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 2bz1_1_A DATA FIRST_RESID 2 DATA SEQUENCE QLKRVAEAKL PTPWGDFLXV GFEELATGHD HVALVYGDIS GHTPVLARVH DATA SEQUENCE SECLTGDALF SLRCDCGFQL EAALTQIAEE GRGILLYHRQ EGRNIGLLNK DATA SEQUENCE IRAYALQDQG YDTVEANHQL GFAADERDFT LCADXFKLLG VNEVRLLTNN DATA SEQUENCE PKKVEILTEA GINIVERVPL IVG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.033 176.000 0.055 0.000 1.003 2 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 2 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 3 L N 1.412 122.670 121.223 0.058 0.000 2.279 3 L HA 0.658 4.997 4.340 -0.002 0.000 0.262 3 L C -0.629 176.324 176.870 0.138 0.000 1.019 3 L CA -1.005 53.901 54.840 0.110 0.000 0.823 3 L CB 1.716 43.839 42.059 0.107 0.000 1.358 3 L HN -0.076 nan 8.230 nan 0.000 0.432 4 K N 0.331 120.839 120.400 0.181 0.000 2.426 4 K HA 0.579 4.898 4.320 -0.002 0.000 0.251 4 K C -1.143 175.572 176.600 0.192 0.000 0.941 4 K CA -0.992 55.388 56.287 0.156 0.000 0.808 4 K CB 2.619 35.172 32.500 0.089 0.000 1.265 4 K HN 0.457 nan 8.250 nan 0.000 0.432 5 R N 2.010 122.583 120.500 0.123 0.000 2.221 5 R HA 0.162 4.501 4.340 -0.002 0.000 0.327 5 R C 0.427 176.658 176.300 -0.114 0.000 1.033 5 R CA -0.388 55.651 56.100 -0.101 0.000 0.887 5 R CB 0.951 31.209 30.300 -0.070 0.000 1.057 5 R HN 0.734 nan 8.270 nan 0.000 0.455 6 V N 0.943 120.755 119.914 -0.171 0.000 3.570 6 V HA 0.581 4.700 4.120 -0.002 0.000 0.257 6 V C 0.259 176.290 176.094 -0.106 0.000 1.272 6 V CA 0.617 62.857 62.300 -0.100 0.000 1.079 6 V CB 0.259 32.047 31.823 -0.058 0.000 0.829 6 V HN 0.706 nan 8.190 nan 0.000 0.454 7 A N 0.770 123.498 122.820 -0.153 0.000 2.586 7 A HA 0.774 5.093 4.320 -0.002 0.000 0.291 7 A C -1.206 176.298 177.584 -0.134 0.000 1.062 7 A CA -0.109 51.860 52.037 -0.114 0.000 0.666 7 A CB 1.346 20.298 19.000 -0.081 0.000 1.281 7 A HN 0.712 nan 8.150 nan 0.000 0.421 8 E N -0.016 120.132 120.200 -0.088 0.000 2.392 8 E HA 0.805 5.154 4.350 -0.002 0.000 0.279 8 E C -0.716 175.860 176.600 -0.040 0.000 0.964 8 E CA -0.615 55.743 56.400 -0.070 0.000 0.777 8 E CB 2.070 31.732 29.700 -0.064 0.000 1.249 8 E HN 2.025 nan 8.360 nan 0.000 0.449 9 A N 1.558 124.364 122.820 -0.023 0.000 2.586 9 A HA 0.526 4.845 4.320 -0.002 0.000 0.290 9 A C -1.477 176.112 177.584 0.008 0.000 1.086 9 A CA -0.921 51.110 52.037 -0.011 0.000 0.665 9 A CB 1.665 20.656 19.000 -0.016 0.000 1.279 9 A HN 0.590 nan 8.150 nan 0.000 0.423 10 K N 0.132 120.539 120.400 0.011 0.000 2.298 10 K HA 0.468 4.787 4.320 -0.002 0.000 0.280 10 K C -1.373 175.254 176.600 0.044 0.000 1.032 10 K CA -0.245 56.059 56.287 0.029 0.000 0.958 10 K CB 0.504 33.013 32.500 0.015 0.000 0.978 10 K HN 0.636 nan 8.250 nan 0.000 0.472 11 L N 7.722 129.000 121.223 0.090 0.000 2.366 11 L HA 0.429 4.768 4.340 -0.002 0.000 0.266 11 L C -2.505 174.459 176.870 0.157 0.000 1.010 11 L CA -1.943 52.956 54.840 0.098 0.000 0.879 11 L CB 1.480 43.593 42.059 0.090 0.000 1.228 11 L HN 0.528 nan 8.230 nan 0.000 0.439 12 P HA 0.350 nan 4.420 nan 0.000 0.280 12 P C -0.893 176.468 177.300 0.102 0.000 1.244 12 P CA -0.080 63.081 63.100 0.103 0.000 0.784 12 P CB 1.405 33.130 31.700 0.041 0.000 0.913 13 T N -0.329 114.315 114.554 0.150 0.000 2.864 13 T HA 0.500 4.849 4.350 -0.002 0.000 0.289 13 T C -2.244 172.386 174.700 -0.116 0.000 1.082 13 T CA -2.035 60.099 62.100 0.058 0.000 1.009 13 T CB 0.890 69.938 68.868 0.299 0.000 1.234 13 T HN -0.022 nan 8.240 nan 0.000 0.526 14 P HA 0.085 nan 4.420 nan 0.000 0.225 14 P C 0.418 177.359 177.300 -0.599 0.000 1.148 14 P CA 0.674 63.375 63.100 -0.665 0.000 0.779 14 P CB 0.064 31.120 31.700 -1.074 0.000 0.780 15 W N -0.504 120.877 121.300 0.134 0.000 3.220 15 W HA 0.525 5.184 4.660 -0.001 0.000 0.328 15 W C 0.760 177.385 176.519 0.177 0.000 1.205 15 W CA 0.579 57.995 57.345 0.118 0.000 1.773 15 W CB -0.086 29.430 29.460 0.094 0.000 1.086 15 W HN -0.081 nan 8.180 nan 0.000 0.622 16 G N 0.901 109.886 108.800 0.308 0.000 2.353 16 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.615 16 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.615 16 G C -1.397 173.650 174.900 0.244 0.000 1.280 16 G CA -1.120 44.136 45.100 0.260 0.000 1.000 16 G HN -0.157 nan 8.290 nan 0.000 0.516 17 D N 0.152 120.575 120.400 0.039 0.000 2.264 17 D HA 0.612 5.251 4.640 -0.002 0.000 0.250 17 D C -0.302 175.950 176.300 -0.080 0.000 1.113 17 D CA 0.478 54.498 54.000 0.034 0.000 0.871 17 D CB 1.053 41.829 40.800 -0.040 0.000 1.167 17 D HN 0.218 nan 8.370 nan 0.000 0.447 18 F N 0.965 120.961 119.950 0.076 0.000 2.470 18 F HA 0.323 4.849 4.527 -0.002 0.000 0.329 18 F C 0.458 176.277 175.800 0.031 0.000 1.072 18 F CA -1.082 56.977 58.000 0.098 0.000 0.989 18 F CB 1.364 40.471 39.000 0.179 0.000 1.193 18 F HN 0.134 nan 8.300 nan 0.000 0.481 22 G N 2.864 111.460 108.800 -0.341 0.000 2.348 22 G HA2 0.757 4.716 3.960 -0.002 0.000 0.312 22 G HA3 0.757 4.716 3.960 -0.002 0.000 0.312 22 G C -1.295 173.327 174.900 -0.464 0.000 1.126 22 G CA -0.315 44.636 45.100 -0.249 0.000 0.865 22 G HN 0.366 nan 8.290 nan 0.000 0.474 23 F N -0.143 119.822 119.950 0.025 0.000 2.546 23 F HA 0.538 5.064 4.527 -0.001 0.000 0.320 23 F C 0.369 176.190 175.800 0.035 0.000 1.076 23 F CA -0.848 57.177 58.000 0.042 0.000 0.928 23 F CB 2.782 41.824 39.000 0.070 0.000 1.189 23 F HN 0.414 nan 8.300 nan 0.000 0.465 24 E N 1.411 121.741 120.200 0.217 0.000 2.234 24 E HA 0.263 4.612 4.350 -0.002 0.000 0.266 24 E C -1.285 175.409 176.600 0.156 0.000 0.877 24 E CA -0.678 55.800 56.400 0.131 0.000 0.758 24 E CB 1.289 31.031 29.700 0.069 0.000 1.170 24 E HN 0.619 nan 8.360 nan 0.000 0.415 25 E N 4.271 124.564 120.200 0.155 0.000 2.299 25 E HA 0.034 4.383 4.350 -0.002 0.000 0.272 25 E C 0.927 177.589 176.600 0.104 0.000 1.043 25 E CA -0.048 56.444 56.400 0.153 0.000 0.895 25 E CB 0.973 30.788 29.700 0.192 0.000 1.011 25 E HN 0.586 nan 8.360 nan 0.000 0.432 26 L N 2.416 123.691 121.223 0.086 