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 2qh1_1_B DATA FIRST_RESID -6 DATA SEQUENCE LVPRGGHMFM RVEKIMNSNF KTVNWNTTVF DAVKIMNENH LYGLVVKDDN DATA SEQUENCE GNDVGLLSER SIIKRFIPRN KKPDEVPIRL VMRKPIPKVK SDYDVKDVAA DATA SEQUENCE YLSENGLERC AVVDDPGRVV GIVTLTDLSR YLSRASITDI LLSHRTKDYQ DATA SEQUENCE HLCPKCGVGV LEPVYNEKGE IKVFRCSNPA CDYEE 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.894 176.870 0.039 0.000 1.165 -6 L CA 0.000 54.862 54.840 0.037 0.000 0.813 -6 L CB 0.000 42.079 42.059 0.034 0.000 0.961 -5 V N 4.798 124.741 119.914 0.049 0.000 2.439 -5 V HA 0.443 4.564 4.120 0.002 0.000 0.271 -5 V C -1.278 174.857 176.094 0.069 0.000 1.040 -5 V CA -1.159 61.172 62.300 0.051 0.000 1.002 -5 V CB 1.256 33.109 31.823 0.051 0.000 1.000 -5 V HN 0.892 nan 8.190 nan 0.000 0.477 -4 P HA 0.252 nan 4.420 nan 0.000 0.268 -4 P C -0.164 177.188 177.300 0.086 0.000 1.204 -4 P CA -0.140 62.994 63.100 0.057 0.000 0.768 -4 P CB 1.066 32.786 31.700 0.033 0.000 0.842 -3 R N 1.229 121.798 120.500 0.115 0.000 2.582 -3 R HA 0.333 4.674 4.340 0.002 0.000 0.285 -3 R C 0.761 177.140 176.300 0.131 0.000 0.940 -3 R CA 0.243 56.452 56.100 0.182 0.000 1.072 -3 R CB 0.487 30.963 30.300 0.293 0.000 1.527 -3 R HN 0.792 nan 8.270 nan 0.000 0.538 -2 G N 0.700 109.494 108.800 -0.010 0.000 2.785 -2 G HA2 -0.177 3.784 3.960 0.002 0.000 0.685 -2 G HA3 -0.177 3.784 3.960 0.002 0.000 0.685 -2 G C 0.056 174.723 174.900 -0.389 0.000 1.480 -2 G CA -0.580 44.413 45.100 -0.179 0.000 0.915 -2 G HN 0.315 nan 8.290 nan 0.000 0.576 -1 G N 0.957 109.496 108.800 -0.435 0.000 2.398 -1 G HA2 0.531 4.492 3.960 0.002 0.000 0.246 -1 G HA3 0.531 4.492 3.960 0.002 0.000 0.246 -1 G C -0.247 174.368 174.900 -0.475 0.000 1.289 -1 G CA 0.123 44.965 45.100 -0.430 0.000 0.869 -1 G HN 0.914 nan 8.290 nan 0.000 0.543 0 H N 1.770 120.975 119.070 0.225 0.000 2.974 0 H HA 0.174 4.732 4.556 0.002 0.000 0.366 0 H C 0.825 176.283 175.328 0.217 0.000 1.155 0 H CA -0.728 55.462 56.048 0.237 0.000 1.186 0 H CB 1.965 31.887 29.762 0.267 0.000 1.799 0 H HN 0.544 nan 8.280 nan 0.000 0.541 1 M N 1.541 121.300 119.600 0.265 0.000 2.086 1 M HA -0.005 4.476 4.480 0.002 0.000 0.261 1 M C -0.441 175.792 176.300 -0.112 0.000 1.067 1 M CA 1.956 57.285 55.300 0.047 0.000 1.116 1 M CB 0.229 32.847 32.600 0.029 0.000 1.348 1 M HN 0.252 nan 8.290 nan 0.000 0.407 2 F N 0.206 120.224 119.950 0.113 0.000 2.432 2 F HA 0.588 5.117 4.527 0.002 0.000 0.329 2 F C -0.214 175.590 175.800 0.008 0.000 1.076 2 F CA -0.737 57.289 58.000 0.044 0.000 1.018 2 F CB 1.633 40.636 39.000 0.005 0.000 1.201 2 F HN 0.080 nan 8.300 nan 0.000 0.489 3 M N 2.818 122.480 119.600 0.105 0.000 2.342 3 M HA 0.219 4.700 4.480 0.002 0.000 0.276 3 M C -1.355 174.901 176.300 -0.073 0.000 1.054 3 M CA -0.523 54.724 55.300 -0.089 0.000 0.930 3 M CB 1.532 33.852 32.600 -0.467 0.000 1.929 3 M HN 0.588 nan 8.290 nan 0.000 0.492 4 R N 3.256 123.723 120.500 -0.054 0.000 2.401 4 R HA 0.401 4.742 4.340 0.002 0.000 0.299 4 R C 0.784 177.053 176.300 -0.052 0.000 1.064 4 R CA 0.288 56.375 56.100 -0.022 0.000 1.000 4 R CB 0.672 30.963 30.300 -0.015 0.000 0.973 4 R HN 0.802 nan 8.270 nan 0.000 0.438 5 V N 2.846 122.750 119.914 -0.017 0.000 2.282 5 V HA -0.302 3.820 4.120 0.002 0.000 0.249 5 V C 2.136 178.209 176.094 -0.035 0.000 1.057 5 V CA 2.238 64.521 62.300 -0.029 0.000 1.032 5 V CB -0.969 30.847 31.823 -0.012 0.000 0.645 5 V HN 0.956 nan 8.190 nan 0.000 0.447 6 E N 0.909 121.093 120.200 -0.026 0.000 2.136 6 E HA -0.332 4.019 4.350 0.002 0.000 0.202 6 E C 2.191 178.782 176.600 -0.015 0.000 1.019 6 E CA 2.163 58.551 56.400 -0.020 0.000 0.819 6 E CB -0.188 29.503 29.700 -0.015 0.000 0.739 6 E HN 0.706 nan 8.360 nan 0.000 0.458 7 K N -0.373 120.011 120.400 -0.028 0.000 2.288 7 K HA -0.103 4.218 4.320 0.002 0.000 0.201 7 K C 1.833 178.425 176.600 -0.013 0.000 1.048 7 K CA 1.227 57.501 56.287 -0.022 0.000 0.956 7 K CB 0.027 32.504 32.500 -0.039 0.000 0.746 7 K HN 0.363 nan 8.250 nan 0.000 0.461 8 I N -2.461 118.092 120.570 -0.028 0.000 4.227 8 I HA 0.130 4.301 4.170 0.002 0.000 0.334 8 I C 0.562 176.699 176.117 0.034 0.000 1.341 8 I CA -0.593 60.715 61.300 0.013 0.000 1.123 8 I CB -0.164 37.830 38.000 -0.010 0.000 1.097 8 I HN -0.099 nan 8.210 nan 0.000 0.399 9 M N 0.476 120.085 119.600 0.015 0.000 2.167 9 M HA 0.260 4.741 4.480 0.002 0.000 0.300 9 M C -0.022 176.305 176.300 0.044 0.000 1.171 9 M CA 0.292 55.604 55.300 0.019 0.000 1.171 9 M CB 0.088 32.685 32.600 -0.005 0.000 1.396 9 M HN 0.125 nan 8.290 nan 0.000 0.466 10 N N 0.766 119.501 118.700 0.059 0.000 2.462 10 N HA 0.204 4.945 4.740 0.002 0.000 0.242 10 N C -0.490 175.119 175.510 0.164 0.000 1.010 10 N CA -0.094 53.010 53.050 0.090 0.000 0.939 10 N CB 0.907 39.448 38.487 0.089 0.000 1.127 10 N HN 0.727 nan 8.380 nan 0.000 0.509 11 S N 2.534 118.314 115.700 0.134 0.000 2.522 11 S HA -0.050 4.421 4.470 0.002 0.000 0.227 11 S C 0.982 175.635 174.600 0.088 0.000 0.986 11 S CA 0.171 58.475 58.200 0.172 0.000 0.929 11 S CB -0.090 63.160 63.200 0.082 0.000 0.769 11 S HN 0.619 nan 8.310 nan 0.000 0.529 12 N N 1.588 120.310 118.700 0.036 0.000 2.558 12 N HA 0.215 4.956 4.740 0.002 0.000 0.281 12 N C -0.275 175.173 175.510 -0.103 0.000 1.219 12 N CA -0.708 52.283 53.050 -0.098 0.000 0.942 12 N CB -0.395 38.059 38.487 -0.057 0.000 1.241 12 N HN 0.288 nan 8.380 nan 0.000 0.511 13 F N -0.566 119.365 119.950 -0.032 0.000 2.440 13 F HA 0.483 5.011 4.527 0.001 0.000 0.323 13 F C 0.284 176.060 175.800 -0.041 0.000 1.192 13 F CA -0.685 57.292 58.000 -0.038 0.000 1.252 13 F CB 0.690 39.667 39.000 -0.038 0.000 1.214 13 F HN -0.226 nan 8.300 nan 0.000 0.578 14 K N 1.011 121.475 120.400 0.108 0.000 2.203 14 K HA 0.526 4.847 4.320 0.002 0.000 0.251 14 K C -1.002 175.680 176.600 0.138 0.000 0.944 14 K CA -0.927 55.368 56.287 0.012 0.000 0.829 14 K CB 2.095 34.581 32.500 -0.023 0.000 1.125 14 K HN 0.730 nan 8.250 nan 0.000 0.430 15 T N 1.371 115.968 114.554 0.072 0.000 2.829 15 T HA 0.458 4.809 4.350 0.002 0.000 0.280 15 T C -0.616 174.107 174.700 0.038 0.000 0.999 15 T CA -0.813 61.344 62.100 0.095 0.000 0.983 15 T CB 1.359 70.293 68.868 0.110 0.000 0.968 15 T HN 0.427 nan 8.240 nan 0.000 0.446 16 V N 0.955 120.894 119.914 0.041 0.000 2.914 16 V HA 0.665 4.786 4.120 0.002 0.000 0.314 16 V C -0.096 176.033 176.094 0.058 0.000 1.084 16 V CA -1.257 61.065 62.300 0.037 