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 2viv_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.087 176.117 -0.050 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 17 I N 4.504 125.060 120.570 -0.024 0.000 2.395 17 I HA 0.555 4.721 4.170 -0.006 0.000 0.289 17 I C 1.270 177.355 176.117 -0.053 0.000 1.023 17 I CA 0.726 62.011 61.300 -0.025 0.000 1.350 17 I CB 0.391 38.396 38.000 0.010 0.000 1.409 17 I HN 0.888 nan 8.210 nan 0.000 0.507 18 G N 4.719 113.472 108.800 -0.078 0.000 2.569 18 G HA2 0.111 4.067 3.960 -0.006 0.000 0.259 18 G HA3 0.111 4.067 3.960 -0.006 0.000 0.259 18 G C 0.391 175.202 174.900 -0.148 0.000 1.263 18 G CA 0.181 45.223 45.100 -0.097 0.000 0.928 18 G HN 1.663 nan 8.290 nan 0.000 0.572 19 G N -1.524 107.199 108.800 -0.128 0.000 2.575 19 G HA2 0.241 4.197 3.960 -0.006 0.000 0.267 19 G HA3 0.241 4.197 3.960 -0.006 0.000 0.267 19 G C -0.214 174.561 174.900 -0.209 0.000 1.264 19 G CA 1.222 46.233 45.100 -0.149 0.000 0.935 19 G HN 1.747 nan 8.290 nan 0.000 0.568 20 E N -1.105 118.954 120.200 -0.236 0.000 2.408 20 E HA 0.568 4.915 4.350 -0.006 0.000 0.275 20 E C -0.578 175.834 176.600 -0.314 0.000 0.935 20 E CA -0.769 55.474 56.400 -0.262 0.000 0.775 20 E CB 1.252 30.883 29.700 -0.116 0.000 1.277 20 E HN 0.335 nan 8.360 nan 0.000 0.455 21 F N 0.620 120.524 119.950 -0.077 0.000 2.506 21 F HA 0.235 4.760 4.527 -0.002 0.000 0.351 21 F C 1.434 177.169 175.800 -0.108 0.000 1.136 21 F CA 0.840 58.782 58.000 -0.097 0.000 1.298 21 F CB 0.800 39.760 39.000 -0.068 0.000 1.145 21 F HN 0.169 nan 8.300 nan 0.000 0.593 22 T N 0.161 114.751 114.554 0.060 0.000 2.696 22 T HA 0.644 4.991 4.350 -0.006 0.000 0.291 22 T C -0.808 173.854 174.700 -0.064 0.000 1.095 22 T CA -0.465 61.609 62.100 -0.044 0.000 1.026 22 T CB 1.526 70.318 68.868 -0.128 0.000 1.390 22 T HN 0.777 nan 8.240 nan 0.000 0.513 23 T N -0.266 114.235 114.554 -0.089 0.000 2.906 23 T HA 0.514 4.861 4.350 -0.006 0.000 0.295 23 T C 1.012 175.644 174.700 -0.114 0.000 1.075 23 T CA -0.661 61.391 62.100 -0.080 0.000 1.005 23 T CB 1.240 70.082 68.868 -0.043 0.000 1.136 23 T HN 0.393 nan 8.240 nan 0.000 0.498 24 I N 1.487 122.008 120.570 -0.081 0.000 2.423 24 I HA -0.116 4.051 4.170 -0.006 0.000 0.254 24 I C 2.447 178.488 176.117 -0.127 0.000 1.151 24 I CA 1.740 62.986 61.300 -0.091 0.000 1.421 24 I CB -0.503 37.503 38.000 0.009 0.000 1.079 24 I HN 0.911 nan 8.210 nan 0.000 0.431 25 E N -0.743 119.405 120.200 -0.088 0.000 2.265 25 E HA -0.227 4.120 4.350 -0.006 0.000 0.196 25 E C 1.274 177.800 176.600 -0.124 0.000 0.996 25 E CA 1.199 57.550 56.400 -0.082 0.000 0.832 25 E CB -0.503 29.173 29.700 -0.040 0.000 0.756 25 E HN 0.482 nan 8.360 nan 0.000 0.491 26 N N 0.562 119.171 118.700 -0.153 0.000 2.422 26 N HA -0.010 4.727 4.740 -0.006 0.000 0.181 26 N C 0.089 175.403 175.510 -0.327 0.000 1.080 26 N CA 0.609 53.560 53.050 -0.166 0.000 0.893 26 N CB 0.553 38.968 38.487 -0.119 0.000 0.973 26 N HN 0.234 nan 8.380 nan 0.000 0.456 27 Q N -0.259 119.236 119.800 -0.508 0.000 2.903 27 Q HA 0.229 4.565 4.340 -0.006 0.000 0.342 27 Q C -2.180 173.194 176.000 -1.044 0.000 0.808 27 Q CA -1.069 54.145 55.803 -0.982 0.000 1.004 27 Q CB 1.605 30.002 28.738 -0.569 0.000 1.470 27 Q HN 0.205 nan 8.270 nan 0.000 0.387 28 P HA -0.102 nan 4.420 nan 0.000 0.230 28 P C 0.682 177.888 177.300 -0.157 0.000 1.158 28 P CA 0.715 63.611 63.100 -0.340 0.000 0.769 28 P CB -0.189 31.433 31.700 -0.128 0.000 0.807 29 W N -1.740 119.633 121.300 0.122 0.000 3.047 29 W HA 0.283 4.941 4.660 -0.004 0.000 0.250 29 W C 0.490 177.092 176.519 0.138 0.000 1.314 29 W CA -1.001 56.408 57.345 0.107 0.000 1.540 29 W CB -1.625 27.886 29.460 0.085 0.000 1.127 29 W HN -0.250 nan 8.180 nan 0.000 0.679 30 F N 2.824 122.666 119.950 -0.180 0.000 2.495 30 F HA 0.497 5.020 4.527 -0.007 0.000 0.365 30 F C 0.297 176.161 175.800 0.107 0.000 1.090 30 F CA -0.802 57.200 58.000 0.003 0.000 1.235 30 F CB 0.611 39.540 39.000 -0.119 0.000 1.119 30 F HN -0.036 nan 8.300 nan 0.000 0.562 31 A N 5.142 127.543 122.820 -0.699 0.000 2.331 31 A HA 0.799 5.115 4.320 -0.006 0.000 0.320 31 A C -1.079 176.170 177.584 -0.558 0.000 1.138 31 A CA -0.438 51.373 52.037 -0.378 0.000 0.790 31 A CB 0.829 19.730 19.000 -0.164 0.000 1.206 31 A HN 1.105 nan 8.150 nan 0.000 0.470 32 A N 3.024 125.858 122.820 0.024 0.000 2.249 32 A HA 0.678 4.994 4.320 -0.006 0.000 0.314 32 A C -0.426 177.310 177.584 0.254 0.000 1.290 32 A CA -0.291 51.946 52.037 0.334 0.000 0.893 32 A CB -0.135 19.283 19.000 0.695 0.000 1.165 32 A HN 0.724 nan 8.150 nan 0.000 0.530 33 I N 2.484 123.001 120.570 -0.089 0.000 2.404 33 I HA 0.462 4.629 4.170 -0.006 0.000 0.293 33 I C -0.912 175.068 176.117 -0.228 0.000 0.992 33 I CA -0.455 60.836 61.300 -0.014 0.000 1.149 33 I CB 1.292 39.304 38.000 0.020 0.000 1.315 33 I HN 0.668 nan 8.210 nan 0.000 0.446 34 Y N 4.063 124.473 120.300 0.184 0.000 2.602 34 Y HA 0.648 5.195 4.550 -0.005 0.000 0.342 34 Y C -0.146 175.847 175.900 0.155 0.000 1.029 34 Y CA -0.961 57.236 58.100 0.162 0.000 1.080 34 Y CB 2.063 40.657 38.460 0.222 0.000 1.284 34 Y HN 0.440 nan 8.280 nan 0.000 0.485 35 R N 1.348 121.973 120.500 0.208 0.000 2.621 35 R HA 0.567 4.904 4.340 -0.006 0.000 0.292 35 R C -1.278 175.009 176.300 -0.020 0.000 0.969 35 R CA -0.827 55.225 56.100 -0.079 0.000 0.887 35 R CB 1.227 31.403 30.300 -0.206 0.000 1.180 35 R HN 0.765 nan 8.270 nan 0.000 0.450 36 R N 1.935 122.383 120.500 -0.087 0.000 2.441 36 R HA 0.198 4.534 4.340 -0.006 0.000 0.284 36 R C -0.191 176.080 176.300 -0.050 0.000 1.070 36 R CA -0.015 56.061 56.100 -0.040 0.000 1.047 36 R CB 1.231 31.505 30.300 -0.043 0.000 1.016 36 R HN 0.985 nan 8.270 nan 0.000 0.477 37 S N 0.046 115.753 115.700 0.011 0.000 3.831 37 S HA -0.182 4.284 4.470 -0.006 0.000 0.700 37 S C 0.015 174.635 174.600 0.034 0.000 1.229 37 S CA -0.267 57.947 58.200 0.022 0.000 0.828 37 S CB -0.290 62.927 63.200 0.028 0.000 1.116 37 S HN 0.348 nan 8.310 nan 0.000 0.347 38 V N 3.823 123.768 119.914 0.052 0.000 2.495 38 V HA 0.785 4.902 4.120 -0.006 0.000 0.298 38 V C 0.667 176.864 176.094 0.171 0.000 1.031 38 V CA -0.033 62.324 62.300 0.095 0.000 0.871 38 V CB 1.763 33.620 31.823 0.057 0.000 0.988 38 V HN 1.324 nan 8.190 nan 0.000 0.432 39 T N 1.407 116.093 114.554 0.220 0.000 2.885 39 T HA 0.592 4.938 4.350 -0.006 0.000 0.285 39 T C -0.748 174.175 174.700 0.371 0.000 1.019 39 T CA -0.624 61.637 62.100 0.268 0.000 1.010 39 T CB 1.362 70.332 68.868 0.170 0.000 1.022 39 T HN 0.431 nan 8.240 nan 0.000 0.466 40 Y N 2.542 122.964 120.300 0.205 0.000 2.511 40 Y HA 0.368 4.915 4.550 -0.006 0.000 0.332 40 Y C 0.744 176.661 175.900 0.028 0.000 1.177 40 Y CA -0.002 58.046 58.100 -0.087 0.000 1.422 40 Y CB 0.522 38.889 38.460 -0.155 0.000 1.271 40 Y HN 0.545 nan 8.280 nan 0.000 0.550 41 V N 3.489 123.025 119.914 -0.630 0.000 2.602 41 V HA 0.082 4.199 4.120 -0.006 0.000 0.235 41 V C 0.184 175.912 176.094 -0.610 0.000 1.087 41 V CA 0.616 62.682 62.300 -0.391 0.000 1.117 41 V CB 0.297 32.026 31.823 -0.156 0.000 0.820 41 V HN 0.843 nan 8.190 nan 0.000 0.490 42 c N -1.771 116.264 118.600 -0.943 0.000 3.259 42 c HA 0.655 5.221 4.570 -0.006 0.000 0.344 42 c C 0.515 174.372 174.090 -0.388 0.000 1.401 42 c CA -0.658 55.348 56.329 -0.538 0.000 1.219 42 c CB 0.862 43.104 42.510 -0.447 0.000 1.521 42 c HN 0.590 nan 8.230 nan 0.000 0.455 43 G N -0.242 108.558 108.800 -0.001 0.000 2.535 43 G HA2 0.741 4.697 3.960 -0.006 0.000 0.303 43 G HA3 0.741 4.697 3.960 -0.006 0.000 0.303 43 G C -0.134 174.690 174.900 -0.126 0.000 1.237 43 G CA 0.363 45.462 45.100 -0.000 0.000 0.986 43 G HN 1.443 nan 8.290 nan 0.000 0.494 44 G N -1.950 106.686 108.800 -0.274 0.000 2.606 44 G HA2 0.548 4.504 3.960 -0.006 0.000 0.300 44 G HA3 0.548 4.504 3.960 -0.006 0.000 0.300 44 G C -1.412 173.434 174.900 -0.091 0.000 1.360 44 G CA -0.291 44.743 45.100 -0.110 0.000 0.783 44 G HN 0.891 