0.000 2.079 26 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 26 L C 2.160 179.062 176.870 0.054 0.000 1.081 26 L CA 1.501 56.379 54.840 0.064 0.000 0.752 26 L CB -0.292 41.800 42.059 0.055 0.000 0.896 26 L HN 0.600 nan 8.230 nan 0.000 0.433 27 A N -1.051 121.803 122.820 0.056 0.000 2.132 27 A HA -0.045 4.274 4.320 -0.002 0.000 0.213 27 A C 2.131 179.742 177.584 0.044 0.000 1.154 27 A CA 1.427 53.490 52.037 0.044 0.000 0.753 27 A CB -0.329 18.694 19.000 0.038 0.000 0.826 27 A HN 0.488 nan 8.150 nan 0.000 0.469 28 T N -6.959 107.632 114.554 0.061 0.000 2.966 28 T HA 0.425 4.774 4.350 -0.002 0.000 0.254 28 T C 1.439 176.180 174.700 0.068 0.000 0.961 28 T CA 1.101 63.236 62.100 0.058 0.000 0.915 28 T CB 0.324 69.231 68.868 0.066 0.000 1.186 28 T HN 1.609 nan 8.240 nan 0.000 0.505 29 G N 1.439 110.287 108.800 0.080 0.000 2.176 29 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.253 29 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.253 29 G C -0.038 174.913 174.900 0.085 0.000 0.979 29 G CA 0.354 45.495 45.100 0.067 0.000 0.641 29 G HN 1.023 nan 8.290 nan 0.000 0.530 30 H N 2.602 121.667 119.070 -0.008 0.000 2.790 30 H HA 0.466 5.021 4.556 -0.002 0.000 0.358 30 H C 0.568 175.840 175.328 -0.092 0.000 1.103 30 H CA 0.366 56.377 56.048 -0.062 0.000 1.426 30 H CB 0.598 30.317 29.762 -0.072 0.000 1.424 30 H HN 0.484 nan 8.280 nan 0.000 0.599 31 D N 2.728 122.695 120.400 -0.722 0.000 2.272 31 D HA 0.260 4.899 4.640 -0.002 0.000 0.247 31 D C -0.704 175.039 176.300 -0.928 0.000 0.990 31 D CA -0.618 53.051 54.000 -0.551 0.000 0.931 31 D CB 1.806 42.452 40.800 -0.258 0.000 1.195 31 D HN 0.669 nan 8.370 nan 0.000 0.477 32 H N -1.572 117.453 119.070 -0.075 0.000 2.980 32 H HA 0.598 5.153 4.556 -0.001 0.000 0.367 32 H C -0.881 174.576 175.328 0.215 0.000 1.206 32 H CA -0.905 55.168 56.048 0.043 0.000 1.126 32 H CB 2.243 32.021 29.762 0.026 0.000 1.838 32 H HN 0.186 nan 8.280 nan 0.000 0.552 33 V N 0.659 120.794 119.914 0.368 0.000 2.876 33 V HA 0.794 4.913 4.120 -0.002 0.000 0.312 33 V C -0.716 175.578 176.094 0.334 0.000 1.085 33 V CA -0.790 61.706 62.300 0.325 0.000 0.945 33 V CB 1.918 33.831 31.823 0.150 0.000 1.017 33 V HN 0.946 nan 8.190 nan 0.000 0.428 34 A N 4.396 127.433 122.820 0.362 0.000 2.355 34 A HA 0.917 5.236 4.320 -0.002 0.000 0.317 34 A C -1.158 176.546 177.584 0.200 0.000 1.094 34 A CA -0.545 51.660 52.037 0.280 0.000 0.764 34 A CB 1.121 20.357 19.000 0.394 0.000 1.230 34 A HN 0.777 nan 8.150 nan 0.000 0.448 35 L N 2.968 124.290 121.223 0.166 0.000 2.298 35 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 35 L C -0.903 176.202 176.870 0.392 0.000 1.013 35 L CA -0.828 54.127 54.840 0.191 0.000 0.824 35 L CB 1.570 43.571 42.059 -0.097 0.000 1.221 35 L HN 0.416 nan 8.230 nan 0.000 0.418 36 V N 3.467 123.623 119.914 0.404 0.000 2.370 36 V HA 0.283 4.402 4.120 -0.002 0.000 0.283 36 V C -0.766 175.510 176.094 0.303 0.000 1.023 36 V CA -0.606 61.898 62.300 0.339 0.000 0.857 36 V CB 1.511 33.458 31.823 0.206 0.000 0.985 36 V HN 0.442 nan 8.190 nan 0.000 0.443 37 Y N 4.114 124.463 120.300 0.081 0.000 2.330 37 Y HA 0.654 5.202 4.550 -0.002 0.000 0.336 37 Y C 0.859 176.692 175.900 -0.110 0.000 1.036 37 Y CA 1.110 59.074 58.100 -0.227 0.000 1.125 37 Y CB 1.379 39.549 38.460 -0.482 0.000 1.194 37 Y HN 0.996 nan 8.280 nan 0.000 0.469 38 G N 4.350 112.911 108.800 -0.399 0.000 2.601 38 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.252 38 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.252 38 G C -0.965 173.888 174.900 -0.079 0.000 1.294 38 G CA -0.030 44.948 45.100 -0.203 0.000 0.912 38 G HN 0.750 nan 8.290 nan 0.000 0.574 39 D N 1.032 121.409 120.400 -0.039 0.000 2.412 39 D HA 0.434 5.073 4.640 -0.002 0.000 0.224 39 D C 1.645 177.948 176.300 0.006 0.000 1.093 39 D CA -0.176 53.813 54.000 -0.019 0.000 0.850 39 D CB 0.221 41.004 40.800 -0.028 0.000 1.046 39 D HN 0.768 nan 8.370 nan 0.000 0.507 40 I N 1.065 121.651 120.570 0.026 0.000 3.810 40 I HA 0.136 4.305 4.170 -0.002 0.000 0.322 40 I C 0.737 176.868 176.117 0.023 0.000 1.288 40 I CA -0.579 60.745 61.300 0.040 0.000 1.143 40 I CB -0.197 37.851 38.000 0.080 0.000 1.012 40 I HN 0.091 nan 8.210 nan 0.000 0.423 41 S N 0.851 116.554 115.700 0.005 0.000 2.608 41 S HA 0.740 5.209 4.470 -0.002 0.000 0.261 41 S C 0.509 175.079 174.600 -0.051 0.000 1.314 41 S CA 0.234 58.429 58.200 -0.008 0.000 0.992 41 S CB 0.887 64.080 63.200 -0.012 0.000 0.935 41 S HN 0.990 nan 8.310 nan 0.000 0.564 42 G N 0.209 108.958 108.800 -0.085 0.000 2.541 42 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.686 42 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.686 42 G C -0.146 174.661 174.900 -0.154 0.000 1.286 42 G CA -0.121 44.830 45.100 -0.247 0.000 0.894 42 G HN 0.924 nan 8.290 nan 0.000 0.575 43 H N -0.405 118.665 119.070 0.000 0.000 2.547 43 H HA 0.162 4.717 4.556 -0.002 0.000 0.272 43 H C 1.709 177.031 175.328 -0.010 0.000 0.971 43 H CA 1.103 57.148 56.048 -0.005 0.000 1.245 43 H CB -0.489 29.270 29.762 -0.005 0.000 1.440 43 H HN 0.521 nan 8.280 nan 0.000 0.540 44 T N 4.715 119.282 114.554 0.023 0.000 2.946 44 T HA 0.077 4.426 4.350 -0.002 0.000 0.311 44 T C -2.141 172.560 174.700 0.002 0.000 1.063 44 T CA -0.724 61.383 62.100 0.012 0.000 1.139 44 T CB 0.718 69.576 68.868 -0.016 0.000 0.994 44 T HN 0.124 nan 8.240 nan 0.000 0.547 45 P HA 0.158 nan 4.420 nan 0.000 0.267 45 P C -0.863 176.418 177.300 -0.032 0.000 1.200 45 P CA -0.286 62.796 63.100 -0.030 0.000 0.772 45 P CB 0.427 32.104 31.700 -0.037 0.000 0.855 46 V N 4.125 124.009 119.914 -0.050 0.000 2.427 46 V HA 0.177 4.296 4.120 -0.002 0.000 0.286 46 V C 0.330 176.405 176.094 -0.032 0.000 1.034 46 V CA -0.757 61.528 62.300 -0.025 0.000 0.893 46 V CB 1.295 33.116 31.823 -0.005 0.000 0.982 46 V HN 0.387 nan 8.190 nan 0.000 0.452 47 L N 5.077 126.302 121.223 0.003 0.000 2.410 47 L HA 0.632 4.971 4.340 -0.002 0.000 0.273 47 L C 