.316 119.083 118.700 0.113 0.000 2.473 90 N HA 0.542 5.282 4.740 0.001 0.000 0.291 90 N C 0.465 175.991 175.510 0.027 0.000 1.083 90 N CA 0.308 53.402 53.050 0.073 0.000 0.951 90 N CB 1.803 40.323 38.487 0.055 0.000 1.164 90 N HN 1.185 nan 8.380 nan 0.000 0.480 91 V N -0.770 119.123 119.914 -0.034 0.000 2.834 91 V HA 0.577 4.697 4.120 0.001 0.000 0.313 91 V C 0.050 176.093 176.094 -0.085 0.000 1.060 91 V CA -0.777 61.452 62.300 -0.118 0.000 0.989 91 V CB 1.404 33.038 31.823 -0.316 0.000 1.041 91 V HN 0.405 nan 8.190 nan 0.000 0.459 92 K N 2.115 122.465 120.400 -0.084 0.000 2.159 92 K HA 0.601 4.922 4.320 0.001 0.000 0.266 92 K C -0.061 176.499 176.600 -0.067 0.000 0.975 92 K CA -0.319 55.933 56.287 -0.058 0.000 0.865 92 K CB 1.854 34.328 32.500 -0.043 0.000 1.087 92 K HN 1.026 nan 8.250 nan 0.000 0.446 93 T N -1.082 113.442 114.554 -0.051 0.000 2.929 93 T HA 0.259 4.609 4.350 0.001 0.000 0.284 93 T C -0.017 174.661 174.700 -0.036 0.000 1.014 93 T CA -1.048 61.022 62.100 -0.049 0.000 1.051 93 T CB 1.179 70.022 68.868 -0.041 0.000 1.028 93 T HN 0.602 nan 8.240 nan 0.000 0.485 94 D N 1.326 121.704 120.400 -0.036 0.000 2.478 94 D HA 0.416 5.056 4.640 0.001 0.000 0.274 94 D C 1.538 177.825 176.300 -0.022 0.000 1.234 94 D CA -0.474 53.510 54.000 -0.027 0.000 1.069 94 D CB 0.044 40.827 40.800 -0.029 0.000 1.113 94 D HN 0.612 nan 8.370 nan 0.000 0.571 95 A N -0.677 122.133 122.820 -0.018 0.000 2.121 95 A HA -0.044 4.276 4.320 0.001 0.000 0.218 95 A C 1.895 179.470 177.584 -0.014 0.000 1.154 95 A CA 1.062 53.091 52.037 -0.014 0.000 0.679 95 A CB -0.647 18.346 19.000 -0.012 0.000 0.795 95 A HN 0.415 nan 8.150 nan 0.000 0.458 96 S N -1.385 114.305 115.700 -0.017 0.000 2.575 96 S HA 0.368 4.838 4.470 0.001 0.000 0.215 96 S C 1.287 175.876 174.600 -0.019 0.000 0.966 96 S CA 0.604 58.794 58.200 -0.016 0.000 0.911 96 S CB 0.055 63.245 63.200 -0.017 0.000 0.780 96 S HN 1.535 nan 8.310 nan 0.000 0.514 97 G N 1.216 110.004 108.800 -0.021 0.000 2.147 97 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 97 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 97 G C -0.056 174.825 174.900 -0.032 0.000 1.005 97 G CA 0.072 45.158 45.100 -0.023 0.000 0.713 97 G HN 0.420 nan 8.290 nan 0.000 0.515 98 V N 0.406 120.298 119.914 -0.037 0.000 2.398 98 V HA 0.782 4.903 4.120 0.001 0.000 0.286 98 V C 0.632 176.688 176.094 -0.064 0.000 1.026 98 V CA -0.315 61.956 62.300 -0.048 0.000 0.868 98 V CB 1.695 33.493 31.823 -0.042 0.000 0.982 98 V HN 1.119 nan 8.190 nan 0.000 0.443 99 A N 4.993 127.760 122.820 -0.089 0.000 2.252 99 A HA 0.556 4.876 4.320 0.001 0.000 0.309 99 A C 0.124 177.629 177.584 -0.132 0.000 1.285 99 A CA -0.575 51.388 52.037 -0.124 0.000 0.900 