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 1x84_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.544 176.600 -0.094 0.000 1.382 4 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 4 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 5 H N -0.794 118.253 119.070 -0.038 0.000 2.869 5 H HA 0.789 5.331 4.556 -0.025 0.000 0.342 5 H C -0.283 174.993 175.328 -0.088 0.000 1.250 5 H CA -0.777 55.231 56.048 -0.066 0.000 1.217 5 H CB 1.604 31.339 29.762 -0.046 0.000 1.917 5 H HN 0.269 nan 8.280 nan 0.000 0.586 6 V N -0.929 119.015 119.914 0.051 0.000 2.919 6 V HA 0.547 4.639 4.120 -0.047 0.000 0.316 6 V C -0.143 176.040 176.094 0.148 0.000 1.077 6 V CA -1.136 61.178 62.300 0.022 0.000 0.977 6 V CB 1.600 33.213 31.823 -0.350 0.000 1.039 6 V HN 0.657 nan 8.190 nan 0.000 0.441 7 I N 3.654 124.352 120.570 0.212 0.000 2.304 7 I HA 0.342 4.484 4.170 -0.047 0.000 0.291 7 I C -0.009 176.195 176.117 0.144 0.000 1.018 7 I CA -0.334 61.060 61.300 0.156 0.000 1.260 7 I CB 1.234 39.337 38.000 0.171 0.000 1.390 7 I HN 0.505 nan 8.210 nan 0.000 0.475 8 L N 7.243 128.511 121.223 0.076 0.000 2.453 8 L HA 0.269 4.581 4.340 -0.047 0.000 0.272 8 L C -0.277 176.635 176.870 0.071 0.000 1.182 8 L CA 0.021 54.906 54.840 0.075 0.000 0.858 8 L CB 0.376 42.449 42.059 0.024 0.000 1.120 8 L HN 0.440 nan 8.230 nan 0.000 0.474 9 L N 3.747 125.016 121.223 0.076 0.000 2.346 9 L HA 0.409 4.720 4.340 -0.047 0.000 0.274 9 L C 0.261 177.155 176.870 0.039 0.000 1.007 9 L CA -0.646 54.227 54.840 0.056 0.000 0.818 9 L CB 1.764 43.858 42.059 0.059 0.000 1.284 9 L HN 0.727 nan 8.230 nan 0.000 0.424 10 N N 1.509 120.226 118.700 0.029 0.000 2.374 10 N HA 0.265 4.976 4.740 -0.047 0.000 0.284 10 N C 1.040 176.562 175.510 0.020 0.000 1.280 10 N CA -0.148 52.915 53.050 0.022 0.000 0.963 10 N CB 0.894 39.391 38.487 0.017 0.000 1.141 10 N HN 0.624 nan 8.380 nan 0.000 0.565 11 A N -0.741 122.088 122.820 0.015 0.000 1.908 11 A HA -0.181 4.110 4.320 -0.047 0.000 0.218 11 A C 1.457 179.049 177.584 0.013 0.000 1.181 11 A CA 1.244 53.289 52.037 0.012 0.000 0.627 11 A CB -0.605 18.401 19.000 0.010 0.000 0.818 11 A HN 0.736 nan 8.150 nan 0.000 0.445 12 Q N -0.566 119.243 119.800 0.016 0.000 2.396 12 Q HA 0.305 4.616 4.340 -0.047 0.000 0.221 12 Q C 0.583 176.596 176.000 0.023 0.000 1.025 12 Q CA 0.557 56.371 55.803 0.018 0.000 0.946 12 Q CB 0.907 29.655 28.738 0.018 0.000 1.224 12 Q HN 0.246 nan 8.270 nan 0.000 0.539 13 G N 1.278 110.093 108.800 0.027 0.000 3.471 13 G HA2 0.277 4.209 3.960 -0.047 0.000 0.254 13 G HA3 0.277 4.209 3.960 -0.047 0.000 0.254 13 G C -0.291 174.631 174.900 0.038 0.000 1.199 13 G CA -0.250 44.870 45.100 0.033 0.000 1.683 13 G HN 0.249 nan 8.290 nan 0.000 0.625 14 V N 1.426 121.360 119.914 0.032 0.000 2.406 14 V HA 0.199 4.291 4.120 -0.047 0.000 0.272 14 V C -1.901 174.214 176.094 0.034 0.000 1.043 14 V CA -1.957 60.363 62.300 0.032 0.000 0.915 14 V CB 1.687 33.524 31.823 0.024 0.000 0.988 14 V HN 0.156 nan 8.190 nan 0.000 0.466 15 P HA 0.049 nan 4.420 nan 0.000 0.261 15 P C 0.729 178.042 177.300 0.022 0.000 1.183 15 P CA 0.506 63.629 63.100 0.038 0.000 0.761 15 P CB 0.436 32.160 31.700 0.040 0.000 0.785 16 T N 0.101 114.665 114.554 0.017 0.000 3.058 16 T HA 0.539 4.860 4.350 -0.047 0.000 0.278 16 T C 0.582 175.278 174.700 -0.007 0.000 0.974 16 T CA 0.209 62.312 62.100 0.006 0.000 0.893 16 T CB 0.068 68.941 68.868 0.008 0.000 1.138 16 T HN 0.554 nan 8.240 nan 0.000 0.529 17 G N 0.866 109.658 108.800 -0.013 0.000 2.333 17 G HA2 0.455 4.386 3.960 -0.047 0.000 0.288 17 G HA3 0.455 4.386 3.960 -0.047 0.000 0.288 17 G C -1.172 173.696 174.900 -0.053 0.000 1.286 17 G CA -0.111 44.965 45.100 -0.039 0.000 0.865 17 G HN 0.891 nan 8.290 nan 0.000 0.506 18 T N -2.091 112.411 114.554 -0.086 0.000 2.864 18 T HA 0.820 5.142 4.350 -0.047 0.000 0.299 18 T C -0.860 173.792 174.700 -0.080 0.000 1.166 18 T CA -0.800 61.237 62.100 -0.104 0.000 1.007 18 T CB 1.988 70.688 68.868 -0.280 0.000 1.219 18 T HN 0.891 nan 8.240 nan 0.000 0.506 19 L N 0.580 121.765 121.223 -0.063 0.000 2.393 19 L HA 0.585 4.896 4.340 -0.047 0.000 0.260 19 L C -0.107 176.743 176.870 -0.033 0.000 1.002 19 L CA -1.217 53.581 54.840 -0.070 0.000 0.818 19 L CB 2.195 44.177 42.059 -0.129 0.000 1.369 19 L HN 0.759 nan 8.230 nan 0.000 0.412 20 E N 1.957 122.145 120.200 -0.021 0.000 2.392 20 E HA -0.027 4.295 4.350 -0.047 0.000 0.264 20 E C 0.357 176.941 176.600 -0.027 0.000 1.024 20 E CA 0.195 56.601 56.400 0.010 0.000 0.903 20 E CB 1.378 31.091 29.700 0.023 0.000 0.963 20 E HN 0.560 nan 8.360 nan 0.000 0.432 21 K N 3.792 124.181 120.400 -0.019 0.000 2.057 21 K HA -0.228 4.063 4.320 -0.047 0.000 0.207 21 K C 1.839 178.465 176.600 0.043 0.000 1.049 21 K CA 1.275 57.524 56.287 -0.064 0.000 0.931 21 K CB -0.236 32.226 32.500 -0.064 0.000 0.714 21 K HN 0.558 nan 8.250 nan 0.000 0.440 22 Y N 0.505 120.793 120.300 -0.020 0.000 2.200 22 Y HA -0.129 4.386 4.550 -0.059 0.000 0.290 22 Y C 1.965 177.870 175.900 0.007 0.000 1.137 22 Y CA 1.580 59.690 58.100 0.016 0.000 1.163 22 Y CB -0.248 38.210 38.460 -0.003 0.000 0.988 22 Y HN 0.163 nan 8.280 nan 0.000 0.518 23 A N -0.350 122.536 122.820 0.110 0.000 2.178 23 A HA 0.008 4.299 4.320 -0.047 0.000 0.218 23 A C 2.176 179.700 177.584 -0.100 0.000 1.157 23 A CA 1.318 53.366 52.037 0.018 0.000 0.689 23 A CB -1.098 17.916 19.000 0.024 0.000 0.787 23 A HN 0.514 nan 8.150 nan 0.000 0.465 24 A N -1.117 121.580 122.820 -0.205 0.000 2.081 24 A HA 0.137 4.429 4.320 -0.047 0.000 0.214 24 A C 0.611 177.895 177.584 -0.501 0.000 1.158 24 A CA 0.275 52.066 52.037 -0.409 0.000 0.724 24 A CB -0.316 18.286 19.000 -0.663 0.000 0.826 24 A HN 0.600 nan 8.150 nan 0.000 0.463 25 H N 0.390 119.343 119.070 -0.195 0.000 2.641 25 H HA 0.467 4.996 4.556 -0.046 0.000 0.295 25 H C 0.527 175.772 175.328 -0.137 0.000 1.070 25 H CA 0.497 56.465 56.048 -0.134 0.000 1.257 25 H CB 0.912 30.584 29.762 -0.150 0.000 1.393 25 H HN 0.396 nan 8.280 nan 0.000 0.464 26 T N -1.147 113.404 114.554 -0.005 0.000 2.626 26 T HA 0.569 4.891 4.350 -0.047 0.000 