0.256 177.156 176.870 0.051 0.000 1.152 47 L CA 0.797 55.641 54.840 0.008 0.000 0.855 47 L CB 0.378 42.442 42.059 0.009 0.000 1.129 47 L HN 0.887 nan 8.230 nan 0.000 0.463 48 A N 4.830 127.682 122.820 0.053 0.000 2.574 48 A HA 0.821 5.140 4.320 -0.002 0.000 0.297 48 A C -1.273 176.391 177.584 0.132 0.000 1.062 48 A CA -0.852 51.275 52.037 0.149 0.000 0.686 48 A CB 1.410 20.569 19.000 0.265 0.000 1.285 48 A HN 0.649 nan 8.150 nan 0.000 0.403 49 R N 0.779 121.372 120.500 0.154 0.000 2.534 49 R HA 0.659 4.998 4.340 -0.002 0.000 0.301 49 R C -1.967 174.412 176.300 0.133 0.000 0.961 49 R CA -0.335 55.832 56.100 0.110 0.000 0.871 49 R CB 1.654 31.999 30.300 0.076 0.000 1.170 49 R HN 0.541 nan 8.270 nan 0.000 0.446 50 V N 5.090 125.061 119.914 0.094 0.000 2.328 50 V HA 0.296 4.415 4.120 -0.002 0.000 0.278 50 V C -0.736 175.412 176.094 0.090 0.000 1.021 50 V CA -0.628 61.711 62.300 0.064 0.000 0.838 50 V CB 0.763 32.576 31.823 -0.017 0.000 0.999 50 V HN 0.799 nan 8.190 nan 0.000 0.447 51 H N 3.197 122.286 119.070 0.032 0.000 2.595 51 H HA 0.509 5.064 4.556 -0.002 0.000 0.313 51 H C -0.024 175.276 175.328 -0.048 0.000 1.023 51 H CA -0.129 55.926 56.048 0.012 0.000 1.218 51 H CB 1.193 30.976 29.762 0.035 0.000 1.403 51 H HN 0.610 nan 8.280 nan 0.000 0.477 52 S N 4.220 119.742 115.700 -0.297 0.000 2.523 52 S HA 0.038 4.507 4.470 -0.002 0.000 0.275 52 S C -0.300 174.040 174.600 -0.433 0.000 1.281 52 S CA -0.793 57.304 58.200 -0.172 0.000 1.050 52 S CB 0.425 63.651 63.200 0.042 0.000 0.937 52 S HN 0.823 nan 8.310 nan 0.000 0.492 53 E N 0.815 120.745 120.200 -0.450 0.000 2.442 53 E HA 0.067 4.416 4.350 -0.002 0.000 0.262 53 E C -0.619 175.906 176.600 -0.125 0.000 1.004 53 E CA -0.310 55.856 56.400 -0.389 0.000 0.928 53 E CB 0.406 29.916 29.700 -0.316 0.000 0.937 53 E HN 0.462 nan 8.360 nan 0.000 0.446 54 C N 6.429 125.750 119.300 0.035 0.000 2.919 54 C HA 0.184 4.643 4.460 -0.002 0.000 0.337 54 C C 0.888 175.938 174.990 0.100 0.000 1.039 54 C CA -0.751 58.294 59.018 0.044 0.000 1.373 54 C CB -0.376 27.396 27.740 0.054 0.000 1.843 54 C HN 1.031 nan 8.230 nan 0.000 0.493 55 L N 5.132 126.396 121.223 0.067 0.000 2.012 55 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 55 L C 2.635 179.547 176.870 0.070 0.000 1.073 55 L CA 3.317 58.201 54.840 0.074 0.000 0.748 55 L CB -0.377 41.706 42.059 0.041 0.000 0.891 55 L HN 0.862 nan 8.230 nan 0.000 0.431 56 T N -3.683 110.914 114.554 0.071 0.000 2.708 56 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 56 T C 1.905 176.665 174.700 0.100 0.000 1.037 56 T CA 1.014 63.176 62.100 0.103 0.000 1.146 56 T CB -1.465 67.499 68.868 0.160 0.000 0.865 56 T HN 0.408 nan 8.240 nan 0.000 0.435 57 G N 1.219 110.082 108.800 0.106 0.000 2.408 57 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.215 57 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.215 57 G C 1.311 176.243 174.900 0.053 0.000 1.156 57 G CA 0.666 45.823 45.100 0.095 0.000 0.793 57 G HN 0.448 nan 8.290 nan 0.000 0.535 58 D N 0.632 121.085 120.400 0.088 0.000 2.194 58 D HA 0.128 4.767 4.640 -0.002 0.000 0.204 58 D C 2.367 178.631 176.300 -0.059 0.000 0.964 58 D CA 1.207 55.248 54.000 0.068 0.000 0.846 58 D CB 0.141 41.068 40.800 0.212 0.000 0.962 58 D HN 0.363 nan 8.370 nan 0.000 0.490 59 A N -0.468 122.321 122.820 -0.053 0.000 2.066 59 A HA 0.236 4.555 4.320 -0.002 0.000 0.198 59 A C 1.540 179.063 177.584 -0.102 0.000 1.405 59 A CA -0.171 51.807 52.037 -0.098 0.000 0.973 59 A CB 0.120 19.117 19.000 -0.005 0.000 1.026 59 A HN 0.111 nan 8.150 nan 0.000 0.474 60 L N -0.922 120.303 121.223 0.003 0.000 2.728 60 L HA 0.333 4.672 4.340 -0.002 0.000 0.235 60 L C -0.246 176.802 176.870 0.297 0.000 1.197 60 L CA -0.188 54.753 54.840 0.169 0.000 0.992 60 L CB -0.476 41.670 42.059 0.145 0.000 1.263 60 L HN 0.317 nan 8.230 nan 0.000 0.484 61 F N -0.821 119.174 119.950 0.075 0.000 3.084 61 F HA -0.282 4.244 4.527 -0.002 0.000 0.286 61 F C 1.244 177.085 175.800 0.069 0.000 0.855 61 F CA 0.560 58.603 58.000 0.072 0.000 1.091 61 F CB -1.973 37.061 39.000 0.057 0.000 1.177 61 F HN 0.209 nan 8.300 nan 0.000 0.542 62 S N 0.635 116.437 115.700 0.170 0.000 2.537 62 S HA 0.296 4.765 4.470 -0.002 0.000 0.286 62 S C 1.042 175.705 174.600 0.106 0.000 1.299 62 S CA -0.402 57.881 58.200 0.137 0.000 1.067 62 S CB 0.553 63.834 63.200 0.136 0.000 0.864 62 S HN 0.386 nan 8.310 nan 0.000 0.494 63 L N 5.246 126.513 121.223 0.073 0.000 2.607 63 L HA 0.218 4.557 4.340 -0.002 0.000 0.228 63 L C 2.015 178.884 176.870 -0.001 0.000 1.123 63 L CA -0.021 54.842 54.840 0.039 0.000 0.890 63 L CB -0.247 41.829 42.059 0.030 0.000 1.103 63 L HN 0.724 nan 8.230 nan 0.000 0.468 64 R N 0.058 120.549 120.500 -0.015 0.000 2.334 64 R HA 0.164 4.503 4.340 -0.002 0.000 0.220 64 R C 0.297 176.572 176.300 -0.041 0.000 0.917 64 R CA -0.059 55.996 56.100 -0.075 0.000 1.073 64 R CB -0.313 29.864 30.300 -0.205 0.000 1.056 64 R HN 0.353 nan 8.270 nan 0.000 0.506 65 C N -1.919 117.391 119.300 0.017 0.000 3.320 65 C HA 0.490 4.949 4.460 -0.002 0.000 0.335 65 C C -0.674 174.351 174.990 0.059 0.000 1.430 65 C CA -0.958 58.087 59.018 0.045 0.000 1.271 65 C CB 2.012 29.808 27.740 0.093 0.000 1.609 65 C HN 0.184 nan 8.230 nan 0.000 0.457 66 D N -0.096 120.351 120.400 0.078 0.000 2.402 66 D HA 0.172 4.811 4.640 -0.002 0.000 0.216 66 D C 1.546 177.971 176.300 0.208 0.000 1.128 66 D CA 0.112 54.191 54.000 0.132 0.000 0.833 66 D CB 0.129 41.006 40.800 0.129 0.000 0.971 66 D HN 0.674 nan 8.370 nan 0.000 0.503 67 C N 0.473 119.873 119.300 0.167 0.000 2.413 67 C HA -0.075 4.384 4.460 -0.002 0.000 0.276 67 C C 2.792 177.953 174.990 0.285 0.000 1.236 67 C CA 1.289 60.436 59.018 0.214 0.000 1.735 67 C CB -1.050 26.783 27.740 0.154 0.000 2.031 67 C HN 0.461 nan 8.230 nan 0.000 0.474 68 G N -0.613 108.306 108.800 0.197 0.000 2.408 68 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 68 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 