0.000 0.963 16 V CB 2.051 33.893 31.823 0.031 0.000 1.025 16 V HN 0.846 nan 8.190 nan 0.000 0.432 17 N N 2.682 121.428 118.700 0.077 0.000 2.518 17 N HA 0.036 4.777 4.740 0.002 0.000 0.266 17 N C 0.778 176.441 175.510 0.256 0.000 1.196 17 N CA 0.063 53.193 53.050 0.134 0.000 0.947 17 N CB 1.234 39.807 38.487 0.143 0.000 1.098 17 N HN 1.082 nan 8.380 nan 0.000 0.450 18 W N 4.395 125.705 121.300 0.017 0.000 2.611 18 W HA 0.015 4.676 4.660 0.001 0.000 0.251 18 W C 0.157 176.694 176.519 0.029 0.000 1.265 18 W CA 0.264 57.622 57.345 0.022 0.000 1.295 18 W CB -1.483 27.992 29.460 0.025 0.000 1.129 18 W HN 0.544 nan 8.180 nan 0.000 0.630 19 N N -0.172 118.683 118.700 0.259 0.000 2.280 19 N HA -0.009 4.732 4.740 0.002 0.000 0.192 19 N C 0.019 175.568 175.510 0.066 0.000 1.109 19 N CA 0.127 53.201 53.050 0.039 0.000 0.855 19 N CB 0.130 38.638 38.487 0.036 0.000 0.974 19 N HN -0.168 nan 8.380 nan 0.000 0.482 20 T N 1.238 115.851 114.554 0.099 0.000 2.928 20 T HA 0.016 4.367 4.350 0.002 0.000 0.305 20 T C 0.914 175.642 174.700 0.047 0.000 1.035 20 T CA -0.011 62.129 62.100 0.068 0.000 1.145 20 T CB 0.842 69.746 68.868 0.060 0.000 0.963 20 T HN 0.194 nan 8.240 nan 0.000 0.545 21 T N -0.027 114.556 114.554 0.048 0.000 2.868 21 T HA 0.202 4.554 4.350 0.002 0.000 0.292 21 T C 1.615 176.316 174.700 0.000 0.000 1.028 21 T CA -0.954 61.172 62.100 0.043 0.000 1.059 21 T CB 0.667 69.590 68.868 0.091 0.000 0.991 21 T HN 0.215 nan 8.240 nan 0.000 0.531 22 V N 1.400 121.270 119.914 -0.074 0.000 2.392 22 V HA -0.088 4.033 4.120 0.002 0.000 0.249 22 V C 2.040 178.051 176.094 -0.138 0.000 1.059 22 V CA 2.012 64.183 62.300 -0.216 0.000 1.051 22 V CB -1.290 30.144 31.823 -0.650 0.000 0.658 22 V HN 0.885 nan 8.190 nan 0.000 0.455 23 F N 1.669 121.508 119.950 -0.184 0.000 2.069 23 F HA -0.226 4.302 4.527 0.001 0.000 0.298 23 F C 2.248 178.005 175.800 -0.072 0.000 1.113 23 F CA 2.248 60.182 58.000 -0.110 0.000 1.214 23 F CB -0.463 38.501 39.000 -0.060 0.000 0.978 23 F HN 0.224 nan 8.300 nan 0.000 0.474 24 D N 0.214 120.568 120.400 -0.077 0.000 2.178 24 D HA -0.088 4.553 4.640 0.002 0.000 0.202 24 D C 2.318 178.520 176.300 -0.163 0.000 0.974 24 D CA 1.277 55.180 54.000 -0.161 0.000 0.841 24 D CB -0.520 40.280 40.800 -0.001 0.000 0.953 24 D HN 0.406 nan 8.370 nan 0.000 0.478 25 A N 0.546 123.297 122.820 -0.114 0.000 1.897 25 A HA -0.086 4.236 4.320 0.002 0.000 0.215 25 A C 2.464 179.973 177.584 -0.125 0.000 1.181 25 A CA 0.805 52.787 52.037 -0.093 0.000 0.620 25 A CB -0.594 18.374 19.000 -0.054 0.000 0.821 25 A HN 0.128 nan 8.150 nan 0.000 0.443 26 V N 0.406 120.226 119.914 -0.157 0.000 2.626 26 V HA -0.237 3.884 4.120 0.002 0.000 0.252 26 V C 2.347 178.328 176.094 -0.188 0.000 1.067 26 V CA 2.106 64.322 62.300 -0.139 0.000 1.081 26 V CB -0.646 31.102 31.823 -0.125 0.000 0.686 26 V HN 0.532 nan 8.190 nan 0.000 0.468 27 K N -0.047 120.180 120.400 -0.289 0.000 2.057 27 K HA -0.121 4.200 4.320 0.002 0.000 0.207 27 K C 2.031 178.508 176.600 -0.205 0.000 1.049 27 K CA 1.554 57.667 56.287 -0.290 0.000 0.931 27 K CB -0.283 31.997 32.500 -0.367 0.000 0.714 27 K HN 0.402 nan 8.250 nan 0.000 0.440 28 I N 0.918 121.381 120.570 -0.177 0.000 2.252 28 I HA -0.286 3.885 4.170 0.002 0.000 0.245 28 I C 2.473 178.479 176.117 -0.185 0.000 1.102 28 I CA 1.251 62.461 61.300 -0.151 0.000 1.385 28 I CB -0.207 37.725 38.000 -0.113 0.000 1.064 28 I HN 0.183 nan 8.210 nan 0.000 0.414 29 M N 0.257 119.742 119.600 -0.192 0.000 2.067 29 M HA -0.204 4.278 4.480 0.002 0.000 0.260 29 M C 2.064 178.132 176.300 -0.387 0.000 1.069 29 M CA 1.795 56.919 55.300 -0.293 0.000 1.117 29 M CB -0.657 31.838 32.600 -0.175 0.000 1.334 29 M HN 0.233 nan 8.290 nan 0.000 0.407 30 N N 0.308 118.872 118.700 -0.226 0.000 2.166 30 N HA -0.182 4.559 4.740 0.002 0.000 0.186 30 N C 1.559 176.837 175.510 -0.385 0.000 1.019 30 N CA 1.245 54.166 53.050 -0.215 0.000 0.856 30 N CB -0.412 38.008 38.487 -0.110 0.000 0.993 30 N HN 0.471 nan 8.380 nan 0.000 0.426 31 E N 0.582 120.606 120.200 -0.294 0.000 2.072 31 E HA -0.082 4.269 4.350 0.002 0.000 0.191 31 E C 0.480 176.914 176.600 -0.276 0.000 0.985 31 E CA 1.003 57.249 56.400 -0.256 0.000 0.801 31 E CB 0.027 29.630 29.700 -0.162 0.000 0.750 31 E HN 0.366 nan 8.360 nan 0.000 0.452 32 N N -0.291 118.256 118.700 -0.255 0.000 2.336 32 N HA 0.018 4.759 4.740 0.002 0.000 0.189 32 N C -0.777 174.665 175.510 -0.113 0.000 1.113 32 N CA 0.173 53.135 53.050 -0.147 0.000 0.858 32 N CB 0.375 38.787 38.487 -0.125 0.000 0.970 32 N HN 0.168 nan 8.380 nan 0.000 0.471 33 H N -0.744 118.179 119.070 -0.245 0.000 2.692 33 H HA -0.167 4.390 4.556 0.002 0.000 0.316 33 H C -0.885 174.161 175.328 -0.469 0.000 1.176 33 H CA 0.381 56.252 56.048 -0.295 0.000 1.142 33 H CB -1.360 28.374 29.762 -0.048 0.000 1.475 33 H HN 0.182 nan 8.280 nan 0.000 0.423 34 L N 0.790 121.616 121.223 -0.663 0.000 2.372 34 L HA 0.284 4.625 4.340 0.002 0.000 0.273 34 L C -0.505 175.979 176.870 -0.643 0.000 0.989 34 L CA -0.553 54.021 54.840 -0.444 0.000 0.841 34 L CB 0.803 42.735 42.059 -0.213 0.000 1.225 34 L HN 0.072 nan 8.230 nan 0.000 0.414 35 Y N 3.842 124.154 120.300 0.019 0.000 2.801 35 Y HA 0.702 5.253 4.550 0.002 0.000 0.318 35 Y C 1.032 176.934 175.900 0.003 0.000 1.073 35 Y CA -0.520 57.585 58.100 0.009 0.000 1.360 35 Y CB 0.864 39.334 38.460 0.017 0.000 1.220 35 Y HN 0.621 nan 8.280 nan 0.000 0.536 36 G N 0.865 109.691 108.800 0.044 0.000 2.608 36 G HA2 0.581 4.542 3.960 0.002 0.000 0.285 36 G HA3 0.581 4.542 3.960 0.002 0.000 0.285 36 G C -1.565 173.342 174.900 0.012 0.000 1.407 36 G CA -0.572 44.547 45.100 0.030 0.000 1.276 36 G HN 0.127 nan 8.290 nan 0.000 0.587 37 L N 1.964 123.194 121.223 0.011 0.000 2.362 37 L HA 0.614 4.955 4.340 0.002 0.000 0.271 37 L C 0.093 176.976 176.870 0.021 0.000 1.002 37 L CA -1.379 53.476 54.840 0.025 0.000 0.818 37 L CB 2.327 44.395 42.059 0.014 0.000 1.298 37 L HN 0.214 nan 8.230 nan 0.000 0.420 38 V N 2.864 122.810 119.914 0.053 0.000 2.649 38 V HA 0.289 4.410 4.120 0.002 0.000 0.292 38 V C 0.050 176.164 176.094 0.033 0.000 1.055 38 V CA -0.409 61.898 62.300 0.012 0.000 1.023 38 V CB 1.849 33.678 31.823 0.011 0.000 0.992 38 V HN 0.428 nan 8.190 nan 0.000 0.480 39 V N 5.328 125.249 119.914 0.011 0.000 2.448 39 V HA 0.504 4.625 4.120 0.002 0.000 0.295 39 V C -0.103 175.981 176.094 -0.017 0.000 1.025 39 V CA -0.940 61.379 