0.279 26 T C 1.318 176.012 174.700 -0.010 0.000 0.983 26 T CA -0.359 61.724 62.100 -0.028 0.000 1.059 26 T CB 0.820 69.666 68.868 -0.037 0.000 1.396 26 T HN 0.348 nan 8.240 nan 0.000 0.519 27 A N -0.307 122.501 122.820 -0.020 0.000 2.168 27 A HA 0.203 4.495 4.320 -0.047 0.000 0.215 27 A C 0.870 178.454 177.584 0.000 0.000 1.152 27 A CA 0.838 52.866 52.037 -0.016 0.000 0.716 27 A CB -0.584 18.402 19.000 -0.023 0.000 0.794 27 A HN 0.731 nan 8.150 nan 0.000 0.465 28 D N 0.091 120.492 120.400 0.001 0.000 2.788 28 D HA 0.143 4.754 4.640 -0.047 0.000 0.289 28 D C -0.462 175.846 176.300 0.013 0.000 1.340 28 D CA 0.065 54.069 54.000 0.006 0.000 0.831 28 D CB 0.100 40.898 40.800 -0.004 0.000 1.103 28 D HN 0.065 nan 8.370 nan 0.000 0.476 29 T N 1.193 115.768 114.554 0.035 0.000 2.908 29 T HA 0.058 4.379 4.350 -0.047 0.000 0.301 29 T C 0.955 175.696 174.700 0.068 0.000 1.019 29 T CA 0.232 62.358 62.100 0.044 0.000 1.152 29 T CB 0.997 69.943 68.868 0.130 0.000 0.966 29 T HN -0.029 nan 8.240 nan 0.000 0.540 30 R N 1.466 121.996 120.500 0.051 0.000 2.500 30 R HA 0.382 4.694 4.340 -0.047 0.000 0.275 30 R C -0.012 176.387 176.300 0.165 0.000 1.051 30 R CA -1.063 55.080 56.100 0.072 0.000 1.088 30 R CB 0.486 30.800 30.300 0.024 0.000 1.063 30 R HN 0.409 nan 8.270 nan 0.000 0.511 31 L N 4.526 125.814 121.223 0.108 0.000 2.540 31 L HA -0.026 4.286 4.340 -0.047 0.000 0.276 31 L C -0.109 176.856 176.870 0.157 0.000 1.212 31 L CA 1.138 56.032 54.840 0.090 0.000 0.893 31 L CB -0.165 41.919 42.059 0.041 0.000 1.138 31 L HN 0.661 nan 8.230 nan 0.000 0.491 32 H N 3.178 122.281 119.070 0.054 0.000 2.960 32 H HA 0.412 4.947 4.556 -0.035 0.000 0.323 32 H C -1.517 173.877 175.328 0.111 0.000 1.326 32 H CA -1.321 54.768 56.048 0.068 0.000 1.124 32 H CB 0.904 30.692 29.762 0.043 0.000 1.853 32 H HN 0.527 nan 8.280 nan 0.000 0.536 33 L N 1.013 122.370 121.223 0.223 0.000 2.350 33 L HA 0.681 4.993 4.340 -0.047 0.000 0.275 33 L C -0.219 176.784 176.870 0.221 0.000 1.099 33 L CA 0.237 55.177 54.840 0.167 0.000 0.808 33 L CB 0.640 42.812 42.059 0.188 0.000 1.149 33 L HN 0.970 nan 8.230 nan 0.000 0.442 34 A N 3.498 126.378 122.820 0.101 0.000 2.567 34 A HA 0.836 5.128 4.320 -0.047 0.000 0.289 34 A C -1.444 176.215 177.584 0.125 0.000 1.177 34 A CA -0.413 51.615 52.037 -0.015 0.000 0.694 34 A CB 1.107 19.933 19.000 -0.290 0.000 1.292 34 A HN 0.738 nan 8.150 nan 0.000 0.425 35 F N -1.139 118.790 119.950 -0.035 0.000 2.629 35 F HA 0.892 5.387 4.527 -0.053 0.000 0.316 35 F C -0.349 175.485 175.800 0.057 0.000 1.081 35 F CA -0.698 57.369 58.000 0.112 0.000 0.954 35 F CB 1.598 40.710 39.000 0.186 0.000 1.337 35 F HN 0.693 nan 8.300 nan 0.000 0.474 36 S N 1.097 116.978 115.700 0.303 0.000 2.536 36 S HA 0.760 5.201 4.470 -0.047 0.000 0.287 36 S C -1.459 173.393 174.600 0.421 0.000 1.101 36 S CA -0.324 57.968 58.200 0.154 0.000 0.950 36 S CB 1.629 64.894 63.200 0.108 0.000 1.056 36 S HN 1.037 nan 8.310 nan 0.000 0.481 37 S N 2.400 118.269 115.700 0.281 0.000 2.546 37 S HA 0.742 5.184 4.470 -0.047 0.000 0.274 37 S C -2.254 172.412 174.600 0.110 0.000 1.121 37 S CA -0.561 57.848 58.200 0.347 0.000 0.887 37 S CB 0.630 64.042 63.200 0.352 0.000 1.094 37 S HN 0.672 nan 8.310 nan 0.000 0.474 38 W N 4.045 125.315 121.300 -0.050 0.000 2.361 38 W HA 0.619 5.250 4.660 -0.048 0.000 0.314 38 W C -0.804 175.537 176.519 -0.296 0.000 1.041 38 W CA -0.579 56.636 57.345 -0.218 0.000 1.241 38 W CB 0.791 30.131 29.460 -0.200 0.000 1.279 38 W HN 0.375 nan 8.180 nan 0.000 0.436 39 L N 3.898 124.982 121.223 -0.231 0.000 2.317 39 L HA 0.640 4.951 4.340 -0.047 0.000 0.281 39 L C -0.738 176.003 176.870 -0.215 0.000 1.024 39 L CA -0.872 53.907 54.840 -0.101 0.000 0.810 39 L CB 0.960 43.004 42.059 -0.024 0.000 1.240 39 L HN 0.184 nan 8.230 nan 0.000 0.427 40 F N 0.984 121.097 119.950 0.273 0.000 2.546 40 F HA 0.402 4.900 4.527 -0.047 0.000 0.320 40 F C 0.402 176.423 175.800 0.369 0.000 1.076 40 F CA -0.921 57.300 58.000 0.369 0.000 0.928 40 F CB 1.574 40.772 39.000 0.331 0.000 1.189 40 F HN 0.520 nan 8.300 nan 0.000 0.465 41 N N 1.144 120.125 118.700 0.470 0.000 2.431 41 N HA 0.394 5.106 4.740 -0.047 0.000 0.289 41 N C 0.749 176.331 175.510 0.120 0.000 1.277 41 N CA -0.151 52.969 53.050 0.118 0.000 0.972 41 N CB -0.110 38.133 38.487 -0.406 0.000 1.143 41 N HN 0.598 nan 8.380 nan 0.000 0.578 42 A N -0.713 122.119 122.820 0.021 0.000 2.070 42 A HA -0.112 4.180 4.320 -0.047 0.000 0.220 42 A C 1.725 179.322 177.584 0.022 0.000 1.159 42 A CA 1.179 53.233 52.037 0.027 0.000 0.656 42 A CB -0.675 18.321 19.000 -0.006 0.000 0.800 42 A HN 0.701 nan 8.150 nan 0.000 0.453 43 K N -1.571 118.831 120.400 0.004 0.000 2.459 43 K HA 0.188 4.479 4.320 -0.047 0.000 0.193 43 K C 1.074 177.717 176.600 0.071 0.000 1.030 43 K CA 0.484 56.780 56.287 0.015 0.000 1.026 43 K CB -0.058 32.431 32.500 -0.018 0.000 0.809 43 K HN 0.637 nan 8.250 nan 0.000 0.504 44 G N 1.629 110.513 108.800 0.141 0.000 2.143 44 G HA2 -0.297 3.635 3.960 -0.047 0.000 0.249 44 G HA3 -0.297 3.635 3.960 -0.047 0.000 0.249 44 G C -0.264 174.854 174.900 0.363 0.000 0.981 44 G CA -0.079 45.149 45.100 0.214 0.000 0.665 44 G HN 0.343 nan 8.290 nan 0.000 0.528 45 Q N -0.688 119.317 119.800 0.342 0.000 2.340 45 Q HA 0.570 4.881 4.340 -0.047 0.000 0.249 45 Q C 0.245 176.601 176.000 0.593 0.000 0.957 45 Q CA -0.579 55.479 55.803 0.425 0.000 0.882 45 Q CB 1.567 30.525 28.738 0.366 0.000 1.235 45 Q HN 0.396 nan 8.270 nan 0.000 0.439 46 L N 2.933 124.399 121.223 0.405 0.000 2.326 46 L HA 0.288 4.600 4.340 -0.047 0.000 0.278 46 L C -1.193 175.642 176.870 -0.059 0.000 1.092 46 L CA -0.426 54.412 54.840 -0.003 0.000 0.810 46 L CB 0.793 42.825 42.059 -0.046 0.000 1.153 46 L HN 0.507 nan 8.230 nan 0.000 0.439 47 L N 6.612 127.601 121.223 -0.390 0.000 2.278 47 L HA 0.487 4.798 4.340 -0.047 0.000 0.287 47 L C -0.810 175.802 176.870 -0.430 0.000 1.072 47 L CA 0.179 54.580 54.840 -0.732 0.000 0.819 47 L CB 0.901 42.303 42.059 -1.095 0.000 1.176 47 L HN 0.448 nan 8.230 nan 0.000 0.435 48 V N 4.164 123.927 119.914 -0.251 0.000 