nan 8.290 nan 0.000 0.484 45 S N -0.719 115.005 115.700 0.040 0.000 2.571 45 S HA 0.450 4.917 4.470 -0.006 0.000 0.284 45 S C -0.941 173.735 174.600 0.126 0.000 1.128 45 S CA -0.476 57.817 58.200 0.155 0.000 0.970 45 S CB 1.741 65.055 63.200 0.191 0.000 1.039 45 S HN 0.741 nan 8.310 nan 0.000 0.485 46 L N 5.012 126.333 121.223 0.163 0.000 2.456 46 L HA 0.360 4.697 4.340 -0.006 0.000 0.277 46 L C 0.750 177.695 176.870 0.126 0.000 1.124 46 L CA 0.370 55.280 54.840 0.116 0.000 0.880 46 L CB -0.080 42.042 42.059 0.105 0.000 1.192 46 L HN 0.814 nan 8.230 nan 0.000 0.463 47 I N 1.026 121.660 120.570 0.107 0.000 3.854 47 I HA 0.341 4.507 4.170 -0.006 0.000 0.312 47 I C 0.474 176.645 176.117 0.089 0.000 1.273 47 I CA 0.300 61.649 61.300 0.082 0.000 1.298 47 I CB 0.013 38.052 38.000 0.065 0.000 1.071 47 I HN 0.612 nan 8.210 nan 0.000 0.428 48 S N -0.816 114.959 115.700 0.125 0.000 2.636 48 S HA 0.500 4.966 4.470 -0.006 0.000 0.268 48 S C -2.523 172.127 174.600 0.084 0.000 1.159 48 S CA -0.841 57.429 58.200 0.117 0.000 0.815 48 S CB 1.229 64.523 63.200 0.157 0.000 1.130 48 S HN -0.243 nan 8.310 nan 0.000 0.471 49 P HA 0.016 nan 4.420 nan 0.000 0.216 49 P C 0.860 178.098 177.300 -0.104 0.000 1.150 49 P CA 1.388 64.481 63.100 -0.012 0.000 0.843 49 P CB -0.166 31.540 31.700 0.011 0.000 0.787 50 c N -4.742 113.801 118.600 -0.094 0.000 2.791 50 c HA 0.204 4.771 4.570 -0.006 0.000 0.270 50 c C 0.424 174.188 174.090 -0.544 0.000 1.257 50 c CA -0.547 55.581 56.329 -0.336 0.000 1.699 50 c CB -1.618 40.656 42.510 -0.394 0.000 1.904 50 c HN 0.215 nan 8.230 nan 0.000 0.603 51 W N -0.186 121.049 121.300 -0.108 0.000 2.781 51 W HA 0.601 5.258 4.660 -0.005 0.000 0.333 51 W C -0.874 175.592 176.519 -0.089 0.000 1.047 51 W CA -0.474 56.815 57.345 -0.093 0.000 1.236 51 W CB 1.109 30.531 29.460 -0.063 0.000 1.394 51 W HN -0.347 nan 8.180 nan 0.000 0.466 52 V N 5.369 125.363 119.914 0.133 0.000 2.513 52 V HA 0.466 4.583 4.120 -0.006 0.000 0.299 52 V C -0.353 175.815 176.094 0.123 0.000 1.035 52 V CA -1.101 61.243 62.300 0.073 0.000 0.889 52 V CB 1.772 33.579 31.823 -0.026 0.000 0.988 52 V HN 0.502 nan 8.190 nan 0.000 0.440 53 I N 3.384 124.018 120.570 0.106 0.000 2.412 53 I HA 0.692 4.858 4.170 -0.006 0.000 0.296 53 I C 0.176 176.342 176.117 0.082 0.000 0.987 53 I CA 0.570 61.937 61.300 0.111 0.000 1.180 53 I CB 1.847 39.914 38.000 0.111 0.000 1.340 53 I HN 0.788 nan 8.210 nan 0.000 0.455 54 S N 4.577 120.331 115.700 0.089 0.000 3.341 54 S HA 0.847 5.314 4.470 -0.006 0.000 0.326 54 S C -1.463 173.157 174.600 0.033 0.000 1.178 54 S CA -0.191 58.056 58.200 0.078 0.000 1.002 54 S CB 1.296 64.601 63.200 0.174 0.000 1.385 54 S HN 0.766 nan 8.310 nan 0.000 0.710 55 A N 0.820 123.621 122.820 -0.031 0.000 2.331 55 A HA 0.615 4.931 4.320 -0.006 0.000 0.320 55 A C 0.728 178.208 177.584 -0.173 0.000 1.138 55 A CA -0.224 51.715 52.037 -0.164 0.000 0.790 55 A CB 0.896 19.692 19.000 -0.339 0.000 1.206 55 A HN 0.698 nan 8.150 nan 0.000 0.470 56 T N 1.032 115.503 114.554 -0.138 0.000 2.759 56 T HA -0.179 4.168 4.350 -0.006 0.000 0.269 56 T C 1.703 176.150 174.700 -0.422 0.000 1.042 56 T CA 2.153 64.138 62.100 -0.191 0.000 1.140 56 T CB -0.518 68.184 68.868 -0.276 0.000 0.864 56 T HN 0.894 nan 8.240 nan 0.000 0.455 57 H N -0.641 118.149 119.070 -0.466 0.000 2.518 57 H HA -0.018 4.534 4.556 -0.006 0.000 0.289 57 H C 1.910 177.047 175.328 -0.318 0.000 1.051 57 H CA 1.003 56.832 56.048 -0.365 0.000 1.280 57 H CB -0.820 28.938 29.762 -0.007 0.000 1.380 57 H HN 0.376 nan 8.280 nan 0.000 0.566 58 c N 0.609 118.735 118.600 -0.790 0.000 2.448 58 c HA 0.095 4.661 4.570 -0.006 0.000 0.280 58 c C 0.654 174.216 174.090 -0.880 0.000 1.398 58 c CA 0.082 55.824 56.329 -0.978 0.000 1.774 58 c CB -1.120 40.446 42.510 -1.573 0.000 1.888 58 c HN 0.346 nan 8.230 nan 0.000 0.519 59 F N 0.393 120.252 119.950 -0.152 0.000 2.639 59 F HA 0.569 5.092 4.527 -0.007 0.000 0.339 59 F C -1.540 174.244 175.800 -0.027 0.000 1.071 59 F CA -1.670 56.275 58.000 -0.093 0.000 0.994 59 F CB 0.164 39.023 39.000 -0.235 0.000 1.341 59 F HN -0.164 nan 8.300 nan 0.000 0.498 60 P HA 0.187 nan 4.420 nan 0.000 0.444 60 P C -0.616 176.788 177.300 0.174 0.000 1.263 60 P CA -0.080 63.131 63.100 0.185 0.000 1.798 60 P CB 1.202 32.974 31.700 0.119 0.000 1.666 61 K N 1.106 121.637 120.400 0.219 0.000 2.627 61 K HA 0.127 4.443 4.320 -0.006 0.000 0.269 61 K C 0.692 177.431 176.600 0.232 0.000 1.029 61 K CA 0.028 56.412 56.287 0.161 0.000 1.026 61 K CB 0.484 33.045 32.500 0.101 0.000 1.350 61 K HN -0.376 nan 8.250 nan 0.000 0.506 62 E N -0.388 119.874 120.200 0.102 0.000 3.820 62 E HA -0.301 4.045 4.350 -0.006 0.000 0.244 62 E C 0.591 177.208 176.600 0.029 0.000 0.698 62 E CA 2.228 58.661 56.400 0.056 0.000 0.976 62 E CB -0.844 28.872 29.700 0.027 0.000 1.529 62 E HN 0.562 nan 8.360 nan 0.000 0.419 63 D N -1.302 119.093 120.400 -0.008 0.000 2.363 63 D HA -0.008 4.629 4.640 -0.006 0.000 0.220 63 D C -0.039 176.057 176.300 -0.341 0.000 0.994 63 D CA 0.693 54.564 54.000 -0.215 0.000 0.890 63 D CB 0.039 40.607 40.800 -0.387 0.000 0.906 63 D HN 0.320 nan 8.370 nan 0.000 0.530 64 Y N -0.362 119.969 120.300 0.052 0.000 2.420 64 Y HA 0.517 5.063 4.550 -0.006 0.000 0.334 64 Y C 0.360 176.301 175.900 0.068 0.000 1.094 64 Y CA -0.831 57.316 58.100 0.079 0.000 1.126 64 Y CB 1.758 40.255 38.460 0.062 0.000 1.217 64 Y HN -0.335 nan 8.280 nan 0.000 0.462 65 I N 2.579 123.313 120.570 0.273 0.000 2.582 65 I HA 0.471 4.638 4.170 -0.006 0.000 0.292 65 I C -1.312 174.963 176.117 0.265 0.000 1.066 65 I CA -1.003 60.398 61.300 0.169 0.000 1.053 65 I CB 2.009 40.073 38.000 0.107 0.000 1.241 65 I HN 0.211 nan 8.210 nan 0.000 0.421 66 V N 6.177 126.183 119.914 0.154 0.000 2.448 66 V HA 0.416 4.533 4.120 -0.006 0.000 0.295 66 V C -1.008 175.205 176.094 0.198 0.000 1.025 66 V CA -0.679 61.758 62.300 0.229 0.000 0.859 66 V CB 1.608 33.513 31.823 0.136 0.000 0.988 66 V HN 0.428 nan 8.190 nan 0.000 0.431 67 Y N 4.425 124.935 120.300 0.351 0.000 2.420 67 Y HA 0.719 5.266 4.550 -0.006 0.000 0.334 67 Y C 0.128 176.209 175.900 0.303 0.000 1.094 67 Y CA -0.589 57.715 58.100 0.340 0.000 1.126 67 Y CB 1.730 40.384 38.460 0.323 0.000 1.217 67 Y HN 0.424 nan 8.280 nan 0.000 0.462 68 L N 0.695 122.209 121.223 0.484 0.000 2.303 68 L HA 0.627 4.964 4.340 -0.006 0.000 0.266 68 L C 0.825 177.887 176.870 0.320 0.000 1.011 68 L CA -0.934 54.108 54.840 0.338 0.000 0.818 68 L CB 1.858 44.081 42.059 0.274 0.000 1.326 68 L HN 0.884 nan 8.230 nan 0.000 0.435 69 G N 1.080 110.019 108.800 0.231 0.000 2.225 69 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.267 69 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.267 69 G C 0.080 175.093 174.900 0.188 0.000 1.024 69 G CA 0.620 45.825 45.100 0.176 0.000 0.784 69 G HN 0.621 nan 8.290 nan 0.000 0.507 70 R N -0.351 120.303 120.500 0.256 0.000 2.295 70 R HA 0.650 4.986 4.340 -0.006 0.000 0.324 70 R C 1.194 177.664 176.300 0.283 0.000 0.968 70 R CA 0.087 56.337 56.100 0.249 0.000 0.837 70 R CB 0.895 31.362 30.300 0.277 0.000 1.133 70 R HN 0.022 nan 8.270 nan 0.000 0.450 71 S N 3.189 119.006 115.700 0.194 0.000 2.503 71 S HA 0.248 4.714 4.470 -0.006 0.000 0.215 71 S C 0.195 174.973 174.600 0.295 0.000 1.003 71 S CA 0.078 58.370 58.200 0.153 0.000 0.910 71 S CB 0.230 63.460 63.200 0.050 0.000 0.790 71 S HN 0.537 nan 8.310 nan 0.000 0.514 72 R N 0.263 120.939 120.500 0.293 0.000 2.740 72 R HA 0.407 4.743 4.340 -0.006 0.000 0.282 72 R C 0.222 176.515 176.300 -0.012 0.000 0.969 72 R CA -0.620 55.607 56.100 0.213 0.000 0.918 72 R CB 1.216 31.547 30.300 0.053 0.000 1.175 72 R HN 0.012 nan 8.270 nan 0.000 0.464 73 L N 1.511 122.577 121.223 -0.262 0.000 2.056 73 L HA -0.014 4.322 4.340 -0.006 0.000 0.207 73 L C 0.631 177.376 176.870 -0.207 0.000 1.078 73 L CA 2.009 56.483 54.840 -0.609 0.000 0.749 73 L CB -0.003 41.700 42.059 -0.593 0.000 0.901 73 