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 3ek5_1_E DATA FIRST_RESID 2 DATA SEQUENCE SELSYRRILL KLSGEALMGD GDYGIDPKVI NRLAHEVIEA QQAGAQVALV DATA SEQUENCE IGGGNIFRGA GLAASGMDRV TGDHMGMLAT VINALAMQDA LEKLGAKVRV DATA SEQUENCE MSAIKINDVC EDFIRRRAIR HLEKGRIAIF AAGTGNPFFT TDSGAALRAI DATA SEQUENCE EIGADLLLKA TKVDGVYDKD PKKHSDAVRY DSLTYDEVIM QGLEVMDTAA DATA SEQUENCE FALARDSDLP LRIFGMSEPG VLLRILHGAQ IGTLVQGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.051 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.244 63.200 0.074 0.000 0.593 3 E N 2.276 122.529 120.200 0.088 0.000 3.374 3 E HA 0.394 4.748 4.350 0.008 0.000 0.223 3 E C -1.492 175.174 176.600 0.110 0.000 1.210 3 E CA -0.233 56.214 56.400 0.078 0.000 0.987 3 E CB 0.973 30.707 29.700 0.058 0.000 1.322 3 E HN 0.368 nan 8.360 nan 0.000 0.404 4 L N 0.863 122.111 121.223 0.041 0.000 2.334 4 L HA 0.315 4.659 4.340 0.008 0.000 0.277 4 L C 1.451 178.279 176.870 -0.070 0.000 1.075 4 L CA -0.008 54.828 54.840 -0.008 0.000 0.804 4 L CB 1.423 43.473 42.059 -0.014 0.000 1.174 4 L HN 0.174 nan 8.230 nan 0.000 0.438 5 S N 2.113 117.730 115.700 -0.137 0.000 2.548 5 S HA 0.143 4.617 4.470 0.008 0.000 0.215 5 S C -0.597 173.558 174.600 -0.741 0.000 0.976 5 S CA 0.376 58.340 58.200 -0.393 0.000 0.908 5 S CB -0.007 62.938 63.200 -0.424 0.000 0.781 5 S HN 0.462 nan 8.310 nan 0.000 0.519 6 Y N 0.359 120.638 120.300 -0.035 0.000 2.332 6 Y HA 0.451 5.005 4.550 0.008 0.000 0.325 6 Y C 0.727 176.610 175.900 -0.028 0.000 1.054 6 Y CA -1.161 56.920 58.100 -0.032 0.000 1.119 6 Y CB 1.002 39.434 38.460 -0.046 0.000 1.168 6 Y HN -0.247 nan 8.280 nan 0.000 0.439 7 R N 1.254 121.815 120.500 0.102 0.000 2.062 7 R HA 0.087 4.431 4.340 0.008 0.000 0.226 7 R C 0.399 176.737 176.300 0.063 0.000 1.125 7 R CA 0.708 56.843 56.100 0.058 0.000 0.966 7 R CB 0.182 30.506 30.300 0.039 0.000 0.861 7 R HN 0.579 nan 8.270 nan 0.000 0.433 8 R N 1.149 121.696 120.500 0.078 0.000 2.513 8 R HA 0.407 4.751 4.340 0.008 0.000 0.301 8 R C -0.703 175.635 176.300 0.062 0.000 0.968 8 R CA -0.338 55.801 56.100 0.065 0.000 0.872 8 R CB 1.020 31.360 30.300 0.066 0.000 1.177 8 R HN 0.115 nan 8.270 nan 0.000 0.444 9 I N 1.406 122.001 120.570 0.041 0.000 3.042 9 I HA 0.589 4.763 4.170 0.008 0.000 0.310 9 I C -1.773 174.361 176.117 0.028 0.000 1.117 9 I CA -1.322 59.984 61.300 0.010 0.000 1.003 9 I CB 2.469 40.449 38.000 -0.034 0.000 1.228 9 I HN 0.603 nan 8.210 nan 0.000 0.443 10 L N 4.521 125.756 121.223 0.021 0.000 2.404 10 L HA 0.540 4.885 4.340 0.008 0.000 0.272 10 L C -1.708 175.189 176.870 0.045 0.000 0.980 10 L CA -0.826 54.049 54.840 0.058 0.000 0.836 10 L CB 1.779 43.898 42.059 0.100 0.000 1.238 10 L HN 0.698 nan 8.230 nan 0.000 0.408 11 L N 6.055 127.311 121.223 0.056 0.000 2.272 11 L HA 0.531 4.876 4.340 0.008 0.000 0.289 11 L C -0.731 176.192 176.870 0.089 0.000 1.032 11 L CA 0.118 55.007 54.840 0.083 0.000 0.810 11 L CB 0.971 43.085 42.059 0.091 0.000 1.205 11 L HN 0.500 nan 8.230 nan 0.000 0.422 12 K N 5.631 126.093 120.400 0.104 0.000 2.221 12 K HA 0.682 5.007 4.320 0.008 0.000 0.258 12 K C -1.875 174.771 176.600 0.077 0.000 0.944 12 K CA -0.520 55.819 56.287 0.086 0.000 0.823 12 K CB 1.353 33.903 32.500 0.083 0.000 1.113 12 K HN 0.661 nan 8.250 nan 0.000 0.431 13 L N 1.564 122.817 121.223 0.050 0.000 2.393 13 L HA 0.352 4.696 4.340 0.008 0.000 0.260 13 L C 1.331 178.213 176.870 0.022 0.000 1.002 13 L CA -0.632 54.224 54.840 0.027 0.000 0.818 13 L CB 1.848 43.913 42.059 0.009 0.000 1.369 13 L HN 0.744 nan 8.230 nan 0.000 0.412 14 S N 0.342 116.050 115.700 0.013 0.000 2.419 14 S HA 0.046 4.520 4.470 0.008 0.000 0.233 14 S C 1.499 176.106 174.600 0.011 0.000 1.016 14 S CA 1.161 59.371 58.200 0.016 0.000 0.974 14 S CB -0.378 62.830 63.200 0.013 0.000 0.786 14 S HN 1.485 nan 8.310 nan 0.000 0.492 15 G N 1.514 110.314 108.800 -0.000 0.000 2.336 15 G HA2 -0.339 3.625 3.960 0.008 0.000 0.233 15 G HA3 -0.339 3.625 3.960 0.008 0.000 0.233 15 G C 0.863 175.752 174.900 -0.019 0.000 1.053 15 G CA 0.403 45.498 45.100 -0.009 0.000 0.625 15 G HN 0.547 nan 8.290 nan 0.000 0.511 16 E N 0.969 121.164 120.200 -0.009 0.000 2.130 16 E HA -0.146 4.208 4.350 0.008 0.000 0.196 16 E C 2.805 179.394 176.600 -0.018 0.000 0.998 16 E CA 1.565 57.958 56.400 -0.012 0.000 0.806 16 E CB -0.405 29.295 29.700 0.000 0.000 0.738 16 E HN 0.950 nan 8.360 nan 0.000 0.459 17 A N 1.547 124.356 122.820 -0.018 0.000 2.076 17 A HA -0.143 4.182 4.320 0.008 0.000 0.220 17 A C 2.252 179.821 177.584 -0.025 0.000 1.160 17 A CA 0.907 52.929 52.037 -0.024 0.000 0.653 17 A CB -0.573 18.408 19.000 -0.031 0.000 0.801 17 A HN 0.154 nan 8.150 nan 0.000 0.455 18 L N -1.396 119.811 121.223 -0.027 0.000 2.093 18 L HA -0.186 4.158 4.340 0.008 0.000 0.208 18 L C 2.782 179.631 176.870 -0.035 0.000 1.085 18 L CA 1.308 56.130 54.840 -0.031 0.000 0.755 18 L CB -0.484 41.551 42.059 -0.039 0.000 0.904 18 L HN 0.449 nan 8.230 nan 0.000 0.435 19 M N -0.618 118.956 119.600 -0.042 0.000 2.108 19 M HA -0.170 4.315 4.480 0.008 0.000 0.257 19 M C 1.584 177.873 176.300 -0.017 0.000 1.071 19 M CA 1.660 56.937 55.300 -0.038 0.000 1.093 19 M CB -0.838 31.745 32.600 -0.029 0.000 1.345 19 M HN 0.525 nan 8.290 nan 0.000 0.403 20 G N 0.396 109.187 108.800 -0.014 0.000 2.514 20 G HA2 -0.357 3.607 3.960 0.008 0.000 0.265 20 G HA3 -0.357 3.607 3.960 0.008 0.000 0.265 20 G C 0.197 175.095 174.900 -0.003 0.000 1.150 20 G CA 0.460 45.555 45.100 -0.009 0.000 0.959 20 G HN 0.421 nan 8.290 nan 0.000 0.556 21 D N 1.485 121.885 120.400 0.001 0.000 2.355 21 D HA 0.340 4.985 4.640 0.008 0.000 0.218 21 D C 1.778 178.085 176.300 0.012 0.000 1.004 21 D CA 1.496 55.499 54.000 0.004 0.000 0.880 21 D CB -0.663 40.139 40.800 0.003 0.000 0.911 21 D HN 0.793 nan 8.370 nan 0.000 0.528 22 G N -0.111 108.699 108.800 0.016 0.000 2.750 22 G HA2 -0.039 3.926 3.960 0.008 0.000 0.250 22 G HA3 -0.039 3.926 3.960 0.008 0.000 0.250 22 G C 0.322 175.247 174.900 0.042 0.000 1.230 22 G CA -0.196 44.923 45.100 0.032 0.000 0.883 22 G HN 0.108 nan 8.290 nan 0.000 0.573 23 D N -2.303 118.142 120.400 0.074 0.000 2.431 23 D HA 0.229 4.873 4.640 0.008 0.000 0.213 23 D C -0.709 175.696 176.300 0.175 0.000 1.130 23 D CA -0.130 53.922 54.000 0.088 0.000 0.834 23 D CB 0.079 40.920 40.800 0.068 0.000 0.985 23 D HN 0.308 nan 8.370 nan 0.000 0.504 24 Y N -1.593 118.706 120.300 -0.002 0.000 2.717 24 Y HA 0.385 4.939 4.550 0.007 0.000 0.345 24 Y C 0.446 176.349 175.900 0.007 