68 G C 1.411 176.397 174.900 0.142 0.000 1.150 68 G CA 0.704 45.879 45.100 0.125 0.000 0.776 68 G HN 0.473 nan 8.290 nan 0.000 0.542 69 F N 1.467 121.444 119.950 0.044 0.000 2.095 69 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 69 F C 2.929 178.746 175.800 0.028 0.000 1.104 69 F CA 2.028 60.049 58.000 0.036 0.000 1.232 69 F CB -0.203 38.821 39.000 0.040 0.000 0.987 69 F HN 0.211 nan 8.300 nan 0.000 0.475 70 Q N -0.372 119.502 119.800 0.122 0.000 2.167 70 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 70 Q C 2.129 178.112 176.000 -0.028 0.000 0.970 70 Q CA 1.418 57.240 55.803 0.031 0.000 0.855 70 Q CB -0.407 28.434 28.738 0.172 0.000 0.911 70 Q HN 0.453 nan 8.270 nan 0.000 0.438 71 L N 1.238 122.453 121.223 -0.013 0.000 2.017 71 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 71 L C 2.181 178.908 176.870 -0.238 0.000 1.073 71 L CA 1.963 56.672 54.840 -0.218 0.000 0.745 71 L CB -0.482 41.379 42.059 -0.329 0.000 0.894 71 L HN 0.188 nan 8.230 nan 0.000 0.432 72 E N -0.736 119.341 120.200 -0.205 0.000 2.077 72 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 72 E C 2.088 178.422 176.600 -0.444 0.000 0.989 72 E CA 1.109 57.349 56.400 -0.266 0.000 0.800 72 E CB -0.171 29.469 29.700 -0.101 0.000 0.746 72 E HN 0.604 nan 8.360 nan 0.000 0.452 73 A N 1.213 123.783 122.820 -0.417 0.000 1.908 73 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 73 A C 2.383 179.759 177.584 -0.346 0.000 1.181 73 A CA 1.969 53.755 52.037 -0.419 0.000 0.627 73 A CB -0.796 17.927 19.000 -0.461 0.000 0.818 73 A HN 0.421 nan 8.150 nan 0.000 0.445 74 A N -0.365 122.292 122.820 -0.271 0.000 1.898 74 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 74 A C 2.175 179.607 177.584 -0.254 0.000 1.181 74 A CA 1.411 53.329 52.037 -0.198 0.000 0.620 74 A CB -0.606 18.334 19.000 -0.099 0.000 0.819 74 A HN 0.464 nan 8.150 nan 0.000 0.442 75 L N -0.624 120.379 121.223 -0.366 0.000 2.046 75 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 75 L C 2.804 179.317 176.870 -0.594 0.000 1.077 75 L CA 1.803 56.406 54.840 -0.395 0.000 0.747 75 L CB -0.958 40.776 42.059 -0.541 0.000 0.896 75 L HN 0.353 nan 8.230 nan 0.000 0.432 76 T N -1.255 112.712 114.554 -0.978 0.000 2.708 76 T HA -0.288 4.061 4.350 -0.002 0.000 0.266 76 T C 1.856 176.265 174.700 -0.484 0.000 1.037 76 T CA 1.492 62.989 62.100 -1.006 0.000 1.146 76 T CB -0.170 68.215 68.868 -0.806 0.000 0.865 76 T HN 0.333 nan 8.240 nan 0.000 0.435 77 Q N 0.103 119.693 119.800 -0.350 0.000 2.119 77 Q HA -0.033 4.306 4.340 -0.002 0.000 0.201 77 Q C 2.264 178.147 176.000 -0.195 0.000 0.972 77 Q CA 1.175 56.846 55.803 -0.219 0.000 0.847 77 Q CB -0.245 28.393 28.738 -0.165 0.000 0.903 77 Q HN 0.533 nan 8.270 nan 0.000 0.433 78 I N 0.281 120.736 120.570 -0.193 0.000 2.202 78 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 78 I C 2.376 178.259 176.117 -0.390 0.000 1.091 78 I CA 0.970 62.174 61.300 -0.161 0.000 1.368 78 I CB -0.364 37.632 38.000 -0.006 0.000 1.058 78 I HN 0.248 nan 8.210 nan 0.000 0.410 79 A N 0.336 122.795 122.820 -0.601 0.000 1.933 79 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 79 A C 2.199 179.491 177.584 -0.487 0.000 1.175 79 A CA 2.047 53.425 52.037 -1.098 0.000 0.628 79 A CB -0.538 18.055 19.000 -0.679 0.000 0.814 79 A HN 0.424 nan 8.150 nan 0.000 0.444 80 E N 0.219 120.259 120.200 -0.267 0.000 2.077 80 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 80 E C 1.873 178.420 176.600 -0.089 0.000 0.989 80 E CA 1.726 58.051 56.400 -0.125 0.000 0.800 80 E CB -0.241 29.397 29.700 -0.104 0.000 0.746 80 E HN 0.614 nan 8.360 nan 0.000 0.452 81 E N -0.832 119.303 120.200 -0.108 0.000 2.077 81 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 81 E C 1.366 177.960 176.600 -0.010 0.000 0.989 81 E CA 1.999 58.368 56.400 -0.052 0.000 0.800 81 E CB -0.397 29.273 29.700 -0.049 0.000 0.746 81 E HN 0.384 nan 8.360 nan 0.000 0.452 82 G N -0.342 108.457 108.800 -0.001 0.000 2.195 82 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.224 82 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.224 82 G C 0.321 175.365 174.900 0.240 0.000 0.990 82 G CA 0.083 45.279 45.100 0.160 0.000 0.639 82 G HN 0.448 nan 8.290 nan 0.000 0.514 83 R N -0.423 120.172 120.500 0.159 0.000 2.522 83 R HA 0.579 4.917 4.340 -0.002 0.000 0.273 83 R C -0.198 176.172 176.300 0.116 0.000 1.133 83 R CA 0.302 56.488 56.100 0.143 0.000 0.969 83 R CB 1.004 31.346 30.300 0.069 0.000 1.235 83 R HN 1.439 nan 8.270 nan 0.000 0.433 84 G N 2.973 111.870 108.800 0.160 0.000 2.322 84 G HA2 0.375 4.334 3.960 -0.002 0.000 0.295 84 G HA3 0.375 4.334 3.960 -0.002 0.000 0.295 84 G C -1.824 173.217 174.900 0.235 0.000 1.369 84 G CA -0.756 44.437 45.100 0.154 0.000 0.821 84 G HN 0.429 nan 8.290 nan 0.000 0.536 85 I N 0.017 120.732 120.570 0.241 0.000 2.619 85 I HA 0.545 4.714 4.170 -0.002 0.000 0.292 85 I C -0.949 175.313 176.117 0.242 0.000 1.100 85 I CA -0.776 60.695 61.300 0.285 0.000 1.043 85 I CB 2.469 40.668 38.000 0.331 0.000 1.239 85 I HN 0.514 nan 8.210 nan 0.000 0.420 86 L N 6.723 128.068 121.223 0.203 0.000 2.325 86 L HA 0.592 4.931 4.340 -0.002 0.000 0.281 86 L C -1.348 175.592 176.870 0.116 0.000 1.004 86 L CA -0.403 54.515 54.840 0.130 0.000 0.823 86 L CB 1.208 43.294 42.059 0.045 0.000 1.236 86 L HN 0.497 nan 8.230 nan 0.000 0.415 87 L N 5.230 126.504 121.223 0.085 0.000 2.275 87 L HA 0.284 4.623 4.340 -0.002 0.000 0.288 87 L C -1.127 175.850 176.870 0.178 0.000 1.046 87 L CA -0.513 54.352 54.840 0.042 0.000 0.805 87 L CB 1.025 42.981 42.059 -0.171 0.000 1.193 87 L HN 0.585 nan 8.230 nan 0.000 0.426 88 Y N 3.643 124.006 120.300 0.105 0.000 2.595 88 Y HA 0.153 4.702 4.550 -0.001 0.000 0.336 88 Y C 0.239 176.276 175.900 0.228 0.000 0.996 88 Y CA -0.433 57.767 58.100 0.167 0.000 1.260 88 Y CB 0.112 38.629 38.460 0.094 0.000 1.108 88 Y HN 0.462 nan 8.280 nan 0.000 0.509 89 H N 6.717 125.755 119.070 -0.054 