62.300 0.031 0.000 0.859 39 V CB 1.610 33.478 31.823 0.075 0.000 0.988 39 V HN 0.819 nan 8.190 nan 0.000 0.431 40 K N 2.495 122.865 120.400 -0.051 0.000 2.259 40 K HA 0.521 4.842 4.320 0.002 0.000 0.249 40 K C -0.721 175.641 176.600 -0.397 0.000 0.942 40 K CA -0.852 55.331 56.287 -0.173 0.000 0.816 40 K CB 2.023 34.451 32.500 -0.121 0.000 1.155 40 K HN 0.883 nan 8.250 nan 0.000 0.428 41 D N 0.041 120.003 120.400 -0.729 0.000 2.425 41 D HA -0.001 4.640 4.640 0.002 0.000 0.274 41 D C 0.262 176.125 176.300 -0.728 0.000 1.242 41 D CA -0.116 52.958 54.000 -1.543 0.000 1.060 41 D CB 0.358 40.074 40.800 -1.806 0.000 1.112 41 D HN 0.336 nan 8.370 nan 0.000 0.561 42 D N -1.500 118.605 120.400 -0.491 0.000 2.363 42 D HA -0.040 4.601 4.640 0.002 0.000 0.220 42 D C 0.235 176.471 176.300 -0.107 0.000 0.994 42 D CA 0.522 54.455 54.000 -0.111 0.000 0.890 42 D CB -0.384 40.477 40.800 0.101 0.000 0.906 42 D HN 0.440 nan 8.370 nan 0.000 0.530 43 N N -0.636 117.958 118.700 -0.176 0.000 2.204 43 N HA 0.218 4.959 4.740 0.002 0.000 0.219 43 N C 0.969 176.406 175.510 -0.123 0.000 1.151 43 N CA 0.125 53.105 53.050 -0.116 0.000 0.867 43 N CB 1.443 39.871 38.487 -0.099 0.000 1.043 43 N HN 0.045 nan 8.380 nan 0.000 0.516 44 G N 0.838 109.545 108.800 -0.154 0.000 2.176 44 G HA2 -0.259 3.703 3.960 0.002 0.000 0.253 44 G HA3 -0.259 3.703 3.960 0.002 0.000 0.253 44 G C -0.343 174.478 174.900 -0.132 0.000 0.979 44 G CA -0.421 44.606 45.100 -0.121 0.000 0.641 44 G HN 0.299 nan 8.290 nan 0.000 0.530 45 N N 1.811 120.401 118.700 -0.183 0.000 2.520 45 N HA 0.270 5.011 4.740 0.002 0.000 0.273 45 N C -0.676 174.729 175.510 -0.174 0.000 1.155 45 N CA -0.022 52.929 53.050 -0.165 0.000 0.967 45 N CB 0.762 39.140 38.487 -0.181 0.000 1.092 45 N HN 0.203 nan 8.380 nan 0.000 0.457 46 D N 1.601 121.930 120.400 -0.119 0.000 2.344 46 D HA 0.032 4.674 4.640 0.002 0.000 0.253 46 D C 1.365 177.608 176.300 -0.096 0.000 1.255 46 D CA -0.062 53.877 54.000 -0.102 0.000 0.894 46 D CB 1.011 41.757 40.800 -0.090 0.000 1.067 46 D HN 0.337 nan 8.370 nan 0.000 0.492 47 V N 0.590 120.448 119.914 -0.092 0.000 3.660 47 V HA 0.492 4.613 4.120 0.002 0.000 0.276 47 V C 0.807 176.911 176.094 0.016 0.000 1.317 47 V CA 0.491 62.769 62.300 -0.038 0.000 1.097 47 V CB 0.425 32.228 31.823 -0.032 0.000 0.863 47 V HN 0.507 nan 8.190 nan 0.000 0.438 48 G N -0.533 108.266 108.800 -0.003 0.000 2.430 48 G HA2 0.549 4.510 3.960 0.002 0.000 0.300 48 G HA3 0.549 4.510 3.960 0.002 0.000 0.300 48 G C -2.263 172.614 174.900 -0.038 0.000 1.330 48 G CA -0.409 44.687 45.100 -0.008 0.000 0.813 48 G HN 0.339 nan 8.290 nan 0.000 0.487 49 L N 0.074 121.260 121.223 -0.063 0.000 2.438 49 L HA 0.771 5.112 4.340 0.002 0.000 0.270 49 L C -1.451 175.396 176.870 -0.037 0.000 0.972 49 L CA -1.006 53.792 54.840 -0.069 0.000 0.831 49 L CB 1.895 43.880 42.059 -0.125 0.000 1.273 49 L HN 0.615 nan 8.230 nan 0.000 0.405 50 L N 4.710 125.931 121.223 -0.003 0.000 2.272 50 L HA 0.627 4.969 4.340 0.002 0.000 0.289 50 L C -0.137 176.752 176.870 0.032 0.000 1.032 50 L CA 0.399 55.254 54.840 0.024 0.000 0.810 50 L CB 1.543 43.621 42.059 0.032 0.000 1.205 50 L HN 0.726 nan 8.230 nan 0.000 0.422 51 S N 1.959 117.690 115.700 0.052 0.000 2.709 51 S HA 0.501 4.972 4.470 0.002 0.000 0.302 51 S C 0.603 175.268 174.600 0.108 0.000 1.127 51 S CA -0.732 57.514 58.200 0.077 0.000 0.905 51 S CB 1.291 64.528 63.200 0.060 0.000 1.151 51 S HN 0.684 nan 8.310 nan 0.000 0.510 52 E N 0.303 120.578 120.200 0.126 0.000 2.051 52 E HA -0.176 4.175 4.350 0.002 0.000 0.192 52 E C 2.001 178.674 176.600 0.121 0.000 0.991 52 E CA 1.031 57.499 56.400 0.113 0.000 0.799 52 E CB -0.186 29.551 29.700 0.062 0.000 0.748 52 E HN 0.556 nan 8.360 nan 0.000 0.449 53 R N 1.269 121.858 120.500 0.149 0.000 2.096 53 R HA -0.125 4.216 4.340 0.002 0.000 0.235 53 R C 2.299 178.685 176.300 0.144 0.000 1.127 53 R CA 1.905 58.097 56.100 0.152 0.000 0.968 53 R CB -0.655 29.776 30.300 0.219 0.000 0.861 53 R HN 0.178 nan 8.270 nan 0.000 0.440 54 S N -0.480 115.310 115.700 0.150 0.000 2.399 54 S HA -0.113 4.358 4.470 0.002 0.000 0.231 54 S C 2.079 176.777 174.600 0.164 0.000 1.022 54 S CA 1.344 59.640 58.200 0.160 0.000 0.983 54 S CB -0.482 62.807 63.200 0.150 0.000 0.803 54 S HN 0.385 nan 8.310 nan 0.000 0.480 55 I N 1.128 121.795 120.570 0.160 0.000 2.286 55 I HA -0.089 4.082 4.170 0.002 0.000 0.245 55 I C 2.185 178.456 176.117 0.257 0.000 1.104 55 I CA 0.905 62.331 61.300 0.211 0.000 1.397 55 I CB -0.294 37.793 38.000 0.144 0.000 1.072 55 I HN 0.280 nan 8.210 nan 0.000 0.417 56 I N 0.614 121.292 120.570 0.180 0.000 2.353 56 I HA -0.185 3.986 4.170 0.002 0.000 0.248 56 I C 2.372 178.568 176.117 0.131 0.000 1.119 56 I CA 1.450 62.839 61.300 0.148 0.000 1.417 56 I CB -0.989 37.073 38.000 0.102 0.000 1.078 56 I HN 0.233 nan 8.210 nan 0.000 0.421 57 K N 0.652 121.132 120.400 0.134 0.000 2.137 57 K HA 0.058 4.379 4.320 0.002 0.000 0.202 57 K C 2.048 178.748 176.600 0.167 0.000 1.052 57 K CA 0.726 57.093 56.287 0.132 0.000 0.961 57 K CB 0.182 32.754 32.500 0.119 0.000 0.741 57 K HN 0.363 nan 8.250 nan 0.000 0.452 58 R N -1.296 119.305 120.500 0.168 0.000 2.279 58 R HA 0.115 4.456 4.340 0.002 0.000 0.195 58 R C 1.919 178.356 176.300 0.230 0.000 0.905 58 R CA 0.081 56.293 56.100 0.186 0.000 1.044 58 R CB 0.041 30.346 30.300 0.009 0.000 1.056 58 R HN 0.065 nan 8.270 nan 0.000 0.535 59 F N 1.764 121.775 119.950 0.101 0.000 2.243 59 F HA 0.091 4.619 4.527 0.001 0.000 0.287 59 F C 1.962 177.816 175.800 0.089 0.000 1.067 59 F CA 0.653 58.709 58.000 0.092 0.000 1.304 59 F CB -0.082 38.966 39.000 0.081 0.000 1.087 59 F HN -0.283 nan 8.300 nan 0.000 0.513 60 I N 1.829 122.277 120.570 -0.204 0.000 2.151 60 I HA -0.214 3.957 4.170 0.002 0.000 0.243 60 I C -0.420 175.551 176.117 -0.243 0.000 1.080 60 I CA 1.619 62.733 61.300 -0.309 0.000 1.339 60 I CB -2.874 35.118 38.000 -0.014 0.000 1.039 60 I HN 0.155 nan 8.210 nan 0.000 0.409 61 P HA -0.114 nan 4.420 nan 0.000 0.223 61 P C 1.615 178.872 177.300 -0.072 0.000 1.144 61 P CA 1.229 64.312 63.100 -0.028 0.000 0.783 61 P CB -0.138 31.608 31.700 0.077 0.000 0.771 62 R N -1.539 118.872 120.500 -0.148 0.000 2.193 62 R HA 0.003 4.344 4.340 0.002 0.000 0.213 62 R C 0.402 176.605 176.300 -0.162 0.000 1.055 62 R CA 0.358 56.378 56.100 -0.133 0.000 0.995 62 R CB -0.727 29.509 30.300 -0.108 0.000 0.893 62 R HN 0.074 