0.000 1.187 24 Y CA 0.001 58.102 58.100 0.001 0.000 1.128 24 Y CB 0.376 38.835 38.460 -0.002 0.000 1.360 24 Y HN 0.058 nan 8.280 nan 0.000 0.467 25 G N 3.156 111.275 108.800 -1.135 0.000 2.566 25 G HA2 -0.256 3.708 3.960 0.008 0.000 0.280 25 G HA3 -0.256 3.708 3.960 0.008 0.000 0.280 25 G C -0.966 173.764 174.900 -0.282 0.000 1.225 25 G CA 0.090 44.750 45.100 -0.733 0.000 0.966 25 G HN 0.928 nan 8.290 nan 0.000 0.560 26 I N 0.823 121.304 120.570 -0.147 0.000 2.562 26 I HA 0.432 4.606 4.170 0.008 0.000 0.301 26 I C -0.803 175.293 176.117 -0.036 0.000 1.003 26 I CA -0.587 60.666 61.300 -0.079 0.000 1.127 26 I CB 1.931 39.898 38.000 -0.056 0.000 1.304 26 I HN 0.568 nan 8.210 nan 0.000 0.446 27 D N 7.127 127.513 120.400 -0.023 0.000 2.373 27 D HA 0.283 4.927 4.640 0.008 0.000 0.227 27 D C -1.686 174.614 176.300 -0.000 0.000 1.091 27 D CA -2.273 51.724 54.000 -0.005 0.000 0.840 27 D CB 1.618 42.416 40.800 -0.003 0.000 1.060 27 D HN 0.120 nan 8.370 nan 0.000 0.502 28 P HA -0.210 nan 4.420 nan 0.000 0.218 28 P C 0.907 178.218 177.300 0.017 0.000 1.146 28 P CA 1.195 64.301 63.100 0.011 0.000 0.820 28 P CB 0.366 32.075 31.700 0.014 0.000 0.778 29 K N -0.488 119.921 120.400 0.015 0.000 2.025 29 K HA -0.067 4.258 4.320 0.008 0.000 0.207 29 K C 2.047 178.659 176.600 0.020 0.000 1.049 29 K CA 1.321 57.618 56.287 0.017 0.000 0.933 29 K CB -0.542 31.964 32.500 0.010 0.000 0.714 29 K HN 0.002 nan 8.250 nan 0.000 0.438 30 V N 1.479 121.399 119.914 0.011 0.000 2.379 30 V HA -0.196 3.929 4.120 0.008 0.000 0.245 30 V C 2.140 178.244 176.094 0.017 0.000 1.044 30 V CA 1.401 63.706 62.300 0.009 0.000 1.036 30 V CB -0.334 31.487 31.823 -0.003 0.000 0.664 30 V HN 0.332 nan 8.190 nan 0.000 0.453 31 I N 0.755 121.332 120.570 0.013 0.000 2.493 31 I HA -0.239 3.935 4.170 0.008 0.000 0.254 31 I C 2.294 178.429 176.117 0.030 0.000 1.160 31 I CA 1.611 62.917 61.300 0.011 0.000 1.445 31 I CB -0.091 37.907 38.000 -0.002 0.000 1.086 31 I HN 0.427 nan 8.210 nan 0.000 0.433 32 N N 1.087 119.819 118.700 0.054 0.000 2.142 32 N HA -0.173 4.572 4.740 0.008 0.000 0.186 32 N C 1.946 177.585 175.510 0.214 0.000 1.023 32 N CA 1.422 54.542 53.050 0.117 0.000 0.852 32 N CB 0.006 38.561 38.487 0.114 0.000 0.998 32 N HN 0.236 nan 8.380 nan 0.000 0.424 33 R N -0.330 120.246 120.500 0.127 0.000 2.075 33 R HA -0.049 4.296 4.340 0.008 0.000 0.232 33 R C 1.928 178.296 176.300 0.114 0.000 1.126 33 R CA 1.022 57.192 56.100 0.116 0.000 0.963 33 R CB -0.597 29.733 30.300 0.050 0.000 0.858 33 R HN 0.222 nan 8.270 nan 0.000 0.435 34 L N 1.222 122.486 121.223 0.069 0.000 2.017 34 L HA -0.043 4.302 4.340 0.008 0.000 0.208 34 L C 2.235 179.130 176.870 0.041 0.000 1.073 34 L CA 1.935 56.804 54.840 0.049 0.000 0.745 34 L CB -0.934 41.140 42.059 0.024 0.000 0.894 34 L HN 0.152 nan 8.230 nan 0.000 0.432 35 A N -1.354 121.477 122.820 0.018 0.000 1.940 35 A HA -0.275 4.050 4.320 0.008 0.000 0.219 35 A C 2.148 179.691 177.584 -0.069 0.000 1.176 35 A CA 1.946 53.956 52.037 -0.046 0.000 0.631 35 A CB -1.032 17.909 19.000 -0.098 0.000 0.814 35 A HN 0.693 nan 8.150 nan 0.000 0.446 36 H N -0.550 118.524 119.070 0.007 0.000 2.326 36 H HA -0.071 4.490 4.556 0.008 0.000 0.301 36 H C 2.230 177.569 175.328 0.017 0.000 1.081 36 H CA 1.536 57.591 56.048 0.011 0.000 1.334 36 H CB 0.107 29.876 29.762 0.012 0.000 1.385 36 H HN 0.406 nan 8.280 nan 0.000 0.504 37 E N 0.313 120.600 120.200 0.145 0.000 2.049 37 E HA -0.171 4.183 4.350 0.008 0.000 0.198 37 E C 2.536 179.174 176.600 0.065 0.000 1.007 37 E CA 1.126 57.583 56.400 0.096 0.000 0.809 37 E CB -0.640 29.114 29.700 0.089 0.000 0.749 37 E HN 0.258 nan 8.360 nan 0.000 0.450 38 V N 1.450 121.390 119.914 0.043 0.000 2.287 38 V HA -0.263 3.861 4.120 0.008 0.000 0.248 38 V C 2.493 178.590 176.094 0.006 0.000 1.053 38 V CA 1.688 63.999 62.300 0.018 0.000 1.027 38 V CB -0.464 31.358 31.823 -0.001 0.000 0.646 38 V HN 0.162 nan 8.190 nan 0.000 0.447 39 I N 0.047 120.614 120.570 -0.005 0.000 2.264 39 I HA -0.215 3.960 4.170 0.008 0.000 0.248 39 I C 2.402 178.531 176.117 0.019 0.000 1.111 39 I CA 1.568 62.861 61.300 -0.011 0.000 1.382 39 I CB -0.432 37.539 38.000 -0.048 0.000 1.060 39 I HN 0.418 nan 8.210 nan 0.000 0.418 40 E N 0.214 120.441 120.200 0.044 0.000 2.031 40 E HA -0.237 4.118 4.350 0.008 0.000 0.193 40 E C 2.297 178.914 176.600 0.030 0.000 0.994 40 E CA 1.277 57.707 56.400 0.050 0.000 0.800 40 E CB -0.433 29.306 29.700 0.066 0.000 0.752 40 E HN 0.570 nan 8.360 nan 0.000 0.447 41 A N 1.873 124.704 122.820 0.019 0.000 1.884 41 A HA -0.320 4.005 4.320 0.008 0.000 0.219 41 A C 2.232 179.815 177.584 -0.001 0.000 1.197 41 A CA 1.936 53.972 52.037 -0.002 0.000 0.637 41 A CB -0.733 18.268 19.000 0.001 0.000 0.827 41 A HN 0.207 nan 8.150 nan 0.000 0.450 42 Q N -0.591 119.211 119.800 0.002 0.000 2.030 42 Q HA -0.257 4.088 4.340 0.008 0.000 0.204 42 Q C 2.269 178.273 176.000 0.007 0.000 0.986 42 Q CA 2.271 58.074 55.803 0.001 0.000 0.843 42 Q CB -0.338 28.396 28.738 -0.006 0.000 0.904 42 Q HN 0.823 nan 8.270 nan 0.000 0.420 43 Q N -0.558 119.250 119.800 0.013 0.000 2.135 43 Q HA -0.128 4.217 4.340 0.008 0.000 0.204 43 Q C 1.908 177.925 176.000 0.028 0.000 0.981 43 Q CA 1.289 57.104 55.803 0.021 0.000 0.856 43 Q CB -0.167 28.588 28.738 0.028 0.000 0.902 43 Q HN 0.450 nan 8.270 nan 0.000 0.425 44 A N -0.193 122.643 122.820 0.028 0.000 2.125 44 A HA 0.022 4.347 4.320 0.008 0.000 0.219 44 A C 1.617 179.218 177.584 0.028 0.000 1.156 44 A CA 1.437 53.496 52.037 0.037 0.000 0.671 44 A CB -0.315 18.687 19.000 0.003 0.000 0.794 44 A HN 0.538 nan 8.150 nan 0.000 0.459 45 G N -3.056 105.754 108.800 0.017 0.000 2.229 45 G HA2 0.210 4.175 3.960 0.008 0.000 0.189 45 G HA3 0.210 4.175 3.960 0.008 0.000 0.189 45 G C 0.309 175.216 174.900 0.012 0.000 1.000 45 G CA 0.021 45.131 45.100 0.017 0.000 0.663 45 G HN 1.490 nan 8.290 nan 0.000 0.493 46 A N 1.000 123.823 122.820 0.005 0.000 2.362 46 A HA 0.631 4.956 4.320 0.008 0.000 0.276 46 A C 0.575 178.167 177.584 0.013 0.000 1.153 46 A CA 0.017 52.060 52.037 0.009 0.000 0.813 46 A CB 0.159 19.159 19.000 0.000 0.000 1.081 46 A HN 0.484 nan 8.150 nan 0.000 0.507 47 Q N 1.658 121.472 119.800 0.022 0.000 2.281 47 Q HA 0.369 4.713 4.340 0.008 0.000 0.267 47 Q C -0.707 175.308 176.000 0.024 0.000 1.053 47 Q CA -0.125 55.693 55.803 0.025 0.000 0.905 47 Q CB 0.883 29.643 28.738 0.037 0.000 1.195 47 Q HN 0.469 nan 8.270 nan 0.000 0.398 48 V N 1.605 121.525 119.914 0.010 0.000 2.513 48 V