L HN 0.596 nan 8.230 nan 0.000 0.433 74 N N -1.130 117.486 118.700 -0.140 0.000 2.241 74 N HA 0.183 4.919 4.740 -0.006 0.000 0.238 74 N C -0.567 174.876 175.510 -0.112 0.000 1.244 74 N CA 0.638 53.625 53.050 -0.105 0.000 0.880 74 N CB 0.721 39.175 38.487 -0.056 0.000 1.179 74 N HN 0.397 nan 8.380 nan 0.000 0.513 75 S N -0.722 114.907 115.700 -0.119 0.000 2.651 75 S HA 0.492 4.958 4.470 -0.006 0.000 0.279 75 S C -0.833 173.703 174.600 -0.106 0.000 1.148 75 S CA -0.883 57.260 58.200 -0.097 0.000 0.837 75 S CB 1.859 65.022 63.200 -0.061 0.000 1.138 75 S HN -0.124 nan 8.310 nan 0.000 0.478 76 N N 1.030 119.684 118.700 -0.077 0.000 2.530 76 N HA 0.499 5.235 4.740 -0.006 0.000 0.277 76 N C -0.798 174.700 175.510 -0.020 0.000 1.168 76 N CA 0.044 53.059 53.050 -0.057 0.000 0.979 76 N CB 1.168 39.638 38.487 -0.027 0.000 1.141 76 N HN 0.696 nan 8.380 nan 0.000 0.459 77 T N 0.874 115.431 114.554 0.006 0.000 2.829 77 T HA 0.176 4.522 4.350 -0.006 0.000 0.280 77 T C 0.114 174.837 174.700 0.038 0.000 0.999 77 T CA -0.583 61.534 62.100 0.029 0.000 0.983 77 T CB 1.555 70.456 68.868 0.055 0.000 0.968 77 T HN 0.336 nan 8.240 nan 0.000 0.446 78 Q N 1.244 121.061 119.800 0.028 0.000 2.263 78 Q HA 0.333 4.670 4.340 -0.006 0.000 0.289 78 Q C 1.230 177.255 176.000 0.042 0.000 1.061 78 Q CA 1.413 57.234 55.803 0.029 0.000 0.927 78 Q CB -0.140 28.609 28.738 0.019 0.000 1.154 78 Q HN 1.081 nan 8.270 nan 0.000 0.378 79 G N 2.644 111.472 108.800 0.047 0.000 2.195 79 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.246 79 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.246 79 G C -0.094 174.858 174.900 0.086 0.000 0.984 79 G CA 0.318 45.453 45.100 0.057 0.000 0.633 79 G HN 0.800 nan 8.290 nan 0.000 0.525 80 E N 0.754 121.017 120.200 0.105 0.000 2.408 80 E HA 0.537 4.883 4.350 -0.006 0.000 0.259 80 E C 0.139 176.832 176.600 0.155 0.000 1.110 80 E CA -0.155 56.346 56.400 0.168 0.000 0.929 80 E CB 0.471 30.290 29.700 0.198 0.000 0.971 80 E HN 0.192 nan 8.360 nan 0.000 0.438 81 M N 1.827 121.547 119.600 0.201 0.000 2.446 81 M HA 0.324 4.800 4.480 -0.006 0.000 0.294 81 M C -0.718 175.494 176.300 -0.147 0.000 1.158 81 M CA -0.695 54.608 55.300 0.004 0.000 0.899 81 M CB 1.935 34.542 32.600 0.012 0.000 1.687 81 M HN 0.635 nan 8.290 nan 0.000 0.455 82 K N 1.994 122.064 120.400 -0.550 0.000 2.182 82 K HA 0.792 5.109 4.320 -0.006 0.000 0.262 82 K C -1.928 174.137 176.600 -0.892 0.000 0.957 82 K CA -0.209 55.646 56.287 -0.721 0.000 0.842 82 K CB 1.352 33.460 32.500 -0.655 0.000 1.099 82 K HN 0.511 nan 8.250 nan 0.000 0.438 83 F N 1.696 121.486 119.950 -0.266 0.000 2.578 83 F HA 0.300 4.824 4.527 -0.005 0.000 0.311 83 F C 0.142 175.861 175.800 -0.134 0.000 1.094 83 F CA -1.029 56.876 58.000 -0.158 0.000 0.923 83 F CB 1.754 40.683 39.000 -0.118 0.000 1.230 83 F HN 0.388 nan 8.300 nan 0.000 0.450 84 E N 1.083 121.316 120.200 0.056 0.000 2.345 84 E HA 0.360 4.706 4.350 -0.006 0.000 0.259 84 E C -0.707 175.912 176.600 0.032 0.000 1.117 84 E CA -0.525 55.893 56.400 0.031 0.000 0.913 84 E CB 1.700 31.398 29.700 -0.002 0.000 1.057 84 E HN 0.243 nan 8.360 nan 0.000 0.432 85 V N 1.973 121.895 119.914 0.014 0.000 2.348 85 V HA 0.032 4.148 4.120 -0.006 0.000 0.270 85 V C 1.496 177.549 176.094 -0.068 0.000 1.037 85 V CA -0.047 62.224 62.300 -0.048 0.000 0.872 85 V CB 0.963 32.755 31.823 -0.052 0.000 1.002 85 V HN 0.712 nan 8.190 nan 0.000 0.464 86 E N 4.281 124.408 120.200 -0.122 0.000 2.216 86 E HA -0.062 4.284 4.350 -0.006 0.000 0.192 86 E C 0.609 177.143 176.600 -0.110 0.000 0.988 86 E CA 0.517 56.847 56.400 -0.116 0.000 0.834 86 E CB 0.334 29.939 29.700 -0.159 0.000 0.772 86 E HN 0.675 nan 8.360 nan 0.000 0.479 87 N N -0.018 118.594 118.700 -0.146 0.000 2.455 87 N HA 0.157 4.893 4.740 -0.006 0.000 0.285 87 N C -2.262 173.193 175.510 -0.092 0.000 1.080 87 N CA -0.603 52.397 53.050 -0.085 0.000 0.932 87 N CB 1.607 40.069 38.487 -0.041 0.000 1.610 87 N HN 0.061 nan 8.380 nan 0.000 0.493 88 L N 5.011 126.182 121.223 -0.087 0.000 2.276 88 L HA 0.654 4.991 4.340 -0.006 0.000 0.286 88 L C -1.096 175.725 176.870 -0.081 0.000 1.024 88 L CA -0.358 54.377 54.840 -0.174 0.000 0.826 88 L CB 0.345 42.238 42.059 -0.277 0.000 1.211 88 L HN 0.522 nan 8.230 nan 0.000 0.422 89 I N 6.429 126.981 120.570 -0.030 0.000 2.330 89 I HA 0.343 4.510 4.170 -0.006 0.000 0.289 89 I C -0.475 175.707 176.117 0.109 0.000 1.001 89 I CA -0.438 60.893 61.300 0.053 0.000 1.193 89 I CB 1.054 39.087 38.000 0.054 0.000 1.345 89 I HN 0.451 nan 8.210 nan 0.000 0.461 90 L N 4.766 126.062 121.223 0.122 0.000 2.334 90 L HA 0.454 4.790 4.340 -0.006 0.000 0.270 90 L C 0.249 177.265 176.870 0.245 0.000 1.018 90 L CA -0.942 53.986 54.840 0.148 0.000 0.811 90 L CB 1.300 43.411 42.059 0.087 0.000 1.271 90 L HN 0.520 nan 8.230 nan 0.000 0.443 91 H N 2.551 121.663 119.070 0.070 0.000 2.819 91 H HA 0.030 4.583 4.556 -0.006 0.000 0.303 91 H C 0.517 175.926 175.328 0.135 0.000 1.058 91 H CA 0.044 56.096 56.048 0.007 0.000 1.471 91 H CB 1.339 30.874 29.762 -0.377 0.000 1.480 91 H HN 0.617 nan 8.280 nan 0.000 0.517 92 K N 3.083 123.615 120.400 0.220 0.000 2.362 92 K HA -0.080 4.236 4.320 -0.006 0.000 0.200 92 K C -0.059 176.720 176.600 0.298 0.000 1.046 92 K CA 1.345 57.774 56.287 0.237 0.000 0.952 92 K CB 0.412 33.018 32.500 0.176 0.000 0.753 92 K HN 0.349 nan 8.250 nan 0.000 0.466 93 D N 0.343 121.047 120.400 0.505 0.000 2.368 93 D HA -0.017 4.619 4.640 -0.006 0.000 0.218 93 D C -0.474 175.936 176.300 0.184 0.000 1.112 93 D CA -0.253 53.939 54.000 0.319 0.000 0.834 93 D CB -0.156 40.837 40.800 0.322 0.000 0.953 93 D HN 0.229 nan 8.370 nan 0.000 0.505 94 Y N 2.768 123.146 120.300 0.131 0.000 2.712 94 Y HA 0.106 4.652 4.550 -0.006 0.000 0.333 94 Y C 0.419 176.348 175.900 0.048 0.000 1.225 94 Y CA -0.132 57.996 58.100 0.046 0.000 1.499 94 Y CB 0.427 38.928 38.460 0.069 0.000 1.288 94 Y HN -0.102 nan 8.280 nan 0.000 0.575 95 S N 4.145 119.312 115.700 -0.888 0.000 2.596 95 S HA 0.945 5.411 4.470 -0.006 0.000 0.270 95 S C -1.356 172.730 174.600 -0.857 0.000 1.155 95 S CA -0.506 57.244 58.200 -0.749 0.000 0.827 95 S CB 1.306 64.322 63.200 -0.307 0.000 1.130 95 S HN 1.338 nan 8.310 nan 0.000 0.467 96 A N 0.767 123.230 122.820 -0.595 0.000 2.527 96 A HA 0.776 5.093 4.320 -0.006 0.000 0.293 96 A C 0.652 177.994 177.584 -0.405 0.000 1.117 96 A CA -0.890 50.759 52.037 -0.647 0.000 0.723 96 A CB 0.350 18.886 19.000 -0.774 0.000 1.313 96 A HN 1.032 nan 8.150 nan 0.000 0.411 97 L N 0.735 121.771 121.223 -0.311 0.000 2.166 97 L HA -0.263 4.074 4.340 -0.006 0.000 0.228 97 L C 1.879 178.174 176.870 -0.960 0.000 1.101 97 L CA 2.757 57.356 54.840 -0.402 0.000 0.821 97 L CB -1.155 40.741 42.059 -0.271 0.000 0.908 97 L HN 0.881 nan 8.230 nan 0.000 0.447 98 A N -1.194 120.822 122.820 -1.341 0.000 2.401 98 A HA 0.282 4.598 4.320 -0.006 0.000 0.259 98 A C -0.193 176.579 177.584 -1.352 0.000 1.103 98 A CA -0.206 50.584 52.037 -2.078 0.000 0.789 98 A CB -0.189 17.985 19.000 -1.377 0.000 1.035 98 A HN 0.401 nan 8.150 nan 0.000 0.491 99 H N 1.892 120.155 119.070 -1.345 0.000 2.459 99 H HA 0.332 4.885 4.556 -0.006 0.000 0.332 99 H C -0.713 174.275 175.328 -0.567 0.000 1.094 99 H CA -0.455 55.212 56.048 -0.636 0.000 1.224 99 H CB 1.075 30.743 29.762 -0.156 0.000 1.449 99 H HN 0.735 nan 8.280 nan 0.000 0.484 100 H N 2.318 121.258 119.070 -0.217 0.000 2.472 100 H HA 0.069 4.622 4.556 -0.006 0.000 0.338 100 H C 0.414 175.686 175.328 -0.093 0.000 1.133 100 H CA -0.657 55.319 56.048 -0.119 0.000 1.216 100 H CB 1.259 30.913 29.762 -0.179 0.000 1.497 100 H HN 0.710 nan 8.280 nan 0.000 0.500 101 N N 1.916 120.651 118.700 0.058 0.000 2.705 101 N HA -0.207 4.529 4.740 -0.006 0.000 0.255 101 N C -0.591 174.794 175.510 -0.209 0.000 1.008 101 N CA 0.649 53.569 53.050 -0.216 0.000 0.742 101 N CB -0.826 37.305 38.487 -0.594 0.000 0.906 101 N HN 0.624 nan 8.380 nan 0.000 0.541 