2.483 48 V HA 0.698 4.790 4.120 -0.047 0.000 0.295 48 V C 0.356 176.509 176.094 0.098 0.000 1.035 48 V CA -0.279 61.972 62.300 -0.081 0.000 0.896 48 V CB 1.761 33.597 31.823 0.022 0.000 0.986 48 V HN 0.915 nan 8.190 nan 0.000 0.447 49 T N 1.823 116.415 114.554 0.064 0.000 2.930 49 T HA 0.689 5.011 4.350 -0.047 0.000 0.290 49 T C -0.574 174.012 174.700 -0.190 0.000 1.052 49 T CA -0.943 61.156 62.100 -0.002 0.000 1.017 49 T CB 2.090 70.874 68.868 -0.139 0.000 1.137 49 T HN 0.602 nan 8.240 nan 0.000 0.511 50 R N 0.685 120.842 120.500 -0.571 0.000 2.343 50 R HA 0.438 4.749 4.340 -0.047 0.000 0.320 50 R C -0.189 175.844 176.300 -0.445 0.000 0.956 50 R CA -0.739 54.821 56.100 -0.900 0.000 0.836 50 R CB 0.866 30.176 30.300 -1.650 0.000 1.151 50 R HN 0.638 nan 8.270 nan 0.000 0.450 51 R N 2.063 122.381 120.500 -0.305 0.000 2.623 51 R HA 0.112 4.424 4.340 -0.047 0.000 0.271 51 R C 0.161 176.368 176.300 -0.155 0.000 1.043 51 R CA 0.196 56.190 56.100 -0.176 0.000 1.083 51 R CB 0.649 30.891 30.300 -0.096 0.000 0.974 51 R HN 0.638 nan 8.270 nan 0.000 0.436 52 A N 2.882 125.639 122.820 -0.105 0.000 2.448 52 A HA 0.016 4.308 4.320 -0.047 0.000 0.239 52 A C 1.248 178.796 177.584 -0.059 0.000 1.080 52 A CA -0.202 51.787 52.037 -0.080 0.000 0.779 52 A CB 0.146 19.117 19.000 -0.048 0.000 1.026 52 A HN 0.845 nan 8.150 nan 0.000 0.499 53 L N 1.388 122.580 121.223 -0.051 0.000 2.456 53 L HA -0.116 4.195 4.340 -0.047 0.000 0.224 53 L C 2.309 179.170 176.870 -0.014 0.000 1.148 53 L CA 1.364 56.183 54.840 -0.035 0.000 0.825 53 L CB -0.299 41.741 42.059 -0.031 0.000 0.937 53 L HN 0.905 nan 8.230 nan 0.000 0.450 54 S N -2.366 113.331 115.700 -0.005 0.000 2.558 54 S HA 0.073 4.515 4.470 -0.047 0.000 0.217 54 S C 0.872 175.497 174.600 0.042 0.000 0.975 54 S CA -0.309 57.904 58.200 0.021 0.000 0.912 54 S CB -0.032 63.181 63.200 0.022 0.000 0.776 54 S HN 0.078 nan 8.310 nan 0.000 0.526 55 K N 2.209 122.619 120.400 0.017 0.000 2.436 55 K HA 0.156 4.448 4.320 -0.047 0.000 0.275 55 K C 0.942 177.541 176.600 -0.002 0.000 0.999 55 K CA -0.003 56.294 56.287 0.015 0.000 0.980 55 K CB 0.869 33.365 32.500 -0.005 0.000 0.919 55 K HN 0.281 nan 8.250 nan 0.000 0.484 56 K N 1.158 121.533 120.400 -0.042 0.000 2.155 56 K HA -0.021 4.270 4.320 -0.047 0.000 0.203 56 K C 0.191 176.717 176.600 -0.124 0.000 1.052 56 K CA 0.925 57.134 56.287 -0.129 0.000 0.948 56 K CB 0.268 32.550 32.500 -0.362 0.000 0.728 56 K HN 0.597 nan 8.250 nan 0.000 0.448 57 A N -0.031 122.741 122.820 -0.080 0.000 2.330 57 A HA 0.380 4.672 4.320 -0.047 0.000 0.327 57 A C -0.825 176.878 177.584 0.198 0.000 1.155 57 A CA -0.549 51.496 52.037 0.014 0.000 0.803 57 A CB 0.133 19.236 19.000 0.172 0.000 1.208 57 A HN 0.451 nan 8.150 nan 0.000 0.477 58 W N 0.856 122.139 121.300 -0.027 0.000 6.486 58 W HA -0.123 4.506 4.660 -0.052 0.000 0.411 58 W C -2.192 174.299 176.519 -0.047 0.000 1.595 58 W CA 0.458 57.797 57.345 -0.011 0.000 1.075 58 W CB -1.973 27.495 29.460 0.013 0.000 2.798 58 W HN 0.529 nan 8.180 nan 0.000 1.534 59 P HA 0.210 nan 4.420 nan 0.000 0.268 59 P C 0.990 178.289 177.300 -0.002 0.000 1.205 59 P CA 1.756 64.862 63.100 0.010 0.000 0.771 59 P CB 0.829 32.517 31.700 -0.019 0.000 0.858 60 G N 1.030 109.796 108.800 -0.057 0.000 2.143 60 G HA2 -0.182 3.749 3.960 -0.047 0.000 0.248 60 G HA3 -0.182 3.749 3.960 -0.047 0.000 0.248 60 G C -0.107 174.718 174.900 -0.124 0.000 0.991 60 G CA -0.084 44.952 45.100 -0.106 0.000 0.689 60 G HN 0.532 nan 8.290 nan 0.000 0.522 61 V N -0.044 119.826 119.914 -0.073 0.000 2.472 61 V HA 0.618 4.710 4.120 -0.047 0.000 0.290 61 V C 0.466 176.493 176.094 -0.112 0.000 1.037 61 V CA -0.947 61.358 62.300 0.009 0.000 0.908 61 V CB 1.235 33.194 31.823 0.226 0.000 0.985 61 V HN 0.298 nan 8.190 nan 0.000 0.454 62 W N 3.056 124.355 121.300 -0.002 0.000 2.253 62 W HA 0.521 5.154 4.660 -0.045 0.000 0.322 62 W C 0.752 177.310 176.519 0.064 0.000 1.342 62 W CA 0.679 58.023 57.345 -0.000 0.000 1.218 62 W CB 1.063 30.478 29.460 -0.076 0.000 1.205 62 W HN 0.672 nan 8.180 nan 0.000 0.551 63 T N 1.683 116.377 114.554 0.233 0.000 2.648 63 T HA 0.272 4.594 4.350 -0.047 0.000 0.304 63 T C -0.144 174.441 174.700 -0.191 0.000 1.312 63 T CA -0.818 61.293 62.100 0.020 0.000 1.023 63 T CB 0.252 69.066 68.868 -0.090 0.000 1.612 63 T HN 0.483 nan 8.240 nan 0.000 0.487 64 N N 0.318 118.728 118.700 -0.484 0.000 2.332 64 N HA 0.297 5.009 4.740 -0.047 0.000 0.285 64 N C 1.220 176.402 175.510 -0.546 0.000 1.292 64 N CA 0.109 52.658 53.050 -0.835 0.000 0.947 64 N CB 0.016 37.433 38.487 -1.785 0.000 1.084 64 N HN 0.366 nan 8.380 nan 0.000 0.529 65 S N -1.510 113.857 115.700 -0.554 0.000 2.357 65 S HA 0.017 4.459 4.470 -0.047 0.000 0.221 65 S C 0.567 175.018 174.600 -0.247 0.000 1.031 65 S CA 0.524 58.510 58.200 -0.357 0.000 0.982 65 S CB -0.130 62.877 63.200 -0.320 0.000 0.853 65 S HN 0.480 nan 8.310 nan 0.000 0.458 66 V N 0.746 120.542 119.914 -0.197 0.000 2.852 66 V HA 0.537 4.628 4.120 -0.047 0.000 0.300 66 V C -1.837 174.165 176.094 -0.152 0.000 1.205 66 V CA -0.923 61.308 62.300 -0.114 0.000 0.940 66 V CB 1.201 33.034 31.823 0.016 0.000 1.047 66 V HN 0.467 nan 8.190 nan 0.000 0.429 67 C N 4.295 123.392 119.300 -0.339 0.000 2.971 67 C HA 1.106 5.537 4.460 -0.047 0.000 0.310 67 C C 0.629 175.039 174.990 -0.966 0.000 1.285 67 C CA 0.026 58.601 59.018 -0.738 0.000 1.593 67 C CB 1.003 28.394 27.740 -0.583 0.000 2.076 67 C HN 1.540 nan 8.230 nan 0.000 0.472 68 G N -0.393 107.452 108.800 -1.591 0.000 2.427 68 G HA2 0.582 4.514 3.960 -0.047 0.000 0.306 68 G HA3 0.582 4.514 3.960 -0.047 0.000 0.306 68 G C -2.315 172.122 174.900 -0.773 0.000 1.280 68 G CA -0.525 44.002 45.100 -0.956 0.000 0.837 68 G HN 0.771 nan 8.290 nan 0.000 0.482 69 H N 0.824 119.914 119.070 0.034 0.000 2.970 69 H HA 0.481 5.016 4.556 -0.034 0.000 0.315 69 H C -2.477 172.964 175.328 0.187 0.000 0.992 69 H CA -1.215 54.914 56.048 0.135 0.000 1.363 69 H CB 2.005 31.822 29.762 0.092 0.000 1.532 69 H HN 0.240 nan 8.280 nan 0.000 0.514 70 P HA -0.034 nan 4.420 nan 0.000 0.269 70 P C -0.227 