nan 8.270 nan 0.000 0.459 63 N N 1.007 119.562 118.700 -0.242 0.000 2.708 63 N HA -0.151 4.590 4.740 0.002 0.000 0.255 63 N C -1.513 173.914 175.510 -0.138 0.000 1.046 63 N CA 0.824 53.766 53.050 -0.180 0.000 0.715 63 N CB -0.419 38.011 38.487 -0.095 0.000 0.895 63 N HN 0.042 nan 8.380 nan 0.000 0.545 64 K N 0.653 120.943 120.400 -0.183 0.000 2.444 64 K HA 0.391 4.712 4.320 0.002 0.000 0.252 64 K C 0.079 176.731 176.600 0.086 0.000 0.993 64 K CA -0.773 55.495 56.287 -0.032 0.000 0.847 64 K CB 0.969 33.482 32.500 0.022 0.000 1.340 64 K HN 0.148 nan 8.250 nan 0.000 0.446 65 K N 2.203 122.680 120.400 0.128 0.000 2.382 65 K HA 0.055 4.376 4.320 0.002 0.000 0.275 65 K C -1.459 175.337 176.600 0.325 0.000 1.009 65 K CA -1.304 55.090 56.287 0.177 0.000 0.970 65 K CB 0.402 32.936 32.500 0.057 0.000 0.934 65 K HN 0.230 nan 8.250 nan 0.000 0.479 66 P HA -0.196 nan 4.420 nan 0.000 0.223 66 P C 0.251 177.607 177.300 0.093 0.000 1.144 66 P CA 1.318 64.496 63.100 0.129 0.000 0.783 66 P CB 0.166 31.882 31.700 0.026 0.000 0.771 67 D N -0.422 120.014 120.400 0.061 0.000 2.340 67 D HA -0.067 4.574 4.640 0.002 0.000 0.220 67 D C 1.106 177.432 176.300 0.045 0.000 1.039 67 D CA 0.326 54.345 54.000 0.031 0.000 0.866 67 D CB -0.494 40.225 40.800 -0.134 0.000 0.913 67 D HN 0.231 nan 8.370 nan 0.000 0.523 68 E N -0.347 119.904 120.200 0.084 0.000 2.498 68 E HA 0.176 4.527 4.350 0.002 0.000 0.203 68 E C -0.326 176.335 176.600 0.102 0.000 1.013 68 E CA -0.059 56.388 56.400 0.077 0.000 0.927 68 E CB 1.709 31.453 29.700 0.073 0.000 1.012 68 E HN 0.053 nan 8.360 nan 0.000 0.482 69 V N 3.980 123.979 119.914 0.141 0.000 2.407 69 V HA 0.251 4.372 4.120 0.002 0.000 0.291 69 V C -2.368 173.775 176.094 0.081 0.000 1.018 69 V CA -2.125 60.265 62.300 0.150 0.000 0.842 69 V CB 1.675 33.696 31.823 0.329 0.000 0.996 69 V HN -0.005 nan 8.190 nan 0.000 0.426 70 P HA 0.219 nan 4.420 nan 0.000 0.275 70 P C 1.168 178.487 177.300 0.032 0.000 1.227 70 P CA -0.182 62.926 63.100 0.014 0.000 0.781 70 P CB 1.133 32.805 31.700 -0.047 0.000 0.906 71 I N 1.971 122.565 120.570 0.040 0.000 2.700 71 I HA -0.248 3.923 4.170 0.002 0.000 0.261 71 I C 2.147 178.315 176.117 0.085 0.000 1.219 71 I CA 0.764 62.099 61.300 0.058 0.000 1.463 71 I CB -0.805 37.228 38.000 0.056 0.000 1.092 71 I HN 0.269 nan 8.210 nan 0.000 0.452 72 R N 2.294 122.839 120.500 0.075 0.000 2.159 72 R HA -0.088 4.253 4.340 0.002 0.000 0.237 72 R C 1.783 178.125 176.300 0.071 0.000 1.131 72 R CA 1.471 57.627 56.100 0.093 0.000 0.982 72 R CB -0.881 29.382 30.300 -0.062 0.000 0.868 72 R HN 0.455 nan 8.270 nan 0.000 0.453 73 L N 0.986 122.238 121.223 0.049 0.000 2.599 73 L HA 0.071 4.412 4.340 0.002 0.000 0.230 73 L C 1.477 178.370 176.870 0.039 0.000 1.141 73 L CA 0.006 54.877 54.840 0.052 0.000 0.877 73 L CB 0.399 42.501 42.059 0.073 0.000 1.009 73 L HN 0.038 nan 8.230 nan 0.000 0.447 74 V N -1.387 118.573 119.914 0.076 0.000 3.219 74 V HA 0.056 4.177 4.120 0.002 0.000 0.240 74 V C 1.223 177.391 176.094 0.123 0.000 1.222 74 V CA 0.013 62.368 62.300 0.093 0.000 1.181 74 V CB 0.327 32.231 31.823 0.134 0.000 0.941 74 V HN 0.343 nan 8.190 nan 0.000 0.471 75 M N 0.899 120.570 119.600 0.117 0.000 2.243 75 M HA 0.235 4.716 4.480 0.002 0.000 0.309 75 M C 0.005 176.372 176.300 0.113 0.000 1.050 75 M CA 0.482 55.843 55.300 0.102 0.000 1.139 75 M CB 0.097 32.747 32.600 0.082 0.000 1.457 75 M HN 0.013 nan 8.290 nan 0.000 0.440 76 R N 3.276 123.760 120.500 -0.025 0.000 2.389 76 R HA 0.372 4.713 4.340 0.002 0.000 0.295 76 R C -0.597 175.605 176.300 -0.164 0.000 1.075 76 R CA -0.060 55.868 56.100 -0.286 0.000 1.005 76 R CB 0.023 30.016 30.300 -0.512 0.000 0.987 76 R HN 0.845 nan 8.270 nan 0.000 0.452 77 K N 1.859 122.206 120.400 -0.088 0.000 2.542 77 K HA 0.513 4.834 4.320 0.002 0.000 0.259 77 K C -3.073 173.602 176.600 0.126 0.000 0.932 77 K CA -2.017 54.309 56.287 0.065 0.000 0.820 77 K CB 2.230 34.782 32.500 0.086 0.000 1.345 77 K HN 0.102 nan 8.250 nan 0.000 0.432 78 P HA 0.004 nan 4.420 nan 0.000 0.271 78 P C -0.109 177.251 177.300 0.099 0.000 1.233 78 P CA -0.442 62.713 63.100 0.092 0.000 0.789 78 P CB 0.441 32.183 31.700 0.070 0.000 0.951 79 I N 2.714 123.293 120.570 0.015 0.000 2.741 79 I HA 0.009 4.180 4.170 0.002 0.000 0.288 79 I C -2.076 174.021 176.117 -0.033 0.000 1.192 79 I CA -1.560 59.710 61.300 -0.051 0.000 1.426 79 I CB 0.421 38.375 38.000 -0.077 0.000 1.367 79 I HN 0.234 nan 8.210 nan 0.000 0.563 80 P HA 0.194 nan 4.420 nan 0.000 0.271 80 P C -1.666 175.625 177.300 -0.014 0.000 1.216 80 P CA -0.155 62.947 63.100 0.002 0.000 0.771 80 P CB 0.567 32.131 31.700 -0.227 0.000 0.864 81 K N 0.707 121.062 120.400 -0.074 0.000 2.579 81 K HA 0.717 5.038 4.320 0.002 0.000 0.284 81 K C -1.464 174.701 176.600 -0.724 0.000 0.990 81 K CA -1.046 55.048 56.287 -0.322 0.000 0.880 81 K CB 1.489 33.843 32.500 -0.243 0.000 1.488 81 K HN 0.183 nan 8.250 nan 0.000 0.425 82 V N -2.106 117.412 119.914 -0.660 0.000 3.078 82 V HA 0.600 4.721 4.120 0.002 0.000 0.311 82 V C -0.957 174.696 176.094 -0.735 0.000 1.138 82 V CA -1.218 60.508 62.300 -0.958 0.000 1.007 82 V CB 1.851 33.110 31.823 -0.940 0.000 1.045 82 V HN 0.710 nan 8.190 nan 0.000 0.432 83 K N 1.584 121.432 120.400 -0.920 0.000 2.237 83 K HA 0.316 4.637 4.320 0.002 0.000 0.270 83 K C 1.542 178.003 176.600 -0.231 0.000 1.015 83 K CA 0.620 56.669 56.287 -0.397 0.000 0.949 83 K CB 1.635 34.044 32.500 -0.152 0.000 0.976 83 K HN 1.086 nan 8.250 nan 0.000 0.472 84 S N 0.478 116.106 115.700 -0.120 0.000 2.440 84 S HA -0.170 4.301 4.470 0.002 0.000 0.238 84 S C 0.898 175.501 174.600 0.006 0.000 1.010 84 S CA 1.500 59.664 58.200 -0.060 0.000 0.972 84 S CB -0.175 62.997 63.200 -0.047 0.000 0.774 84 S HN 0.667 nan 8.310 nan 0.000 0.501 85 D N -1.027 119.407 120.400 0.058 0.000 2.339 85 D HA 0.025 4.667 4.640 0.002 0.000 0.217 85 D C -0.195 176.208 176.300 0.172 0.000 1.050 85 D CA -0.469 53.586 54.000 0.091 0.000 0.856 85 D CB -0.688 40.153 40.800 0.068 0.000 0.922 85 D HN 0.345 nan 8.370 nan 0.000 0.518 86 Y N 1.706 121.986 120.300 -0.034 0.000 2.497 86 Y HA 0.204 4.754 4.550 0.002 0.000 0.334 86 Y C 0.865 176.761 175.900 -0.006 0.000 1.199 86 Y CA -0.901 57.186 58.100 -0.022 0.000 1.425 86 Y CB 0.357 38.792 38.460 -0.042 0.000 1.291 86 Y HN -0.080 nan 8.280 nan 0.000 0.562 87 D N 0.851 121.309 120.400 0.096 0.000 2.344 87 D HA 0.133 