99 A CB 0.137 19.029 19.000 -0.180 0.000 1.157 99 A HN 0.819 nan 8.150 nan 0.000 0.536 100 K N 2.808 123.140 120.400 -0.112 0.000 2.244 100 K HA 0.359 4.679 4.320 0.001 0.000 0.263 100 K C -0.746 175.778 176.600 -0.126 0.000 1.103 100 K CA -0.304 55.922 56.287 -0.103 0.000 0.966 100 K CB 1.080 33.537 32.500 -0.071 0.000 1.429 100 K HN 0.481 nan 8.250 nan 0.000 0.434 101 V N 3.031 122.845 119.914 -0.167 0.000 2.555 101 V HA 0.060 4.181 4.120 0.001 0.000 0.286 101 V C -0.023 176.001 176.094 -0.116 0.000 1.044 101 V CA -0.069 62.112 62.300 -0.198 0.000 1.026 101 V CB 1.028 32.663 31.823 -0.314 0.000 0.981 101 V HN 0.643 nan 8.190 nan 0.000 0.480 102 Q N 4.947 124.699 119.800 -0.080 0.000 2.526 102 Q HA 0.581 4.922 4.340 0.001 0.000 0.238 102 Q C -1.560 174.432 176.000 -0.013 0.000 0.866 102 Q CA 0.045 55.822 55.803 -0.044 0.000 0.801 102 Q CB 1.204 29.919 28.738 -0.038 0.000 1.380 102 Q HN 0.729 nan 8.270 nan 0.000 0.446 103 I N 1.206 121.783 120.570 0.011 0.000 2.582 103 I HA 0.531 4.701 4.170 0.001 0.000 0.292 103 I C -0.665 175.481 176.117 0.049 0.000 1.066 103 I CA -0.978 60.349 61.300 0.046 0.000 1.053 103 I CB 2.526 40.586 38.000 0.100 0.000 1.241 103 I HN 0.453 nan 8.210 nan 0.000 0.421 104 S N 3.920 119.649 115.700 0.048 0.000 2.474 104 S HA 0.452 4.922 4.470 0.001 0.000 0.321 104 S C -1.193 173.444 174.600 0.061 0.000 1.080 104 S CA -0.402 57.829 58.200 0.052 0.000 1.106 104 S CB 0.775 63.997 63.200 0.037 0.000 0.984 104 S HN 0.649 nan 8.310 nan 0.000 0.464 105 D N 2.412 122.859 120.400 0.077 0.000 2.649 105 D HA 0.489 5.129 4.640 0.001 0.000 0.249 105 D C 0.267 176.612 176.300 0.075 0.000 1.112 105 D CA -0.454 53.593 54.000 0.078 0.000 0.850 105 D CB 1.850 42.710 40.800 0.100 0.000 1.399 105 D HN 0.363 nan 8.370 nan 0.000 0.503 106 S N 1.685 117.421 115.700 0.061 0.000 2.548 106 S HA -0.013 4.457 4.470 0.001 0.000 0.215 106 S C 1.354 175.994 174.600 0.067 0.000 0.976 106 S CA 0.199 58.433 58.200 0.056 0.000 0.908 106 S CB 0.197 63.422 63.200 0.040 0.000 0.781 106 S HN 0.538 nan 8.310 nan 0.000 0.519 107 Q N 0.417 120.262 119.800 0.075 0.000 2.297 107 Q HA 0.227 4.568 4.340 0.001 0.000 0.203 107 Q C 0.224 176.299 176.000 0.126 0.000 0.931 107 Q CA 0.255 56.114 55.803 0.093 0.000 0.885 107 Q CB -0.001 28.774 28.738 0.063 0.000 0.991 107 Q HN 0.430 nan 8.270 nan 0.000 0.498 108 L N 1.064 122.358 121.223 0.119 0.000 2.499 108 L HA 0.048 4.388 4.340 0.001 0.000 0.281 108 L C 0.335 177.281 176.870 0.126 0.000 1.234 108 L CA 0.158 55.078 54.840 0.135 0.000 0.839 108 L CB 0.465 42.606 42.059 0.137 0.000 1.104 108 L HN -0.004 nan 8.230 nan 0.000 0.500 109 S N 0.857 116.628 115.700 0.118 0.000 2.579 109 S HA 0.519 4.989 4.470 0.001 0.000 