177.155 177.300 0.137 0.000 1.209 70 P CA -0.199 63.013 63.100 0.188 0.000 0.776 70 P CB 0.861 32.658 31.700 0.162 0.000 0.876 71 Q N 1.250 121.083 119.800 0.056 0.000 2.199 71 Q HA 0.275 4.587 4.340 -0.047 0.000 0.232 71 Q C -0.091 176.051 176.000 0.236 0.000 0.969 71 Q CA -1.057 54.784 55.803 0.064 0.000 0.925 71 Q CB 0.251 28.924 28.738 -0.109 0.000 1.198 71 Q HN 0.292 nan 8.270 nan 0.000 0.494 72 L N 1.322 122.804 121.223 0.431 0.000 2.667 72 L HA -0.014 4.298 4.340 -0.047 0.000 0.278 72 L C 1.447 178.386 176.870 0.114 0.000 1.217 72 L CA 2.235 57.190 54.840 0.191 0.000 0.935 72 L CB -1.029 41.084 42.059 0.091 0.000 1.193 72 L HN 1.000 nan 8.230 nan 0.000 0.493 73 G N 2.609 111.455 108.800 0.077 0.000 2.179 73 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.260 73 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.260 73 G C 0.416 175.339 174.900 0.039 0.000 0.977 73 G CA 0.380 45.510 45.100 0.050 0.000 0.641 73 G HN 0.619 nan 8.290 nan 0.000 0.533 74 E N 1.283 121.510 120.200 0.045 0.000 2.227 74 E HA 0.547 4.869 4.350 -0.047 0.000 0.282 74 E C 1.007 177.607 176.600 -0.000 0.000 1.015 74 E CA 0.051 56.459 56.400 0.013 0.000 0.823 74 E CB 0.697 30.401 29.700 0.007 0.000 1.081 74 E HN 0.469 nan 8.360 nan 0.000 0.396 75 S N 2.976 118.658 115.700 -0.031 0.000 2.579 75 S HA 0.031 4.473 4.470 -0.047 0.000 0.275 75 S C 0.797 175.329 174.600 -0.113 0.000 1.345 75 S CA -0.055 58.116 58.200 -0.048 0.000 1.031 75 S CB 0.886 64.050 63.200 -0.061 0.000 0.892 75 S HN 0.711 nan 8.310 nan 0.000 0.529 76 N N 1.362 119.996 118.700 -0.111 0.000 2.104 76 N HA -0.164 4.547 4.740 -0.047 0.000 0.190 76 N C 1.486 176.635 175.510 -0.601 0.000 1.024 76 N CA 1.700 54.602 53.050 -0.246 0.000 0.853 76 N CB -0.224 38.229 38.487 -0.057 0.000 1.008 76 N HN 0.708 nan 8.380 nan 0.000 0.424 77 E N 0.841 120.721 120.200 -0.534 0.000 2.085 77 E HA -0.155 4.167 4.350 -0.047 0.000 0.194 77 E C 1.298 177.660 176.600 -0.397 0.000 0.994 77 E CA 1.024 57.105 56.400 -0.532 0.000 0.801 77 E CB -0.104 29.419 29.700 -0.294 0.000 0.743 77 E HN 0.303 nan 8.360 nan 0.000 0.453 78 D N -0.187 120.048 120.400 -0.275 0.000 2.178 78 D HA -0.060 4.552 4.640 -0.047 0.000 0.202 78 D C 1.794 177.942 176.300 -0.253 0.000 0.974 78 D CA 1.277 55.156 54.000 -0.202 0.000 0.841 78 D CB -0.271 40.456 40.800 -0.121 0.000 0.953 78 D HN 0.199 nan 8.370 nan 0.000 0.478 79 A N 0.553 123.164 122.820 -0.349 0.000 1.902 79 A HA -0.141 4.151 4.320 -0.047 0.000 0.217 79 A C 2.513 179.694 177.584 -0.672 0.000 1.181 79 A CA 1.208 53.008 52.037 -0.396 0.000 0.623 79 A CB -0.746 18.043 19.000 -0.351 0.000 0.818 79 A HN 0.137 nan 8.150 nan 0.000 0.443 80 V N 0.236 119.507 119.914 -1.072 0.000 2.255 80 V HA -0.300 3.792 4.120 -0.047 0.000 0.247 80 V C 2.433 178.349 176.094 -0.297 0.000 1.051 80 V CA 2.208 63.987 62.300 -0.869 0.000 1.018 80 V CB -0.739 30.664 31.823 -0.700 0.000 0.641 80 V HN 0.582 nan 8.190 nan 0.000 0.445 81 I N -0.348 120.073 120.570 -0.248 0.000 2.208 81 I HA -0.275 3.867 4.170 -0.047 0.000 0.245 81 I C 2.733 178.816 176.117 -0.056 0.000 1.097 81 I CA 1.880 63.113 61.300 -0.112 0.000 1.363 81 I CB -0.421 37.518 38.000 -0.101 0.000 1.051 81 I HN 0.239 nan 8.210 nan 0.000 0.413 82 R N 0.779 121.237 120.500 -0.070 0.000 2.073 82 R HA -0.158 4.154 4.340 -0.047 0.000 0.234 82 R C 2.415 178.757 176.300 0.070 0.000 1.134 82 R CA 1.386 57.483 56.100 -0.005 0.000 0.952 82 R CB -0.038 30.246 30.300 -0.028 0.000 0.850 82 R HN 0.113 nan 8.270 nan 0.000 0.433 83 R N 0.104 120.666 120.500 0.103 0.000 2.148 83 R HA -0.027 4.284 4.340 -0.047 0.000 0.223 83 R C 2.252 178.646 176.300 0.157 0.000 1.088 83 R CA 0.826 57.045 56.100 0.199 0.000 0.985 83 R CB -1.133 29.381 30.300 0.357 0.000 0.880 83 R HN 0.374 nan 8.270 nan 0.000 0.451 84 C N 0.191 119.549 119.300 0.096 0.000 2.432 84 C HA -0.061 4.371 4.460 -0.047 0.000 0.277 84 C C 2.693 177.710 174.990 0.046 0.000 1.249 84 C CA 0.649 59.700 59.018 0.054 0.000 1.725 84 C CB -0.647 27.112 27.740 0.032 0.000 2.028 84 C HN 0.476 nan 8.230 nan 0.000 0.477 85 R N -0.952 119.582 120.500 0.057 0.000 2.073 85 R HA -0.149 4.162 4.340 -0.047 0.000 0.234 85 R C 2.219 178.561 176.300 0.069 0.000 1.134 85 R CA 1.843 57.974 56.100 0.053 0.000 0.952 85 R CB -0.557 29.776 30.300 0.056 0.000 0.850 85 R HN 0.668 nan 8.270 nan 0.000 0.433 86 Y N 1.759 122.057 120.300 -0.004 0.000 2.184 86 Y HA -0.143 4.386 4.550 -0.036 0.000 0.290 86 Y C 1.851 177.741 175.900 -0.016 0.000 1.129 86 Y CA 1.579 59.676 58.100 -0.005 0.000 1.144 86 Y CB 0.184 38.648 38.460 0.005 0.000 0.995 86 Y HN 0.045 nan 8.280 nan 0.000 0.513 87 E N -0.522 119.720 120.200 0.069 0.000 2.122 87 E HA -0.015 4.306 4.350 -0.047 0.000 0.190 87 E C 1.401 177.936 176.600 -0.108 0.000 0.977 87 E CA 1.132 57.509 56.400 -0.038 0.000 0.820 87 E CB 0.108 29.824 29.700 0.027 0.000 0.770 87 E HN 0.434 nan 8.360 nan 0.000 0.462 88 L N -0.640 120.534 121.223 -0.083 0.000 2.966 88 L HA 0.310 4.622 4.340 -0.047 0.000 0.262 88 L C 0.956 177.778 176.870 -0.081 0.000 1.165 88 L CA -0.034 54.738 54.840 -0.115 0.000 0.978 88 L CB 0.881 42.867 42.059 -0.123 0.000 1.337 88 L HN 0.201 nan 8.230 nan 0.000 0.563 89 G N 1.519 110.283 108.800 -0.060 0.000 2.258 89 G HA2 -0.275 3.656 3.960 -0.047 0.000 0.274 89 G HA3 -0.275 3.656 3.960 -0.047 0.000 0.274 89 G C -0.063 174.833 174.900 -0.008 0.000 1.021 89 G CA 0.757 45.836 45.100 -0.035 0.000 0.798 89 G HN 0.223 nan 8.290 nan 0.000 0.507 90 V N -0.454 119.462 119.914 0.003 0.000 2.628 90 V HA 0.685 4.776 4.120 -0.047 0.000 0.306 90 V C -0.262 175.852 176.094 0.033 0.000 1.045 90 V CA -1.126 61.190 62.300 0.027 0.000 0.905 90 V CB 1.857 33.706 31.823 0.043 0.000 0.997 90 V HN 0.256 nan 8.190 nan 0.000 0.436 91 E N 5.347 125.571 120.200 0.039 0.000 2.313 91 E HA 0.519 4.840 4.350 -0.047 0.000 0.272 91 E C -0.425 176.208 176.600 0.055 0.000 1.038 91 E CA -0.064 56.359 56.400 0.038 0.000 0.863 91 E CB 1.902 31.622 29.700 0.032 0.000 1.060 91 E HN 0.745 nan 8.360 nan 0.000 0.402 92 I N -2.588 118.012 120.570 0.051 0.000 3.074 92 