0.000 3.004 89 H HA 0.252 4.807 4.556 -0.002 0.000 0.267 89 H C -0.244 175.091 175.328 0.012 0.000 1.165 89 H CA -0.448 55.616 56.048 0.027 0.000 1.450 89 H CB 0.490 30.234 29.762 -0.029 0.000 1.488 89 H HN 0.701 nan 8.280 nan 0.000 0.478 90 R N 4.887 125.435 120.500 0.079 0.000 3.710 90 R HA 0.067 4.406 4.340 -0.002 0.000 0.201 90 R C -0.268 176.001 176.300 -0.053 0.000 1.641 90 R CA -0.012 56.050 56.100 -0.064 0.000 1.390 90 R CB 0.105 30.329 30.300 -0.127 0.000 1.341 90 R HN 0.659 nan 8.270 nan 0.000 0.728 91 Q N 1.608 121.230 119.800 -0.296 0.000 3.064 91 Q HA 0.067 4.406 4.340 -0.002 0.000 0.258 91 Q C -0.885 174.989 176.000 -0.211 0.000 0.972 91 Q CA -0.522 55.115 55.803 -0.277 0.000 0.761 91 Q CB 1.620 30.091 28.738 -0.445 0.000 1.281 91 Q HN 0.268 nan 8.270 nan 0.000 0.455 92 E N 0.546 120.650 120.200 -0.160 0.000 2.568 92 E HA 0.052 4.401 4.350 -0.002 0.000 0.262 92 E C 0.811 177.310 176.600 -0.169 0.000 0.961 92 E CA 1.642 57.956 56.400 -0.143 0.000 0.945 92 E CB 0.268 29.897 29.700 -0.119 0.000 0.924 92 E HN 0.674 nan 8.360 nan 0.000 0.467 93 G N 4.979 113.685 108.800 -0.156 0.000 2.338 93 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.296 93 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.296 93 G C 0.053 174.858 174.900 -0.158 0.000 1.040 93 G CA 0.607 45.604 45.100 -0.172 0.000 1.004 93 G HN 0.795 nan 8.290 nan 0.000 0.509 94 R N -1.638 118.793 120.500 -0.115 0.000 3.525 94 R HA -0.279 4.060 4.340 -0.002 0.000 0.276 94 R C 0.972 177.191 176.300 -0.135 0.000 1.116 94 R CA 0.870 56.915 56.100 -0.093 0.000 0.745 94 R CB -1.752 28.522 30.300 -0.043 0.000 1.185 94 R HN 1.241 nan 8.270 nan 0.000 0.454 95 N N -0.628 117.970 118.700 -0.171 0.000 2.829 95 N HA -0.198 4.541 4.740 -0.002 0.000 0.250 95 N C 0.420 175.802 175.510 -0.213 0.000 1.090 95 N CA 1.512 54.455 53.050 -0.179 0.000 0.781 95 N CB -0.872 37.528 38.487 -0.146 0.000 1.124 95 N HN 0.749 nan 8.380 nan 0.000 0.559 96 I N -3.809 116.567 120.570 -0.323 0.000 3.968 96 I HA 0.462 4.631 4.170 -0.002 0.000 0.328 96 I C 1.047 176.913 176.117 -0.419 0.000 1.290 96 I CA 0.415 61.371 61.300 -0.573 0.000 1.163 96 I CB 0.309 37.686 38.000 -1.039 0.000 1.024 96 I HN 0.258 nan 8.210 nan 0.000 0.413 97 G N 1.721 110.350 108.800 -0.285 0.000 2.690 97 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 97 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 97 G C -0.297 174.475 174.900 -0.213 0.000 1.277 97 G CA -0.170 44.800 45.100 -0.217 0.000 0.799 97 G HN 0.218 nan 8.290 nan 0.000 0.613 98 L N 0.912 122.036 121.223 -0.164 0.000 2.017 98 L HA 0.117 4.456 4.340 -0.002 0.000 0.208 98 L C 2.833 179.606 176.870 -0.161 0.000 1.073 98 L CA 2.575 57.319 54.840 -0.160 0.000 0.745 98 L CB -0.730 41.265 42.059 -0.106 0.000 0.894 98 L HN 0.668 nan 8.230 nan 0.000 0.432 99 L N -0.500 120.649 121.223 -0.123 0.000 2.046 99 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 99 L C 2.271 179.072 176.870 -0.114 0.000 1.077 99 L CA 1.248 56.030 54.840 -0.097 0.000 0.747 99 L CB -0.838 41.184 42.059 -0.062 0.000 0.896 99 L HN 0.363 nan 8.230 nan 0.000 0.432 100 N N 0.219 118.829 118.700 -0.150 0.000 2.244 100 N HA -0.178 4.561 4.740 -0.002 0.000 0.183 100 N C 1.752 177.134 175.510 -0.214 0.000 1.016 100 N CA 0.965 53.913 53.050 -0.170 0.000 0.866 100 N CB -0.118 38.185 38.487 -0.306 0.000 0.980 100 N HN 0.347 nan 8.380 nan 0.000 0.430 101 K N 1.139 121.373 120.400 -0.275 0.000 2.097 101 K HA -0.011 4.308 4.320 -0.002 0.000 0.206 101 K C 1.909 178.254 176.600 -0.424 0.000 1.049 101 K CA 0.796 56.856 56.287 -0.378 0.000 0.933 101 K CB -0.037 32.200 32.500 -0.438 0.000 0.717 101 K HN 0.078 nan 8.250 nan 0.000 0.442 102 I N 0.690 121.093 120.570 -0.277 0.000 2.315 102 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 102 I C 2.436 178.532 176.117 -0.034 0.000 1.117 102 I CA 1.042 62.255 61.300 -0.145 0.000 1.404 102 I CB -0.203 37.753 38.000 -0.073 0.000 1.071 102 I HN 0.164 nan 8.210 nan 0.000 0.419 103 R N 0.839 121.308 120.500 -0.052 0.000 2.081 103 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 103 R C 2.477 178.775 176.300 -0.004 0.000 1.131 103 R CA 1.509 57.598 56.100 -0.019 0.000 0.960 103 R CB -0.475 29.814 30.300 -0.018 0.000 0.856 103 R HN 0.355 nan 8.270 nan 0.000 0.436 104 A N 0.549 123.360 122.820 -0.014 0.000 1.902 104 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 104 A C 1.775 179.458 177.584 0.165 0.000 1.181 104 A CA 1.116 53.175 52.037 0.037 0.000 0.623 104 A CB -0.627 18.382 19.000 0.015 0.000 0.818 104 A HN 0.258 nan 8.150 nan 0.000 0.443 105 Y N -0.058 120.229 120.300 -0.022 0.000 2.224 105 Y HA -0.117 4.432 4.550 -0.002 0.000 0.289 105 Y C 2.942 178.841 175.900 -0.001 0.000 1.146 105 Y CA 0.271 58.368 58.100 -0.005 0.000 1.182 105 Y CB -1.105 37.354 38.460 -0.002 0.000 0.983 105 Y HN 0.358 nan 8.280 nan 0.000 0.524 106 A N -0.248 122.662 122.820 0.151 0.000 1.933 106 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 106 A C 2.382 179.990 177.584 0.041 0.000 1.175 106 A CA 1.402 53.484 52.037 0.074 0.000 0.628 106 A CB -1.017 18.008 19.000 0.041 0.000 0.814 106 A HN 0.440 nan 8.150 nan 0.000 0.444 107 L N -1.081 120.138 121.223 -0.008 0.000 2.109 107 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 107 L C 2.786 179.724 176.870 0.113 0.000 1.086 107 L CA 1.255 56.031 54.840 -0.107 0.000 0.760 107 L CB -0.482 41.332 42.059 -0.408 0.000 0.910 107 L HN 0.462 nan 8.230 nan 0.000 0.437 108 Q N -0.308 119.560 119.800 0.113 0.000 2.224 108 Q HA -0.184 4.155 4.340 -0.002 0.000 0.203 108 Q C 1.506 177.554 176.000 0.080 0.000 0.970 108 Q CA 1.112 56.989 55.803 0.123 0.000 0.865 108 Q CB 0.010 28.787 28.738 0.066 0.000 0.922 108 Q HN 0.431 nan 8.270 nan 0.000 0.445 109 D N 0.507 120.943 120.400 0.061 0.000 2.264 109 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 109 D C 1.108 177.448 176.300 0.066 0.000 0.966 109 D CA 1.016 55.039 54.000 0.038 