HA 0.748 4.872 4.120 0.008 0.000 0.299 48 V C -0.253 175.832 176.094 -0.016 0.000 1.035 48 V CA -0.793 61.508 62.300 0.002 0.000 0.889 48 V CB 1.626 33.444 31.823 -0.008 0.000 0.988 48 V HN 0.842 nan 8.190 nan 0.000 0.440 49 A N 5.293 128.111 122.820 -0.003 0.000 2.365 49 A HA 0.925 5.250 4.320 0.008 0.000 0.318 49 A C -1.087 176.478 177.584 -0.031 0.000 1.091 49 A CA -0.606 51.400 52.037 -0.051 0.000 0.763 49 A CB 1.238 20.279 19.000 0.069 0.000 1.248 49 A HN 0.758 nan 8.150 nan 0.000 0.442 50 L N 2.014 123.178 121.223 -0.099 0.000 2.346 50 L HA 0.681 5.025 4.340 0.008 0.000 0.276 50 L C -1.018 175.866 176.870 0.025 0.000 1.006 50 L CA -1.007 53.818 54.840 -0.025 0.000 0.817 50 L CB 1.895 43.928 42.059 -0.044 0.000 1.272 50 L HN 0.424 nan 8.230 nan 0.000 0.421 51 V N 4.161 124.121 119.914 0.075 0.000 2.531 51 V HA 0.539 4.663 4.120 0.008 0.000 0.301 51 V C -0.298 175.830 176.094 0.057 0.000 1.034 51 V CA -0.327 62.029 62.300 0.094 0.000 0.865 51 V CB 2.408 34.302 31.823 0.118 0.000 0.995 51 V HN 0.528 nan 8.190 nan 0.000 0.424 52 I N 3.370 123.966 120.570 0.043 0.000 2.478 52 I HA 0.562 4.736 4.170 0.008 0.000 0.287 52 I C 0.894 177.026 176.117 0.026 0.000 1.042 52 I CA -0.427 60.890 61.300 0.027 0.000 1.067 52 I CB 2.037 40.044 38.000 0.012 0.000 1.233 52 I HN 0.722 nan 8.210 nan 0.000 0.431 53 G N 3.056 111.872 108.800 0.026 0.000 2.683 53 G HA2 0.359 4.324 3.960 0.008 0.000 0.260 53 G HA3 0.359 4.324 3.960 0.008 0.000 0.260 53 G C 0.741 175.654 174.900 0.022 0.000 1.238 53 G CA 0.056 45.172 45.100 0.027 0.000 0.934 53 G HN 0.845 nan 8.290 nan 0.000 0.534 54 G N -1.416 107.403 108.800 0.031 0.000 3.651 54 G HA2 0.372 4.337 3.960 0.008 0.000 0.279 54 G HA3 0.372 4.337 3.960 0.008 0.000 0.279 54 G C 1.185 176.128 174.900 0.072 0.000 1.024 54 G CA 0.903 46.024 45.100 0.036 0.000 0.813 54 G HN 0.931 nan 8.290 nan 0.000 0.518 55 G N 2.024 110.866 108.800 0.070 0.000 2.448 55 G HA2 -0.227 3.738 3.960 0.008 0.000 0.219 55 G HA3 -0.227 3.738 3.960 0.008 0.000 0.219 55 G C 1.617 176.549 174.900 0.053 0.000 1.127 55 G CA 1.108 46.265 45.100 0.095 0.000 0.766 55 G HN 0.517 nan 8.290 nan 0.000 0.552 56 N N 0.768 119.463 118.700 -0.007 0.000 2.443 56 N HA -0.047 4.697 4.740 0.008 0.000 0.184 56 N C 1.715 177.124 175.510 -0.169 0.000 1.037 56 N CA 1.074 54.070 53.050 -0.091 0.000 0.896 56 N CB -0.173 38.226 38.487 -0.146 0.000 0.959 56 N HN 0.482 nan 8.380 nan 0.000 0.442 57 I N -1.535 119.011 120.570 -0.041 0.000 3.812 57 I HA 0.141 4.315 4.170 0.008 0.000 0.292 57 I C 0.311 176.567 176.117 0.231 0.000 1.206 57 I CA -0.214 61.096 61.300 0.016 0.000 1.370 57 I CB 0.113 38.118 38.000 0.008 0.000 1.328 57 I HN -0.139 nan 8.210 nan 0.000 0.453 58 F N 4.992 124.972 119.950 0.050 0.000 2.626 58 F HA 0.141 4.675 4.527 0.012 0.000 0.374 58 F C 0.716 176.556 175.800 0.067 0.000 1.184 58 F CA -0.086 57.949 58.000 0.058 0.000 1.339 58 F CB -0.278 38.739 39.000 0.029 0.000 1.730 58 F HN -0.059 nan 8.300 nan 0.000 0.650 59 R N 1.565 122.041 120.500 -0.039 0.000 2.873 59 R HA 0.724 5.069 4.340 0.008 0.000 0.264 59 R C 0.055 176.277 176.300 -0.131 0.000 1.026 59 R CA -0.250 55.808 56.100 -0.069 0.000 1.002 59 R CB 1.337 31.711 30.300 0.123 0.000 1.174 59 R HN 0.557 nan 8.270 nan 0.000 0.488 60 G N -0.351 108.376 108.800 -0.122 0.000 2.699 60 G HA2 -0.124 3.841 3.960 0.008 0.000 0.686 60 G HA3 -0.124 3.841 3.960 0.008 0.000 0.686 60 G C 0.518 175.333 174.900 -0.142 0.000 1.301 60 G CA -0.154 44.879 45.100 -0.111 0.000 0.816 60 G HN 0.634 nan 8.290 nan 0.000 0.595 61 A N 0.160 122.921 122.820 -0.099 0.000 1.940 61 A HA 0.199 4.523 4.320 0.008 0.000 0.219 61 A C 2.971 180.502 177.584 -0.089 0.000 1.176 61 A CA 2.916 54.901 52.037 -0.086 0.000 0.631 61 A CB -1.008 17.958 19.000 -0.057 0.000 0.814 61 A HN 2.506 nan 8.150 nan 0.000 0.446 62 G N -0.740 108.011 108.800 -0.083 0.000 2.469 62 G HA2 -0.123 3.842 3.960 0.008 0.000 0.220 62 G HA3 -0.123 3.842 3.960 0.008 0.000 0.220 62 G C 1.445 176.301 174.900 -0.073 0.000 1.136 62 G CA 1.343 46.405 45.100 -0.063 0.000 0.759 62 G HN 0.460 nan 8.290 nan 0.000 0.562 63 L N -0.817 120.309 121.223 -0.162 0.000 2.783 63 L HA 0.351 4.696 4.340 0.008 0.000 0.174 63 L C 2.906 179.477 176.870 -0.497 0.000 1.235 63 L CA 0.607 55.285 54.840 -0.269 0.000 0.862 63 L CB -0.365 41.480 42.059 -0.356 0.000 1.249 63 L HN 0.108 nan 8.230 nan 0.000 0.518 64 A N 0.532 122.908 122.820 -0.740 0.000 2.239 64 A HA 0.329 4.654 4.320 0.008 0.000 0.209 64 A C 1.070 178.534 177.584 -0.200 0.000 1.171 64 A CA 0.582 52.261 52.037 -0.597 0.000 0.768 64 A CB -0.810 17.873 19.000 -0.528 0.000 0.790 64 A HN 0.319 nan 8.150 nan 0.000 0.478 65 A N 0.526 123.260 122.820 -0.144 0.000 2.322 65 A HA 0.550 4.874 4.320 0.008 0.000 0.269 65 A C 1.104 178.675 177.584 -0.022 0.000 1.094 65 A CA 0.170 52.168 52.037 -0.065 0.000 0.807 65 A CB -0.001 18.966 19.000 -0.056 0.000 1.047 65 A HN 1.020 nan 8.150 nan 0.000 0.487 66 S N 1.062 116.758 115.700 -0.007 0.000 2.737 66 S HA 0.340 4.815 4.470 0.008 0.000 0.249 66 S C 1.486 176.096 174.600 0.017 0.000 1.415 66 S CA 0.656 58.862 58.200 0.011 0.000 0.967 66 S CB -0.505 62.700 63.200 0.008 0.000 0.937 66 S HN 2.662 nan 8.310 nan 0.000 0.574 67 G N 0.368 109.181 108.800 0.022 0.000 4.148 67 G HA2 -0.399 3.565 3.960 0.008 0.000 0.221 67 G HA3 -0.399 3.565 3.960 0.008 0.000 0.221 67 G C 0.358 175.278 174.900 0.034 0.000 1.373 67 G CA 0.546 45.660 45.100 0.024 0.000 0.940 67 G HN 1.408 nan 8.290 nan 0.000 0.610 68 M N 3.092 122.717 119.600 0.042 0.000 2.356 68 M HA 0.076 4.560 4.480 0.008 0.000 0.467 68 M C 0.549 176.879 176.300 0.050 0.000 1.544 68 M CA 0.634 55.971 55.300 0.062 0.000 0.831 68 M CB -0.123 32.541 32.600 0.106 0.000 2.044 68 M HN 0.480 nan 8.290 nan 0.000 0.522 69 D N 3.834 124.256 120.400 0.038 0.000 2.581 69 D HA -0.146 4.498 4.640 0.008 0.000 0.238 69 D C 1.021 177.312 176.300 -0.015 0.000 1.145 69 D CA 0.108 54.120 54.000 0.019 0.000 0.866 69 D CB 0.540 41.351 40.800 0.019 0.000 1.151 69 D HN 0.765 nan 8.370 nan 0.000 0.500 70 R N 3.653 124.136 120.500 -0.028 0.000 2.133 70 R HA -0.205 4.140 4.340 0.008 0.000 0.245 70 R C 1.788 177.918 176.300 -0.284 0.000 1.137 70 R CA 2.191 58.219 56.100 -0.121 0.000 0.947 70 R CB -0.906 29.344 30.300 -0.084 0.000 0.865 70 R HN 0.450 nan 8.270 nan 0.000 0.437 71 V N 0.177 119.923 119.914 -0.279 0.000 2.332 71 V HA -0.258 3.866 4.120 0.008 0.000 0.248 71 V C 2.164 178.015 176.094 -0.406 0.000 1.055 