4.774 4.640 0.002 0.000 0.244 87 D C 1.160 177.505 176.300 0.075 0.000 1.134 87 D CA -0.108 53.944 54.000 0.087 0.000 0.930 87 D CB 1.126 41.998 40.800 0.119 0.000 1.175 87 D HN 0.314 nan 8.370 nan 0.000 0.437 88 V N 1.467 121.400 119.914 0.031 0.000 2.392 88 V HA -0.226 3.895 4.120 0.002 0.000 0.249 88 V C 2.173 178.291 176.094 0.041 0.000 1.059 88 V CA 2.007 64.327 62.300 0.032 0.000 1.051 88 V CB -0.988 30.843 31.823 0.012 0.000 0.658 88 V HN 0.705 nan 8.190 nan 0.000 0.455 89 K N 0.590 120.986 120.400 -0.005 0.000 2.063 89 K HA -0.264 4.057 4.320 0.002 0.000 0.208 89 K C 1.832 178.449 176.600 0.029 0.000 1.048 89 K CA 2.287 58.565 56.287 -0.015 0.000 0.928 89 K CB -0.421 32.032 32.500 -0.077 0.000 0.713 89 K HN 0.528 nan 8.250 nan 0.000 0.442 90 D N 0.432 120.848 120.400 0.026 0.000 2.144 90 D HA -0.109 4.532 4.640 0.002 0.000 0.200 90 D C 1.993 178.435 176.300 0.237 0.000 0.978 90 D CA 0.898 54.915 54.000 0.028 0.000 0.833 90 D CB -0.085 40.559 40.800 -0.259 0.000 0.961 90 D HN 0.073 nan 8.370 nan 0.000 0.470 91 V N 1.322 121.397 119.914 0.269 0.000 2.358 91 V HA -0.199 3.922 4.120 0.002 0.000 0.246 91 V C 2.524 178.749 176.094 0.218 0.000 1.047 91 V CA 1.642 64.105 62.300 0.273 0.000 1.035 91 V CB -0.808 31.114 31.823 0.165 0.000 0.658 91 V HN 0.175 nan 8.190 nan 0.000 0.452 92 A N 0.282 123.187 122.820 0.141 0.000 1.883 92 A HA -0.184 4.137 4.320 0.002 0.000 0.217 92 A C 2.444 180.093 177.584 0.107 0.000 1.186 92 A CA 2.316 54.413 52.037 0.101 0.000 0.624 92 A CB -0.880 18.157 19.000 0.063 0.000 0.822 92 A HN 0.581 nan 8.150 nan 0.000 0.444 93 A N -1.678 121.213 122.820 0.119 0.000 1.933 93 A HA -0.118 4.203 4.320 0.002 0.000 0.218 93 A C 2.154 179.824 177.584 0.143 0.000 1.175 93 A CA 1.746 53.849 52.037 0.110 0.000 0.628 93 A CB -0.790 18.270 19.000 0.099 0.000 0.814 93 A HN 0.765 nan 8.150 nan 0.000 0.444 94 Y N 0.542 120.904 120.300 0.103 0.000 2.163 94 Y HA -0.145 4.406 4.550 0.002 0.000 0.288 94 Y C 1.977 177.927 175.900 0.083 0.000 1.136 94 Y CA 1.804 59.969 58.100 0.108 0.000 1.147 94 Y CB -0.328 38.210 38.460 0.131 0.000 0.987 94 Y HN 0.214 nan 8.280 nan 0.000 0.509 95 L N -0.969 120.285 121.223 0.053 0.000 1.994 95 L HA -0.253 4.088 4.340 0.002 0.000 0.208 95 L C 2.811 179.648 176.870 -0.054 0.000 1.071 95 L CA 1.782 56.598 54.840 -0.039 0.000 0.745 95 L CB -1.075 41.013 42.059 0.049 0.000 0.892 95 L HN 0.238 nan 8.230 nan 0.000 0.431 96 S N -0.147 115.552 115.700 -0.000 0.000 2.370 96 S HA -0.258 4.213 4.470 0.002 0.000 0.226 96 S C 1.927 176.523 174.600 -0.006 0.000 1.033 96 S CA 1.826 60.035 58.200 0.014 0.000 1.011 96 S CB -0.163 63.055 63.200 0.029 0.000 0.852 96 S HN 0.461 nan 8.310 nan 0.000 0.457 97 E N 1.779 121.959 120.200 -0.034 0.000 2.160 97 E HA -0.078 4.273 4.350 0.002 0.000 0.195 97 E C 1.405 177.968 176.600 -0.061 0.000 0.991 97 E CA 1.551 57.927 56.400 -0.040 0.000 0.810 97 E CB -0.349 29.328 29.700 -0.038 0.000 0.742 97 E HN 0.563 nan 8.360 nan 0.000 0.466 98 N N -0.605 118.024 118.700 -0.118 0.000 2.236 98 N HA 0.102 4.843 4.740 0.002 0.000 0.196 98 N C 0.393 175.944 175.510 0.068 0.000 1.114 98 N CA 0.693 53.720 53.050 -0.038 0.000 0.859 98 N CB 0.955 39.384 38.487 -0.097 0.000 0.982 98 N HN 0.297 nan 8.380 nan 0.000 0.493 99 G N 1.484 110.317 108.800 0.054 0.000 2.249 99 G HA2 -0.270 3.691 3.960 0.002 0.000 0.273 99 G HA3 -0.270 3.691 3.960 0.002 0.000 0.273 99 G C -0.055 174.986 174.900 0.236 0.000 1.036 99 G CA 0.337 45.513 45.100 0.127 0.000 0.824 99 G HN 0.239 nan 8.290 nan 0.000 0.504 100 L N -1.357 119.933 121.223 0.111 0.000 2.358 100 L HA 0.706 5.047 4.340 0.002 0.000 0.268 100 L C 1.138 177.955 176.870 -0.088 0.000 1.032 100 L CA -0.512 54.354 54.840 0.043 0.000 0.805 100 L CB 1.364 43.388 42.059 -0.059 0.000 1.253 100 L HN 0.288 nan 8.230 nan 0.000 0.452 101 E N -0.236 119.816 120.200 -0.248 0.000 2.641 101 E HA 0.190 4.541 4.350 0.002 0.000 0.224 101 E C -0.240 176.283 176.600 -0.129 0.000 0.951 101 E CA -0.520 55.720 56.400 -0.267 0.000 1.102 101 E CB 0.522 29.904 29.700 -0.529 0.000 1.091 101 E HN 0.527 nan 8.360 nan 0.000 0.507 102 R N -0.503 119.943 120.500 -0.091 0.000 2.687 102 R HA 0.720 5.061 4.340 0.002 0.000 0.265 102 R C -1.289 174.984 176.300 -0.044 0.000 1.048 102 R CA -0.488 55.583 56.100 -0.048 0.000 0.884 102 R CB 0.862 31.137 30.300 -0.042 0.000 1.258 102 R HN 0.278 nan 8.270 nan 0.000 0.469 103 C N -0.536 118.743 119.300 -0.035 0.000 3.320 103 C HA 0.944 5.405 4.460 0.002 0.000 0.335 103 C C -0.076 174.849 174.990 -0.109 0.000 1.430 103 C CA -0.372 58.619 59.018 -0.046 0.000 1.271 103 C CB 1.262 29.050 27.740 0.080 0.000 1.609 103 C HN 1.177 nan 8.230 nan 0.000 0.457 104 A N 0.491 123.217 122.820 -0.157 0.000 2.271 104 A HA 0.779 5.100 4.320 0.002 0.000 0.288 104 A C -0.483 176.958 177.584 -0.239 0.000 1.094 104 A CA -0.421 51.478 52.037 -0.231 0.000 0.828 104 A CB 0.382 19.225 19.000 -0.262 0.000 1.091 104 A HN 1.599 nan 8.150 nan 0.000 0.493 105 V N 1.310 121.069 119.914 -0.258 0.000 2.540 105 V HA 0.540 4.661 4.120 0.002 0.000 0.302 105 V C -0.195 175.767 176.094 -0.219 0.000 1.035 105 V CA -0.454 61.707 62.300 -0.232 0.000 0.873 105 V CB 1.294 33.014 31.823 -0.171 0.000 0.992 105 V HN 0.977 nan 8.190 nan 0.000 0.428 106 V N 0.901 120.690 119.914 -0.210 0.000 2.715 106 V HA 0.810 4.931 4.120 0.002 0.000 0.310 106 V C -0.408 175.612 176.094 -0.124 0.000 1.054 106 V CA -0.820 61.384 62.300 -0.161 0.000 0.928 106 V CB 1.875 33.603 31.823 -0.159 0.000 1.007 106 V HN 0.859 nan 8.190 nan 0.000 0.437 107 D N 0.980 121.330 120.400 -0.083 0.000 2.451 107 D HA 0.127 4.768 4.640 0.002 0.000 0.259 107 D C 0.909 177.178 176.300 -0.052 0.000 1.201 107 D CA -0.197 53.769 54.000 -0.057 0.000 1.028 107 D CB 0.447 41.226 40.800 -0.035 0.000 1.095 107 D HN 0.650 nan 8.370 nan 0.000 0.539 108 D N -0.673 119.707 120.400 -0.034 0.000 2.126 108 D HA -0.145 4.496 4.640 0.002 0.000 0.190 108 D C -0.726 175.556 176.300 -0.029 0.000 1.001 108 D CA 1.426 55.410 54.000 -0.027 0.000 0.841 108 D CB -0.765 40.025 40.800 -0.016 0.000 0.949 108 D HN 0.367 nan 8.370 nan 0.000 0.446 109 P HA 0.062 nan 4.420 nan 0.000 0.242 109 P C 0.841 178.120 177.300 -0.035 0.000 1.197 109 P CA 1.310 64.394 63.100 -0.027 0.000 0.765 109 P CB 0.138 31.825 31.700 -0.021 0.000 0.936 110 G N 0.248 109.021 108.800 -0.046 0.000 2.157 110 G HA2 -0.232 3.729 3.960 