0.000 0.864 109 D CB 0.093 40.914 40.800 0.034 0.000 0.933 109 D HN 0.328 nan 8.370 nan 0.000 0.499 110 Q N -1.026 118.849 119.800 0.125 0.000 2.360 110 Q HA 0.285 4.624 4.340 -0.002 0.000 0.202 110 Q C 1.016 177.103 176.000 0.144 0.000 0.915 110 Q CA 0.397 56.292 55.803 0.153 0.000 0.943 110 Q CB 1.120 29.992 28.738 0.223 0.000 1.064 110 Q HN 0.281 nan 8.270 nan 0.000 0.511 111 G N -0.268 108.608 108.800 0.127 0.000 2.255 111 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.196 111 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.196 111 G C -0.234 174.674 174.900 0.013 0.000 0.998 111 G CA -0.665 44.453 45.100 0.030 0.000 0.656 111 G HN 0.275 nan 8.290 nan 0.000 0.490 112 Y N 2.393 122.696 120.300 0.005 0.000 2.379 112 Y HA 0.427 4.976 4.550 -0.002 0.000 0.337 112 Y C 1.118 177.020 175.900 0.004 0.000 1.238 112 Y CA 0.287 58.391 58.100 0.008 0.000 1.405 112 Y CB 0.592 39.066 38.460 0.023 0.000 1.310 112 Y HN 0.428 nan 8.280 nan 0.000 0.569 113 D N -1.652 118.839 120.400 0.152 0.000 2.387 113 D HA 0.120 4.759 4.640 -0.002 0.000 0.255 113 D C 0.974 177.337 176.300 0.105 0.000 1.081 113 D CA -0.578 53.474 54.000 0.086 0.000 0.994 113 D CB 0.882 41.701 40.800 0.032 0.000 1.127 113 D HN 0.498 nan 8.370 nan 0.000 0.513 114 T N -0.352 114.251 114.554 0.082 0.000 2.699 114 T HA -0.170 4.178 4.350 -0.002 0.000 0.268 114 T C 1.691 176.442 174.700 0.085 0.000 1.036 114 T CA 1.711 63.867 62.100 0.094 0.000 1.147 114 T CB -0.425 68.496 68.868 0.088 0.000 0.862 114 T HN 0.296 nan 8.240 nan 0.000 0.446 115 V N 1.060 120.995 119.914 0.036 0.000 2.427 115 V HA -0.091 4.028 4.120 -0.002 0.000 0.248 115 V C 2.495 178.506 176.094 -0.139 0.000 1.051 115 V CA 2.032 64.306 62.300 -0.043 0.000 1.048 115 V CB -0.577 31.167 31.823 -0.131 0.000 0.666 115 V HN 0.595 nan 8.190 nan 0.000 0.456 116 E N 0.561 120.739 120.200 -0.037 0.000 2.047 116 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 116 E C 2.373 179.080 176.600 0.177 0.000 0.987 116 E CA 1.216 57.656 56.400 0.067 0.000 0.799 116 E CB -0.364 29.451 29.700 0.191 0.000 0.752 116 E HN 0.577 nan 8.360 nan 0.000 0.449 117 A N 1.971 124.885 122.820 0.157 0.000 1.865 117 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 117 A C 1.917 179.570 177.584 0.114 0.000 1.191 117 A CA 1.919 53.990 52.037 0.057 0.000 0.623 117 A CB -0.680 18.355 19.000 0.058 0.000 0.826 117 A HN 0.123 nan 8.150 nan 0.000 0.444 118 N N -0.666 118.143 118.700 0.182 0.000 2.069 118 N HA -0.153 4.585 4.740 -0.002 0.000 0.191 118 N C 1.551 177.261 175.510 0.334 0.000 1.031 118 N CA 1.823 55.031 53.050 0.264 0.000 0.852 118 N CB -0.607 38.042 38.487 0.271 0.000 1.018 118 N HN 0.667 nan 8.380 nan 0.000 0.423 119 H N 0.343 119.482 119.070 0.114 0.000 2.352 119 H HA -0.068 4.487 4.556 -0.002 0.000 0.299 119 H C 1.982 177.345 175.328 0.058 0.000 1.097 119 H CA 1.392 57.490 56.048 0.083 0.000 1.311 119 H CB -0.356 29.452 29.762 0.076 0.000 1.377 119 H HN 0.384 nan 8.280 nan 0.000 0.504 120 Q N 0.313 120.226 119.800 0.188 0.000 2.170 120 Q HA -0.090 4.249 4.340 -0.002 0.000 0.203 120 Q C 1.583 177.614 176.000 0.051 0.000 0.976 120 Q CA 0.935 56.791 55.803 0.088 0.000 0.858 120 Q CB -0.049 28.701 28.738 0.019 0.000 0.907 120 Q HN 0.457 nan 8.270 nan 0.000 0.433 121 L N -0.952 120.331 121.223 0.101 0.000 2.599 121 L HA 0.150 4.489 4.340 -0.002 0.000 0.230 121 L C 1.104 177.975 176.870 0.001 0.000 1.141 121 L CA 0.504 55.425 54.840 0.134 0.000 0.877 121 L CB 0.159 42.396 42.059 0.297 0.000 1.009 121 L HN 0.515 nan 8.230 nan 0.000 0.447 122 G N -0.502 108.252 108.800 -0.077 0.000 2.131 122 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.223 122 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.223 122 G C -0.109 174.463 174.900 -0.547 0.000 0.990 122 G CA -0.443 44.462 45.100 -0.324 0.000 0.671 122 G HN 0.178 nan 8.290 nan 0.000 0.521 123 F N 0.321 120.229 119.950 -0.070 0.000 2.579 123 F HA 0.833 5.359 4.527 -0.002 0.000 0.324 123 F C 0.736 176.451 175.800 -0.141 0.000 1.058 123 F CA -0.488 57.464 58.000 -0.080 0.000 0.944 123 F CB 1.536 40.513 39.000 -0.040 0.000 1.245 123 F HN 0.257 nan 8.300 nan 0.000 0.477 124 A N 0.687 123.553 122.820 0.076 0.000 2.280 124 A HA 0.584 4.903 4.320 -0.002 0.000 0.268 124 A C 1.258 178.926 177.584 0.140 0.000 1.111 124 A CA 0.208 52.234 52.037 -0.018 0.000 0.814 124 A CB -0.269 18.738 19.000 0.013 0.000 1.093 124 A HN 1.026 nan 8.150 nan 0.000 0.498 125 A N -0.953 122.000 122.820 0.221 0.000 1.933 125 A HA 0.064 4.383 4.320 -0.002 0.000 0.218 125 A C 0.709 178.366 177.584 0.121 0.000 1.175 125 A CA 2.084 54.252 52.037 0.218 0.000 0.628 125 A CB -0.189 18.934 19.000 0.204 0.000 0.814 125 A HN 0.761 nan 8.150 nan 0.000 0.444 126 D N -1.255 119.202 120.400 0.096 0.000 2.763 126 D HA 0.258 4.897 4.640 -0.002 0.000 0.235 126 D C -0.603 175.720 176.300 0.038 0.000 1.334 126 D CA -0.306 53.731 54.000 0.061 0.000 0.950 126 D CB 0.993 41.846 40.800 0.088 0.000 1.433 126 D HN 0.258 nan 8.370 nan 0.000 0.580 127 E N 2.219 122.420 120.200 0.001 0.000 2.499 127 E HA 0.150 4.499 4.350 -0.002 0.000 0.199 127 E C 0.258 176.814 176.600 -0.073 0.000 1.016 127 E CA -0.323 56.072 56.400 -0.008 0.000 0.933 127 E CB 1.055 30.773 29.700 0.030 0.000 1.050 127 E HN 0.185 nan 8.360 nan 0.000 0.462 128 R N 1.571 121.987 120.500 -0.141 0.000 2.643 128 R HA 0.081 4.420 4.340 -0.002 0.000 0.270 128 R C 0.010 176.109 176.300 -0.335 0.000 1.061 128 R CA 0.059 55.979 56.100 -0.301 0.000 1.107 128 R CB 0.399 30.352 30.300 -0.578 0.000 0.999 128 R HN -0.077 nan 8.270 nan 0.000 0.460 129 D N 2.161 122.389 120.400 -0.287 0.000 2.460 129 D HA 0.100 4.739 4.640 -0.002 0.000 0.232 129 D C -0.282 175.885 176.300 -0.222 0.000 1.079 129 D CA -0.450 53.448 54.000 -0.169 0.000 0.864 129 D CB 0.395 41.160 40.800 -0.058 0.000 1.048 129 D HN 0.322 nan 8.370 nan 0.000 0.523 130 F N 1.095 121.010 119.950 -0.058 0.000 2.811 130 F HA -0.001 