I HA 0.513 4.655 4.170 -0.047 0.000 0.310 92 I C 0.227 176.385 176.117 0.069 0.000 1.153 92 I CA -1.071 60.273 61.300 0.074 0.000 0.993 92 I CB 2.048 40.091 38.000 0.071 0.000 1.237 92 I HN 0.331 nan 8.210 nan 0.000 0.443 93 T N -0.150 114.463 114.554 0.098 0.000 2.828 93 T HA 0.444 4.765 4.350 -0.047 0.000 0.290 93 T C -2.544 172.207 174.700 0.084 0.000 1.019 93 T CA -1.427 60.729 62.100 0.093 0.000 1.031 93 T CB 0.149 69.092 68.868 0.126 0.000 1.001 93 T HN 0.501 nan 8.240 nan 0.000 0.531 94 P HA 0.213 nan 4.420 nan 0.000 0.260 94 P C -2.355 175.000 177.300 0.091 0.000 1.185 94 P CA -0.789 62.343 63.100 0.052 0.000 0.763 94 P CB -0.730 31.000 31.700 0.050 0.000 0.776 95 P HA 0.004 nan 4.420 nan 0.000 0.264 95 P C -0.218 177.224 177.300 0.236 0.000 1.193 95 P CA 0.278 63.445 63.100 0.112 0.000 0.763 95 P CB 0.317 31.954 31.700 -0.106 0.000 0.810 96 E N 1.624 122.025 120.200 0.335 0.000 2.204 96 E HA 0.406 4.728 4.350 -0.047 0.000 0.276 96 E C -0.613 176.188 176.600 0.334 0.000 0.974 96 E CA -0.906 55.693 56.400 0.333 0.000 0.815 96 E CB 1.043 30.968 29.700 0.375 0.000 1.119 96 E HN 0.194 nan 8.360 nan 0.000 0.393 97 S N 3.296 119.131 115.700 0.224 0.000 2.528 97 S HA 0.190 4.631 4.470 -0.047 0.000 0.277 97 S C 0.643 175.225 174.600 -0.029 0.000 1.297 97 S CA -0.341 57.858 58.200 -0.002 0.000 1.052 97 S CB 0.243 63.439 63.200 -0.007 0.000 0.917 97 S HN 0.668 nan 8.310 nan 0.000 0.492 98 I N 2.654 123.151 120.570 -0.121 0.000 4.471 98 I HA 0.526 4.667 4.170 -0.047 0.000 0.326 98 I C -0.602 175.494 176.117 -0.035 0.000 1.300 98 I CA -0.198 61.059 61.300 -0.073 0.000 1.237 98 I CB 0.661 38.592 38.000 -0.116 0.000 1.195 98 I HN 0.591 nan 8.210 nan 0.000 0.427 99 Y N 3.527 123.708 120.300 -0.199 0.000 2.532 99 Y HA 0.482 5.006 4.550 -0.045 0.000 0.318 99 Y C -2.654 173.191 175.900 -0.092 0.000 1.138 99 Y CA -3.047 54.976 58.100 -0.127 0.000 1.306 99 Y CB 0.676 39.051 38.460 -0.142 0.000 1.106 99 Y HN -0.018 nan 8.280 nan 0.000 0.588 100 P HA -0.020 nan 4.420 nan 0.000 0.225 100 P C 0.383 177.718 177.300 0.057 0.000 1.156 100 P CA 1.208 64.316 63.100 0.014 0.000 0.787 100 P CB 0.466 32.181 31.700 0.026 0.000 0.802 101 D N -1.490 118.990 120.400 0.134 0.000 2.388 101 D HA 0.011 4.622 4.640 -0.047 0.000 0.221 101 D C 0.145 176.437 176.300 -0.013 0.000 1.133 101 D CA -0.953 53.098 54.000 0.085 0.000 0.831 101 D CB -1.069 39.811 40.800 0.134 0.000 0.962 101 D HN 0.027 nan 8.370 nan 0.000 0.502 102 F N 2.254 121.934 119.950 -0.450 0.000 2.538 102 F HA 0.327 4.826 4.527 -0.047 0.000 0.371 102 F C 0.312 175.980 175.800 -0.221 0.000 1.087 102 F CA -0.216 57.365 58.000 -0.698 0.000 1.250 102 F CB 0.498 38.826 39.000 -1.121 0.000 1.110 102 F HN -0.220 nan 8.300 nan 0.000 0.570 103 R N 6.376 126.381 120.500 -0.825 0.000 2.564 103 R HA 0.352 4.664 4.340 -0.047 0.000 0.284 103 R C -2.148 173.769 176.300 -0.639 0.000 1.031 103 R CA -0.787 54.972 56.100 -0.568 0.000 0.904 103 R CB 2.069 32.231 30.300 -0.229 0.000 1.199 103 R HN 0.907 nan 8.270 nan 0.000 0.443 104 Y N 1.286 121.200 120.300 -0.643 0.000 2.656 104 Y HA 0.453 4.975 4.550 -0.047 0.000 0.334 104 Y C -1.452 174.200 175.900 -0.414 0.000 1.179 104 Y CA -0.960 56.700 58.100 -0.734 0.000 1.050 104 Y CB 2.212 39.849 38.460 -1.371 0.000 1.308 104 Y HN 0.537 nan 8.280 nan 0.000 0.456 105 R N 3.213 123.134 120.500 -0.964 0.000 2.574 105 R HA 0.875 5.187 4.340 -0.047 0.000 0.288 105 R C -2.103 173.705 176.300 -0.820 0.000 1.004 105 R CA -0.443 55.342 56.100 -0.525 0.000 0.895 105 R CB 1.833 31.998 30.300 -0.224 0.000 1.191 105 R HN 0.791 nan 8.270 nan 0.000 0.444 106 A N 1.954 124.627 122.820 -0.244 0.000 2.602 106 A HA 0.689 4.981 4.320 -0.047 0.000 0.290 106 A C -1.372 176.452 177.584 0.399 0.000 1.114 106 A CA -0.669 51.363 52.037 -0.008 0.000 0.683 106 A CB 2.263 21.267 19.000 0.008 0.000 1.281 106 A HN 0.564 nan 8.150 nan 0.000 0.416 107 T N 1.829 116.575 114.554 0.321 0.000 2.841 107 T HA 0.530 4.852 4.350 -0.047 0.000 0.285 107 T C -0.751 173.909 174.700 -0.067 0.000 0.991 107 T CA -0.454 61.705 62.100 0.098 0.000 0.966 107 T CB 1.269 70.154 68.868 0.028 0.000 0.962 107 T HN 0.840 nan 8.240 nan 0.000 0.438 108 D N 2.711 122.729 120.400 -0.638 0.000 2.411 108 D HA 0.249 4.861 4.640 -0.047 0.000 0.251 108 D C -1.765 174.277 176.300 -0.430 0.000 1.201 108 D CA -2.141 51.249 54.000 -1.017 0.000 0.996 108 D CB 0.472 40.085 40.800 -1.977 0.000 1.101 108 D HN 0.102 nan 8.370 nan 0.000 0.504 109 P HA -0.088 nan 4.420 nan 0.000 0.221 109 P C 1.043 178.258 177.300 -0.142 0.000 1.145 109 P CA 1.668 64.679 63.100 -0.148 0.000 0.795 109 P CB 0.044 31.687 31.700 -0.096 0.000 0.775 110 S N -2.070 113.515 115.700 -0.191 0.000 2.556 110 S HA 0.331 4.772 4.470 -0.047 0.000 0.216 110 S C 1.504 176.028 174.600 -0.126 0.000 0.970 110 S CA 0.404 58.523 58.200 -0.135 0.000 0.912 110 S CB -0.892 62.230 63.200 -0.129 0.000 0.790 110 S HN 0.259 nan 8.310 nan 0.000 0.504 111 G N 1.051 109.759 108.800 -0.153 0.000 2.157 111 G HA2 -0.175 3.757 3.960 -0.047 0.000 0.239 111 G HA3 -0.175 3.757 3.960 -0.047 0.000 0.239 111 G C -0.075 174.749 174.900 -0.127 0.000 0.982 111 G CA 0.002 45.033 45.100 -0.116 0.000 0.650 111 G HN 0.484 nan 8.290 nan 0.000 0.527 112 I N 1.464 121.917 120.570 -0.196 0.000 2.496 112 I HA 0.361 4.502 4.170 -0.047 0.000 0.285 112 I C 0.929 176.964 176.117 -0.137 0.000 1.080 112 I CA -0.598 60.609 61.300 -0.155 0.000 1.404 112 I CB 1.125 39.018 38.000 -0.179 0.000 1.403 112 I HN -0.100 nan 8.210 nan 0.000 0.539 113 V N 6.713 126.648 119.914 0.035 0.000 2.532 113 V HA 0.340 4.431 4.120 -0.047 0.000 0.295 113 V C 0.316 176.633 176.094 0.371 0.000 1.041 113 V CA -0.744 61.664 62.300 0.181 0.000 0.926 113 V CB 1.974 33.875 31.823 0.129 0.000 0.992 113 V HN 0.619 nan 8.190 nan 0.000 0.457 114 E N 3.145 123.706 120.200 0.601 0.000 2.195 114 E HA 0.426 4.748 4.350 -0.047 0.000 0.271 114 E C -1.035 175.865 176.600 0.500 0.000 0.923 114 E CA -0.551 56.179 56.400 0.549 0.000 0.790 114 E CB 2.099 32.011 29.700 0.352 0.000 1.155 114 E HN 0.575 nan 8.360 nan 