71 V CA 2.428 64.486 62.300 -0.404 0.000 1.038 71 V CB -0.849 30.822 31.823 -0.252 0.000 0.651 71 V HN 0.522 nan 8.190 nan 0.000 0.450 72 T N 0.324 114.771 114.554 -0.179 0.000 2.788 72 T HA -0.095 4.260 4.350 0.008 0.000 0.268 72 T C 1.912 176.549 174.700 -0.104 0.000 1.044 72 T CA 1.473 63.534 62.100 -0.066 0.000 1.139 72 T CB -0.565 68.317 68.868 0.022 0.000 0.867 72 T HN 0.626 nan 8.240 nan 0.000 0.454 73 G N 1.473 110.191 108.800 -0.137 0.000 2.402 73 G HA2 -0.191 3.773 3.960 0.008 0.000 0.216 73 G HA3 -0.191 3.773 3.960 0.008 0.000 0.216 73 G C 1.300 175.847 174.900 -0.587 0.000 1.162 73 G CA 0.723 45.673 45.100 -0.250 0.000 0.777 73 G HN 0.361 nan 8.290 nan 0.000 0.539 74 D N 0.168 120.318 120.400 -0.418 0.000 2.117 74 D HA -0.083 4.561 4.640 0.008 0.000 0.197 74 D C 2.228 178.371 176.300 -0.262 0.000 0.987 74 D CA 0.805 54.577 54.000 -0.381 0.000 0.829 74 D CB -0.366 40.194 40.800 -0.399 0.000 0.961 74 D HN 0.238 nan 8.370 nan 0.000 0.460 75 H N 0.200 119.141 119.070 -0.215 0.000 2.289 75 H HA -0.063 4.500 4.556 0.010 0.000 0.296 75 H C 2.327 177.548 175.328 -0.179 0.000 1.091 75 H CA 0.953 56.911 56.048 -0.150 0.000 1.274 75 H CB -0.516 29.189 29.762 -0.095 0.000 1.364 75 H HN 0.205 nan 8.280 nan 0.000 0.490 76 M N -0.510 119.021 119.600 -0.115 0.000 2.065 76 M HA -0.129 4.356 4.480 0.008 0.000 0.259 76 M C 2.678 178.817 176.300 -0.269 0.000 1.069 76 M CA 1.774 56.969 55.300 -0.174 0.000 1.110 76 M CB -0.654 31.823 32.600 -0.206 0.000 1.328 76 M HN 0.347 nan 8.290 nan 0.000 0.405 77 G N 0.078 108.540 108.800 -0.564 0.000 2.469 77 G HA2 -0.254 3.711 3.960 0.008 0.000 0.219 77 G HA3 -0.254 3.711 3.960 0.008 0.000 0.219 77 G C 1.499 176.310 174.900 -0.147 0.000 1.150 77 G CA 1.033 45.897 45.100 -0.393 0.000 0.763 77 G HN 0.381 nan 8.290 nan 0.000 0.561 78 M N -0.219 119.315 119.600 -0.111 0.000 2.175 78 M HA 0.085 4.570 4.480 0.008 0.000 0.264 78 M C 2.553 178.841 176.300 -0.020 0.000 1.063 78 M CA 0.916 56.193 55.300 -0.037 0.000 1.119 78 M CB -0.294 32.309 32.600 0.005 0.000 1.377 78 M HN 0.171 nan 8.290 nan 0.000 0.415 79 L N -0.390 120.819 121.223 -0.024 0.000 2.056 79 L HA -0.149 4.195 4.340 0.008 0.000 0.207 79 L C 2.858 179.731 176.870 0.006 0.000 1.078 79 L CA 1.119 55.955 54.840 -0.006 0.000 0.749 79 L CB -0.984 41.075 42.059 -0.000 0.000 0.901 79 L HN 0.281 nan 8.230 nan 0.000 0.433 80 A N 0.428 123.252 122.820 0.007 0.000 1.892 80 A HA -0.289 4.036 4.320 0.008 0.000 0.218 80 A C 2.451 180.042 177.584 0.011 0.000 1.188 80 A CA 2.644 54.696 52.037 0.025 0.000 0.631 80 A CB -1.191 17.840 19.000 0.052 0.000 0.822 80 A HN 0.541 nan 8.150 nan 0.000 0.447 81 T N -2.828 111.729 114.554 0.005 0.000 2.962 81 T HA -0.040 4.315 4.350 0.008 0.000 0.270 81 T C 1.604 176.311 174.700 0.013 0.000 1.088 81 T CA 1.425 63.531 62.100 0.010 0.000 1.127 81 T CB -0.516 68.360 68.868 0.014 0.000 0.883 81 T HN 0.084 nan 8.240 nan 0.000 0.493 82 V N 1.375 121.297 119.914 0.012 0.000 2.323 82 V HA -0.002 4.123 4.120 0.008 0.000 0.244 82 V C 2.688 178.787 176.094 0.009 0.000 1.041 82 V CA 1.383 63.692 62.300 0.015 0.000 1.025 82 V CB -0.584 31.248 31.823 0.015 0.000 0.656 82 V HN 0.485 nan 8.190 nan 0.000 0.451 83 I N 0.671 121.246 120.570 0.008 0.000 2.118 83 I HA -0.292 3.882 4.170 0.008 0.000 0.241 83 I C 2.483 178.596 176.117 -0.006 0.000 1.070 83 I CA 1.764 63.066 61.300 0.004 0.000 1.327 83 I CB -0.699 37.306 38.000 0.008 0.000 1.034 83 I HN 0.376 nan 8.210 nan 0.000 0.405 84 N N 1.281 119.975 118.700 -0.010 0.000 2.036 84 N HA -0.200 4.545 4.740 0.008 0.000 0.195 84 N C 1.944 177.446 175.510 -0.014 0.000 1.037 84 N CA 1.876 54.916 53.050 -0.017 0.000 0.855 84 N CB -0.549 37.927 38.487 -0.017 0.000 1.033 84 N HN 0.410 nan 8.380 nan 0.000 0.423 85 A N 1.154 123.970 122.820 -0.007 0.000 1.948 85 A HA -0.138 4.186 4.320 0.008 0.000 0.220 85 A C 2.190 179.764 177.584 -0.017 0.000 1.177 85 A CA 1.169 53.199 52.037 -0.011 0.000 0.636 85 A CB -0.637 18.362 19.000 -0.000 0.000 0.815 85 A HN 0.151 nan 8.150 nan 0.000 0.449 86 L N -0.784 120.433 121.223 -0.011 0.000 2.131 86 L HA -0.079 4.265 4.340 0.008 0.000 0.210 86 L C 2.869 179.729 176.870 -0.017 0.000 1.092 86 L CA 1.743 56.575 54.840 -0.013 0.000 0.759 86 L CB -1.022 41.033 42.059 -0.006 0.000 0.903 86 L HN 0.417 nan 8.230 nan 0.000 0.435 87 A N -1.832 120.977 122.820 -0.018 0.000 1.929 87 A HA -0.131 4.194 4.320 0.008 0.000 0.216 87 A C 2.192 179.761 177.584 -0.025 0.000 1.176 87 A CA 1.159 53.184 52.037 -0.020 0.000 0.628 87 A CB -0.323 18.665 19.000 -0.020 0.000 0.816 87 A HN 0.261 nan 8.150 nan 0.000 0.444 88 M N -0.473 119.111 119.600 -0.028 0.000 2.229 88 M HA -0.138 4.347 4.480 0.008 0.000 0.264 88 M C 2.239 178.513 176.300 -0.042 0.000 1.063 88 M CA 1.532 56.812 55.300 -0.034 0.000 1.114 88 M CB -1.196 31.383 32.600 -0.034 0.000 1.387 88 M HN 0.697 nan 8.290 nan 0.000 0.420 89 Q N 0.222 119.997 119.800 -0.041 0.000 2.050 89 Q HA -0.228 4.117 4.340 0.008 0.000 0.202 89 Q C 1.348 177.322 176.000 -0.043 0.000 0.980 89 Q CA 2.120 57.895 55.803 -0.046 0.000 0.840 89 Q CB 0.085 28.798 28.738 -0.041 0.000 0.898 89 Q HN 0.411 nan 8.270 nan 0.000 0.424 90 D N -0.347 120.033 120.400 -0.034 0.000 2.077 90 D HA -0.076 4.569 4.640 0.008 0.000 0.196 90 D C 1.791 178.069 176.300 -0.037 0.000 0.986 90 D CA 1.545 55.526 54.000 -0.031 0.000 0.829 90 D CB -0.213 40.573 40.800 -0.022 0.000 0.983 90 D HN 0.396 nan 8.370 nan 0.000 0.453 91 A N 0.238 123.036 122.820 -0.037 0.000 1.940 91 A HA -0.225 4.099 4.320 0.008 0.000 0.221 91 A C 2.231 179.772 177.584 -0.071 0.000 1.190 91 A CA 1.364 53.373 52.037 -0.045 0.000 0.647 91 A CB -0.919 18.058 19.000 -0.038 0.000 0.821 91 A HN 0.291 nan 8.150 nan 0.000 0.457 92 L N -1.351 119.830 121.223 -0.071 0.000 2.131 92 L HA -0.117 4.227 4.340 0.008 0.000 0.206 92 L C 2.660 179.484 176.870 -0.076 0.000 1.087 92 L CA 1.264 56.053 54.840 -0.085 0.000 0.767 92 L CB -0.436 41.578 42.059 -0.075 0.000 0.917 92 L HN 0.473 nan 8.230 nan 0.000 0.441 93 E N 0.140 120.305 120.200 -0.060 0.000 2.072 93 E HA -0.258 4.096 4.350 0.008 0.000 0.191 93 E C 2.001 178.574 176.600 -0.045 0.000 0.985 93 E CA 0.790 57.160 56.400 -0.051 0.000 0.801 93 E CB -0.004 29.669 29.700 -0.045 0.000 0.750 93 E HN 0.278 nan 8.360 nan 0.000 0.452 94 K N 0.747 121.121 120.400 -0.043 0.000 2.293 94 K HA -0.143 4.182 4.320 0.008 0.000 0.204 94 K C 1.433 178.007 176.600 -0.043 0.000 1.045 94 K CA 0.889 57.155 56.287 -0.036 0.000 0.933 94 