0.002 0.000 0.239 110 G HA3 -0.232 3.729 3.960 0.002 0.000 0.239 110 G C 0.155 175.018 174.900 -0.063 0.000 0.982 110 G CA -0.489 44.576 45.100 -0.058 0.000 0.650 110 G HN 0.374 nan 8.290 nan 0.000 0.527 111 R N -0.058 120.412 120.500 -0.052 0.000 2.441 111 R HA 0.490 4.831 4.340 0.002 0.000 0.284 111 R C 0.345 176.605 176.300 -0.067 0.000 1.070 111 R CA -0.592 55.482 56.100 -0.044 0.000 1.047 111 R CB 1.589 31.879 30.300 -0.017 0.000 1.016 111 R HN 0.058 nan 8.270 nan 0.000 0.477 112 V N 4.083 123.947 119.914 -0.082 0.000 2.470 112 V HA -0.022 4.099 4.120 0.002 0.000 0.276 112 V C 1.207 177.236 176.094 -0.108 0.000 1.040 112 V CA 0.207 62.400 62.300 -0.179 0.000 1.008 112 V CB 1.169 32.819 31.823 -0.287 0.000 0.990 112 V HN 0.765 nan 8.190 nan 0.000 0.477 113 V N 2.051 121.894 119.914 -0.119 0.000 3.528 113 V HA 0.797 4.918 4.120 0.002 0.000 0.294 113 V C 0.670 176.819 176.094 0.092 0.000 1.404 113 V CA 0.692 63.023 62.300 0.052 0.000 1.065 113 V CB -0.101 31.736 31.823 0.023 0.000 0.904 113 V HN 1.003 nan 8.190 nan 0.000 0.435 114 G N -0.016 108.627 108.800 -0.262 0.000 2.320 114 G HA2 0.500 4.461 3.960 0.002 0.000 0.296 114 G HA3 0.500 4.461 3.960 0.002 0.000 0.296 114 G C -2.112 172.584 174.900 -0.339 0.000 1.306 114 G CA -0.571 44.421 45.100 -0.180 0.000 0.836 114 G HN 0.057 nan 8.290 nan 0.000 0.517 115 I N 0.478 120.963 120.570 -0.140 0.000 2.545 115 I HA 0.606 4.777 4.170 0.002 0.000 0.292 115 I C -0.483 175.607 176.117 -0.046 0.000 1.040 115 I CA -1.009 60.217 61.300 -0.124 0.000 1.068 115 I CB 1.344 39.299 38.000 -0.076 0.000 1.251 115 I HN 0.448 nan 8.210 nan 0.000 0.424 116 V N 6.523 126.407 119.914 -0.050 0.000 2.495 116 V HA 0.718 4.839 4.120 0.002 0.000 0.298 116 V C 0.053 176.145 176.094 -0.002 0.000 1.031 116 V CA -0.012 62.280 62.300 -0.014 0.000 0.871 116 V CB 1.985 33.798 31.823 -0.017 0.000 0.988 116 V HN 1.005 nan 8.190 nan 0.000 0.432 117 T N 3.464 118.028 114.554 0.016 0.000 2.927 117 T HA 0.408 4.759 4.350 0.002 0.000 0.286 117 T C 0.805 175.517 174.700 0.020 0.000 1.040 117 T CA -0.188 61.918 62.100 0.011 0.000 1.010 117 T CB 1.488 70.369 68.868 0.021 0.000 1.177 117 T HN 0.652 nan 8.240 nan 0.000 0.546 118 L N 0.977 122.201 121.223 0.002 0.000 2.083 118 L HA 0.039 4.380 4.340 0.002 0.000 0.209 118 L C 2.454 179.338 176.870 0.024 0.000 1.083 118 L CA 2.178 57.023 54.840 0.008 0.000 0.752 118 L CB -1.460 40.587 42.059 -0.020 0.000 0.899 118 L HN 0.948 nan 8.230 nan 0.000 0.433 119 T N -0.361 114.208 114.554 0.024 0.000 2.708 119 T HA -0.170 4.181 4.350 0.002 0.000 0.266 119 T C 1.487 176.216 174.700 0.048 0.000 1.037 119 T CA 1.564 63.682 62.100 0.030 0.000 1.146 119 T CB -0.404 68.484 68.868 0.034 0.000 0.865 119 T HN 0.411 nan 8.240 nan 0.000 0.435 120 D N 1.296 121.735 120.400 0.065 0.000 2.104 120 D HA -0.053 4.588 4.640 0.002 0.000 0.194 120 D C 2.095 178.496 176.300 0.168 0.000 0.994 120 D CA 0.929 54.992 54.000 0.106 0.000 0.830 120 D CB -0.403 40.449 40.800 0.087 0.000 0.959 120 D HN 0.334 nan 8.370 nan 0.000 0.452 121 L N 1.043 122.345 121.223 0.132 0.000 2.217 121 L HA -0.097 4.244 4.340 0.002 0.000 0.211 121 L C 2.498 179.453 176.870 0.143 0.000 1.107 121 L CA 0.876 55.817 54.840 0.168 0.000 0.783 121 L CB -0.505 41.614 42.059 0.101 0.000 0.919 121 L HN 0.032 nan 8.230 nan 0.000 0.442 122 S N 0.125 115.864 115.700 0.065 0.000 2.440 122 S HA -0.210 4.261 4.470 0.002 0.000 0.238 122 S C 2.000 176.565 174.600 -0.059 0.000 1.010 122 S CA 0.870 59.076 58.200 0.009 0.000 0.972 122 S CB -0.395 62.801 63.200 -0.006 0.000 0.774 122 S HN 0.434 nan 8.310 nan 0.000 0.501 123 R N -0.665 119.759 120.500 -0.127 0.000 2.235 123 R HA 0.062 4.403 4.340 0.002 0.000 0.213 123 R C 1.094 176.980 176.300 -0.690 0.000 1.059 123 R CA 1.342 57.176 56.100 -0.444 0.000 0.997 123 R CB -0.200 29.706 30.300 -0.656 0.000 0.884 123 R HN 0.644 nan 8.270 nan 0.000 0.462 124 Y N -0.616 119.678 120.300 -0.010 0.000 2.589 124 Y HA 0.233 4.784 4.550 0.002 0.000 0.271 124 Y C 0.924 176.807 175.900 -0.028 0.000 1.107 124 Y CA -0.518 57.575 58.100 -0.011 0.000 1.273 124 Y CB 0.280 38.749 38.460 0.014 0.000 1.266 124 Y HN -0.185 nan 8.280 nan 0.000 0.504 125 L N 1.532 122.820 121.223 0.109 0.000 2.473 125 L HA 0.137 4.478 4.340 0.002 0.000 0.268 125 L C 0.899 177.772 176.870 0.005 0.000 1.215 125 L CA -0.384 54.483 54.840 0.044 0.000 0.823 125 L CB 0.480 42.565 42.059 0.043 0.000 1.099 125 L HN 0.185 nan 8.230 nan 0.000 0.483 126 S N 1.196 116.891 115.700 -0.008 0.000 2.600 126 S HA 0.123 4.594 4.470 0.002 0.000 0.265 126 S C 1.025 175.619 174.600 -0.009 0.000 1.325 126 S CA -0.527 57.665 58.200 -0.014 0.000 1.002 126 S CB 0.952 64.141 63.200 -0.018 0.000 0.921 126 S HN 0.746 nan 8.310 nan 0.000 0.554 127 R N 0.742 121.236 120.500 -0.010 0.000 2.120 127 R HA -0.018 4.323 4.340 0.002 0.000 0.234 127 R C 2.083 178.382 176.300 -0.001 0.000 1.123 127 R CA 1.310 57.406 56.100 -0.007 0.000 0.975 127 R CB -1.128 29.167 30.300 -0.008 0.000 0.866 127 R HN 0.670 nan 8.270 nan 0.000 0.446 128 A N 0.870 123.689 122.820 -0.001 0.000 1.930 128 A HA -0.121 4.200 4.320 0.002 0.000 0.217 128 A C 2.309 179.896 177.584 0.006 0.000 1.175 128 A CA 1.642 53.680 52.037 0.002 0.000 0.627 128 A CB -0.602 18.399 19.000 0.001 0.000 0.815 128 A HN 0.448 nan 8.150 nan 0.000 0.443 129 S N -0.679 115.024 115.700 0.004 0.000 2.387 129 S HA -0.064 4.407 4.470 0.002 0.000 0.226 129 S C 1.861 176.471 174.600 0.016 0.000 1.026 129 S CA 1.072 59.278 58.200 0.010 0.000 0.972 129 S CB -0.369 62.834 63.200 0.007 0.000 0.814 129 S HN 0.392 nan 8.310 nan 0.000 0.477 130 I N 1.651 122.229 120.570 0.013 0.000 2.252 130 I HA -0.090 4.081 4.170 0.002 0.000 0.245 130 I C 2.400 178.527 176.117 0.017 0.000 1.102 130 I CA 1.420 62.729 61.300 0.015 0.000 1.385 130 I CB -2.005 36.000 38.000 0.008 0.000 1.064 130 I HN 0.298 nan 8.210 nan 0.000 0.414 131 T N 0.320 114.883 114.554 0.015 0.000 2.788 131 T HA -0.210 4.141 4.350 0.002 0.000 0.268 131 T C 1.599 176.314 174.700 0.024 0.000 1.044 131 T CA 1.782 63.893 62.100 0.018 0.000 1.139 131 T CB -0.331 68.545 68.868 0.013 0.000 0.867 131 T HN 0.350 nan 8.240 nan 0.000 0.454 132 D N 1.027 121.440 120.400 0.023 0.000 2.092 132 D HA -0.077 4.564 4.640 0.002 0.000 0.193 132 D C 1.974 178.296 176.300 0.036 0.000 0.994 132 D CA 1.035 55.051 54.000 0.027 0.000 0.828 132 D CB -0.359 40.455 