0.000 0.402 115 N N 2.546 121.429 118.700 0.305 0.000 2.607 115 N HA 0.175 4.886 4.740 -0.047 0.000 0.271 115 N C -1.591 173.903 175.510 -0.026 0.000 1.142 115 N CA -0.054 53.099 53.050 0.172 0.000 0.810 115 N CB 0.765 39.328 38.487 0.126 0.000 1.306 115 N HN 0.377 nan 8.380 nan 0.000 0.536 116 E N 0.657 120.909 120.200 0.086 0.000 2.356 116 E HA 0.375 4.696 4.350 -0.047 0.000 0.275 116 E C -0.970 175.615 176.600 -0.026 0.000 0.904 116 E CA -0.940 55.402 56.400 -0.097 0.000 0.757 116 E CB 2.655 32.247 29.700 -0.180 0.000 1.232 116 E HN 0.066 nan 8.360 nan 0.000 0.442 117 V N 1.846 121.725 119.914 -0.057 0.000 2.385 117 V HA 0.141 4.233 4.120 -0.047 0.000 0.269 117 V C -0.470 175.631 176.094 0.011 0.000 1.043 117 V CA -0.291 61.990 62.300 -0.031 0.000 0.906 117 V CB 0.841 32.665 31.823 0.002 0.000 0.995 117 V HN 0.788 nan 8.190 nan 0.000 0.467 118 C N 9.222 128.538 119.300 0.027 0.000 3.328 118 C HA 0.469 4.901 4.460 -0.047 0.000 0.230 118 C C -2.416 172.702 174.990 0.213 0.000 1.232 118 C CA -2.043 57.062 59.018 0.145 0.000 1.431 118 C CB 0.352 28.235 27.740 0.239 0.000 1.818 118 C HN 0.707 nan 8.230 nan 0.000 0.484 119 P HA 0.141 nan 4.420 nan 0.000 0.266 119 P C -0.459 176.841 177.300 0.001 0.000 1.195 119 P CA 0.576 63.702 63.100 0.044 0.000 0.768 119 P CB 0.794 32.539 31.700 0.075 0.000 0.838 120 V N 3.972 123.754 119.914 -0.220 0.000 2.483 120 V HA 0.456 4.547 4.120 -0.047 0.000 0.295 120 V C 0.130 175.939 176.094 -0.476 0.000 1.035 120 V CA -0.182 62.053 62.300 -0.109 0.000 0.896 120 V CB 0.607 32.441 31.823 0.018 0.000 0.986 120 V HN 0.376 nan 8.190 nan 0.000 0.447 121 F N 1.505 121.571 119.950 0.193 0.000 2.631 121 F HA 0.909 5.408 4.527 -0.048 0.000 0.328 121 F C 0.315 176.178 175.800 0.104 0.000 1.067 121 F CA -0.799 57.278 58.000 0.127 0.000 0.969 121 F CB 1.976 41.037 39.000 0.102 0.000 1.332 121 F HN 0.589 nan 8.300 nan 0.000 0.490 122 A N 0.497 123.431 122.820 0.191 0.000 2.475 122 A HA 0.980 5.272 4.320 -0.047 0.000 0.301 122 A C -1.490 176.088 177.584 -0.010 0.000 1.059 122 A CA -0.298 51.691 52.037 -0.080 0.000 0.710 122 A CB 1.516 20.088 19.000 -0.714 0.000 1.288 122 A HN 1.321 nan 8.150 nan 0.000 0.408 123 A N 1.300 124.161 122.820 0.069 0.000 2.602 123 A HA 0.858 5.149 4.320 -0.047 0.000 0.290 123 A C -1.117 176.692 177.584 0.375 0.000 1.114 123 A CA -0.795 51.403 52.037 0.269 0.000 0.683 123 A CB 1.123 20.236 19.000 0.189 0.000 1.281 123 A HN 0.708 nan 8.150 nan 0.000 0.416 124 R N 1.004 121.732 120.500 0.379 0.000 2.474 124 R HA 0.526 4.837 4.340 -0.047 0.000 0.295 124 R C -0.159 176.280 176.300 0.231 0.000 0.980 124 R CA -0.081 56.224 56.100 0.341 0.000 0.934 124 R CB 1.391 31.859 30.300 0.280 0.000 1.101 124 R HN 0.952 nan 8.270 nan 0.000 0.469 125 T N -1.598 113.096 114.554 0.233 0.000 2.913 125 T HA 0.114 4.436 4.350 -0.047 0.000 0.297 125 T C 1.138 175.908 174.700 0.117 0.000 1.029 125 T CA -0.388 61.818 62.100 0.177 0.000 1.104 125 T CB 0.949 69.957 68.868 0.233 0.000 0.964 125 T HN 0.691 nan 8.240 nan 0.000 0.532 126 T N -1.931 112.675 114.554 0.086 0.000 3.091 126 T HA 0.400 4.721 4.350 -0.047 0.000 0.277 126 T C 0.531 175.255 174.700 0.041 0.000 0.996 126 T CA -0.004 62.130 62.100 0.057 0.000 0.897 126 T CB -0.255 68.643 68.868 0.050 0.000 1.109 126 T HN 0.958 nan 8.240 nan 0.000 0.534 127 S N 0.229 115.959 115.700 0.048 0.000 2.671 127 S HA 0.856 5.298 4.470 -0.047 0.000 0.277 127 S C -0.307 174.321 174.600 0.047 0.000 1.165 127 S CA -0.748 57.474 58.200 0.037 0.000 0.822 127 S CB 1.212 64.432 63.200 0.033 0.000 1.150 127 S HN 0.595 nan 8.310 nan 0.000 0.479 128 A N 0.675 123.519 122.820 0.039 0.000 2.346 128 A HA 0.632 4.923 4.320 -0.047 0.000 0.252 128 A C 0.130 177.756 177.584 0.070 0.000 1.089 128 A CA -0.686 51.385 52.037 0.057 0.000 0.797 128 A CB -0.339 18.687 19.000 0.044 0.000 1.047 128 A HN 0.809 nan 8.150 nan 0.000 0.494 129 L N 0.461 121.743 121.223 0.099 0.000 2.417 129 L HA 0.349 4.661 4.340 -0.047 0.000 0.268 129 L C 0.591 177.464 176.870 0.005 0.000 1.158 129 L CA 0.055 54.912 54.840 0.029 0.000 0.819 129 L CB 0.542 42.567 42.059 -0.056 0.000 1.112 129 L HN 0.806 nan 8.230 nan 0.000 0.458 130 Q N 3.180 122.961 119.800 -0.032 0.000 2.397 130 Q HA 0.350 4.662 4.340 -0.047 0.000 0.260 130 Q C -1.100 174.859 176.000 -0.068 0.000 1.002 130 Q CA -0.686 55.099 55.803 -0.030 0.000 0.716 130 Q CB 1.394 30.119 28.738 -0.022 0.000 1.258 130 Q HN 0.439 nan 8.270 nan 0.000 0.477 131 I N 3.086 123.619 120.570 -0.061 0.000 2.496 131 I HA 0.090 4.231 4.170 -0.047 0.000 0.285 131 I C 0.406 176.469 176.117 -0.089 0.000 1.080 131 I CA -0.114 61.132 61.300 -0.089 0.000 1.404 131 I CB 0.627 38.606 38.000 -0.036 0.000 1.403 131 I HN 0.593 nan 8.210 nan 0.000 0.539 132 N N 5.799 124.421 118.700 -0.130 0.000 2.437 132 N HA 0.022 4.734 4.740 -0.047 0.000 0.243 132 N C 0.504 175.951 175.510 -0.105 0.000 1.041 132 N CA -0.376 52.580 53.050 -0.156 0.000 0.940 132 N CB 0.628 38.948 38.487 -0.278 0.000 1.133 132 N HN 0.432 nan 8.380 nan 0.000 0.506 133 D N 1.762 122.119 120.400 -0.072 0.000 2.363 133 D HA -0.070 4.541 4.640 -0.047 0.000 0.226 133 D C 0.053 176.326 176.300 -0.045 0.000 1.020 133 D CA 0.410 54.382 54.000 -0.047 0.000 0.892 133 D CB 0.168 40.951 40.800 -0.028 0.000 0.900 133 D HN 0.389 nan 8.370 nan 0.000 0.531 134 D N 0.239 120.609 120.400 -0.051 0.000 2.347 134 D HA -0.036 4.576 4.640 -0.047 0.000 0.213 134 D C 1.351 177.647 176.300 -0.007 0.000 0.985 134 D CA 0.497 54.483 54.000 -0.022 0.000 0.879 134 D CB 0.508 41.304 40.800 -0.007 0.000 0.919 134 D HN 0.337 nan 8.370 nan 0.000 0.526 135 E N -0.211 119.972 120.200 -0.030 0.000 2.306 135 E HA 0.116 4.438 4.350 -0.047 0.000 0.201 135 E C 0.296 176.859 176.600 -0.062 0.000 0.874 135 E CA 0.287 56.673 56.400 -0.022 0.000 0.972 135 E CB 1.571 31.270 29.700 -0.001 0.000 0.957 135 E HN -0.036 nan 8.360 nan 0.000 0.492 136 V N 3.537 123.405 119.914 -0.076 0.000 2.444 136 V HA 0.200 4.292 4.120 -0.047 0.000 0.294 136 V C 0.833 176.882 176.094 -0.074 0.000 1.022 136 V CA -0.208 62.035 62.300 -0.094 