K CB 0.037 32.518 32.500 -0.032 0.000 0.736 94 K HN 0.090 nan 8.250 nan 0.000 0.463 95 L N -1.168 120.015 121.223 -0.067 0.000 2.769 95 L HA 0.233 4.577 4.340 0.008 0.000 0.240 95 L C 0.949 177.783 176.870 -0.060 0.000 1.163 95 L CA 0.229 55.020 54.840 -0.081 0.000 0.962 95 L CB 0.901 42.860 42.059 -0.168 0.000 1.258 95 L HN 0.445 nan 8.230 nan 0.000 0.513 96 G N -0.018 108.754 108.800 -0.046 0.000 2.195 96 G HA2 -0.238 3.726 3.960 0.008 0.000 0.224 96 G HA3 -0.238 3.726 3.960 0.008 0.000 0.224 96 G C 0.387 175.266 174.900 -0.036 0.000 0.990 96 G CA -0.082 44.998 45.100 -0.034 0.000 0.639 96 G HN 0.445 nan 8.290 nan 0.000 0.514 97 A N 0.362 123.154 122.820 -0.047 0.000 2.340 97 A HA 0.680 5.005 4.320 0.008 0.000 0.268 97 A C 0.418 177.972 177.584 -0.050 0.000 1.100 97 A CA 0.015 52.024 52.037 -0.046 0.000 0.803 97 A CB 0.465 19.433 19.000 -0.054 0.000 1.043 97 A HN 0.337 nan 8.150 nan 0.000 0.488 98 K N 1.131 121.500 120.400 -0.052 0.000 2.227 98 K HA 0.488 4.813 4.320 0.008 0.000 0.280 98 K C -1.073 175.474 176.600 -0.087 0.000 1.041 98 K CA -0.292 55.955 56.287 -0.066 0.000 0.905 98 K CB 1.429 33.891 32.500 -0.065 0.000 1.068 98 K HN 0.408 nan 8.250 nan 0.000 0.470 99 V N 3.809 123.665 119.914 -0.098 0.000 2.581 99 V HA 0.417 4.541 4.120 0.008 0.000 0.303 99 V C -0.205 175.801 176.094 -0.146 0.000 1.041 99 V CA -0.980 61.253 62.300 -0.111 0.000 0.907 99 V CB 1.706 33.476 31.823 -0.088 0.000 0.994 99 V HN 0.639 nan 8.190 nan 0.000 0.442 100 R N 2.890 123.287 120.500 -0.171 0.000 2.415 100 R HA 0.428 4.772 4.340 0.008 0.000 0.292 100 R C -1.055 175.179 176.300 -0.110 0.000 1.295 100 R CA -0.553 55.432 56.100 -0.190 0.000 1.137 100 R CB 1.356 31.407 30.300 -0.415 0.000 1.135 100 R HN 0.493 nan 8.270 nan 0.000 0.560 101 V N 4.827 124.701 119.914 -0.066 0.000 2.521 101 V HA 0.287 4.412 4.120 0.008 0.000 0.286 101 V C 0.740 176.865 176.094 0.051 0.000 1.034 101 V CA 0.359 62.643 62.300 -0.027 0.000 1.045 101 V CB 0.668 32.483 31.823 -0.013 0.000 0.974 101 V HN 0.521 nan 8.190 nan 0.000 0.480 102 M N 4.303 123.978 119.600 0.125 0.000 2.263 102 M HA 0.366 4.850 4.480 0.008 0.000 0.295 102 M C -0.453 176.027 176.300 0.300 0.000 1.028 102 M CA -0.089 55.376 55.300 0.275 0.000 0.921 102 M CB 2.136 35.034 32.600 0.496 0.000 1.601 102 M HN 0.566 nan 8.290 nan 0.000 0.440 103 S N 1.171 117.001 115.700 0.217 0.000 2.462 103 S HA 0.618 5.092 4.470 0.008 0.000 0.294 103 S C 0.872 175.562 174.600 0.150 0.000 1.144 103 S CA -0.262 58.029 58.200 0.152 0.000 1.088 103 S CB 1.540 64.795 63.200 0.092 0.000 1.009 103 S HN 0.790 nan 8.310 nan 0.000 0.484 104 A N 4.556 127.424 122.820 0.080 0.000 2.121 104 A HA 0.173 4.498 4.320 0.008 0.000 0.218 104 A C 0.873 178.484 177.584 0.044 0.000 1.154 104 A CA 0.816 52.873 52.037 0.034 0.000 0.679 104 A CB -0.769 18.191 19.000 -0.066 0.000 0.795 104 A HN 0.886 nan 8.150 nan 0.000 0.458 105 I N -4.357 116.238 120.570 0.040 0.000 2.603 105 I HA 0.460 4.635 4.170 0.008 0.000 0.300 105 I C -0.519 175.615 176.117 0.028 0.000 1.017 105 I CA -1.119 60.196 61.300 0.025 0.000 1.098 105 I CB 1.656 39.656 38.000 -0.000 0.000 1.279 105 I HN -0.222 nan 8.210 nan 0.000 0.437 106 K N 5.583 125.994 120.400 0.019 0.000 2.402 106 K HA 0.396 4.721 4.320 0.008 0.000 0.285 106 K C -0.575 176.030 176.600 0.009 0.000 1.054 106 K CA 0.288 56.587 56.287 0.020 0.000 1.001 106 K CB 0.474 32.982 32.500 0.013 0.000 0.946 106 K HN 0.595 nan 8.250 nan 0.000 0.473 107 I N 2.901 123.482 120.570 0.017 0.000 2.914 107 I HA 0.029 4.204 4.170 0.008 0.000 0.303 107 I C 0.226 176.353 176.117 0.017 0.000 1.553 107 I CA -0.369 60.938 61.300 0.011 0.000 0.799 107 I CB 0.590 38.596 38.000 0.010 0.000 2.056 107 I HN 0.568 nan 8.210 nan 0.000 0.613 108 N N 1.495 120.204 118.700 0.016 0.000 2.149 108 N HA -0.197 4.548 4.740 0.008 0.000 0.188 108 N C 1.444 176.962 175.510 0.014 0.000 1.019 108 N CA 1.572 54.633 53.050 0.018 0.000 0.857 108 N CB 0.174 38.670 38.487 0.015 0.000 0.997 108 N HN 0.418 nan 8.380 nan 0.000 0.426 109 D N -0.065 120.341 120.400 0.009 0.000 2.103 109 D HA -0.141 4.504 4.640 0.008 0.000 0.190 109 D C 1.868 178.173 176.300 0.008 0.000 0.997 109 D CA 1.257 55.261 54.000 0.007 0.000 0.833 109 D CB -0.348 40.455 40.800 0.005 0.000 0.961 109 D HN 0.097 nan 8.370 nan 0.000 0.447 110 V N 0.386 120.305 119.914 0.010 0.000 2.591 110 V HA -0.046 4.079 4.120 0.008 0.000 0.249 110 V C 1.232 177.334 176.094 0.012 0.000 1.053 110 V CA 0.904 63.210 62.300 0.009 0.000 1.068 110 V CB -0.307 31.521 31.823 0.009 0.000 0.689 110 V HN 0.458 nan 8.190 nan 0.000 0.462 111 C N -1.233 118.078 119.300 0.020 0.000 3.275 111 C HA 0.577 5.042 4.460 0.008 0.000 0.340 111 C C -0.255 174.760 174.990 0.042 0.000 1.366 111 C CA -1.273 57.760 59.018 0.026 0.000 1.227 111 C CB 1.105 28.863 27.740 0.031 0.000 1.512 111 C HN 0.604 nan 8.230 nan 0.000 0.461 112 E N 1.277 121.510 120.200 0.054 0.000 2.392 112 E HA 0.312 4.667 4.350 0.008 0.000 0.256 112 E C -0.654 176.007 176.600 0.100 0.000 1.145 112 E CA -0.202 56.241 56.400 0.073 0.000 0.929 112 E CB 0.537 30.290 29.700 0.089 0.000 0.998 112 E HN 0.659 nan 8.360 nan 0.000 0.442 113 D N 0.808 121.261 120.400 0.088 0.000 2.341 113 D HA 0.042 4.687 4.640 0.008 0.000 0.245 113 D C -0.648 175.743 176.300 0.152 0.000 1.106 113 D CA -0.140 53.923 54.000 0.106 0.000 0.905 113 D CB 0.498 41.333 40.800 0.058 0.000 1.202 113 D HN 0.310 nan 8.370 nan 0.000 0.426 114 F N 3.174 123.168 119.950 0.074 0.000 2.543 114 F HA 0.244 4.771 4.527 0.001 0.000 0.375 114 F C -0.335 175.483 175.800 0.029 0.000 1.075 114 F CA 0.100 58.148 58.000 0.080 0.000 1.225 114 F CB 0.049 39.067 39.000 0.031 0.000 1.099 114 F HN 0.159 nan 8.300 nan 0.000 0.561 115 I N 7.946 127.945 120.570 -0.952 0.000 2.563 115 I HA 0.222 4.396 4.170 0.008 0.000 0.285 115 I C 0.797 176.325 176.117 -0.983 0.000 1.123 115 I CA -0.732 60.072 61.300 -0.826 0.000 1.059 115 I CB 1.840 39.631 38.000 -0.349 0.000 1.229 115 I HN 0.655 nan 8.210 nan 0.000 0.442 116 R N 4.849 124.747 120.500 -1.003 0.000 2.134 116 R HA -0.202 4.142 4.340 0.008 0.000 0.248 116 R C 1.781 177.925 176.300 -0.261 0.000 1.143 116 R CA 2.226 58.036 56.100 -0.483 0.000 0.957 116 R CB 0.045 30.258 30.300 -0.146 0.000 0.867 116 R HN 0.572 nan 8.270 nan 0.000 0.441 117 R N -0.550 119.808 120.500 -0.237 0.000 2.115 117 R HA -0.035 4.309 4.340 0.008 0.000 0.230 117 R C 2.522 178.699 176.300 -0.205 0.000 1.111 117 R CA 1.140 57.141 56.100 -0.165 0.000 