4.525 4.527 -0.002 0.000 0.301 130 F C 2.585 178.301 175.800 -0.139 0.000 1.151 130 F CA 0.591 58.475 58.000 -0.193 0.000 1.412 130 F CB -0.234 38.660 39.000 -0.178 0.000 1.113 130 F HN 0.392 nan 8.300 nan 0.000 0.579 131 T N -2.532 112.055 114.554 0.056 0.000 3.007 131 T HA -0.130 4.219 4.350 -0.002 0.000 0.270 131 T C 1.962 176.644 174.700 -0.031 0.000 1.107 131 T CA 0.892 63.007 62.100 0.024 0.000 1.118 131 T CB -0.557 68.323 68.868 0.020 0.000 0.889 131 T HN 0.333 nan 8.240 nan 0.000 0.506 132 L N 0.113 121.295 121.223 -0.069 0.000 2.141 132 L HA -0.007 4.332 4.340 -0.002 0.000 0.209 132 L C 2.942 179.671 176.870 -0.235 0.000 1.094 132 L CA 0.722 55.466 54.840 -0.159 0.000 0.763 132 L CB -0.599 41.332 42.059 -0.213 0.000 0.908 132 L HN 0.411 nan 8.230 nan 0.000 0.437 133 C N -0.595 118.588 119.300 -0.195 0.000 2.457 133 C HA -0.029 4.430 4.460 -0.002 0.000 0.278 133 C C 3.116 177.983 174.990 -0.206 0.000 1.309 133 C CA 0.535 59.387 59.018 -0.277 0.000 1.735 133 C CB -0.893 26.736 27.740 -0.186 0.000 1.992 133 C HN 0.604 nan 8.230 nan 0.000 0.493 134 A N 0.510 123.321 122.820 -0.014 0.000 1.902 134 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 134 A C 0.894 178.491 177.584 0.022 0.000 1.181 134 A CA 1.488 53.585 52.037 0.099 0.000 0.623 134 A CB -0.533 18.511 19.000 0.072 0.000 0.818 134 A HN 0.533 nan 8.150 nan 0.000 0.443 138 K N 1.361 121.871 120.400 0.184 0.000 2.057 138 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 138 K C 1.702 178.377 176.600 0.125 0.000 1.049 138 K CA 1.718 58.080 56.287 0.125 0.000 0.931 138 K CB -0.238 32.312 32.500 0.083 0.000 0.714 138 K HN 0.308 nan 8.250 nan 0.000 0.440 139 L N 0.829 122.132 121.223 0.133 0.000 2.362 139 L HA -0.092 4.247 4.340 -0.002 0.000 0.219 139 L C 1.734 178.737 176.870 0.221 0.000 1.134 139 L CA 0.543 55.500 54.840 0.195 0.000 0.807 139 L CB -0.070 42.181 42.059 0.320 0.000 0.927 139 L HN 0.227 nan 8.230 nan 0.000 0.447 140 L N -0.616 120.742 121.223 0.225 0.000 2.592 140 L HA 0.207 4.546 4.340 -0.002 0.000 0.227 140 L C 1.382 178.349 176.870 0.161 0.000 1.127 140 L CA 0.347 55.317 54.840 0.217 0.000 0.884 140 L CB -0.132 42.083 42.059 0.261 0.000 1.065 140 L HN 0.393 nan 8.230 nan 0.000 0.457 141 G N 0.457 109.341 108.800 0.140 0.000 2.147 141 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 141 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 141 G C 0.114 175.073 174.900 0.098 0.000 1.005 141 G CA 0.098 45.261 45.100 0.105 0.000 0.713 141 G HN 0.126 nan 8.290 nan 0.000 0.515 142 V N 0.115 120.103 119.914 0.125 0.000 2.465 142 V HA 0.430 4.549 4.120 -0.002 0.000 0.279 142 V C 0.986 177.093 176.094 0.022 0.000 1.045 142 V CA 0.284 62.632 62.300 0.080 0.000 0.938 142 V CB 1.525 33.423 31.823 0.125 0.000 0.986 142 V HN 0.403 nan 8.190 nan 0.000 0.467 143 N N 2.354 121.043 118.700 -0.019 0.000 2.648 143 N HA 0.160 4.899 4.740 -0.002 0.000 0.234 143 N C 0.022 175.471 175.510 -0.101 0.000 1.034 143 N CA -0.304 52.723 53.050 -0.038 0.000 1.205 143 N CB 0.154 38.637 38.487 -0.007 0.000 1.573 143 N HN 0.694 nan 8.380 nan 0.000 0.615 144 E N 0.970 121.122 120.200 -0.081 0.000 2.360 144 E HA 0.277 4.626 4.350 -0.002 0.000 0.269 144 E C -1.013 175.491 176.600 -0.160 0.000 1.022 144 E CA -0.064 56.274 56.400 -0.103 0.000 0.887 144 E CB 1.503 31.169 29.700 -0.057 0.000 0.990 144 E HN -0.042 nan 8.360 nan 0.000 0.426 145 V N 3.859 123.650 119.914 -0.204 0.000 2.604 145 V HA 0.324 4.443 4.120 -0.002 0.000 0.305 145 V C -0.230 175.771 176.094 -0.155 0.000 1.043 145 V CA -0.816 61.332 62.300 -0.254 0.000 0.888 145 V CB 1.853 33.402 31.823 -0.455 0.000 0.995 145 V HN 0.608 nan 8.190 nan 0.000 0.429 146 R N 3.445 123.877 120.500 -0.114 0.000 2.247 146 R HA 0.471 4.809 4.340 -0.002 0.000 0.329 146 R C -0.936 175.325 176.300 -0.065 0.000 1.014 146 R CA -0.662 55.394 56.100 -0.072 0.000 0.907 146 R CB 1.228 31.499 30.300 -0.048 0.000 1.146 146 R HN 0.512 nan 8.270 nan 0.000 0.499 147 L N 4.428 125.612 121.223 -0.066 0.000 2.313 147 L HA 0.213 4.552 4.340 -0.002 0.000 0.282 147 L C -0.495 176.357 176.870 -0.030 0.000 1.092 147 L CA -0.008 54.804 54.840 -0.047 0.000 0.831 147 L CB 0.664 42.687 42.059 -0.061 0.000 1.159 147 L HN 0.539 nan 8.230 nan 0.000 0.442 148 L N 5.748 126.963 121.223 -0.012 0.000 2.385 148 L HA 0.379 4.718 4.340 -0.002 0.000 0.281 148 L C 0.194 177.054 176.870 -0.015 0.000 1.106 148 L CA 0.243 55.075 54.840 -0.014 0.000 0.856 148 L CB 0.303 42.358 42.059 -0.007 0.000 1.186 148 L HN 0.776 nan 8.230 nan 0.000 0.453 149 T N 1.344 115.885 114.554 -0.021 0.000 2.907 149 T HA 0.166 4.515 4.350 -0.002 0.000 0.344 149 T C -0.117 174.573 174.700 -0.016 0.000 1.675 149 T CA -0.673 61.415 62.100 -0.020 0.000 1.076 149 T CB 0.929 69.775 68.868 -0.036 0.000 1.483 149 T HN 0.620 nan 8.240 nan 0.000 0.487 150 N N 1.800 120.496 118.700 -0.007 0.000 2.230 150 N HA 0.186 4.925 4.740 -0.002 0.000 0.202 150 N C -0.330 175.176 175.510 -0.006 0.000 1.119 150 N CA -0.277 52.772 53.050 -0.002 0.000 0.851 150 N CB 0.295 38.789 38.487 0.012 0.000 0.990 150 N HN 0.326 nan 8.380 nan 0.000 0.497 151 N N 0.836 119.526 118.700 -0.015 0.000 2.564 151 N HA 0.262 5.001 4.740 -0.002 0.000 0.248 151 N C -2.188 173.303 175.510 -0.031 0.000 0.986 151 N CA -2.357 50.681 53.050 -0.019 0.000 0.921 151 N CB 1.537 40.012 38.487 -0.019 0.000 1.136 151 N HN -0.176 nan 8.380 nan 0.000 0.509 152 P HA -0.156 nan 4.420 nan 0.000 0.218 152 P C 1.012 178.290 177.300 -0.037 0.000 1.146 152 P CA 1.105 64.187 63.100 -0.030 0.000 0.813 152 P CB 0.429 32.116 31.700 -0.022 0.000 0.778 153 K N 0.450 120.830 120.400 -0.032 0.000 2.147 153 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 153 K C 1.982 178.547 176.600 -0.059 0.000 1.049 153 K CA 1.526 57.792 56.287 -0.034 0.000 0.936 153 K CB -0.548 31.940 32.500 -0.020 0.000 0.722 153 K HN -0.226 nan 8.250 nan 0.000 0.446 154 K N -0.002 120.352 120.400 -0.077 0.000 