0.272 109 S C 0.083 174.701 174.600 0.030 0.000 1.141 109 S CA -0.724 57.526 58.200 0.083 0.000 0.843 109 S CB 1.467 64.724 63.200 0.095 0.000 1.122 109 S HN 0.546 nan 8.310 nan 0.000 0.468 110 L N 2.454 123.686 121.223 0.016 0.000 2.640 110 L HA 0.363 4.704 4.340 0.001 0.000 0.230 110 L C -0.066 176.797 176.870 -0.011 0.000 1.123 110 L CA -0.086 54.741 54.840 -0.022 0.000 0.900 110 L CB 0.536 42.592 42.059 -0.005 0.000 1.146 110 L HN 0.524 nan 8.230 nan 0.000 0.484 111 V N -4.307 115.614 119.914 0.011 0.000 3.159 111 V HA 0.985 5.105 4.120 0.001 0.000 0.308 111 V C 0.186 176.296 176.094 0.026 0.000 1.190 111 V CA -0.266 62.041 62.300 0.011 0.000 1.037 111 V CB 1.115 32.944 31.823 0.010 0.000 1.060 111 V HN 0.233 nan 8.190 nan 0.000 0.437 112 G N 2.380 111.192 108.800 0.021 0.000 2.741 112 G HA2 -0.100 3.860 3.960 0.001 0.000 0.222 112 G HA3 -0.100 3.860 3.960 0.001 0.000 0.222 112 G C -1.663 173.274 174.900 0.061 0.000 1.364 112 G CA 0.114 45.228 45.100 0.024 0.000 0.866 112 G HN 0.866 nan 8.290 nan 0.000 0.555 113 P HA -0.016 nan 4.420 nan 0.000 0.219 113 P C 1.054 178.564 177.300 0.350 0.000 1.146 113 P CA 1.643 64.831 63.100 0.146 0.000 0.808 113 P CB -0.136 31.612 31.700 0.080 0.000 0.779 114 H N -1.860 117.282 119.070 0.120 0.000 2.519 114 H HA 0.230 4.786 4.556 0.001 0.000 0.289 114 H C 0.519 175.986 175.328 0.233 0.000 1.040 114 H CA -0.622 55.562 56.048 0.227 0.000 1.165 114 H CB 0.248 30.084 29.762 0.125 0.000 1.462 114 H HN 0.059 nan 8.280 nan 0.000 0.555 115 S N 1.604 117.422 115.700 0.196 0.000 2.552 115 S HA -0.010 4.461 4.470 0.001 0.000 0.289 115 S C 1.483 175.987 174.600 -0.160 0.000 1.304 115 S CA -0.497 57.718 58.200 0.025 0.000 1.063 115 S CB 0.213 63.403 63.200 -0.016 0.000 0.848 115 S HN 0.545 nan 8.310 nan 0.000 0.499 116 I N 3.161 123.592 120.570 -0.231 0.000 3.883 116 I HA 0.335 4.506 4.170 0.001 0.000 0.326 116 I C -0.097 175.792 176.117 -0.380 0.000 1.283 116 I CA -0.499 60.541 61.300 -0.433 0.000 1.161 116 I CB -0.031 37.734 38.000 -0.393 0.000 1.012 116 I HN 0.374 nan 8.210 nan 0.000 0.421 117 I N 3.748 124.159 120.570 -0.265 0.000 2.752 117 I HA 0.076 4.247 4.170 0.001 0.000 0.289 117 I C 1.576 177.583 176.117 -0.184 0.000 1.197 117 I CA 1.371 62.548 61.300 -0.204 0.000 1.432 117 I CB -0.324 37.600 38.000 -0.126 0.000 1.359 117 I HN 0.611 nan 8.210 nan 0.000 0.571 118 G N 6.067 114.775 108.800 -0.152 0.000 2.159 118 G HA2 -0.262 3.699 3.960 0.001 0.000 0.256 118 G HA3 -0.262 3.699 3.960 0.001 0.000 0.256 118 G C 0.656 175.481 174.900 -0.124 0.000 0.977 118 G CA -0.009 45.026 45.100 -0.109 0.000 0.652 118 G HN 0.604 nan 8.290 nan 0.000 0.531 119 R N -0.699 119.678 120.500 -0.205 0.000 2.740 119 R HA 