40.800 0.023 0.000 0.963 132 D HN 0.363 nan 8.370 nan 0.000 0.450 133 I N 0.029 120.621 120.570 0.036 0.000 2.208 133 I HA -0.253 3.918 4.170 0.002 0.000 0.245 133 I C 2.415 178.572 176.117 0.066 0.000 1.097 133 I CA 0.712 62.038 61.300 0.044 0.000 1.363 133 I CB -0.249 37.769 38.000 0.029 0.000 1.051 133 I HN 0.167 nan 8.210 nan 0.000 0.413 134 L N 0.026 121.284 121.223 0.057 0.000 2.046 134 L HA -0.224 4.117 4.340 0.002 0.000 0.208 134 L C 2.520 179.445 176.870 0.092 0.000 1.077 134 L CA 1.360 56.248 54.840 0.079 0.000 0.747 134 L CB -0.481 41.609 42.059 0.051 0.000 0.896 134 L HN 0.271 nan 8.230 nan 0.000 0.432 135 L N -1.237 120.022 121.223 0.061 0.000 2.093 135 L HA -0.158 4.183 4.340 0.002 0.000 0.208 135 L C 2.677 179.578 176.870 0.051 0.000 1.085 135 L CA 0.912 55.780 54.840 0.047 0.000 0.755 135 L CB -0.387 41.691 42.059 0.031 0.000 0.904 135 L HN 0.175 nan 8.230 nan 0.000 0.435 136 S N -1.423 114.315 115.700 0.063 0.000 2.402 136 S HA -0.220 4.252 4.470 0.002 0.000 0.229 136 S C 1.905 176.561 174.600 0.093 0.000 1.021 136 S CA 1.075 59.313 58.200 0.063 0.000 0.974 136 S CB -0.310 62.925 63.200 0.057 0.000 0.800 136 S HN 0.493 nan 8.310 nan 0.000 0.484 137 H N 1.648 120.730 119.070 0.019 0.000 2.423 137 H HA 0.099 4.655 4.556 0.001 0.000 0.297 137 H C 2.179 177.525 175.328 0.029 0.000 1.075 137 H CA 1.777 57.840 56.048 0.024 0.000 1.342 137 H CB -0.056 29.718 29.762 0.020 0.000 1.395 137 H HN 0.280 nan 8.280 nan 0.000 0.530 138 R N -0.317 120.153 120.500 -0.049 0.000 2.090 138 R HA -0.070 4.271 4.340 0.002 0.000 0.228 138 R C 1.897 178.153 176.300 -0.074 0.000 1.110 138 R CA 1.826 57.867 56.100 -0.098 0.000 0.973 138 R CB -0.171 30.118 30.300 -0.019 0.000 0.869 138 R HN 0.507 nan 8.270 nan 0.000 0.440 139 T N -2.290 112.247 114.554 -0.028 0.000 3.051 139 T HA 0.200 4.551 4.350 0.002 0.000 0.255 139 T C 0.473 175.172 174.700 -0.003 0.000 1.085 139 T CA 0.054 62.147 62.100 -0.012 0.000 1.109 139 T CB 0.226 69.096 68.868 0.003 0.000 0.921 139 T HN 0.070 nan 8.240 nan 0.000 0.488 140 K N 2.182 122.584 120.400 0.004 0.000 2.267 140 K HA 0.460 4.781 4.320 0.002 0.000 0.246 140 K C -1.315 175.311 176.600 0.044 0.000 0.954 140 K CA -0.955 55.348 56.287 0.027 0.000 0.824 140 K CB 1.424 33.947 32.500 0.037 0.000 1.167 140 K HN 0.361 nan 8.250 nan 0.000 0.431 141 D N 1.261 121.705 120.400 0.074 0.000 2.362 141 D HA 0.051 4.692 4.640 0.002 0.000 0.247 141 D C -0.685 175.728 176.300 0.189 0.000 1.050 141 D CA -0.600 53.478 54.000 0.130 0.000 0.839 141 D CB 1.008 41.880 40.800 0.120 0.000 1.283 141 D HN 0.372 nan 8.370 nan 0.000 0.477 142 Y N 1.026 121.397 120.300 0.118 0.000 2.712 142 Y HA -0.031 4.520 4.550 0.002 0.000 0.333 142 Y C 0.623 176.639 175.900 0.192 0.000 1.225 142 Y CA 0.437 58.590 58.100 0.087 0.000 1.499 142 Y CB 0.699 39.165 38.460 0.011 0.000 1.288 142 Y HN 0.376 nan 8.280 nan 0.000 0.575 143 Q N 5.061 124.610 119.800 -0.418 0.000 2.361 143 Q HA 0.149 4.490 4.340 0.002 0.000 0.250 143 Q C -1.289 174.500 176.000 -0.351 0.000 1.023 143 Q CA -0.585 55.071 55.803 -0.245 0.000 0.915 143 Q CB 0.030 28.629 28.738 -0.232 0.000 1.238 143 Q HN 0.671 nan 8.270 nan 0.000 0.451 144 H N 3.197 122.155 119.070 -0.187 0.000 2.690 144 H HA 0.246 4.803 4.556 0.002 0.000 0.314 144 H C -0.438 174.854 175.328 -0.059 0.000 1.069 144 H CA -0.100 55.903 56.048 -0.075 0.000 1.436 144 H CB 0.416 30.156 29.762 -0.037 0.000 1.462 144 H HN 0.507 nan 8.280 nan 0.000 0.511 145 L N 2.030 123.279 121.223 0.044 0.000 2.343 145 L HA 0.237 4.578 4.340 0.002 0.000 0.275 145 L C 0.407 177.293 176.870 0.027 0.000 1.056 145 L CA -0.965 53.888 54.840 0.022 0.000 0.804 145 L CB 1.452 43.505 42.059 -0.011 0.000 1.203 145 L HN 0.642 nan 8.230 nan 0.000 0.440 146 C N 4.858 124.160 119.300 0.003 0.000 2.596 146 C HA 0.098 4.559 4.460 0.002 0.000 0.414 146 C C -0.475 174.415 174.990 -0.167 0.000 1.396 146 C CA -0.967 58.001 59.018 -0.083 0.000 1.698 146 C CB 0.058 27.757 27.740 -0.069 0.000 2.572 146 C HN 0.656 nan 8.230 nan 0.000 0.604 147 P HA -0.042 nan 4.420 nan 0.000 0.231 147 P C 1.136 178.288 177.300 -0.247 0.000 1.168 147 P CA 1.118 64.096 63.100 -0.203 0.000 0.779 147 P CB 0.076 31.696 31.700 -0.134 0.000 0.844 148 K N 0.569 120.702 120.400 -0.444 0.000 2.044 148 K HA -0.058 4.263 4.320 0.002 0.000 0.204 148 K C 2.009 178.540 176.600 -0.114 0.000 1.045 148 K CA 1.793 57.923 56.287 -0.260 0.000 0.951 148 K CB -0.245 32.088 32.500 -0.279 0.000 0.738 148 K HN 0.218 nan 8.250 nan 0.000 0.443 149 C N -1.457 117.782 119.300 -0.101 0.000 2.912 149 C HA 0.493 4.954 4.460 0.002 0.000 0.274 149 C C 1.635 176.604 174.990 -0.036 0.000 1.248 149 C CA 0.001 58.995 59.018 -0.041 0.000 1.694 149 C CB -0.375 27.357 27.740 -0.013 0.000 2.024 149 C HN 0.697 nan 8.230 nan 0.000 0.605 150 G N 1.069 109.837 108.800 -0.054 0.000 2.228 150 G HA2 -0.310 3.651 3.960 0.002 0.000 0.270 150 G HA3 -0.310 3.651 3.960 0.002 0.000 0.270 150 G C 0.717 175.606 174.900 -0.018 0.000 0.976 150 G CA 1.065 46.145 45.100 -0.033 0.000 0.636 150 G HN 0.794 nan 8.290 nan 0.000 0.542 151 V N 0.512 120.418 119.914 -0.013 0.000 2.908 151 V HA 0.420 4.541 4.120 0.002 0.000 0.240 151 V C 2.156 178.251 176.094 0.002 0.000 1.117 151 V CA 1.050 63.347 62.300 -0.004 0.000 1.133 151 V CB -0.246 31.578 31.823 0.001 0.000 0.857 151 V HN 0.755 nan 8.190 nan 0.000 0.478 152 G N 0.537 109.343 108.800 0.009 0.000 2.554 152 G HA2 0.360 4.321 3.960 0.002 0.000 0.238 152 G HA3 0.360 4.321 3.960 0.002 0.000 0.238 152 G C -0.574 174.346 174.900 0.033 0.000 1.259 152 G CA 0.018 45.134 45.100 0.026 0.000 0.843 152 G HN 0.100 nan 8.290 nan 0.000 0.582 153 V N 2.454 122.394 119.914 0.043 0.000 2.407 153 V HA 0.206 4.327 4.120 0.002 0.000 0.278 153 V C 0.543 176.695 176.094 0.096 0.000 1.037 153 V CA -0.489 61.843 62.300 0.054 0.000 0.900 153 V CB 1.311 33.157 31.823 0.038 0.000 0.983 153 V HN 0.514 nan 8.190 nan 0.000 0.459 154 L N 5.824 127.125 121.223 0.130 0.000 2.369 154 L HA 0.341 4.682 4.340 0.002 0.000 0.279 154 L C 0.351 177.379 176.870 0.264 0.000 1.108 154 L CA 0.059 55.022 54.840 0.204 0.000 0.852 154 L CB 0.147 42.323 42.059 0.196 0.000 1.169 154 L HN 0.586 nan 8.230 nan 0.000 0.452 155 E N 5.465 125.792 120.200 0.212 0.000 2.207 155 E HA 0.434 4.785 4.350 0.002 0.000 0.270 155 E C -2.404 174.135 176.600 -0.101 0.000 0.927 155 E CA -2.054 54.418 56.400 