0.976 117 R CB -0.189 30.033 30.300 -0.131 0.000 0.870 117 R HN 0.268 nan 8.270 nan 0.000 0.445 118 R N 0.488 120.816 120.500 -0.286 0.000 2.057 118 R HA -0.008 4.336 4.340 0.008 0.000 0.229 118 R C 2.385 178.392 176.300 -0.489 0.000 1.136 118 R CA 1.276 57.127 56.100 -0.416 0.000 0.952 118 R CB -0.425 29.639 30.300 -0.394 0.000 0.848 118 R HN 0.182 nan 8.270 nan 0.000 0.430 119 A N 1.636 124.305 122.820 -0.252 0.000 1.892 119 A HA -0.206 4.119 4.320 0.008 0.000 0.218 119 A C 2.208 179.819 177.584 0.046 0.000 1.188 119 A CA 1.540 53.598 52.037 0.036 0.000 0.631 119 A CB -0.701 18.503 19.000 0.340 0.000 0.822 119 A HN 0.219 nan 8.150 nan 0.000 0.447 120 I N -1.326 119.247 120.570 0.005 0.000 2.163 120 I HA -0.286 3.888 4.170 0.008 0.000 0.243 120 I C 2.702 178.817 176.117 -0.002 0.000 1.085 120 I CA 1.872 63.184 61.300 0.021 0.000 1.347 120 I CB -0.268 37.733 38.000 0.002 0.000 1.044 120 I HN 0.260 nan 8.210 nan 0.000 0.408 121 R N 0.425 120.881 120.500 -0.074 0.000 2.120 121 R HA -0.163 4.182 4.340 0.008 0.000 0.234 121 R C 2.124 178.438 176.300 0.023 0.000 1.123 121 R CA 1.712 57.777 56.100 -0.058 0.000 0.975 121 R CB -0.726 29.506 30.300 -0.114 0.000 0.866 121 R HN 0.512 nan 8.270 nan 0.000 0.446 122 H N -1.318 117.759 119.070 0.012 0.000 2.357 122 H HA -0.066 4.494 4.556 0.006 0.000 0.301 122 H C 1.340 176.673 175.328 0.007 0.000 1.082 122 H CA 0.878 56.930 56.048 0.006 0.000 1.342 122 H CB 0.194 29.960 29.762 0.005 0.000 1.389 122 H HN 0.037 nan 8.280 nan 0.000 0.511 123 L N 1.112 122.423 121.223 0.146 0.000 2.131 123 L HA -0.135 4.209 4.340 0.008 0.000 0.210 123 L C 1.940 178.848 176.870 0.063 0.000 1.092 123 L CA 1.572 56.465 54.840 0.088 0.000 0.759 123 L CB -0.798 41.313 42.059 0.087 0.000 0.903 123 L HN 0.378 nan 8.230 nan 0.000 0.435 124 E N -0.563 119.672 120.200 0.058 0.000 2.208 124 E HA -0.158 4.197 4.350 0.008 0.000 0.193 124 E C 1.542 178.165 176.600 0.039 0.000 0.988 124 E CA 0.501 56.925 56.400 0.040 0.000 0.828 124 E CB 0.043 29.759 29.700 0.027 0.000 0.763 124 E HN 0.420 nan 8.360 nan 0.000 0.478 125 K N -0.307 120.125 120.400 0.053 0.000 2.458 125 K HA 0.066 4.390 4.320 0.008 0.000 0.194 125 K C 0.763 177.381 176.600 0.029 0.000 1.024 125 K CA 0.416 56.729 56.287 0.044 0.000 1.108 125 K CB 0.682 33.220 32.500 0.063 0.000 0.846 125 K HN 0.212 nan 8.250 nan 0.000 0.518 126 G N 1.968 110.785 108.800 0.028 0.000 2.143 126 G HA2 -0.295 3.670 3.960 0.008 0.000 0.249 126 G HA3 -0.295 3.670 3.960 0.008 0.000 0.249 126 G C -0.175 174.725 174.900 0.000 0.000 0.981 126 G CA -0.087 45.021 45.100 0.013 0.000 0.665 126 G HN 0.272 nan 8.290 nan 0.000 0.528 127 R N -0.743 119.758 120.500 0.001 0.000 2.500 127 R HA 0.635 4.980 4.340 0.008 0.000 0.275 127 R C 0.186 176.464 176.300 -0.037 0.000 1.051 127 R CA -0.825 55.255 56.100 -0.034 0.000 1.088 127 R CB 0.642 30.899 30.300 -0.071 0.000 1.063 127 R HN 0.124 nan 8.270 nan 0.000 0.511 128 I N 1.834 122.364 120.570 -0.065 0.000 2.371 128 I HA 0.193 4.368 4.170 0.008 0.000 0.290 128 I C 0.314 176.353 176.117 -0.130 0.000 1.028 128 I CA -0.074 61.177 61.300 -0.080 0.000 1.345 128 I CB 1.138 39.092 38.000 -0.078 0.000 1.407 128 I HN 0.606 nan 8.210 nan 0.000 0.501 129 A N 7.981 130.698 122.820 -0.172 0.000 2.289 129 A HA 0.761 5.086 4.320 0.008 0.000 0.298 129 A C -0.215 177.064 177.584 -0.509 0.000 1.208 129 A CA -0.385 51.441 52.037 -0.350 0.000 0.845 129 A CB 0.047 18.801 19.000 -0.411 0.000 1.125 129 A HN 0.641 nan 8.150 nan 0.000 0.517 130 I N 2.932 123.215 120.570 -0.479 0.000 2.410 130 I HA 0.348 4.523 4.170 0.008 0.000 0.286 130 I C -1.265 174.659 176.117 -0.321 0.000 1.009 130 I CA -0.277 60.810 61.300 -0.355 0.000 1.111 130 I CB 1.286 39.194 38.000 -0.154 0.000 1.262 130 I HN 0.462 nan 8.210 nan 0.000 0.443 131 F N 4.499 124.461 119.950 0.020 0.000 2.422 131 F HA 0.774 5.306 4.527 0.007 0.000 0.333 131 F C 0.565 176.355 175.800 -0.016 0.000 1.095 131 F CA -0.644 57.356 58.000 -0.001 0.000 1.038 131 F CB 1.736 40.701 39.000 -0.058 0.000 1.156 131 F HN 0.443 nan 8.300 nan 0.000 0.483 132 A N 1.402 124.338 122.820 0.193 0.000 2.515 132 A HA 0.787 5.112 4.320 0.008 0.000 0.296 132 A C 0.144 177.760 177.584 0.053 0.000 1.094 132 A CA -0.353 51.739 52.037 0.092 0.000 0.718 132 A CB 1.221 20.261 19.000 0.066 0.000 1.307 132 A HN 1.846 nan 8.150 nan 0.000 0.408 133 A N -0.496 122.339 122.820 0.025 0.000 3.080 133 A HA 0.292 4.616 4.320 0.008 0.000 0.254 133 A C 2.054 179.628 177.584 -0.017 0.000 1.277 133 A CA 1.776 53.817 52.037 0.007 0.000 1.065 133 A CB -2.096 16.914 19.000 0.016 0.000 1.160 133 A HN 3.258 nan 8.150 nan 0.000 0.886 134 G N -1.545 107.237 108.800 -0.030 0.000 2.565 134 G HA2 -0.190 3.775 3.960 0.008 0.000 0.295 134 G HA3 -0.190 3.775 3.960 0.008 0.000 0.295 134 G C 1.674 176.491 174.900 -0.139 0.000 1.165 134 G CA 2.427 47.491 45.100 -0.060 0.000 0.977 134 G HN 2.307 nan 8.290 nan 0.000 0.546 135 T N -1.737 112.731 114.554 -0.143 0.000 3.037 135 T HA 0.459 4.814 4.350 0.008 0.000 0.251 135 T C 2.445 177.048 174.700 -0.161 0.000 1.079 135 T CA 1.849 63.810 62.100 -0.231 0.000 1.067 135 T CB 0.416 69.048 68.868 -0.393 0.000 0.948 135 T HN 2.803 nan 8.240 nan 0.000 0.496 136 G N 1.181 109.936 108.800 -0.076 0.000 2.195 136 G HA2 -0.177 3.787 3.960 0.008 0.000 0.224 136 G HA3 -0.177 3.787 3.960 0.008 0.000 0.224 136 G C -0.255 174.666 174.900 0.035 0.000 0.990 136 G CA -0.155 44.935 45.100 -0.016 0.000 0.639 136 G HN 0.743 nan 8.290 nan 0.000 0.514 137 N N 1.499 120.221 118.700 0.037 0.000 2.362 137 N HA 0.697 5.441 4.740 0.008 0.000 0.299 137 N C -2.639 172.983 175.510 0.187 0.000 1.170 137 N CA -1.597 51.538 53.050 0.142 0.000 0.825 137 N CB 2.314 40.927 38.487 0.209 0.000 1.299 137 N HN 0.135 nan 8.380 nan 0.000 0.502 138 P HA 0.269 nan 4.420 nan 0.000 0.274 138 P C -0.537 176.789 177.300 0.044 0.000 1.246 138 P CA -0.090 62.925 63.100 -0.143 0.000 0.795 138 P CB 0.362 31.795 31.700 -0.445 0.000 1.006 139 F N -3.827 116.102 119.950 -0.035 0.000 2.795 139 F HA -0.175 4.354 4.527 0.003 0.000 0.297 139 F C -0.259 175.309 175.800 -0.387 0.000 0.699 139 F CA 0.542 58.425 58.000 -0.195 0.000 1.384 139 F CB -2.669 36.173 39.000 -0.264 0.000 1.672 139 F HN 0.093 nan 8.300 nan 0.000 0.345 140 F N 0.232 120.218 119.950 0.061 0.000 2.547 140 F HA 0.536 5.066 4.527 0.006 0.000 0.316 140 F C 0.781 176.586 175.800 0.008 0.000 1.121 140 F CA -0.755 57.271 58.000 0.043 0.000 0.911 140 F CB 1.518 40.535 39.000 