0.736 5.077 4.340 0.001 0.000 0.223 119 R C -0.414 175.806 176.300 -0.133 0.000 1.362 119 R CA -0.209 55.765 56.100 -0.210 0.000 1.069 119 R CB 0.497 30.548 30.300 -0.414 0.000 1.739 119 R HN 0.129 nan 8.270 nan 0.000 0.533 120 T N 0.931 115.432 114.554 -0.089 0.000 2.861 120 T HA 0.362 4.713 4.350 0.001 0.000 0.287 120 T C -0.881 173.805 174.700 -0.023 0.000 1.003 120 T CA -0.543 61.536 62.100 -0.036 0.000 0.977 120 T CB 1.514 70.381 68.868 -0.002 0.000 0.996 120 T HN 0.256 nan 8.240 nan 0.000 0.448 121 I N 4.001 124.565 120.570 -0.009 0.000 2.353 121 I HA 0.584 4.755 4.170 0.001 0.000 0.293 121 I C -0.962 175.139 176.117 -0.026 0.000 0.992 121 I CA -0.371 60.919 61.300 -0.017 0.000 1.268 121 I CB 0.759 38.813 38.000 0.091 0.000 1.387 121 I HN 0.376 nan 8.210 nan 0.000 0.478 122 V N 8.446 128.325 119.914 -0.058 0.000 2.588 122 V HA 0.470 4.591 4.120 0.001 0.000 0.304 122 V C -0.563 175.539 176.094 0.015 0.000 1.042 122 V CA -0.714 61.527 62.300 -0.099 0.000 0.877 122 V CB 1.662 33.299 31.823 -0.311 0.000 0.996 122 V HN 0.620 nan 8.190 nan 0.000 0.425 123 I N 4.006 124.593 120.570 0.028 0.000 2.377 123 I HA 0.513 4.683 4.170 0.001 0.000 0.293 123 I C -0.010 176.060 176.117 -0.077 0.000 0.987 123 I CA 0.206 61.578 61.300 0.119 0.000 1.185 123 I CB 0.987 39.076 38.000 0.148 0.000 1.341 123 I HN 0.623 nan 8.210 nan 0.000 0.455 124 H N 5.364 124.480 119.070 0.076 0.000 2.544 124 H HA 0.475 5.032 4.556 0.001 0.000 0.342 124 H C 0.373 175.729 175.328 0.048 0.000 1.185 124 H CA -0.113 55.979 56.048 0.073 0.000 1.264 124 H CB 1.811 31.640 29.762 0.112 0.000 1.607 124 H HN 0.708 nan 8.280 nan 0.000 0.550 125 A N 1.511 124.435 122.820 0.173 0.000 2.123 125 A HA 0.190 4.510 4.320 0.001 0.000 0.214 125 A C 1.190 178.827 177.584 0.088 0.000 1.152 125 A CA 0.959 53.054 52.037 0.097 0.000 0.728 125 A CB -0.001 19.044 19.000 0.075 0.000 0.814 125 A HN 0.650 nan 8.150 nan 0.000 0.464 126 G N -1.216 107.653 108.800 0.114 0.000 2.714 126 G HA2 0.486 4.446 3.960 0.001 0.000 0.292 126 G HA3 0.486 4.446 3.960 0.001 0.000 0.292 126 G C -0.999 173.943 174.900 0.069 0.000 1.308 126 G CA -0.513 44.628 45.100 0.068 0.000 0.964 126 G HN 0.206 nan 8.290 nan 0.000 0.484 127 E N 0.173 120.399 120.200 0.043 0.000 2.360 127 E HA 0.094 4.444 4.350 0.001 0.000 0.269 127 E C -0.713 175.918 176.600 0.051 0.000 1.022 127 E CA -0.440 55.987 56.400 0.046 0.000 0.887 127 E CB 0.754 30.474 29.700 0.032 0.000 0.990 127 E HN 0.321 nan 8.360 nan 0.000 0.426 128 D N 3.101 123.557 120.400 0.092 0.000 2.383 128 D HA -0.067 4.573 4.640 0.001 0.000 0.252 128 D C 0.285 176.652 176.300 0.113 0.000 1.166 128 D CA -0.190 53.896 54.000 0.143 0.000 0.879 128 D CB 0.955 41.926 40.800 0.285 