0.000 0.850 136 V CB 1.516 33.281 31.823 -0.097 0.000 0.992 136 V HN 0.211 nan 8.190 nan 0.000 0.426 137 M N 0.785 120.316 119.600 -0.115 0.000 2.414 137 M HA 0.529 4.980 4.480 -0.047 0.000 0.251 137 M C -0.015 176.234 176.300 -0.085 0.000 1.116 137 M CA 0.720 55.964 55.300 -0.094 0.000 1.056 137 M CB 0.632 33.159 32.600 -0.122 0.000 1.388 137 M HN 0.554 nan 8.290 nan 0.000 0.487 138 D N 0.053 120.383 120.400 -0.116 0.000 2.694 138 D HA 0.423 5.035 4.640 -0.047 0.000 0.260 138 D C -1.910 174.412 176.300 0.037 0.000 1.250 138 D CA -0.318 53.643 54.000 -0.064 0.000 0.763 138 D CB 1.574 42.298 40.800 -0.126 0.000 1.311 138 D HN 0.292 nan 8.370 nan 0.000 0.420 139 Y N -0.647 119.699 120.300 0.076 0.000 2.713 139 Y HA 0.712 5.234 4.550 -0.047 0.000 0.335 139 Y C -1.837 174.170 175.900 0.178 0.000 1.222 139 Y CA -0.921 57.251 58.100 0.121 0.000 1.061 139 Y CB 1.155 39.557 38.460 -0.097 0.000 1.314 139 Y HN 0.244 nan 8.280 nan 0.000 0.453 140 Q N 1.046 120.962 119.800 0.193 0.000 2.284 140 Q HA 0.403 4.715 4.340 -0.047 0.000 0.269 140 Q C -2.469 173.525 176.000 -0.009 0.000 1.026 140 Q CA -0.744 55.080 55.803 0.036 0.000 0.831 140 Q CB 1.504 30.223 28.738 -0.032 0.000 1.322 140 Q HN 0.745 nan 8.270 nan 0.000 0.419 141 W N 3.284 124.672 121.300 0.146 0.000 2.322 141 W HA 0.619 5.251 4.660 -0.046 0.000 0.307 141 W C 0.026 176.585 176.519 0.065 0.000 1.220 141 W CA -0.234 57.180 57.345 0.114 0.000 1.210 141 W CB 1.137 30.672 29.460 0.125 0.000 1.223 141 W HN 0.587 nan 8.180 nan 0.000 0.511 142 C N 3.015 122.482 119.300 0.278 0.000 3.291 142 C HA 0.364 4.796 4.460 -0.047 0.000 0.316 142 C C -0.693 174.402 174.990 0.176 0.000 1.391 142 C CA -0.714 58.404 59.018 0.166 0.000 1.394 142 C CB 1.340 29.123 27.740 0.071 0.000 1.744 142 C HN 0.527 nan 8.230 nan 0.000 0.461 143 D N 1.782 122.257 120.400 0.125 0.000 2.351 143 D HA 0.208 4.819 4.640 -0.047 0.000 0.251 143 D C 0.872 177.233 176.300 0.102 0.000 1.137 143 D CA -0.116 53.955 54.000 0.119 0.000 0.879 143 D CB 1.186 42.030 40.800 0.073 0.000 1.181 143 D HN 0.452 nan 8.370 nan 0.000 0.448 144 L N 3.657 124.975 121.223 0.158 0.000 2.127 144 L HA -0.170 4.142 4.340 -0.047 0.000 0.211 144 L C 1.894 178.758 176.870 -0.010 0.000 1.089 144 L CA 1.881 56.808 54.840 0.145 0.000 0.757 144 L CB -0.555 41.653 42.059 0.249 0.000 0.899 144 L HN 0.493 nan 8.230 nan 0.000 0.434 145 A N -0.758 122.020 122.820 -0.070 0.000 1.902 145 A HA -0.218 4.074 4.320 -0.047 0.000 0.217 145 A C 2.000 179.332 177.584 -0.420 0.000 1.181 145 A CA 1.918 53.802 52.037 -0.256 0.000 0.623 145 A CB -0.764 18.123 19.000 -0.187 0.000 0.818 145 A HN 0.541 nan 8.150 nan 0.000 0.443 146 D N -0.283 120.021 120.400 -0.161 0.000 2.117 146 D HA -0.085 4.526 4.640 -0.047 0.000 0.198 146 D C 2.091 178.351 176.300 -0.066 0.000 0.982 146 D CA 1.398 55.368 54.000 -0.049 0.000 0.828 146 D CB -0.470 40.347 40.800 0.029 0.000 0.967 146 D HN 0.226 nan 8.370 nan 0.000 0.464 147 V N 1.344 121.209 119.914 -0.082 0.000 2.343 147 V HA -0.206 3.885 4.120 -0.047 0.000 0.247 147 V C 2.657 178.631 176.094 -0.200 0.000 1.051 147 V CA 1.085 63.305 62.300 -0.134 0.000 1.036 147 V CB -0.461 31.314 31.823 -0.079 0.000 0.654 147 V HN 0.186 nan 8.190 nan 0.000 0.451 148 L N -0.794 120.328 121.223 -0.169 0.000 2.046 148 L HA -0.210 4.102 4.340 -0.047 0.000 0.208 148 L C 2.492 179.304 176.870 -0.098 0.000 1.077 148 L CA 1.926 56.668 54.840 -0.164 0.000 0.747 148 L CB -0.859 41.096 42.059 -0.173 0.000 0.896 148 L HN 0.438 nan 8.230 nan 0.000 0.432 149 H N -0.839 118.190 119.070 -0.068 0.000 2.352 149 H HA -0.133 4.394 4.556 -0.047 0.000 0.299 149 H C 2.297 177.590 175.328 -0.058 0.000 1.097 149 H CA 0.716 56.734 56.048 -0.050 0.000 1.311 149 H CB -0.134 29.611 29.762 -0.028 0.000 1.377 149 H HN 0.400 nan 8.280 nan 0.000 0.504 150 G N 0.722 109.549 108.800 0.045 0.000 2.404 150 G HA2 -0.210 3.722 3.960 -0.047 0.000 0.215 150 G HA3 -0.210 3.722 3.960 -0.047 0.000 0.215 150 G C 1.654 176.543 174.900 -0.019 0.000 1.174 150 G CA 0.842 45.969 45.100 0.044 0.000 0.780 150 G HN 0.287 nan 8.290 nan 0.000 0.537 151 I N 1.063 121.464 120.570 -0.281 0.000 2.264 151 I HA -0.160 3.982 4.170 -0.047 0.000 0.248 151 I C 2.155 178.222 176.117 -0.082 0.000 1.111 151 I CA 1.193 62.335 61.300 -0.264 0.000 1.382 151 I CB -0.137 37.658 38.000 -0.342 0.000 1.060 151 I HN 0.052 nan 8.210 nan 0.000 0.418 152 D N 0.668 121.039 120.400 -0.048 0.000 2.178 152 D HA -0.091 4.521 4.640 -0.047 0.000 0.202 152 D C 2.140 178.446 176.300 0.011 0.000 0.974 152 D CA 1.436 55.433 54.000 -0.005 0.000 0.841 152 D CB -0.002 40.812 40.800 0.023 0.000 0.953 152 D HN 0.375 nan 8.370 nan 0.000 0.478 153 A N -0.170 122.654 122.820 0.006 0.000 1.924 153 A HA 0.062 4.353 4.320 -0.047 0.000 0.211 153 A C 1.314 178.890 177.584 -0.013 0.000 1.198 153 A CA 1.215 53.261 52.037 0.016 0.000 0.657 153 A CB 0.030 19.041 19.000 0.018 0.000 0.852 153 A HN 0.240 nan 8.150 nan 0.000 0.454 154 T N -3.010 111.447 114.554 -0.161 0.000 3.504 154 T HA 0.409 4.730 4.350 -0.047 0.000 0.286 154 T C -2.152 172.148 174.700 -0.668 0.000 1.530 154 T CA -1.265 60.449 62.100 -0.643 0.000 1.652 154 T CB 1.216 69.492 68.868 -0.987 0.000 0.895 154 T HN 0.120 nan 8.240 nan 0.000 0.674 155 P HA -0.100 nan 4.420 nan 0.000 0.218 155 P C 1.770 179.088 177.300 0.029 0.000 1.148 155 P CA 0.980 64.075 63.100 -0.009 0.000 0.822 155 P CB -0.247 31.498 31.700 0.074 0.000 0.784 156 W N 0.035 121.440 121.300 0.175 0.000 2.468 156 W HA 0.159 4.790 4.660 -0.048 0.000 0.262 156 W C 1.373 177.953 176.519 0.102 0.000 1.241 156 W CA 0.550 57.980 57.345 0.142 0.000 1.232 156 W CB -1.761 27.760 29.460 0.102 0.000 1.124 156 W HN -0.060 nan 8.180 nan 0.000 0.597 157 A N -0.070 122.544 122.820 -0.343 0.000 2.208 157 A HA 0.242 4.533 4.320 -0.047 0.000 0.209 157 A C 0.102 177.357 177.584 -0.548 0.000 1.161 157 A CA 0.343 52.104 52.037 -0.460 0.000 0.782 157 A CB -0.598 17.813 19.000 -0.982 0.000 0.816 157 A HN 0.154 nan 8.150 nan 0.000 0.477 158 F N -0.982 118.996 119.950 0.046 0.000 2.618 158 F HA 0.457 4.955 