0.030 0.000 1.179 140 F HN -0.036 nan 8.300 nan 0.000 0.443 141 T N -1.728 112.935 114.554 0.181 0.000 2.754 141 T HA 0.138 4.492 4.350 0.008 0.000 0.286 141 T C 1.163 175.924 174.700 0.101 0.000 0.997 141 T CA -0.325 61.839 62.100 0.106 0.000 0.982 141 T CB 0.902 69.822 68.868 0.087 0.000 1.027 141 T HN 0.584 nan 8.240 nan 0.000 0.529 142 T N 0.604 115.198 114.554 0.067 0.000 2.788 142 T HA -0.088 4.266 4.350 0.008 0.000 0.268 142 T C 1.500 176.234 174.700 0.056 0.000 1.044 142 T CA 1.321 63.452 62.100 0.052 0.000 1.139 142 T CB -0.517 68.378 68.868 0.044 0.000 0.867 142 T HN 0.630 nan 8.240 nan 0.000 0.454 143 D N 0.952 121.396 120.400 0.072 0.000 2.144 143 D HA -0.044 4.600 4.640 0.008 0.000 0.199 143 D C 2.383 178.728 176.300 0.076 0.000 0.984 143 D CA 0.830 54.878 54.000 0.080 0.000 0.834 143 D CB -0.340 40.519 40.800 0.099 0.000 0.955 143 D HN 0.231 nan 8.370 nan 0.000 0.465 144 S N -0.207 115.552 115.700 0.098 0.000 2.368 144 S HA -0.092 4.383 4.470 0.008 0.000 0.225 144 S C 2.020 176.616 174.600 -0.006 0.000 1.030 144 S CA 1.352 59.609 58.200 0.096 0.000 0.999 144 S CB -0.389 62.952 63.200 0.235 0.000 0.844 144 S HN 0.414 nan 8.310 nan 0.000 0.459 145 G N 0.404 109.188 108.800 -0.028 0.000 2.448 145 G HA2 0.092 4.056 3.960 0.008 0.000 0.218 145 G HA3 0.092 4.056 3.960 0.008 0.000 0.218 145 G C 1.434 176.258 174.900 -0.126 0.000 1.135 145 G CA 0.815 45.843 45.100 -0.121 0.000 0.784 145 G HN 0.553 nan 8.290 nan 0.000 0.543 146 A N 1.131 123.926 122.820 -0.042 0.000 1.898 146 A HA 0.437 4.762 4.320 0.008 0.000 0.214 146 A C 2.783 180.351 177.584 -0.026 0.000 1.183 146 A CA 1.824 53.853 52.037 -0.012 0.000 0.622 146 A CB -0.716 18.308 19.000 0.039 0.000 0.824 146 A HN 0.603 nan 8.150 nan 0.000 0.444 147 A N -0.011 122.802 122.820 -0.012 0.000 1.865 147 A HA -0.108 4.216 4.320 0.008 0.000 0.217 147 A C 2.209 179.756 177.584 -0.062 0.000 1.191 147 A CA 1.543 53.573 52.037 -0.012 0.000 0.623 147 A CB -0.805 18.204 19.000 0.016 0.000 0.826 147 A HN 0.533 nan 8.150 nan 0.000 0.444 148 L N -1.038 120.121 121.223 -0.107 0.000 1.990 148 L HA -0.242 4.102 4.340 0.008 0.000 0.213 148 L C 2.808 179.557 176.870 -0.200 0.000 1.072 148 L CA 1.831 56.577 54.840 -0.157 0.000 0.755 148 L CB -0.386 41.542 42.059 -0.218 0.000 0.889 148 L HN 0.351 nan 8.230 nan 0.000 0.432 149 R N -0.157 120.166 120.500 -0.295 0.000 2.081 149 R HA -0.108 4.237 4.340 0.008 0.000 0.235 149 R C 2.210 178.410 176.300 -0.168 0.000 1.131 149 R CA 1.377 57.214 56.100 -0.438 0.000 0.960 149 R CB -0.994 28.866 30.300 -0.734 0.000 0.856 149 R HN 0.500 nan 8.270 nan 0.000 0.436 150 A N 1.318 124.097 122.820 -0.068 0.000 1.917 150 A HA -0.164 4.160 4.320 0.008 0.000 0.219 150 A C 2.318 179.905 177.584 0.004 0.000 1.182 150 A CA 1.509 53.552 52.037 0.011 0.000 0.633 150 A CB -0.578 18.432 19.000 0.016 0.000 0.819 150 A HN 0.230 nan 8.150 nan 0.000 0.448 151 I N -0.748 119.807 120.570 -0.026 0.000 2.252 151 I HA -0.228 3.947 4.170 0.008 0.000 0.245 151 I C 2.476 178.589 176.117 -0.007 0.000 1.102 151 I CA 1.470 62.758 61.300 -0.020 0.000 1.385 151 I CB -0.480 37.495 38.000 -0.041 0.000 1.064 151 I HN 0.420 nan 8.210 nan 0.000 0.414 152 E N 1.300 121.491 120.200 -0.014 0.000 2.051 152 E HA -0.218 4.137 4.350 0.008 0.000 0.192 152 E C 2.174 178.814 176.600 0.066 0.000 0.991 152 E CA 1.702 58.121 56.400 0.032 0.000 0.799 152 E CB -0.230 29.515 29.700 0.075 0.000 0.748 152 E HN 0.622 nan 8.360 nan 0.000 0.449 153 I N -2.311 118.311 120.570 0.087 0.000 3.291 153 I HA 0.180 4.355 4.170 0.008 0.000 0.279 153 I C 1.011 177.176 176.117 0.079 0.000 1.294 153 I CA 0.718 62.088 61.300 0.117 0.000 1.428 153 I CB -0.470 37.648 38.000 0.196 0.000 1.070 153 I HN 0.151 nan 8.210 nan 0.000 0.478 154 G N 2.058 110.891 108.800 0.054 0.000 2.289 154 G HA2 -0.158 3.807 3.960 0.008 0.000 0.280 154 G HA3 -0.158 3.807 3.960 0.008 0.000 0.280 154 G C 0.281 175.212 174.900 0.051 0.000 1.089 154 G CA 0.112 45.238 45.100 0.042 0.000 0.939 154 G HN 0.969 nan 8.290 nan 0.000 0.499 155 A N -0.459 122.394 122.820 0.055 0.000 2.386 155 A HA 0.587 4.911 4.320 0.008 0.000 0.248 155 A C 1.229 178.849 177.584 0.060 0.000 1.082 155 A CA 0.484 52.556 52.037 0.060 0.000 0.789 155 A CB 0.436 19.470 19.000 0.057 0.000 1.025 155 A HN 0.262 nan 8.150 nan 0.000 0.490 156 D N -0.754 119.696 120.400 0.083 0.000 2.289 156 D HA 0.149 4.793 4.640 0.008 0.000 0.207 156 D C -0.208 176.152 176.300 0.100 0.000 0.966 156 D CA 1.084 55.171 54.000 0.145 0.000 0.868 156 D CB 0.182 41.128 40.800 0.242 0.000 0.943 156 D HN 0.294 nan 8.370 nan 0.000 0.514 157 L N 0.334 121.535 121.223 -0.035 0.000 2.592 157 L HA 0.340 4.685 4.340 0.008 0.000 0.258 157 L C -2.171 174.618 176.870 -0.135 0.000 0.926 157 L CA -0.916 53.799 54.840 -0.208 0.000 0.885 157 L CB 2.028 43.699 42.059 -0.646 0.000 1.380 157 L HN -0.241 nan 8.230 nan 0.000 0.415 158 L N 5.112 126.271 121.223 -0.106 0.000 2.280 158 L HA 0.639 4.984 4.340 0.008 0.000 0.287 158 L C -1.501 175.328 176.870 -0.069 0.000 1.023 158 L CA -0.052 54.759 54.840 -0.049 0.000 0.819 158 L CB 1.162 43.224 42.059 0.005 0.000 1.212 158 L HN 0.627 nan 8.230 nan 0.000 0.420 159 L N 5.692 126.884 121.223 -0.052 0.000 2.255 159 L HA 0.445 4.790 4.340 0.008 0.000 0.289 159 L C 0.090 177.060 176.870 0.165 0.000 1.046 159 L CA -0.221 54.605 54.840 -0.025 0.000 0.816 159 L CB 0.818 42.805 42.059 -0.119 0.000 1.197 159 L HN 0.584 nan 8.230 nan 0.000 0.427 160 K N 3.885 124.410 120.400 0.209 0.000 2.299 160 K HA 0.554 4.878 4.320 0.008 0.000 0.268 160 K C -0.378 176.382 176.600 0.266 0.000 1.075 160 K CA -0.532 55.880 56.287 0.208 0.000 0.936 160 K CB 1.061 33.643 32.500 0.136 0.000 1.228 160 K HN 0.638 nan 8.250 nan 0.000 0.454 161 A N 3.601 126.521 122.820 0.167 0.000 2.396 161 A HA 0.278 4.602 4.320 0.008 0.000 0.279 161 A C 0.021 177.535 177.584 -0.116 0.000 1.165 161 A CA -0.223 51.705 52.037 -0.182 0.000 0.824 161 A CB 0.056 18.864 19.000 -0.320 0.000 1.100 161 A HN 0.801 nan 8.150 nan 0.000 0.516 162 T N 0.082 114.564 114.554 -0.120 0.000 2.907 162 T HA 0.480 4.835 4.350 0.008 0.000 0.290 162 T C 0.856 175.514 174.700 -0.070 0.000 1.066 162 T CA -0.834 61.234 62.100 -0.053 0.000 1.012 162 T CB 1.385 70.258 68.868 0.009 0.000 1.184 162 T HN 0.502 nan 8.240 nan 0.000 0.522 163 K N -0.045 120.333 120.400 -0.038 0.000 2.001 163 K HA -0.003 4.322 4.320 0.008 0.000 0.214 163 K C 0.688 177.274 176.600 -0.023 0.000 1.050 163 K CA 1.136 57.401 