0.000 1.164 128 D HN 0.519 nan 8.370 nan 0.000 0.462 129 D N 4.044 124.492 120.400 0.080 0.000 2.349 129 D HA -0.083 4.557 4.640 0.001 0.000 0.224 129 D C 1.300 177.657 176.300 0.095 0.000 1.029 129 D CA 0.018 54.054 54.000 0.061 0.000 0.879 129 D CB -0.426 40.384 40.800 0.016 0.000 0.906 129 D HN 0.584 nan 8.370 nan 0.000 0.528 130 L N -1.782 119.544 121.223 0.170 0.000 4.560 130 L HA -0.210 4.130 4.340 0.001 0.000 0.415 130 L C 1.283 178.215 176.870 0.105 0.000 1.123 130 L CA 0.148 55.063 54.840 0.126 0.000 0.991 130 L CB -2.172 39.919 42.059 0.054 0.000 2.127 130 L HN 0.381 nan 8.230 nan 0.000 0.765 131 G N -0.646 108.270 108.800 0.194 0.000 2.143 131 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 131 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 131 G C 0.528 175.458 174.900 0.050 0.000 0.991 131 G CA 0.607 45.779 45.100 0.120 0.000 0.689 131 G HN 0.293 nan 8.290 nan 0.000 0.522 132 K N 0.587 121.016 120.400 0.049 0.000 2.514 132 K HA 0.256 4.576 4.320 0.001 0.000 0.207 132 K C 1.020 177.640 176.600 0.033 0.000 1.035 132 K CA 0.823 57.129 56.287 0.030 0.000 1.113 132 K CB 0.596 33.110 32.500 0.023 0.000 0.846 132 K HN 0.782 nan 8.250 nan 0.000 0.491 133 T N -2.214 112.367 114.554 0.045 0.000 2.888 133 T HA 0.233 4.583 4.350 0.001 0.000 0.288 133 T C 0.506 175.240 174.700 0.056 0.000 1.063 133 T CA -0.659 61.472 62.100 0.052 0.000 1.010 133 T CB 1.807 70.715 68.868 0.066 0.000 1.214 133 T HN -0.006 nan 8.240 nan 0.000 0.533 134 D N -1.153 119.280 120.400 0.054 0.000 2.340 134 D HA -0.027 4.613 4.640 0.001 0.000 0.220 134 D C 0.584 176.909 176.300 0.041 0.000 1.039 134 D CA -0.140 53.882 54.000 0.036 0.000 0.866 134 D CB -0.697 40.112 40.800 0.015 0.000 0.913 134 D HN 0.674 nan 8.370 nan 0.000 0.523 135 H N 1.983 121.050 119.070 -0.005 0.000 2.897 135 H HA 0.024 4.580 4.556 0.000 0.000 0.347 135 H C -1.348 173.971 175.328 -0.015 0.000 1.068 135 H CA -0.745 55.298 56.048 -0.009 0.000 1.426 135 H CB 1.547 31.304 29.762 -0.009 0.000 1.410 135 H HN -0.073 nan 8.280 nan 0.000 0.597 136 P HA -0.096 nan 4.420 nan 0.000 0.226 136 P C 0.622 177.954 177.300 0.054 0.000 1.153 136 P CA 0.887 63.929 63.100 -0.097 0.000 0.777 136 P CB 0.479 32.077 31.700 -0.171 0.000 0.794 137 E N -0.489 119.892 120.200 0.302 0.000 2.478 137 E HA 0.004 4.355 4.350 0.001 0.000 0.194 137 E C 1.979 178.603 176.600 0.039 0.000 1.045 137 E CA 0.180 56.674 56.400 0.157 0.000 0.868 137 E CB -0.303 29.485 29.700 0.147 0.000 0.885 137 E HN 0.183 nan 8.360 nan 0.000 0.505 138 S N 0.832 116.592 115.700 0.100 0.000 2.359 138 S HA -0.094 4.376 4.470 0.001 0.000 0.224 138 S C 1.813 176.419 174.600 0.011 0.000 1.035 138 S CA 0.882 59.101 58.200 0.032 0.000 1.018 