0.120 0.000 0.799 155 E CB 1.860 31.583 29.700 0.039 0.000 1.172 155 E HN 0.266 nan 8.360 nan 0.000 0.404 156 P HA 0.134 nan 4.420 nan 0.000 0.280 156 P C -0.397 176.426 177.300 -0.795 0.000 1.244 156 P CA -0.328 62.116 63.100 -1.092 0.000 0.784 156 P CB 0.889 31.851 31.700 -1.229 0.000 0.913 157 V N 5.084 124.537 119.914 -0.769 0.000 2.357 157 V HA 0.281 4.402 4.120 0.002 0.000 0.284 157 V C -0.206 175.596 176.094 -0.488 0.000 1.018 157 V CA -0.457 61.573 62.300 -0.451 0.000 0.841 157 V CB 0.193 31.860 31.823 -0.261 0.000 0.991 157 V HN 0.418 nan 8.190 nan 0.000 0.437 158 Y N 3.463 123.671 120.300 -0.153 0.000 2.488 158 Y HA 0.473 5.024 4.550 0.002 0.000 0.325 158 Y C 0.914 176.759 175.900 -0.092 0.000 1.204 158 Y CA -0.598 57.427 58.100 -0.126 0.000 1.229 158 Y CB 1.195 39.590 38.460 -0.108 0.000 1.274 158 Y HN 0.742 nan 8.280 nan 0.000 0.493 159 N N -0.758 118.003 118.700 0.102 0.000 2.813 159 N HA 0.188 4.929 4.740 0.002 0.000 0.320 159 N C 0.306 175.832 175.510 0.026 0.000 1.315 159 N CA -0.648 52.423 53.050 0.034 0.000 0.871 159 N CB 0.961 39.450 38.487 0.002 0.000 1.241 159 N HN 0.783 nan 8.380 nan 0.000 0.602 160 E N 0.014 120.215 120.200 0.002 0.000 2.333 160 E HA -0.180 4.171 4.350 0.002 0.000 0.198 160 E C 0.759 177.349 176.600 -0.017 0.000 1.007 160 E CA 1.087 57.481 56.400 -0.011 0.000 0.845 160 E CB -0.253 29.439 29.700 -0.013 0.000 0.766 160 E HN 0.520 nan 8.360 nan 0.000 0.507 161 K N -0.092 120.302 120.400 -0.010 0.000 2.404 161 K HA 0.148 4.470 4.320 0.002 0.000 0.194 161 K C 1.006 177.596 176.600 -0.017 0.000 1.023 161 K CA 0.395 56.672 56.287 -0.016 0.000 1.094 161 K CB 0.701 33.193 32.500 -0.014 0.000 0.841 161 K HN 0.310 nan 8.250 nan 0.000 0.523 162 G N 2.059 110.856 108.800 -0.006 0.000 2.159 162 G HA2 -0.284 3.677 3.960 0.002 0.000 0.256 162 G HA3 -0.284 3.677 3.960 0.002 0.000 0.256 162 G C -0.367 174.597 174.900 0.107 0.000 0.977 162 G CA -0.016 45.074 45.100 -0.016 0.000 0.652 162 G HN 0.393 nan 8.290 nan 0.000 0.531 163 E N -0.311 119.938 120.200 0.081 0.000 2.366 163 E HA 0.472 4.823 4.350 0.002 0.000 0.266 163 E C 0.498 177.131 176.600 0.054 0.000 1.051 163 E CA -0.471 55.961 56.400 0.053 0.000 0.884 163 E CB 1.144 30.839 29.700 -0.008 0.000 1.006 163 E HN 0.351 nan 8.360 nan 0.000 0.417 164 I N 3.615 124.154 120.570 -0.052 0.000 2.322 164 I HA -0.007 4.164 4.170 0.002 0.000 0.292 164 I C 1.366 177.359 176.117 -0.206 0.000 1.060 164 I CA -0.227 60.904 61.300 -0.282 0.000 1.309 164 I CB 0.609 38.400 38.000 -0.348 0.000 1.415 164 I HN 0.380 nan 8.210 nan 0.000 0.492 165 K N 5.323 125.593 120.400 -0.217 0.000 2.044 165 K HA 0.069 4.390 4.320 0.002 0.000 0.204 165 K C 0.313 176.827 176.600 -0.142 0.000 1.049 165 K CA 1.108 57.310 56.287 -0.141 0.000 0.945 165 K CB 0.270 32.699 32.500 -0.117 0.000 0.724 165 K HN 0.598 nan 8.250 nan 0.000 0.440 166 V N -3.361 116.422 119.914 -0.218 0.000 3.258 166 V HA 0.491 4.612 4.120 0.002 0.000 0.299 166 V C -1.291 174.634 176.094 -0.281 0.000 1.376 166 V CA -1.286 60.923 62.300 -0.152 0.000 1.063 166 V CB 1.776 33.529 31.823 -0.118 0.000 1.103 166 V HN -0.090 nan 8.190 nan 0.000 0.451 167 F N 1.350 121.233 119.950 -0.112 0.000 2.444 167 F HA 0.794 5.322 4.527 0.001 0.000 0.342 167 F C 0.359 176.130 175.800 -0.048 0.000 1.121 167 F CA -0.323 57.624 58.000 -0.089 0.000 0.997 167 F CB 1.817 40.787 39.000 -0.050 0.000 1.130 167 F HN 0.650 nan 8.300 nan 0.000 0.454 168 R N 3.296 123.843 120.500 0.079 0.000 2.445 168 R HA 0.472 4.813 4.340 0.002 0.000 0.308 168 R C -0.976 175.399 176.300 0.126 0.000 0.961 168 R CA -0.664 55.478 56.100 0.070 0.000 0.862 168 R CB 1.316 31.611 30.300 -0.009 0.000 1.144 168 R HN 0.843 nan 8.270 nan 0.000 0.447 169 C N 3.726 123.130 119.300 0.174 0.000 2.633 169 C HA 0.038 4.499 4.460 0.002 0.000 0.415 169 C C 1.934 176.980 174.990 0.094 0.000 1.393 169 C CA 0.288 59.400 59.018 0.157 0.000 1.700 169 C CB -0.240 27.614 27.740 0.189 0.000 2.541 169 C HN 0.967 nan 8.230 nan 0.000 0.603 170 S N 3.644 119.388 115.700 0.074 0.000 2.561 170 S HA -0.075 4.396 4.470 0.002 0.000 0.225 170 S C 0.589 175.214 174.600 0.042 0.000 0.977 170 S CA 0.237 58.467 58.200 0.050 0.000 0.926 170 S CB -0.517 62.709 63.200 0.043 0.000 0.769 170 S HN 0.892 nan 8.310 nan 0.000 0.533 171 N N 3.371 122.098 118.700 0.046 0.000 2.431 171 N HA 0.237 4.978 4.740 0.002 0.000 0.265 171 N C -1.922 173.610 175.510 0.037 0.000 1.184 171 N CA -2.028 51.044 53.050 0.037 0.000 0.943 171 N CB 1.100 39.608 38.487 0.035 0.000 1.080 171 N HN -0.015 nan 8.380 nan 0.000 0.477 172 P HA -0.103 nan 4.420 nan 0.000 0.216 172 P C 0.481 177.797 177.300 0.026 0.000 1.150 172 P CA 1.382 64.497 63.100 0.025 0.000 0.837 172 P CB 0.150 31.862 31.700 0.019 0.000 0.786 173 A N -2.207 120.629 122.820 0.026 0.000 2.206 173 A HA -0.007 4.314 4.320 0.002 0.000 0.211 173 A C 1.054 178.659 177.584 0.034 0.000 1.158 173 A CA 0.360 52.412 52.037 0.026 0.000 0.761 173 A CB -1.043 17.970 19.000 0.021 0.000 0.801 173 A HN 0.335 nan 8.150 nan 0.000 0.473 174 C N -0.120 119.206 119.300 0.044 0.000 2.382 174 C HA 0.626 5.087 4.460 0.002 0.000 0.327 174 C C -0.819 174.219 174.990 0.081 0.000 1.250 174 C CA -0.812 58.244 59.018 0.063 0.000 1.707 174 C CB 0.634 28.414 27.740 0.067 0.000 2.272 174 C HN 0.478 nan 8.230 nan 0.000 0.506 175 D N 3.264 123.720 120.400 0.094 0.000 2.460 175 D HA 0.366 5.007 4.640 0.002 0.000 0.268 175 D C -1.332 175.049 176.300 0.136 0.000 1.153 175 D CA -0.012 54.038 54.000 0.085 0.000 0.929 175 D CB 0.089 40.920 40.800 0.051 0.000 1.015 175 D HN 0.591 nan 8.370 nan 0.000 0.502 176 Y N 1.296 121.608 120.300 0.019 0.000 2.462 176 Y HA 0.558 5.109 4.550 0.002 0.000 0.346 176 Y C -1.000 174.915 175.900 0.025 0.000 0.976 176 Y CA -0.636 57.478 58.100 0.023 0.000 1.044 176 Y CB 1.527 40.005 38.460 0.031 0.000 1.230 176 Y HN 0.124 nan 8.280 nan 0.000 0.455 177 E N 4.316 124.065 120.200 -0.752 0.000 2.366 177 E HA 0.374 4.725 4.350 0.002 0.000 0.278 177 E C -1.628 174.564 176.600 -0.680 0.000 0.923 177 E CA -0.970 55.139 56.400 -0.486 0.000 0.761 177 E CB 3.045 32.601 29.700 -0.239 0.000 1.231 177 E HN 0.740 nan 8.360 nan 0.000 0.443 178 E N 0.000 120.019 120.200 -0.302 0.000 2.725 178 E HA 0.000 4.351 4.350 0.002 0.000 0.291 178 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 178 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440