102 D N 1.178 121.517 120.400 -0.102 0.000 2.563 102 D HA 0.473 5.109 4.640 -0.006 0.000 0.222 102 D C -0.110 176.079 176.300 -0.185 0.000 1.145 102 D CA -0.073 53.961 54.000 0.056 0.000 1.001 102 D CB -0.134 40.806 40.800 0.232 0.000 1.049 102 D HN 0.470 nan 8.370 nan 0.000 0.515 103 I N 1.066 121.461 120.570 -0.291 0.000 2.722 103 I HA 0.637 4.803 4.170 -0.006 0.000 0.292 103 I C -1.804 174.183 176.117 -0.215 0.000 1.267 103 I CA -0.520 60.563 61.300 -0.361 0.000 1.036 103 I CB 1.655 39.206 38.000 -0.748 0.000 1.281 103 I HN 0.260 nan 8.210 nan 0.000 0.423 104 A N 7.151 129.981 122.820 0.017 0.000 2.556 104 A HA 0.881 5.197 4.320 -0.006 0.000 0.294 104 A C -2.117 175.606 177.584 0.231 0.000 1.091 104 A CA -0.564 51.580 52.037 0.179 0.000 0.704 104 A CB 1.949 21.027 19.000 0.129 0.000 1.300 104 A HN 0.617 nan 8.150 nan 0.000 0.406 105 L N 0.749 122.101 121.223 0.215 0.000 2.385 105 L HA 0.568 4.904 4.340 -0.006 0.000 0.273 105 L C -1.540 175.406 176.870 0.127 0.000 0.990 105 L CA -0.644 54.318 54.840 0.203 0.000 0.821 105 L CB 1.913 44.062 42.059 0.149 0.000 1.279 105 L HN 0.558 nan 8.230 nan 0.000 0.412 106 L N 4.081 125.361 121.223 0.094 0.000 2.316 106 L HA 0.403 4.740 4.340 -0.006 0.000 0.280 106 L C -0.027 176.739 176.870 -0.173 0.000 1.006 106 L CA -0.165 54.618 54.840 -0.096 0.000 0.836 106 L CB 1.427 43.355 42.059 -0.218 0.000 1.221 106 L HN 0.388 nan 8.230 nan 0.000 0.418 107 K N 5.079 125.206 120.400 -0.454 0.000 2.312 107 K HA 0.467 4.784 4.320 -0.006 0.000 0.287 107 K C -0.394 175.889 176.600 -0.529 0.000 1.062 107 K CA -0.375 55.318 56.287 -0.990 0.000 0.934 107 K CB 0.544 32.268 32.500 -1.293 0.000 1.027 107 K HN 0.687 nan 8.250 nan 0.000 0.478 108 I N 1.896 122.176 120.570 -0.483 0.000 2.498 108 I HA 0.606 4.772 4.170 -0.006 0.000 0.301 108 I C -0.456 175.562 176.117 -0.165 0.000 0.984 108 I CA -0.956 60.176 61.300 -0.280 0.000 1.204 108 I CB 1.601 39.362 38.000 -0.397 0.000 1.362 108 I HN 0.688 nan 8.210 nan 0.000 0.471 109 R N 2.661 123.194 120.500 0.055 0.000 2.747 109 R HA 0.554 4.891 4.340 -0.006 0.000 0.272 109 R C -1.006 175.409 176.300 0.193 0.000 1.032 109 R CA -1.109 55.077 56.100 0.143 0.000 0.896 109 R CB 0.798 31.095 30.300 -0.005 0.000 1.253 109 R HN 0.686 nan 8.270 nan 0.000 0.461 110 R N -0.048 120.466 120.500 0.023 0.000 2.342 110 R HA -0.236 4.100 4.340 -0.006 0.000 0.302 110 R C -0.203 176.169 176.300 0.120 0.000 0.963 110 R CA 1.160 57.291 56.100 0.050 0.000 0.995 110 R CB -0.507 29.821 30.300 0.047 0.000 0.789 110 R HN 0.615 nan 8.270 nan 0.000 0.420 111 c N 0.606 119.256 118.600 0.083 0.000 2.590 111 c HA 0.529 5.096 4.570 -0.006 0.000 0.354 111 c C 1.099 175.292 174.090 0.172 0.000 1.622 111 c CA -0.328 56.038 56.329 0.061 0.000 2.050 111 c CB 0.553 43.035 42.510 -0.048 0.000 1.960 111 c HN 0.842 nan 8.230 nan 0.000 0.550 112 A N 0.669 123.486 122.820 -0.006 0.000 2.462 112 A HA 0.419 4.735 4.320 -0.006 0.000 0.243 112 A C -0.192 177.459 177.584 0.112 0.000 1.076 112 A CA 0.283 52.373 52.037 0.087 0.000 0.773 112 A CB 0.038 18.960 19.000 -0.130 0.000 1.010 112 A HN 0.789 nan 8.150 nan 0.000 0.493 113 Q N 2.436 122.329 119.800 0.156 0.000 2.340 113 Q HA 0.532 4.869 4.340 -0.006 0.000 0.259 113 Q C -2.620 173.438 176.000 0.097 0.000 0.964 113 Q CA -1.738 54.127 55.803 0.103 0.000 0.900 113 Q CB 0.947 29.742 28.738 0.094 0.000 1.228 113 Q HN 0.495 nan 8.270 nan 0.000 0.449 114 P HA 0.256 nan 4.420 nan 0.000 0.272 114 P C -1.201 176.142 177.300 0.073 0.000 1.223 114 P CA -0.080 63.068 63.100 0.079 0.000 0.784 114 P CB 1.150 32.894 31.700 0.073 0.000 0.923 115 S N 0.196 115.940 115.700 0.073 0.000 2.757 115 S HA 0.395 4.862 4.470 -0.006 0.000 0.285 115 S C 0.844 175.478 174.600 0.057 0.000 1.196 115 S CA -0.916 57.321 58.200 0.062 0.000 0.856 115 S CB 1.241 64.480 63.200 0.064 0.000 1.212 115 S HN 0.313 nan 8.310 nan 0.000 0.516 116 R N 0.293 120.820 120.500 0.046 0.000 2.159 116 R HA -0.061 4.275 4.340 -0.006 0.000 0.237 116 R C 1.556 177.874 176.300 0.030 0.000 1.131 116 R CA 2.122 58.244 56.100 0.037 0.000 0.982 116 R CB -0.660 29.656 30.300 0.027 0.000 0.868 116 R HN 0.862 nan 8.270 nan 0.000 0.453 117 T N -2.951 111.626 114.554 0.038 0.000 3.054 117 T HA 0.332 4.678 4.350 -0.006 0.000 0.255 117 T C 0.627 175.354 174.700 0.046 0.000 1.035 117 T CA -0.297 61.820 62.100 0.028 0.000 0.941 117 T CB 0.299 69.190 68.868 0.039 0.000 1.026 117 T HN 0.003 nan 8.240 nan 0.000 0.533 118 I N 1.979 122.591 120.570 0.070 0.000 2.497 118 I HA 0.464 4.631 4.170 -0.006 0.000 0.284 118 I C -1.142 175.038 176.117 0.105 0.000 1.060 118 I CA -0.708 60.649 61.300 0.095 0.000 1.071 118 I CB 1.701 39.774 38.000 0.121 0.000 1.216 118 I HN 0.037 nan 8.210 nan 0.000 0.442 119 Q N 3.366 123.250 119.800 0.140 0.000 2.379 119 Q HA 0.404 4.740 4.340 -0.006 0.000 0.278 119 Q C -0.434 175.719 176.000 0.255 0.000 1.068 119 Q CA -0.670 55.244 55.803 0.186 0.000 0.816 119 Q CB 2.930 31.799 28.738 0.217 0.000 1.387 119 Q HN 0.761 nan 8.270 nan 0.000 0.413 120 T N -1.419 113.251 114.554 0.193 0.000 2.899 120 T HA 0.607 4.953 4.350 -0.006 0.000 0.295 120 T C 0.209 175.004 174.700 0.158 0.000 1.033 120 T CA -0.513 61.689 62.100 0.171 0.000 1.084 120 T CB 0.640 69.565 68.868 0.096 0.000 0.979 120 T HN 0.457 nan 8.240 nan 0.000 0.532 121 I N 1.352 121.949 120.570 0.046 0.000 2.441 121 I HA 0.452 4.618 4.170 -0.006 0.000 0.295 121 I C 0.002 176.028 176.117 -0.151 0.000 0.994 121 I CA -0.227 60.935 61.300 -0.229 0.000 1.144 121 I CB 2.014 39.624 38.000 -0.651 0.000 1.314 121 I HN 0.834 nan 8.210 nan 0.000 0.445 122 S N 6.636 122.235 115.700 -0.167 0.000 2.576 122 S HA 0.451 4.918 4.470 -0.006 0.000 0.276 122 S C -0.071 174.471 174.600 -0.097 0.000 1.339 122 S CA -0.532 57.608 58.200 -0.100 0.000 1.039 122 S CB 0.410 63.559 63.200 -0.086 0.000 0.902 122 S HN 0.471 nan 8.310 nan 0.000 0.516 123 L N 3.974 125.165 121.223 -0.054 0.000 2.453 123 L HA 0.359 4.696 4.340 -0.006 0.000 0.261 123 L C -1.699 175.150 176.870 -0.034 0.000 1.179 123 L CA -1.803 53.016 54.840 -0.035 0.000 0.813 123 L CB 0.106 42.157 42.059 -0.014 0.000 1.110 123 L HN 0.412 nan 8.230 nan 0.000 0.466 124 P HA 0.140 nan 4.420 nan 0.000 0.276 124 P C -0.918 176.371 177.300 -0.019 0.000 1.261 124 P CA -0.546 62.546 63.100 -0.013 0.000 0.800 124 P CB 0.998 32.705 31.700 0.012 0.000 1.066 125 S N 0.323 116.011 115.700 -0.020 0.000 2.645 125 S HA 0.373 4.839 4.470 -0.006 0.000 0.266 125 S C 0.534 175.095 174.600 -0.065 0.000 1.258 125 S CA -0.825 57.353 58.200 -0.036 0.000 0.990 125 S CB 0.145 63.332 63.200 -0.022 0.000 0.967 125 S HN 0.490 nan 8.310 nan 0.000 0.556 126 M N 2.413 121.937 119.600 -0.127 0.000 2.327 126 M HA 0.090 4.566 4.480 -0.006 0.000 0.353 126 M C -0.890 175.272 176.300 -0.230 0.000 1.539 126 M CA 0.518 55.620 55.300 -0.330 0.000 1.039 126 M CB -0.853 31.519 32.600 -0.380 0.000 1.967 126 M HN 0.740 nan 8.290 nan 0.000 0.459 127 Y N 0.909 121.192 120.300 -0.029 0.000 3.875 127 Y HA -0.304 4.242 4.550 -0.006 0.000 0.216 127 Y C 0.006 175.944 175.900 0.063 0.000 1.148 127 Y CA 0.535 58.636 58.100 0.001 0.000 1.629 127 Y CB -2.743 35.641 38.460 -0.126 0.000 1.506 127 Y HN 0.723 nan 8.280 nan 0.000 0.629 128 N N 2.198 120.976 118.700 0.129 0.000 2.500 128 N HA 0.235 4.972 4.740 -0.006 0.000 0.236 128 N C -1.120 174.446 175.510 0.093 0.000 1.022 128 N CA -0.272 52.836 53.050 0.096 0.000 0.935 128 N CB 0.522 39.037 38.487 0.046 0.000 1.147 128 N HN 0.155 nan 8.380 nan 0.000 0.512 129 D N 2.596 123.060 120.400 0.107 0.000 2.433 129 D HA 0.444 5.080 4.640 -0.006 0.000 0.236 129 D C -2.196 174.137 176.300 0.055 0.000 1.026 129 D CA -1.156 52.896 54.000 0.088 0.000 0.884 129 D CB 1.541 42.417 40.800 0.127 0.000 1.384 129 D HN 0.331 nan 8.370 nan 0.000 0.477 130 P HA 0.096 nan 4.420 nan 0.000 0.271 130 P C -0.256 177.051 177.300 0.011 0.000 1.233 130 P CA -0.254 62.848 63.100 