138 S CB -0.017 63.227 63.200 0.074 0.000 0.876 138 S HN 0.239 nan 8.310 nan 0.000 0.448 139 L N 0.243 121.479 121.223 0.021 0.000 2.599 139 L HA 0.116 4.456 4.340 0.001 0.000 0.230 139 L C 2.221 179.108 176.870 0.028 0.000 1.141 139 L CA 0.485 55.342 54.840 0.029 0.000 0.877 139 L CB -0.118 41.949 42.059 0.013 0.000 1.009 139 L HN 0.258 nan 8.230 nan 0.000 0.447 140 K N -0.564 119.811 120.400 -0.043 0.000 2.172 140 K HA 0.058 4.378 4.320 0.001 0.000 0.203 140 K C 1.678 178.082 176.600 -0.326 0.000 1.040 140 K CA 1.540 57.774 56.287 -0.089 0.000 0.974 140 K CB 0.239 32.673 32.500 -0.109 0.000 0.857 140 K HN 0.255 nan 8.250 nan 0.000 0.464 141 T N -4.356 109.864 114.554 -0.556 0.000 3.080 141 T HA 0.232 4.583 4.350 0.001 0.000 0.280 141 T C 1.181 175.237 174.700 -1.072 0.000 0.926 141 T CA 0.381 61.913 62.100 -0.946 0.000 0.883 141 T CB 1.090 69.616 68.868 -0.571 0.000 1.194 141 T HN 0.307 nan 8.240 nan 0.000 0.541 142 G N 2.515 110.820 108.800 -0.824 0.000 2.162 142 G HA2 -0.343 3.617 3.960 0.001 0.000 0.260 142 G HA3 -0.343 3.617 3.960 0.001 0.000 0.260 142 G C 0.321 175.107 174.900 -0.191 0.000 0.976 142 G CA 0.440 45.339 45.100 -0.335 0.000 0.655 142 G HN 1.222 nan 8.290 nan 0.000 0.533 143 N N -1.628 116.929 118.700 -0.239 0.000 2.725 143 N HA -0.096 4.644 4.740 0.001 0.000 0.251 143 N C 1.131 176.534 175.510 -0.178 0.000 1.031 143 N CA 2.011 54.909 53.050 -0.254 0.000 0.720 143 N CB -1.163 37.056 38.487 -0.447 0.000 0.930 143 N HN 1.698 nan 8.380 nan 0.000 0.543 144 A N 0.037 122.766 122.820 -0.152 0.000 2.337 144 A HA 0.575 4.895 4.320 0.001 0.000 0.227 144 A C 1.664 179.263 177.584 0.025 0.000 1.259 144 A CA 1.075 53.061 52.037 -0.085 0.000 0.870 144 A CB -0.525 18.380 19.000 -0.160 0.000 0.927 144 A HN 1.611 nan 8.150 nan 0.000 0.497 145 G N -0.803 108.017 108.800 0.033 0.000 2.593 145 G HA2 0.224 4.185 3.960 0.001 0.000 0.237 145 G HA3 0.224 4.185 3.960 0.001 0.000 0.237 145 G C 0.446 175.483 174.900 0.229 0.000 1.312 145 G CA -0.290 44.871 45.100 0.102 0.000 0.896 145 G HN 1.720 nan 8.290 nan 0.000 0.574 146 A N -0.151 122.766 122.820 0.161 0.000 2.466 146 A HA 0.564 4.884 4.320 0.001 0.000 0.238 146 A C 1.020 178.674 177.584 0.116 0.000 1.074 146 A CA 0.833 52.947 52.037 0.129 0.000 0.774 146 A CB 0.123 19.161 19.000 0.064 0.000 1.015 146 A HN 0.833 nan 8.150 nan 0.000 0.498 147 R N 2.320 122.813 120.500 -0.011 0.000 2.419 147 R HA 0.201 4.541 4.340 0.001 0.000 0.305 147 R C 0.721 176.943 176.300 -0.130 0.000 1.242 147 R CA 0.011 55.976 56.100 -0.225 0.000 1.105 147 R CB 0.436 30.597 30.300 -0.232 0.000 1.116 147 R HN 0.758 nan 8.270 nan 0.000 0.523 148 S N 1.371 117.009 115.700 -0.102 0.000 2.382 148 S HA -0.071 4.399 