4.527 -0.048 0.000 0.332 158 F C 0.961 176.830 175.800 0.115 0.000 1.061 158 F CA -0.661 57.393 58.000 0.090 0.000 0.974 158 F CB 1.232 40.239 39.000 0.011 0.000 1.310 158 F HN -0.013 nan 8.300 nan 0.000 0.491 159 S N 2.047 117.908 115.700 0.269 0.000 2.568 159 S HA 0.126 4.568 4.470 -0.047 0.000 0.282 159 S C -1.796 172.880 174.600 0.126 0.000 1.338 159 S CA -0.841 57.421 58.200 0.103 0.000 1.045 159 S CB 0.850 64.014 63.200 -0.060 0.000 0.873 159 S HN 0.468 nan 8.310 nan 0.000 0.516 160 P HA -0.023 nan 4.420 nan 0.000 0.221 160 P C 0.614 177.906 177.300 -0.014 0.000 1.150 160 P CA 1.015 64.181 63.100 0.110 0.000 0.800 160 P CB -0.139 31.689 31.700 0.213 0.000 0.787 161 W N -0.377 120.881 121.300 -0.070 0.000 2.418 161 W HA 0.146 4.780 4.660 -0.043 0.000 0.292 161 W C 2.803 179.255 176.519 -0.113 0.000 1.213 161 W CA 0.507 57.835 57.345 -0.029 0.000 1.283 161 W CB -1.329 28.123 29.460 -0.014 0.000 1.119 161 W HN -0.115 nan 8.180 nan 0.000 0.542 162 M N 0.100 119.770 119.600 0.118 0.000 2.080 162 M HA -0.220 4.232 4.480 -0.047 0.000 0.260 162 M C 1.757 178.106 176.300 0.083 0.000 1.068 162 M CA 1.853 57.191 55.300 0.064 0.000 1.109 162 M CB -0.515 32.062 32.600 -0.039 0.000 1.342 162 M HN -0.120 nan 8.290 nan 0.000 0.405 163 V N 1.028 120.961 119.914 0.032 0.000 2.261 163 V HA -0.326 3.765 4.120 -0.047 0.000 0.246 163 V C 2.585 178.638 176.094 -0.068 0.000 1.047 163 V CA 1.722 64.016 62.300 -0.009 0.000 1.015 163 V CB -0.719 31.118 31.823 0.022 0.000 0.642 163 V HN 0.534 nan 8.190 nan 0.000 0.446 164 M N -0.541 118.967 119.600 -0.153 0.000 2.149 164 M HA -0.220 4.231 4.480 -0.047 0.000 0.261 164 M C 2.202 178.382 176.300 -0.199 0.000 1.064 164 M CA 1.739 56.910 55.300 -0.214 0.000 1.102 164 M CB -1.283 31.072 32.600 -0.410 0.000 1.369 164 M HN 0.457 nan 8.290 nan 0.000 0.408 165 Q N -0.151 119.479 119.800 -0.284 0.000 2.046 165 Q HA -0.036 4.276 4.340 -0.047 0.000 0.200 165 Q C 2.204 178.115 176.000 -0.147 0.000 0.975 165 Q CA 1.708 57.380 55.803 -0.217 0.000 0.836 165 Q CB -0.315 28.351 28.738 -0.120 0.000 0.896 165 Q HN 0.593 nan 8.270 nan 0.000 0.428 166 A N 0.759 123.528 122.820 -0.086 0.000 2.121 166 A HA -0.126 4.165 4.320 -0.047 0.000 0.218 166 A C 2.077 179.565 177.584 -0.160 0.000 1.154 166 A CA 1.629 53.563 52.037 -0.172 0.000 0.679 166 A CB -0.561 18.417 19.000 -0.038 0.000 0.795 166 A HN 0.506 nan 8.150 nan 0.000 0.458 167 T N -2.159 112.321 114.554 -0.123 0.000 3.065 167 T HA 0.045 4.366 4.350 -0.047 0.000 0.252 167 T C 0.769 175.391 174.700 -0.131 0.000 1.099 167 T CA 0.066 62.102 62.100 -0.107 0.000 1.063 167 T CB -0.520 68.306 68.868 -0.070 0.000 0.948 167 T HN 0.458 nan 8.240 nan 0.000 0.506 168 N N 2.176 120.769 118.700 -0.179 0.000 2.440 168 N HA -0.028 4.684 4.740 -0.047 0.000 0.265 168 N C 1.394 176.738 175.510 -0.278 0.000 1.239 168 N CA -0.221 52.666 53.050 -0.273 0.000 0.909 168 N CB 0.592 38.727 38.487 -0.587 0.000 1.066 168 N HN 0.081 nan 8.380 nan 0.000 0.474 169 R N 3.948 124.322 120.500 -0.210 0.000 2.143 169 R HA -0.242 4.070 4.340 -0.047 0.000 0.239 169 R C 1.048 177.223 176.300 -0.208 0.000 1.126 169 R CA 2.319 58.313 56.100 -0.176 0.000 0.927 169 R CB -0.439 29.782 30.300 -0.131 0.000 0.860 169 R HN 0.702 nan 8.270 nan 0.000 0.433 170 E N 0.158 120.213 120.200 -0.242 0.000 2.058 170 E HA -0.143 4.178 4.350 -0.047 0.000 0.194 170 E C 2.020 178.466 176.600 -0.256 0.000 0.997 170 E CA 1.610 57.875 56.400 -0.226 0.000 0.801 170 E CB -0.517 29.047 29.700 -0.228 0.000 0.746 170 E HN 0.480 nan 8.360 nan 0.000 0.450 171 A N 1.230 123.826 122.820 -0.374 0.000 1.917 171 A HA -0.271 4.020 4.320 -0.047 0.000 0.219 171 A C 2.222 179.611 177.584 -0.325 0.000 1.182 171 A CA 2.035 53.855 52.037 -0.362 0.000 0.633 171 A CB -0.599 18.137 19.000 -0.440 0.000 0.819 171 A HN 0.176 nan 8.150 nan 0.000 0.448 172 R N -0.695 119.626 120.500 -0.300 0.000 2.096 172 R HA -0.146 4.166 4.340 -0.047 0.000 0.235 172 R C 2.280 178.463 176.300 -0.195 0.000 1.127 172 R CA 1.537 57.480 56.100 -0.262 0.000 0.968 172 R CB -0.198 29.977 30.300 -0.208 0.000 0.861 172 R HN 0.332 nan 8.270 nan 0.000 0.440 173 K N 1.185 121.484 120.400 -0.168 0.000 2.000 173 K HA -0.203 4.088 4.320 -0.047 0.000 0.218 173 K C 2.003 178.538 176.600 -0.109 0.000 1.053 173 K CA 1.999 58.211 56.287 -0.125 0.000 0.946 173 K CB -0.228 32.202 32.500 -0.116 0.000 0.723 173 K HN 0.285 nan 8.250 nan 0.000 0.446 174 R N 0.195 120.627 120.500 -0.113 0.000 2.148 174 R HA -0.010 4.301 4.340 -0.047 0.000 0.227 174 R C 2.557 178.854 176.300 -0.004 0.000 1.103 174 R CA 0.784 56.856 56.100 -0.046 0.000 0.983 174 R CB -0.213 30.066 30.300 -0.035 0.000 0.874 174 R HN 0.180 nan 8.270 nan 0.000 0.451 175 L N 0.111 121.261 121.223 -0.122 0.000 2.056 175 L HA -0.113 4.199 4.340 -0.047 0.000 0.207 175 L C 2.158 178.977 176.870 -0.086 0.000 1.078 175 L CA 1.081 55.846 54.840 -0.125 0.000 0.749 175 L CB -0.277 41.599 42.059 -0.304 0.000 0.901 175 L HN 0.091 nan 8.230 nan 0.000 0.433 176 S N -0.180 115.461 115.700 -0.097 0.000 2.465 176 S HA -0.143 4.299 4.470 -0.047 0.000 0.241 176 S C 1.889 176.429 174.600 -0.099 0.000 1.000 176 S CA 1.026 59.172 58.200 -0.090 0.000 0.964 176 S CB -0.188 62.959 63.200 -0.088 0.000 0.763 176 S HN 0.494 nan 8.310 nan 0.000 0.512 177 A N -0.298 122.471 122.820 -0.084 0.000 2.178 177 A HA 0.271 4.563 4.320 -0.047 0.000 0.211 177 A C 1.257 178.691 177.584 -0.249 0.000 1.157 177 A CA 0.205 52.157 52.037 -0.141 0.000 0.780 177 A CB -0.441 18.474 19.000 -0.142 0.000 0.828 177 A HN 0.456 nan 8.150 nan 0.000 0.476 178 F N 1.377 121.046 119.950 -0.467 0.000 2.802 178 F HA 0.034 4.534 4.527 -0.046 0.000 0.300 178 F C 1.634 177.128 175.800 -0.510 0.000 1.168 178 F CA 0.964 58.594 58.000 -0.616 0.000 1.433 178 F CB -0.289 37.953 39.000 -1.263 0.000 1.115 178 F HN 0.229 nan 8.300 nan 0.000 0.582 179 T N 0.000 114.416 114.554 -0.229 0.000 3.816 179 T HA 0.000 4.322 4.350 -0.047 0.000 0.228 179 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 179 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658