0.003 0.000 0.789 130 P CB 0.644 32.335 31.700 -0.015 0.000 0.951 131 Q N 0.336 120.114 119.800 -0.036 0.000 2.394 131 Q HA 0.228 4.564 4.340 -0.006 0.000 0.248 131 Q C 0.034 175.991 176.000 -0.072 0.000 0.992 131 Q CA -0.421 55.330 55.803 -0.087 0.000 0.888 131 Q CB 0.134 28.751 28.738 -0.202 0.000 1.257 131 Q HN 0.421 nan 8.270 nan 0.000 0.462 132 F N -0.695 119.260 119.950 0.009 0.000 2.595 132 F HA 0.348 4.871 4.527 -0.006 0.000 0.359 132 F C 1.243 177.034 175.800 -0.014 0.000 1.147 132 F CA 0.362 58.361 58.000 -0.002 0.000 1.341 132 F CB 0.071 39.075 39.000 0.008 0.000 1.104 132 F HN 0.745 nan 8.300 nan 0.000 0.603 133 G N 1.392 110.299 108.800 0.179 0.000 2.217 133 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.246 133 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.246 133 G C 0.289 175.177 174.900 -0.019 0.000 0.990 133 G CA 0.002 45.134 45.100 0.054 0.000 0.627 133 G HN 0.980 nan 8.290 nan 0.000 0.522 134 T N 2.059 116.594 114.554 -0.031 0.000 2.930 134 T HA 0.460 4.806 4.350 -0.006 0.000 0.306 134 T C 0.631 175.305 174.700 -0.044 0.000 1.045 134 T CA 0.803 62.877 62.100 -0.044 0.000 1.134 134 T CB 1.277 70.119 68.868 -0.043 0.000 0.961 134 T HN 0.303 nan 8.240 nan 0.000 0.545 135 S N 1.909 117.580 115.700 -0.048 0.000 2.489 135 S HA 0.456 4.922 4.470 -0.006 0.000 0.277 135 S C -0.035 174.531 174.600 -0.057 0.000 1.230 135 S CA -0.792 57.376 58.200 -0.053 0.000 1.053 135 S CB 0.087 63.260 63.200 -0.047 0.000 0.955 135 S HN 0.780 nan 8.310 nan 0.000 0.488 136 c N 2.228 120.785 118.600 -0.073 0.000 2.971 136 c HA 0.680 5.246 4.570 -0.006 0.000 0.310 136 c C -0.139 173.910 174.090 -0.068 0.000 1.285 136 c CA -1.113 55.171 56.329 -0.076 0.000 1.593 136 c CB 1.438 43.877 42.510 -0.117 0.000 2.076 136 c HN 0.951 nan 8.230 nan 0.000 0.472 137 E N 1.352 121.529 120.200 -0.039 0.000 2.207 137 E HA 0.802 5.149 4.350 -0.006 0.000 0.270 137 E C -1.136 175.466 176.600 0.003 0.000 0.927 137 E CA -0.514 55.879 56.400 -0.011 0.000 0.799 137 E CB 1.431 31.150 29.700 0.032 0.000 1.172 137 E HN 0.721 nan 8.360 nan 0.000 0.404 138 I N -1.071 119.503 120.570 0.005 0.000 2.740 138 I HA 0.641 4.808 4.170 -0.006 0.000 0.303 138 I C -0.857 175.261 176.117 0.001 0.000 1.044 138 I CA -0.803 60.524 61.300 0.046 0.000 1.064 138 I CB 2.421 40.475 38.000 0.090 0.000 1.249 138 I HN 0.413 nan 8.210 nan 0.000 0.433 139 T N 2.609 117.164 114.554 0.001 0.000 2.893 139 T HA 0.850 5.197 4.350 -0.006 0.000 0.293 139 T C -0.226 174.308 174.700 -0.277 0.000 1.027 139 T CA -0.721 61.254 62.100 -0.208 0.000 0.988 139 T CB 1.864 70.561 68.868 -0.285 0.000 1.043 139 T HN 1.231 nan 8.240 nan 0.000 0.461 140 G N 0.284 108.784 108.800 -0.501 0.000 2.368 140 G HA2 0.465 4.422 3.960 -0.006 0.000 0.293 140 G HA3 0.465 4.422 3.960 -0.006 0.000 0.293 140 G C -1.233 173.404 174.900 -0.438 0.000 1.467 140 G CA -0.725 44.149 45.100 -0.377 0.000 0.804 140 G HN 0.509 nan 8.290 nan 0.000 0.535 141 F N 1.500 121.325 119.950 -0.208 0.000 2.639 141 F HA 0.386 4.910 4.527 -0.006 0.000 0.300 141 F C 1.774 177.343 175.800 -0.385 0.000 1.109 141 F CA 0.020 57.812 58.000 -0.346 0.000 1.335 141 F CB 0.622 39.191 39.000 -0.718 0.000 1.014 141 F HN 0.626 nan 8.300 nan 0.000 0.537 142 G N 0.395 109.134 108.800 -0.102 0.000 2.684 142 G HA2 0.109 4.066 3.960 -0.006 0.000 0.255 142 G HA3 0.109 4.066 3.960 -0.006 0.000 0.255 142 G C 0.006 174.975 174.900 0.115 0.000 1.219 142 G CA -0.675 44.376 45.100 -0.082 0.000 0.901 142 G HN 0.118 nan 8.290 nan 0.000 0.548 143 K N -0.078 120.474 120.400 0.254 0.000 2.485 143 K HA 0.006 4.322 4.320 -0.006 0.000 0.277 143 K C 1.026 177.690 176.600 0.106 0.000 0.990 143 K CA 0.401 56.823 56.287 0.225 0.000 0.994 143 K CB 0.908 33.526 32.500 0.196 0.000 0.906 143 K HN 0.607 nan 8.250 nan 0.000 0.488 144 E N 1.446 121.693 120.200 0.079 0.000 2.340 144 E HA -0.035 4.312 4.350 -0.006 0.000 0.194 144 E C -0.434 176.181 176.600 0.024 0.000 0.996 144 E CA 0.478 56.893 56.400 0.025 0.000 0.869 144 E CB 0.228 29.939 29.700 0.019 0.000 0.835 144 E HN 0.511 nan 8.360 nan 0.000 0.493 145 N N -1.123 117.602 118.700 0.042 0.000 2.277 145 N HA 0.114 4.851 4.740 -0.006 0.000 0.286 145 N C -0.169 175.374 175.510 0.055 0.000 1.140 145 N CA -0.314 52.760 53.050 0.041 0.000 0.799 145 N CB 1.972 40.480 38.487 0.035 0.000 1.596 145 N HN -0.245 nan 8.380 nan 0.000 0.473 146 S N -0.788 114.944 115.700 0.054 0.000 2.419 146 S HA -0.171 4.295 4.470 -0.006 0.000 0.233 146 S C 1.699 176.338 174.600 0.064 0.000 1.016 146 S CA 1.592 59.829 58.200 0.061 0.000 0.974 146 S CB -0.524 62.708 63.200 0.053 0.000 0.786 146 S HN 0.850 nan 8.310 nan 0.000 0.492 147 T N -0.398 114.192 114.554 0.060 0.000 3.085 147 T HA 0.053 4.399 4.350 -0.006 0.000 0.263 147 T C 0.166 174.923 174.700 0.096 0.000 1.127 147 T CA 0.012 62.156 62.100 0.073 0.000 1.103 147 T CB -0.337 68.569 68.868 0.063 0.000 0.921 147 T HN 0.084 nan 8.240 nan 0.000 0.510 148 D N 1.840 122.280 120.400 0.066 0.000 2.399 148 D HA 0.142 4.778 4.640 -0.006 0.000 0.241 148 D C 0.546 176.875 176.300 0.047 0.000 1.133 148 D CA -0.140 53.871 54.000 0.018 0.000 0.890 148 D CB 0.581 41.373 40.800 -0.014 0.000 1.201 148 D HN 0.593 nan 8.370 nan 0.000 0.432 149 Y N -0.503 119.779 120.300 -0.029 0.000 2.453 149 Y HA 0.402 4.948 4.550 -0.006 0.000 0.247 149 Y C -0.153 175.661 175.900 -0.143 0.000 1.124 149 Y CA -0.536 57.521 58.100 -0.071 0.000 1.243 149 Y CB 0.199 38.630 38.460 -0.047 0.000 1.213 149 Y HN 0.083 nan 8.280 nan 0.000 0.523 150 L N 0.868 121.749 121.223 -0.571 0.000 2.333 150 L HA 0.427 4.763 4.340 -0.006 0.000 0.269 150 L C -0.887 175.834 176.870 -0.247 0.000 1.010 150 L CA -1.442 53.145 54.840 -0.422 0.000 0.818 150 L CB 1.173 42.981 42.059 -0.418 0.000 1.306 150 L HN -0.091 nan 8.230 nan 0.000 0.430 151 Y N 1.595 121.868 120.300 -0.045 0.000 2.326 151 Y HA 0.216 4.762 4.550 -0.007 0.000 0.333 151 Y C -1.686 174.209 175.900 -0.008 0.000 1.240 151 Y CA -2.511 55.581 58.100 -0.013 0.000 1.365 151 Y CB -0.445 38.000 38.460 -0.025 0.000 1.289 151 Y HN 0.330 nan 8.280 nan 0.000 0.548 152 P HA 0.004 nan 4.420 nan 0.000 0.270 152 P C 0.205 177.612 177.300 0.179 0.000 1.223 152 P CA -0.082 63.141 63.100 0.205 0.000 0.785 152 P CB 1.141 33.028 31.700 0.311 0.000 0.923 153 E N -0.266 119.993 120.200 0.099 0.000 2.299 153 E HA -0.064 4.283 4.350 -0.006 0.000 0.193 153 E C 0.634 177.325 176.600 0.151 0.000 0.998 153 E CA 0.874 57.303 56.400 0.047 0.000 0.851 153 E CB 0.264 29.949 29.700 -0.026 0.000 0.795 153 E HN 0.459 nan 8.360 nan 0.000 0.492 154 Q N 0.633 120.527 119.800 0.156 0.000 2.316 154 Q HA 0.281 4.617 4.340 -0.006 0.000 0.264 154 Q C -0.895 175.235 176.000 0.217 0.000 0.987 154 Q CA -0.679 55.217 55.803 0.155 0.000 0.852 154 Q CB 1.269 29.900 28.738 -0.179 0.000 1.287 154 Q HN -0.036 nan 8.270 nan 0.000 0.448 155 L N 3.206 124.370 121.223 -0.098 0.000 2.543 155 L HA 0.103 4.440 4.340 -0.006 0.000 0.285 155 L C -0.786 175.918 176.870 -0.276 0.000 1.236 155 L CA 1.325 55.746 54.840 -0.698 0.000 0.871 155 L CB 0.221 41.779 42.059 -0.835 0.000 1.121 155 L HN 0.680 nan 8.230 nan 0.000 0.501 156 K N 5.057 125.231 120.400 -0.378 0.000 2.350 156 K HA 0.771 5.087 4.320 -0.006 0.000 0.241 156 K C -1.015 175.405 176.600 -0.300 0.000 0.994 156 K CA -0.864 55.257 56.287 -0.277 0.000 0.839 156 K CB 2.080 34.407 32.500 -0.287 0.000 1.244 156 K HN 0.673 nan 8.250 nan 0.000 0.443 157 M N -1.514 117.950 119.600 -0.226 0.000 2.575 157 M HA 0.596 5.073 4.480 -0.006 0.000 0.284 157 M C -0.597 175.622 176.300 -0.135 0.000 1.253 157 M CA -0.684 54.514 55.300 -0.171 0.000 0.861 157 M CB 2.332 34.848 32.600 -0.141 0.000 1.733 157 M HN 0.486 nan 8.290 nan 0.000 0.462 158 T N 0.004 114.503 114.554 -0.093 0.000 2.731 158 T HA 0.778 5.124 4.350 -0.006 0.000 0.300 158 T C -1.922 172.745 174.700 -0.055 0.000 1.283 158 T CA -0.565 61.489 62.100 -0.077 0.000 1.005 