2.148 154 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 154 K C 1.672 178.185 176.600 -0.145 0.000 1.050 154 K CA 1.138 57.345 56.287 -0.134 0.000 0.942 154 K CB -0.308 32.112 32.500 -0.134 0.000 0.724 154 K HN 0.050 nan 8.250 nan 0.000 0.446 155 V N 1.177 121.032 119.914 -0.098 0.000 2.343 155 V HA -0.220 3.899 4.120 -0.002 0.000 0.247 155 V C 1.974 178.019 176.094 -0.082 0.000 1.051 155 V CA 1.976 64.223 62.300 -0.089 0.000 1.036 155 V CB -0.404 31.380 31.823 -0.064 0.000 0.654 155 V HN 0.392 nan 8.190 nan 0.000 0.451 156 E N 0.043 120.203 120.200 -0.066 0.000 2.051 156 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 156 E C 2.220 178.786 176.600 -0.056 0.000 0.991 156 E CA 1.597 57.967 56.400 -0.050 0.000 0.799 156 E CB -0.233 29.447 29.700 -0.033 0.000 0.748 156 E HN 0.537 nan 8.360 nan 0.000 0.449 157 I N 1.189 121.712 120.570 -0.078 0.000 2.163 157 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 157 I C 2.427 178.474 176.117 -0.117 0.000 1.085 157 I CA 1.206 62.455 61.300 -0.085 0.000 1.347 157 I CB -0.273 37.648 38.000 -0.133 0.000 1.044 157 I HN 0.122 nan 8.210 nan 0.000 0.408 158 L N -0.258 120.849 121.223 -0.193 0.000 2.156 158 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 158 L C 2.572 179.400 176.870 -0.071 0.000 1.095 158 L CA 1.237 55.975 54.840 -0.170 0.000 0.770 158 L CB -0.851 41.085 42.059 -0.205 0.000 0.914 158 L HN 0.258 nan 8.230 nan 0.000 0.439 159 T N -0.861 113.653 114.554 -0.065 0.000 2.821 159 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 159 T C 1.725 176.412 174.700 -0.021 0.000 1.046 159 T CA 1.022 63.097 62.100 -0.042 0.000 1.139 159 T CB -0.075 68.768 68.868 -0.043 0.000 0.871 159 T HN 0.271 nan 8.240 nan 0.000 0.454 160 E N 1.551 121.741 120.200 -0.016 0.000 2.204 160 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 160 E C 2.130 178.741 176.600 0.019 0.000 0.989 160 E CA 0.709 57.111 56.400 0.003 0.000 0.824 160 E CB -0.420 29.286 29.700 0.010 0.000 0.756 160 E HN 0.519 nan 8.360 nan 0.000 0.477 161 A N 0.018 122.854 122.820 0.025 0.000 2.238 161 A HA 0.333 4.652 4.320 -0.002 0.000 0.208 161 A C 1.579 179.187 177.584 0.040 0.000 1.177 161 A CA 0.954 53.023 52.037 0.052 0.000 0.804 161 A CB -0.232 18.828 19.000 0.099 0.000 0.823 161 A HN 0.263 nan 8.150 nan 0.000 0.482 162 G N -1.089 107.725 108.800 0.023 0.000 2.159 162 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.227 162 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.227 162 G C 0.014 174.927 174.900 0.022 0.000 0.986 162 G CA 0.038 45.151 45.100 0.022 0.000 0.651 162 G HN 0.434 nan 8.290 nan 0.000 0.523 163 I N 1.128 121.706 120.570 0.014 0.000 2.342 163 I HA 0.227 4.395 4.170 -0.002 0.000 0.291 163 I C 0.395 176.474 176.117 -0.063 0.000 1.010 163 I CA -0.850 60.444 61.300 -0.009 0.000 1.308 163 I CB 1.310 39.319 38.000 0.016 0.000 1.400 163 I HN 0.064 nan 8.210 nan 0.000 0.488 164 N N 8.120 126.764 118.700 -0.092 0.000 2.739 164 N HA 0.233 4.972 4.740 -0.002 0.000 0.266 164 N C -0.609 174.828 175.510 -0.120 0.000 1.168 164 N CA -0.076 52.921 53.050 -0.089 0.000 1.055 164 N CB -0.032 38.411 38.487 -0.073 0.000 1.393 164 N HN 0.437 nan 8.380 nan 0.000 0.514 165 I N 2.678 123.184 120.570 -0.106 0.000 2.337 165 I HA 0.018 4.187 4.170 -0.002 0.000 0.291 165 I C 1.425 177.495 176.117 -0.078 0.000 1.046 165 I CA -0.510 60.725 61.300 -0.108 0.000 1.324 165 I CB 1.170 39.113 38.000 -0.096 0.000 1.409 165 I HN 0.280 nan 8.210 nan 0.000 0.494 166 V N 1.771 121.639 119.914 -0.076 0.000 3.660 166 V HA 0.340 4.459 4.120 -0.002 0.000 0.276 166 V C 0.390 176.456 176.094 -0.047 0.000 1.317 166 V CA 0.357 62.624 62.300 -0.055 0.000 1.097 166 V CB -0.274 31.520 31.823 -0.049 0.000 0.863 166 V HN 0.879 nan 8.190 nan 0.000 0.438 167 E N 0.607 120.776 120.200 -0.052 0.000 2.388 167 E HA 0.423 4.772 4.350 -0.002 0.000 0.280 167 E C -1.324 175.249 176.600 -0.045 0.000 1.019 167 E CA -0.805 55.570 56.400 -0.042 0.000 0.806 167 E CB 2.172 31.850 29.700 -0.036 0.000 1.246 167 E HN 0.316 nan 8.360 nan 0.000 0.443 168 R N 3.039 123.516 120.500 -0.038 0.000 2.295 168 R HA 0.489 4.828 4.340 -0.002 0.000 0.324 168 R C -1.532 174.750 176.300 -0.030 0.000 0.968 168 R CA -0.493 55.585 56.100 -0.037 0.000 0.837 168 R CB 1.403 31.682 30.300 -0.034 0.000 1.133 168 R HN 0.242 nan 8.270 nan 0.000 0.450 169 V N 7.301 127.197 119.914 -0.030 0.000 2.347 169 V HA 0.338 4.457 4.120 -0.002 0.000 0.280 169 V C -2.117 173.962 176.094 -0.024 0.000 1.021 169 V CA -2.321 59.964 62.300 -0.026 0.000 0.847 169 V CB 1.502 33.309 31.823 -0.027 0.000 0.990 169 V HN 0.813 nan 8.190 nan 0.000 0.444 170 P HA 0.040 nan 4.420 nan 0.000 0.265 170 P C -0.530 176.757 177.300 -0.022 0.000 1.193 170 P CA -0.191 62.899 63.100 -0.017 0.000 0.765 170 P CB 0.460 32.153 31.700 -0.012 0.000 0.823 171 L N 5.364 126.576 121.223 -0.018 0.000 2.278 171 L HA 0.268 4.606 4.340 -0.002 0.000 0.287 171 L C -0.379 176.472 176.870 -0.032 0.000 1.072 171 L CA 0.007 54.829 54.840 -0.031 0.000 0.819 171 L CB -0.392 41.654 42.059 -0.022 0.000 1.176 171 L HN 0.251 nan 8.230 nan 0.000 0.435 172 I N 6.565 127.102 120.570 -0.054 0.000 2.421 172 I HA 0.050 4.219 4.170 -0.002 0.000 0.291 172 I C 0.857 176.929 176.117 -0.074 0.000 1.089 172 I CA -0.038 61.232 61.300 -0.049 0.000 1.354 172 I CB 0.481 38.446 38.000 -0.058 0.000 1.413 172 I HN 0.668 nan 8.210 nan 0.000 0.513 173 V N 2.404 122.310 119.914 -0.013 0.000 3.451 173 V HA 0.669 4.788 4.120 -0.002 0.000 0.288 173 V C 0.576 176.765 176.094 0.159 0.000 1.502 173 V CA 0.257 62.565 62.300 0.013 0.000 1.026 173 V CB 0.087 32.022 31.823 0.186 0.000 0.840 173 V HN 0.798 nan 8.190 nan 0.000 0.437 174 G N 0.000 108.863 108.800 0.104 0.000 5.446 174 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 174 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 174 G CA 0.000 nan 45.100 nan 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925