4.470 0.001 0.000 0.228 148 S C 0.813 175.384 174.600 -0.048 0.000 1.027 148 S CA 1.271 59.444 58.200 -0.045 0.000 0.991 148 S CB 0.191 63.380 63.200 -0.019 0.000 0.823 148 S HN 0.745 nan 8.310 nan 0.000 0.469 149 A N -0.532 122.248 122.820 -0.067 0.000 2.612 149 A HA 0.656 4.977 4.320 0.001 0.000 0.293 149 A C -0.852 176.699 177.584 -0.055 0.000 1.075 149 A CA -0.610 51.401 52.037 -0.043 0.000 0.680 149 A CB 0.805 19.798 19.000 -0.012 0.000 1.279 149 A HN 0.740 nan 8.150 nan 0.000 0.411 150 c N -0.929 117.649 118.600 -0.036 0.000 3.311 150 c HA 1.032 5.602 4.570 0.001 0.000 0.325 150 c C 0.028 174.117 174.090 -0.001 0.000 1.352 150 c CA -0.074 56.234 56.329 -0.034 0.000 1.308 150 c CB 1.216 43.675 42.510 -0.085 0.000 1.619 150 c HN 2.343 nan 8.230 nan 0.000 0.469 151 G N 0.332 109.142 108.800 0.016 0.000 2.733 151 G HA2 0.623 4.583 3.960 0.001 0.000 0.297 151 G HA3 0.623 4.583 3.960 0.001 0.000 0.297 151 G C -1.339 173.574 174.900 0.021 0.000 1.422 151 G CA -0.527 44.590 45.100 0.028 0.000 0.942 151 G HN 1.222 nan 8.290 nan 0.000 0.510 152 V N 2.054 121.974 119.914 0.011 0.000 2.637 152 V HA 0.195 4.315 4.120 0.001 0.000 0.296 152 V C 0.584 176.672 176.094 -0.011 0.000 1.046 152 V CA -0.092 62.203 62.300 -0.009 0.000 1.066 152 V CB 1.081 32.900 31.823 -0.008 0.000 0.968 152 V HN 0.535 nan 8.190 nan 0.000 0.483 153 I N 4.597 125.128 120.570 -0.065 0.000 2.322 153 I HA 0.435 4.605 4.170 0.001 0.000 0.292 153 I C 0.947 177.009 176.117 -0.091 0.000 1.060 153 I CA 0.507 61.743 61.300 -0.108 0.000 1.309 153 I CB 0.619 38.426 38.000 -0.322 0.000 1.415 153 I HN 0.739 nan 8.210 nan 0.000 0.492 154 G N 6.498 115.280 108.800 -0.030 0.000 2.454 154 G HA2 0.675 4.635 3.960 0.001 0.000 0.329 154 G HA3 0.675 4.635 3.960 0.001 0.000 0.329 154 G C -0.420 174.475 174.900 -0.009 0.000 1.177 154 G CA -0.819 44.269 45.100 -0.020 0.000 0.951 154 G HN 0.461 nan 8.290 nan 0.000 0.485 155 I N 1.150 121.713 120.570 -0.012 0.000 2.618 155 I HA 0.327 4.497 4.170 0.001 0.000 0.284 155 I C 0.926 177.054 176.117 0.018 0.000 1.146 155 I CA 0.175 61.475 61.300 -0.000 0.000 1.425 155 I CB 1.038 39.035 38.000 -0.006 0.000 1.383 155 I HN 0.508 nan 8.210 nan 0.000 0.562 156 A N 5.195 128.033 122.820 0.031 0.000 2.346 156 A HA 0.888 5.208 4.320 0.001 0.000 0.313 156 A C -0.058 177.543 177.584 0.028 0.000 1.140 156 A CA -0.516 51.542 52.037 0.035 0.000 0.826 156 A CB 1.173 20.205 19.000 0.053 0.000 1.332 156 A HN 0.779 nan 8.150 nan 0.000 0.457 157 A N 0.000 122.835 122.820 0.025 0.000 2.254 157 A HA 0.000 4.320 4.320 0.001 0.000 0.244 157 A CA 0.000 52.049 52.037 0.020 0.000 0.836 157 A CB 0.000 19.010 19.000 0.016 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486