158 T CB 2.001 70.822 68.868 -0.078 0.000 1.420 158 T HN 0.652 nan 8.240 nan 0.000 0.503 159 V N 2.614 122.495 119.914 -0.056 0.000 2.540 159 V HA 0.781 4.897 4.120 -0.006 0.000 0.302 159 V C -0.168 175.886 176.094 -0.066 0.000 1.035 159 V CA -0.504 61.763 62.300 -0.055 0.000 0.873 159 V CB 1.385 33.178 31.823 -0.050 0.000 0.992 159 V HN 0.846 nan 8.190 nan 0.000 0.428 160 V N 2.177 122.046 119.914 -0.075 0.000 3.102 160 V HA 0.720 4.837 4.120 -0.006 0.000 0.312 160 V C -0.739 175.296 176.094 -0.097 0.000 1.135 160 V CA -1.160 61.086 62.300 -0.091 0.000 1.022 160 V CB 2.238 34.017 31.823 -0.073 0.000 1.056 160 V HN 0.745 nan 8.190 nan 0.000 0.436 161 K N 1.664 122.002 120.400 -0.102 0.000 2.164 161 K HA 0.618 4.934 4.320 -0.006 0.000 0.258 161 K C -1.312 175.253 176.600 -0.057 0.000 0.951 161 K CA -0.915 55.327 56.287 -0.075 0.000 0.844 161 K CB 1.864 34.325 32.500 -0.066 0.000 1.099 161 K HN 0.454 nan 8.250 nan 0.000 0.435 162 L N 3.151 124.357 121.223 -0.028 0.000 2.453 162 L HA 0.188 4.524 4.340 -0.006 0.000 0.272 162 L C 0.090 177.000 176.870 0.067 0.000 1.182 162 L CA 0.537 55.380 54.840 0.006 0.000 0.858 162 L CB -0.010 42.068 42.059 0.033 0.000 1.120 162 L HN 0.494 nan 8.230 nan 0.000 0.474 163 I N 1.872 122.464 120.570 0.037 0.000 2.441 163 I HA 0.258 4.424 4.170 -0.006 0.000 0.295 163 I C 0.368 176.447 176.117 -0.064 0.000 0.994 163 I CA -0.567 60.737 61.300 0.007 0.000 1.144 163 I CB 1.896 39.913 38.000 0.027 0.000 1.314 163 I HN 0.745 nan 8.210 nan 0.000 0.445 164 S N 3.274 118.827 115.700 -0.245 0.000 2.576 164 S HA 0.028 4.494 4.470 -0.006 0.000 0.272 164 S C 0.982 175.466 174.600 -0.194 0.000 1.352 164 S CA 0.001 58.002 58.200 -0.332 0.000 1.021 164 S CB 0.581 63.232 63.200 -0.915 0.000 0.887 164 S HN 0.621 nan 8.310 nan 0.000 0.542 165 H N 0.984 119.988 119.070 -0.110 0.000 2.387 165 H HA 0.010 4.562 4.556 -0.006 0.000 0.299 165 H C 2.392 177.653 175.328 -0.112 0.000 1.090 165 H CA 1.970 57.980 56.048 -0.064 0.000 1.332 165 H CB -0.012 29.739 29.762 -0.019 0.000 1.386 165 H HN 0.493 nan 8.280 nan 0.000 0.516 166 R N 0.935 121.400 120.500 -0.059 0.000 2.081 166 R HA -0.162 4.175 4.340 -0.006 0.000 0.235 166 R C 2.089 178.254 176.300 -0.224 0.000 1.131 166 R CA 1.739 57.766 56.100 -0.121 0.000 0.960 166 R CB -0.139 30.079 30.300 -0.138 0.000 0.856 166 R HN 0.522 nan 8.270 nan 0.000 0.436 167 E N -0.623 119.389 120.200 -0.313 0.000 2.047 167 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 167 E C 2.001 178.222 176.600 -0.631 0.000 0.987 167 E CA 1.238 57.358 56.400 -0.467 0.000 0.799 167 E CB -0.183 29.279 29.700 -0.397 0.000 0.752 167 E HN 0.317 nan 8.360 nan 0.000 0.449 168 c N 1.090 119.495 118.600 -0.326 0.000 2.432 168 c HA -0.019 4.548 4.570 -0.006 0.000 0.280 168 c C 1.141 175.199 174.090 -0.052 0.000 1.353 168 c CA 0.356 56.613 56.329 -0.120 0.000 1.766 168 c CB -0.771 41.726 42.510 -0.023 0.000 1.924 168 c HN 0.382 nan 8.230 nan 0.000 0.509 169 Q N 0.890 120.636 119.800 -0.090 0.000 2.844 169 Q HA 0.089 4.426 4.340 -0.006 0.000 0.235 169 Q C 1.086 177.035 176.000 -0.085 0.000 1.336 169 Q CA -0.153 55.645 55.803 -0.008 0.000 1.026 169 Q CB -0.057 28.706 28.738 0.042 0.000 1.513 169 Q HN 0.804 nan 8.270 nan 0.000 0.577 170 H N -0.557 118.557 119.070 0.074 0.000 2.655 170 H HA -0.351 4.202 4.556 -0.006 0.000 0.273 170 H C -0.226 175.124 175.328 0.038 0.000 1.019 170 H CA 1.518 57.596 56.048 0.050 0.000 0.968 170 H CB -0.771 29.014 29.762 0.039 0.000 1.280 170 H HN 0.519 nan 8.280 nan 0.000 0.472 171 Y N 0.276 120.304 120.300 -0.453 0.000 2.788 171 Y HA 0.076 4.623 4.550 -0.006 0.000 0.224 171 Y C 1.912 177.536 175.900 -0.461 0.000 0.961 171 Y CA 1.147 58.953 58.100 -0.490 0.000 1.023 171 Y CB -0.596 37.608 38.460 -0.427 0.000 1.053 171 Y HN 0.080 nan 8.280 nan 0.000 0.465 172 Y N -0.416 119.996 120.300 0.187 0.000 2.527 172 Y HA 0.385 4.931 4.550 -0.006 0.000 0.247 172 Y C 1.243 177.223 175.900 0.133 0.000 1.138 172 Y CA -0.312 57.897 58.100 0.180 0.000 1.228 172 Y CB 0.247 38.875 38.460 0.281 0.000 1.252 172 Y HN 0.476 nan 8.280 nan 0.000 0.531 173 G N 0.699 109.606 108.800 0.179 0.000 2.614 173 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.303 173 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.303 173 G C 1.280 176.268 174.900 0.146 0.000 1.270 173 G CA 0.687 45.858 45.100 0.118 0.000 0.988 173 G HN 0.246 nan 8.290 nan 0.000 0.551 174 S N 0.957 116.729 115.700 0.120 0.000 2.607 174 S HA 0.091 4.558 4.470 -0.006 0.000 0.224 174 S C 1.838 176.528 174.600 0.149 0.000 0.969 174 S CA 1.389 59.661 58.200 0.120 0.000 0.927 174 S CB -0.041 63.206 63.200 0.079 0.000 0.772 174 S HN 0.579 nan 8.310 nan 0.000 0.533 175 E N 0.919 121.224 120.200 0.174 0.000 2.160 175 E HA -0.078 4.268 4.350 -0.006 0.000 0.195 175 E C 0.141 176.890 176.600 0.247 0.000 0.991 175 E CA 0.633 57.128 56.400 0.158 0.000 0.810 175 E CB -0.007 29.768 29.700 0.125 0.000 0.742 175 E HN 0.226 nan 8.360 nan 0.000 0.466 176 V N 2.422 122.533 119.914 0.329 0.000 2.488 176 V HA 0.048 4.164 4.120 -0.006 0.000 0.277 176 V C 0.634 176.897 176.094 0.282 0.000 1.046 176 V CA 0.042 62.537 62.300 0.324 0.000 0.986 176 V CB 1.003 32.975 31.823 0.248 0.000 0.989 176 V HN 0.265 nan 8.190 nan 0.000 0.475 177 T N 0.592 115.320 114.554 0.291 0.000 2.870 177 T HA 0.270 4.617 4.350 -0.006 0.000 0.277 177 T C 1.260 176.123 174.700 0.272 0.000 1.000 177 T CA 0.187 62.437 62.100 0.250 0.000 0.982 177 T CB 1.445 70.448 68.868 0.224 0.000 1.249 177 T HN 0.699 nan 8.240 nan 0.000 0.589 178 T N -2.067 112.545 114.554 0.096 0.000 3.072 178 T HA 0.110 4.456 4.350 -0.006 0.000 0.266 178 T C 1.180 175.827 174.700 -0.089 0.000 1.127 178 T CA 0.453 62.503 62.100 -0.083 0.000 1.107 178 T CB -0.425 68.401 68.868 -0.071 0.000 0.910 178 T HN 0.660 nan 8.240 nan 0.000 0.513 179 K N 0.343 120.781 120.400 0.064 0.000 2.410 179 K HA 0.392 4.708 4.320 -0.006 0.000 0.200 179 K C 0.086 176.808 176.600 0.204 0.000 1.023 179 K CA 0.035 56.373 56.287 0.086 0.000 1.149 179 K CB 0.095 32.701 32.500 0.177 0.000 0.859 179 K HN 0.439 nan 8.250 nan 0.000 0.514 180 M N 0.693 120.416 119.600 0.205 0.000 2.690 180 M HA 0.466 4.942 4.480 -0.006 0.000 0.302 180 M C -1.045 175.353 176.300 0.164 0.000 1.234 180 M CA -0.848 54.570 55.300 0.196 0.000 0.853 180 M CB 2.192 34.910 32.600 0.195 0.000 1.748 180 M HN -0.146 nan 8.290 nan 0.000 0.469 181 L N 0.674 121.952 121.223 0.092 0.000 2.410 181 L HA 0.562 4.899 4.340 -0.006 0.000 0.270 181 L C -1.333 175.554 176.870 0.030 0.000 0.983 181 L CA -0.806 54.054 54.840 0.034 0.000 0.822 181 L CB 2.255 44.357 42.059 0.072 0.000 1.285 181 L HN 0.764 nan 8.230 nan 0.000 0.409 182 c N 2.498 121.062 118.600 -0.061 0.000 2.365 182 c HA 0.912 5.478 4.570 -0.006 0.000 0.351 182 c C 0.505 174.630 174.090 0.057 0.000 1.240 182 c CA -0.411 55.935 56.329 0.028 0.000 2.062 182 c CB 0.755 43.274 42.510 0.016 0.000 2.387 182 c HN 0.879 nan 8.230 nan 0.000 0.537 183 A N 1.577 124.477 122.820 0.133 0.000 2.549 183 A HA 0.985 5.301 4.320 -0.006 0.000 0.297 183 A C -0.518 177.106 177.584 0.067 0.000 1.061 183 A CA 0.310 52.370 52.037 0.038 0.000 0.690 183 A CB 1.320 20.243 19.000 -0.129 0.000 1.287 183 A HN 1.665 nan 8.150 nan 0.000 0.402 184 A N -0.071 122.713 122.820 -0.060 0.000 5.450 184 A HA 0.605 4.921 4.320 -0.006 0.000 0.198 184 A C 0.088 177.495 177.584 -0.295 0.000 0.883 184 A CA 0.227 52.164 52.037 -0.168 0.000 0.784 184 A CB -0.407 18.408 19.000 -0.310 0.000 2.043 184 A HN 0.945 nan 8.150 nan 0.000 0.994 185 Q N -1.222 118.389 119.800 -0.315 0.000 2.253 185 Q HA -0.299 4.037 4.340 -0.006 0.000 0.216 185 Q C -0.536 175.485 176.000 0.035 0.000 0.967 185 Q CA 2.146 57.897 55.803 -0.087 0.000 1.030 185 Q CB -1.160 27.567 28.738 -0.018 0.000 1.299 185 Q HN 0.780 nan 8.270 nan 0.000 0.541 186 W N -1.640 119.653 121.300 -0.012 0.000 4.849 186 W HA -0.277 4.380 4.660 -0.006 0.000 0.358 186 W C 1.037 177.544 176.519 -0.020 0.000 1.331 186 W CA 0.768 58.099 57.345 -0.022 0.000 0.844 186 W CB -1.542 27.896 29.460 -0.037 0.000 2.434 186 W HN 0.088 nan 8.180 nan 0.000 1.458 187 K N -1.163 119.284 120.400 0.078 0.000 2.367 187 K HA 0.214 4.530 4.320 -0.006 0.000 0.195 187 K C 0.872 177.485 176.600 0.022 0.000 1.060 187 K CA 0.772 57.091 56.287 0.054 0.000 1.022 187 K CB 1.127 33.641 32.500 0.023 0.000 0.894 187 K HN 0.097 nan 8.250 nan 0.000 0.540 188 T N 0.388 114.943 114.554 0.000 0.000 2.900 188 T HA 0.494 4.841 4.350 -0.006 0.000 0.295 188 T C -1.974 172.728 174.700 0.004 0.000 1.044 188 T CA -0.451 61.641 62.100 -0.014 0.000 0.995 188 T CB 1.694 70.536 68.868 -0.044 0.000 1.072 188 T HN 0.028 nan 8.240 nan 0.000 0.473 189 D N 0.317 120.726 120.400 0.015 0.000 2.807 189 D HA 0.324 4.960 4.640 -0.006 0.000 0.279 189 D C -0.669 175.657 176.300 0.043 0.000 1.247 189 D CA -0.211 53.818 54.000 0.048 0.000 0.749 189 D CB 1.413 42.257 40.800 0.073 0.000 1.264 189 D HN 0.634 nan 8.370 nan 0.000 0.421 190 S N -0.335 115.404 115.700 0.066 0.000 2.614 190 S HA 0.699 5.165 4.470 -0.006 0.000 0.265 190 S C 0.187 174.805 174.600 0.030 0.000 1.303 190 S CA -0.418 57.809 58.200 0.045 0.000 1.000 190 S CB 1.330 64.553 63.200 0.037 0.000 0.935 190 S HN 0.691 nan 8.310 nan 0.000 0.551 191 c N 0.062 118.684 118.600 0.036 0.000 3.316 191 c HA 0.494 5.061 4.570 -0.006 0.000 0.360 191 c C -0.653 173.485 174.090 0.080 0.000 1.560 191 c CA -0.574 55.789 56.329 0.057 0.000 1.229 191 c CB 1.183 43.736 42.510 0.071 0.000 1.823 191 c HN 1.081 nan 8.230 nan 0.000 0.440 192 Q N 0.478 120.348 119.800 0.117 0.000 2.283 192 Q HA 0.373 4.710 4.340 -0.006 0.000 0.301 192 Q C 1.086 177.223 176.000 0.229 0.000 1.063 192 Q CA 1.867 57.772 55.803 0.169 0.000 0.952 192 Q CB 0.209 29.065 28.738 0.195 0.000 1.166 192 Q HN 1.577 nan 8.270 nan 0.000 0.381 193 G N 3.795 112.689 108.800 0.157 0.000 2.254 193 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.225 193 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.225 193 G C 0.405 175.301 174.900 -0.007 0.000 1.003 193 G CA 0.210 45.269 45.100 -0.069 0.000 0.622 193 G HN 0.750 nan 8.290 nan 0.000 0.507 194 D N 1.310 121.735 120.400 0.041 0.000 2.347 194 D HA 0.175 4.812 4.640 -0.006 0.000 0.213 194 D C 1.386 177.735 176.300 0.082 0.000 0.985 194 D CA 0.770 54.819 54.000 0.081 0.000 0.879 194 D CB 0.077 40.911 40.800 0.057 0.000 0.919 194 D HN 0.386 nan 8.370 nan 0.000 0.526 195 S N -0.532 115.193 115.700 0.041 0.000 2.554 195 S HA 0.234 4.701 4.470 -0.006 0.000 0.290 195 S C 1.633 176.186 174.600 -0.078 0.000 1.309 195 S CA 0.848 59.039 58.200 -0.014 0.000 1.047 195 S CB 0.894 64.091 63.200 -0.004 0.000 0.828 195 S HN 0.484 nan 8.310 nan 0.000 0.509 196 G N 1.811 110.555 108.800 -0.093 0.000 2.304 196 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.252 196 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.252 196 G C 0.479 175.406 174.900 0.045 0.000 1.014 196 G CA 0.165 45.221 45.100 -0.073 0.000 0.619 196 G HN 1.148 nan 8.290 nan 0.000 0.525 197 G N 0.840 109.720 108.800 0.134 0.000 2.621 197 G HA2 0.587 4.543 3.960 -0.006 0.000 0.271 197 G HA3 0.587 4.543 3.960 -0.006 0.000 0.271 197 G C -2.152 172.902 174.900 0.257 0.000 1.236 197 G CA -0.232 45.032 45.100 0.272 0.000 0.958 197 G HN 0.367 nan 8.290 nan 0.000 0.512 198 P HA 0.278 nan 4.420 nan 0.000 0.288 198 P C -0.947 176.466 177.300 0.189 0.000 1.267 198 P CA -0.567 62.682 63.100 0.248 0.000 0.815 198 P CB 1.895 33.804 31.700 0.348 0.000 0.989 199 L N 4.501 125.775 121.223 0.086 0.000 2.277 199 L HA 0.351 4.687 4.340 -0.006 0.000 0.284 199 L C -0.973 175.854 176.870 -0.071 0.000 1.028 199 L CA -0.532 54.264 54.840 -0.072 0.000 0.835 199 L CB 0.894 42.741 42.059 -0.353 0.000 1.215 199 L HN 0.028 nan 8.230 nan 0.000 0.425 200 V N 4.886 124.775 119.914 -0.042 0.000 2.394 200 V HA 0.475 4.591 4.120 -0.006 0.000 0.282 200 V C -0.245 175.801 176.094 -0.080 0.000 1.031 200 V CA -0.322 61.929 62.300 -0.082 0.000 0.881 200 V CB 1.189 32.979 31.823 -0.056 0.000 0.982 200 V HN 0.918 nan 8.190 nan 0.000 0.451 201 c N 2.775 121.317 118.600 -0.096 0.000 2.707 201 c HA 0.562 5.128 4.570 -0.006 0.000 0.313 201 c C 0.602 174.649 174.090 -0.071 0.000 1.209 201 c CA -0.827 55.458 56.329 -0.074 0.000 1.635 201 c CB 1.781 44.250 42.510 -0.068 0.000 2.206 201 c HN 0.771 nan 8.230 nan 0.000 0.485 202 S N 1.807 117.475 115.700 -0.052 0.000 2.422 202 S HA 0.468 4.934 4.470 -0.006 0.000 0.283 202 S C -0.664 173.911 174.600 -0.041 0.000 1.163 202 S CA -0.237 57.936 58.200 -0.046 0.000 1.054 202 S CB -0.275 62.907 63.200 -0.030 0.000 0.967 202 S HN 0.609 nan 8.310 nan 0.000 0.499 203 L N 5.585 126.782 121.223 -0.043 0.000 2.316 203 L HA 0.376 4.712 4.340 -0.006 0.000 0.280 203 L C 0.047 176.901 176.870 -0.027 0.000 1.006 203 L CA -0.295 54.526 54.840 -0.032 0.000 0.836 203 L CB 0.892 42.933 42.059 -0.030 0.000 1.221 203 L HN 0.872 nan 8.230 nan 0.000 0.418 204 Q N 3.175 122.962 119.800 -0.021 0.000 2.453 204 Q HA -0.239 4.097 4.340 -0.006 0.000 0.294 204 Q C 0.934 176.924 176.000 -0.018 0.000 1.295 204 Q CA 0.755 56.547 55.803 -0.017 0.000 0.853 204 Q CB -1.436 27.294 28.738 -0.014 0.000 1.193 204 Q HN 1.170 nan 8.270 nan 0.000 0.461 205 G N -0.322 108.466 108.800 -0.019 0.000 2.148 205 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.254 205 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.254 205 G C -0.029 174.860 174.900 -0.018 0.000 0.981 205 G CA 0.418 45.509 45.100 -0.015 0.000 0.670 205 G HN 0.408 nan 8.290 nan 0.000 0.528 206 R N -0.260 120.222 120.500 -0.029 0.000 2.621 206 R HA 0.646 4.982 4.340 -0.006 0.000 0.292 206 R C 0.456 176.716 176.300 -0.066 0.000 0.969 206 R CA -1.097 54.979 56.100 -0.040 0.000 0.887 206 R CB 0.467 30.743 30.300 -0.040 0.000 1.180 206 R HN 0.075 nan 8.270 nan 0.000 0.450 207 M N 2.934 122.480 119.600 -0.090 0.000 2.227 207 M HA 0.177 4.654 4.480 -0.006 0.000 0.349 207 M C -0.533 175.635 176.300 -0.220 0.000 1.443 207 M CA 0.538 55.743 55.300 -0.158 0.000 1.110 207 M CB 0.817 33.295 32.600 -0.203 0.000 1.773 207 M HN 0.563 nan 8.290 nan 0.000 0.463 208 T N 3.757 118.190 114.554 -0.203 0.000 2.886 208 T HA 0.400 4.747 4.350 -0.006 0.000 0.292 208 T C -0.354 174.232 174.700 -0.189 0.000 1.012 208 T CA -0.658 61.338 62.100 -0.173 0.000 0.982 208 T CB 1.944 70.754 68.868 -0.097 0.000 1.018 208 T HN 0.529 nan 8.240 nan 0.000 0.451 209 L N 3.889 125.003 121.223 -0.181 0.000 2.451 209 L HA 0.234 4.571 4.340 -0.006 0.000 0.272 209 L C 1.421 178.261 176.870 -0.049 0.000 1.258 209 L CA 0.821 55.588 54.840 -0.122 0.000 1.132 209 L CB -0.705 41.295 42.059 -0.097 0.000 1.361 209 L HN 0.763 nan 8.230 nan 0.000 0.438 210 T N 1.730 116.253 114.554 -0.051 0.000 2.896 210 T HA 0.194 4.540 4.350 -0.006 0.000 0.263 210 T C 0.735 175.443 174.700 0.013 0.000 1.050 210 T CA 0.932 63.022 62.100 -0.017 0.000 1.140 210 T CB 0.004 68.845 68.868 -0.045 0.000 0.877 210 T HN 0.664 nan 8.240 nan 0.000 0.457 211 G N -0.219 108.578 108.800 -0.004 0.000 2.680 211 G HA2 0.689 4.645 3.960 -0.006 0.000 0.290 211 G HA3 0.689 4.645 3.960 -0.006 0.000 0.290 211 G C -1.713 173.263 174.900 0.127 0.000 1.355 211 G CA -0.812 44.327 45.100 0.065 0.000 0.903 211 G HN 0.272 nan 8.290 nan 0.000 0.474 212 I N 0.792 121.477 120.570 0.191 0.000 2.447 212 I HA 0.232 4.399 4.170 -0.006 0.000 0.287 212 I C 0.066 176.304 176.117 0.201 0.000 1.023 212 I CA -0.993 60.407 61.300 0.167 0.000 1.083 212 I CB 2.271 40.300 38.000 0.049 0.000 1.245 212 I HN 0.147 nan 8.210 nan 0.000 0.434 213 V N 5.067 125.102 119.914 0.201 0.000 2.625 213 V HA -0.085 4.032 4.120 -0.006 0.000 0.305 213 V C 0.917 176.943 176.094 -0.114 0.000 1.055 213 V CA 0.963 63.223 62.300 -0.067 0.000 1.209 213 V CB 0.686 32.518 31.823 0.015 0.000 0.877 213 V HN 0.997 nan 8.190 nan 0.000 0.489 214 S N 4.846 120.400 115.700 -0.244 0.000 3.313 214 S HA 0.322 4.789 4.470 -0.006 0.000 0.247 214 S C -0.079 174.532 174.600 0.019 0.000 1.058 214 S CA 0.105 58.299 58.200 -0.010 0.000 0.794 214 S CB 0.581 63.836 63.200 0.092 0.000 0.842 214 S HN 0.907 nan 8.310 nan 0.000 0.526 215 W N -0.002 121.112 121.300 -0.311 0.000 2.937 215 W HA 0.614 5.270 4.660 -0.006 0.000 0.360 215 W C -0.477 175.888 176.519 -0.257 0.000 1.215 215 W CA -0.467 56.697 57.345 -0.301 0.000 1.183 215 W CB 0.310 29.613 29.460 -0.262 0.000 1.458 215 W HN 0.622 nan 8.180 nan 0.000 0.574 216 G N 0.971 109.836 108.800 0.108 0.000 2.322 216 G HA2 0.411 4.368 3.960 -0.006 0.000 0.295 216 G HA3 0.411 4.368 3.960 -0.006 0.000 0.295 216 G C -2.171 172.869 174.900 0.233 0.000 1.369 216 G CA -0.985 44.106 45.100 -0.015 0.000 0.821 216 G HN 0.729 nan 8.290 nan 0.000 0.536 220 c N 0.117 118.752 118.600 0.059 0.000 2.397 220 c HA 0.751 5.317 4.570 -0.006 0.000 0.325 220 c C 0.960 175.093 174.090 0.071 0.000 1.201 220 c CA 0.554 56.922 56.329 0.064 0.000 1.377 220 c CB 0.055 42.600 42.510 0.059 0.000 2.038 220 c HN 2.484 nan 8.230 nan 0.000 0.457 221 A N 3.220 126.103 122.820 0.105 0.000 2.846 221 A HA -0.157 4.159 4.320 -0.006 0.000 0.287 221 A C 0.367 178.031 177.584 0.134 0.000 1.469 221 A CA 1.211 53.339 52.037 0.151 0.000 0.757 221 A CB -2.008 17.055 19.000 0.105 0.000 1.033 221 A HN 0.837 nan 8.150 nan 0.000 0.516 222 L N -1.337 119.927 121.223 0.069 0.000 2.543 222 L HA 0.227 4.563 4.340 -0.006 0.000 0.181 222 L C 1.579 178.246 176.870 -0.339 0.000 1.437 222 L CA 0.041 54.832 54.840 -0.082 0.000 3.059 222 L CB -0.528 41.468 42.059 -0.104 0.000 2.916 222 L HN 0.407 nan 8.230 nan 0.000 1.037 223 D N 0.609 119.669 120.400 -2.234 0.000 2.987 223 D HA -0.189 4.447 4.640 -0.006 0.000 0.211 223 D C -0.135 175.331 176.300 -1.389 0.000 1.166 223 D CA 1.283 54.281 54.000 -1.670 0.000 0.712 223 D CB -0.650 39.604 40.800 -0.909 0.000 1.037 223 D HN 0.219 nan 8.370 nan 0.000 0.400 224 K N -0.073 119.767 120.400 -0.934 0.000 2.687 224 K HA 0.321 4.638 4.320 -0.006 0.000 0.197 224 K C -2.598 174.009 176.600 0.011 0.000 1.049 224 K CA -1.534 54.452 56.287 -0.502 0.000 1.030 224 K CB 1.975 34.311 32.500 -0.273 0.000 1.261 224 K HN -0.003 nan 8.250 nan 0.000 0.565 225 P HA 0.025 nan 4.420 nan 0.000 0.272 225 P C 0.457 177.869 177.300 0.186 0.000 1.240 225 P CA -0.155 63.127 63.100 0.303 0.000 0.791 225 P CB 0.647 32.520 31.700 0.287 0.000 0.978 226 G N 0.159 109.026 108.800 0.111 0.000 2.442 226 G HA2 0.415 4.371 3.960 -0.006 0.000 0.249 226 G HA3 0.415 4.371 3.960 -0.006 0.000 0.249 226 G C -0.750 173.999 174.900 -0.251 0.000 1.263 226 G CA -0.207 44.832 45.100 -0.101 0.000 0.846 226 G HN 0.318 nan 8.290 nan 0.000 0.555 227 V N 2.200 121.662 119.914 -0.753 0.000 2.513 227 V HA 0.492 4.608 4.120 -0.006 0.000 0.299 227 V C -0.979 174.594 176.094 -0.869 0.000 1.035 227 V CA -0.770 61.015 62.300 -0.858 0.000 0.889 227 V CB 1.116 31.897 31.823 -1.738 0.000 0.988 227 V HN 0.640 nan 8.190 nan 0.000 0.440 228 Y N 0.507 120.655 120.300 -0.255 0.000 2.462 228 Y HA 0.484 5.030 4.550 -0.006 0.000 0.346 228 Y C 0.792 176.674 175.900 -0.030 0.000 0.976 228 Y CA -0.883 57.155 58.100 -0.103 0.000 1.044 228 Y CB 1.874 40.296 38.460 -0.064 0.000 1.230 228 Y HN 0.556 nan 8.280 nan 0.000 0.455 229 T N 3.100 117.726 114.554 0.120 0.000 2.867 229 T HA 0.073 4.419 4.350 -0.006 0.000 0.297 229 T C 0.305 175.093 174.700 0.147 0.000 0.989 229 T CA -0.255 61.896 62.100 0.085 0.000 1.159 229 T CB -0.005 68.808 68.868 -0.093 0.000 0.928 229 T HN 0.419 nan 8.240 nan 0.000 0.538 230 R N 3.900 124.535 120.500 0.225 0.000 2.325 230 R HA 0.210 4.546 4.340 -0.006 0.000 0.323 230 R C 1.054 177.554 176.300 0.333 0.000 1.177 230 R CA -0.280 55.944 56.100 0.208 0.000 1.018 230 R CB -0.247 30.098 30.300 0.075 0.000 1.070 230 R HN 0.531 nan 8.270 nan 0.000 0.495 231 V N 2.490 122.544 119.914 0.234 0.000 2.392 231 V HA -0.297 3.819 4.120 -0.006 0.000 0.249 231 V C 2.184 178.455 176.094 0.295 0.000 1.059 231 V CA 2.335 64.784 62.300 0.248 0.000 1.051 231 V CB -0.382 31.517 31.823 0.126 0.000 0.658 231 V HN 0.889 nan 8.190 nan 0.000 0.455 232 S N -0.544 115.306 115.700 0.249 0.000 2.500 232 S HA -0.205 4.261 4.470 -0.006 0.000 0.239 232 S C 1.488 176.178 174.600 0.149 0.000 0.989 232 S CA 1.304 59.611 58.200 0.178 0.000 0.951 232 S CB -0.545 62.768 63.200 0.189 0.000 0.759 232 S HN 0.739 nan 8.310 nan 0.000 0.523 233 H N -0.575 118.544 119.070 0.082 0.000 2.529 233 H HA 0.421 4.973 4.556 -0.006 0.000 0.277 233 H C -0.227 174.929 175.328 -0.286 0.000 1.004 233 H CA -0.618 55.395 56.048 -0.057 0.000 1.167 233 H CB -0.153 29.597 29.762 -0.019 0.000 1.445 233 H HN 0.520 nan 8.280 nan 0.000 0.554 234 F N -0.690 119.351 119.950 0.152 0.000 2.735 234 F HA 0.207 4.731 4.527 -0.005 0.000 0.308 234 F C 1.282 177.197 175.800 0.192 0.000 1.112 234 F CA -0.051 58.062 58.000 0.188 0.000 1.235 234 F CB 0.252 39.357 39.000 0.175 0.000 1.027 234 F HN 0.033 nan 8.300 nan 0.000 0.528 235 L N 0.613 121.932 121.223 0.160 0.000 2.083 235 L HA -0.123 4.213 4.340 -0.006 0.000 0.209 235 L C -0.512 176.417 176.870 0.098 0.000 1.083 235 L CA 1.377 56.273 54.840 0.093 0.000 0.752 235 L CB -1.687 40.352 42.059 -0.033 0.000 0.899 235 L HN 0.056 nan 8.230 nan 0.000 0.433 236 P HA -0.188 nan 4.420 nan 0.000 0.217 236 P C 1.267 178.663 177.300 0.161 0.000 1.151 236 P CA 1.112 64.263 63.100 0.084 0.000 0.828 236 P CB -0.063 31.682 31.700 0.076 0.000 0.788 237 W N 0.455 121.835 121.300 0.134 0.000 2.335 237 W HA -0.165 4.491 4.660 -0.006 0.000 0.311 237 W C 1.940 178.591 176.519 0.220 0.000 1.213 237 W CA 1.466 58.952 57.345 0.235 0.000 1.274 237 W CB -0.787 28.869 29.460 0.327 0.000 1.148 237 W HN -0.203 nan 8.180 nan 0.000 0.498 238 I N 0.267 121.012 120.570 0.291 0.000 2.142 238 I HA -0.316 3.851 4.170 -0.006 0.000 0.240 238 I C 2.681 178.673 176.117 -0.209 0.000 1.078 238 I CA 1.578 62.877 61.300 -0.002 0.000 1.343 238 I CB -0.739 37.332 38.000 0.119 0.000 1.046 238 I HN -0.090 nan 8.210 nan 0.000 0.405 239 R N 0.713 121.143 120.500 -0.117 0.000 2.096 239 R HA -0.212 4.124 4.340 -0.006 0.000 0.240 239 R C 2.605 178.760 176.300 -0.241 0.000 1.139 239 R CA 2.223 58.224 56.100 -0.165 0.000 0.952 239 R CB -0.504 29.738 30.300 -0.097 0.000 0.854 239 R HN 0.513 nan 8.270 nan 0.000 0.436 240 S N -0.443 115.103 115.700 -0.257 0.000 2.383 240 S HA -0.134 4.333 4.470 -0.006 0.000 0.227 240 S C 1.541 175.813 174.600 -0.547 0.000 1.026 240 S CA 1.197 59.173 58.200 -0.373 0.000 0.981 240 S CB -0.326 62.630 63.200 -0.406 0.000 0.818 240 S HN 0.448 nan 8.310 nan 0.000 0.472 241 H N 1.725 120.440 119.070 -0.592 0.000 2.551 241 H HA 0.188 4.740 4.556 -0.006 0.000 0.266 241 H C 1.184 176.094 175.328 -0.695 0.000 0.964 241 H CA 1.249 56.908 56.048 -0.647 0.000 1.180 241 H CB 0.004 29.185 29.762 -0.968 0.000 1.408 241 H HN 0.633 nan 8.280 nan 0.000 0.563 242 T N -1.774 112.358 114.554 -0.704 0.000 3.389 242 T HA 0.386 4.732 4.350 -0.006 0.000 0.238 242 T C 0.558 175.039 174.700 -0.365 0.000 1.178 242 T CA -0.374 61.163 62.100 -0.937 0.000 1.117 242 T CB 0.235 68.343 68.868 -1.268 0.000 1.177 242 T HN 0.222 nan 8.240 nan 0.000 0.653 243 K N 0.435 120.720 120.400 -0.191 0.000 2.813 243 K HA 0.247 4.564 4.320 -0.006 0.000 0.255 243 K C 0.747 177.337 176.600 -0.018 0.000 2.037 243 K CA -0.156 56.080 56.287 -0.085 0.000 1.111 243 K CB 0.323 32.742 32.500 -0.134 0.000 2.355 243 K HN 0.196 nan 8.250 nan 0.000 0.363 244 E N 0.919 121.083 120.200 -0.060 0.000 2.714 244 E HA 0.218 4.565 4.350 -0.006 0.000 0.219 244 E C -0.815 175.750 176.600 -0.057 0.000 0.979 244 E CA 0.438 56.820 56.400 -0.030 0.000 1.092 244 E CB 1.082 30.761 29.700 -0.035 0.000 1.049 244 E HN 0.369 nan 8.360 nan 0.000 0.487 245 E N 0.000 120.130 120.200 -0.116 0.000 2.725 245 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440