56.287 -0.037 0.000 0.934 163 K CB -0.449 32.038 32.500 -0.023 0.000 0.718 163 K HN 0.381 nan 8.250 nan 0.000 0.443 164 V N 3.013 122.932 119.914 0.009 0.000 2.521 164 V HA -0.057 4.068 4.120 0.008 0.000 0.286 164 V C 0.153 176.319 176.094 0.118 0.000 1.034 164 V CA -0.134 62.197 62.300 0.053 0.000 1.045 164 V CB 0.968 32.841 31.823 0.083 0.000 0.974 164 V HN 0.252 nan 8.190 nan 0.000 0.480 165 D N 4.773 125.272 120.400 0.166 0.000 2.435 165 D HA 0.426 5.070 4.640 0.008 0.000 0.230 165 D C 0.478 176.950 176.300 0.285 0.000 1.215 165 D CA 1.335 55.449 54.000 0.191 0.000 0.947 165 D CB 0.287 41.182 40.800 0.159 0.000 1.048 165 D HN 0.894 nan 8.370 nan 0.000 0.512 166 G N 1.604 110.524 108.800 0.201 0.000 2.549 166 G HA2 -0.154 3.810 3.960 0.008 0.000 0.404 166 G HA3 -0.154 3.810 3.960 0.008 0.000 0.404 166 G C -0.881 174.065 174.900 0.077 0.000 1.292 166 G CA -0.375 44.770 45.100 0.075 0.000 0.935 166 G HN 0.406 nan 8.290 nan 0.000 0.512 167 V N 0.487 120.377 119.914 -0.040 0.000 2.427 167 V HA 0.710 4.834 4.120 0.008 0.000 0.286 167 V C -0.377 175.709 176.094 -0.014 0.000 1.034 167 V CA -0.574 61.770 62.300 0.073 0.000 0.893 167 V CB 1.095 32.966 31.823 0.081 0.000 0.982 167 V HN 0.685 nan 8.190 nan 0.000 0.452 168 Y N 1.579 121.981 120.300 0.171 0.000 2.549 168 Y HA 0.376 4.930 4.550 0.007 0.000 0.339 168 Y C 1.090 177.096 175.900 0.176 0.000 1.053 168 Y CA -0.965 57.195 58.100 0.099 0.000 1.105 168 Y CB 1.474 39.948 38.460 0.023 0.000 1.258 168 Y HN 0.778 nan 8.280 nan 0.000 0.478 169 D N -0.177 120.348 120.400 0.207 0.000 2.085 169 D HA -0.058 4.587 4.640 0.008 0.000 0.199 169 D C -0.327 176.085 176.300 0.186 0.000 0.981 169 D CA 1.327 55.458 54.000 0.219 0.000 0.834 169 D CB 0.117 40.953 40.800 0.059 0.000 0.992 169 D HN 0.020 nan 8.370 nan 0.000 0.457 170 K N 1.933 122.433 120.400 0.166 0.000 2.464 170 K HA 0.155 4.479 4.320 0.008 0.000 0.252 170 K C -1.082 175.609 176.600 0.152 0.000 1.000 170 K CA -0.623 55.784 56.287 0.200 0.000 0.951 170 K CB 1.082 33.846 32.500 0.440 0.000 1.183 170 K HN 0.212 nan 8.250 nan 0.000 0.445 171 D N 2.762 123.226 120.400 0.107 0.000 4.807 171 D HA -0.176 4.468 4.640 0.008 0.000 0.089 171 D C -2.086 174.184 176.300 -0.050 0.000 0.920 171 D CA -0.089 53.931 54.000 0.033 0.000 0.535 171 D CB -0.140 40.675 40.800 0.024 0.000 1.119 171 D HN 0.224 nan 8.370 nan 0.000 0.589 172 P HA -0.012 nan 4.420 nan 0.000 0.277 172 P C 0.573 177.774 177.300 -0.164 0.000 1.617 172 P CA 0.786 63.684 63.100 -0.337 0.000 0.829 172 P CB 0.083 31.389 31.700 -0.657 0.000 1.774 173 K N 0.034 120.391 120.400 -0.072 0.000 3.179 173 K HA 0.067 4.391 4.320 0.008 0.000 0.217 173 K C 0.671 177.269 176.600 -0.004 0.000 2.086 173 K CA 0.403 56.666 56.287 -0.039 0.000 1.488 173 K CB -0.659 31.815 32.500 -0.044 0.000 2.388 173 K HN -0.283 nan 8.250 nan 0.000 0.586 174 K N 1.819 122.221 120.400 0.004 0.000 3.245 174 K HA 0.183 4.508 4.320 0.008 0.000 0.285 174 K C -1.350 175.274 176.600 0.039 0.000 1.156 174 K CA 0.438 56.725 56.287 -0.001 0.000 1.162 174 K CB -1.131 31.360 32.500 -0.016 0.000 1.365 174 K HN 0.495 nan 8.250 nan 0.000 0.316 175 H N -2.540 116.512 119.070 -0.031 0.000 2.834 175 H HA -0.061 4.500 4.556 0.007 0.000 0.252 175 H C -0.538 174.766 175.328 -0.040 0.000 1.260 175 H CA 0.096 56.128 56.048 -0.027 0.000 1.663 175 H CB 0.087 29.839 29.762 -0.017 0.000 1.835 175 H HN 0.135 nan 8.280 nan 0.000 0.481 176 S N 1.253 117.048 115.700 0.158 0.000 2.524 176 S HA -0.031 4.443 4.470 0.008 0.000 0.222 176 S C 1.020 175.591 174.600 -0.048 0.000 1.040 176 S CA 0.864 59.080 58.200 0.028 0.000 0.915 176 S CB 0.405 63.628 63.200 0.038 0.000 0.831 176 S HN 0.594 nan 8.310 nan 0.000 0.492 177 D N 2.021 122.335 120.400 -0.144 0.000 2.340 177 D HA 0.343 4.987 4.640 0.008 0.000 0.220 177 D C 0.669 176.803 176.300 -0.277 0.000 1.039 177 D CA 0.209 54.071 54.000 -0.230 0.000 0.866 177 D CB 0.202 40.827 40.800 -0.292 0.000 0.913 177 D HN 0.510 nan 8.370 nan 0.000 0.523 178 A N 0.543 123.202 122.820 -0.268 0.000 2.584 178 A HA 0.266 4.591 4.320 0.008 0.000 0.239 178 A C 0.433 178.027 177.584 0.017 0.000 1.043 178 A CA 0.138 52.099 52.037 -0.127 0.000 0.756 178 A CB 0.065 19.040 19.000 -0.043 0.000 0.963 178 A HN 0.161 nan 8.150 nan 0.000 0.511 179 V N 1.246 121.150 119.914 -0.017 0.000 2.581 179 V HA 0.647 4.771 4.120 0.008 0.000 0.303 179 V C 0.315 176.281 176.094 -0.214 0.000 1.041 179 V CA -1.150 61.109 62.300 -0.068 0.000 0.907 179 V CB 1.510 33.225 31.823 -0.179 0.000 0.994 179 V HN 0.902 nan 8.190 nan 0.000 0.442 180 R N 2.626 122.944 120.500 -0.304 0.000 2.196 180 R HA 0.348 4.692 4.340 0.008 0.000 0.340 180 R C -1.051 175.013 176.300 -0.393 0.000 1.043 180 R CA -0.550 55.145 56.100 -0.675 0.000 0.883 180 R CB 0.298 30.209 30.300 -0.648 0.000 1.078 180 R HN 0.837 nan 8.270 nan 0.000 0.462 181 Y N 2.973 123.118 120.300 -0.258 0.000 2.805 181 Y HA -0.194 4.361 4.550 0.008 0.000 0.331 181 Y C 1.422 177.245 175.900 -0.128 0.000 1.241 181 Y CA 0.376 58.389 58.100 -0.144 0.000 1.546 181 Y CB 0.410 38.802 38.460 -0.113 0.000 1.248 181 Y HN 0.715 nan 8.280 nan 0.000 0.559 182 D N 1.133 121.566 120.400 0.055 0.000 2.117 182 D HA -0.087 4.558 4.640 0.008 0.000 0.198 182 D C 0.276 176.597 176.300 0.035 0.000 0.982 182 D CA 1.509 55.523 54.000 0.025 0.000 0.828 182 D CB 0.282 41.094 40.800 0.019 0.000 0.967 182 D HN 0.466 nan 8.370 nan 0.000 0.464 183 S N -1.787 113.947 115.700 0.055 0.000 2.588 183 S HA 0.621 5.096 4.470 0.008 0.000 0.269 183 S C -1.386 173.210 174.600 -0.007 0.000 1.157 183 S CA -1.079 57.131 58.200 0.016 0.000 0.824 183 S CB 1.183 64.388 63.200 0.009 0.000 1.126 183 S HN 0.056 nan 8.310 nan 0.000 0.464 184 L N 1.485 122.670 121.223 -0.063 0.000 2.506 184 L HA 0.618 4.963 4.340 0.008 0.000 0.257 184 L C -0.072 176.737 176.870 -0.102 0.000 0.964 184 L CA -0.714 54.059 54.840 -0.112 0.000 0.836 184 L CB 2.782 44.719 42.059 -0.204 0.000 1.384 184 L HN 1.086 nan 8.230 nan 0.000 0.410 185 T N -2.774 111.742 114.554 -0.065 0.000 2.902 185 T HA 0.296 4.651 4.350 0.008 0.000 0.280 185 T C 1.074 175.767 174.700 -0.012 0.000 0.992 185 T CA -0.171 61.911 62.100 -0.028 0.000 1.015 185 T CB 0.758 69.647 68.868 0.035 0.000 1.044 185 T HN 0.406 nan 8.240 nan 0.000 0.520 186 Y N 0.874 121.191 120.300 0.028 0.000 2.151 186 Y HA -0.161 4.394 4.550 0.008 0.000 0.284 186 Y C 2.309 178.302 175.900 0.155 0.000 1.166 186 Y CA 2.253 60.396 58.100 0.071 0.000 1.163 186 Y CB -0.481 37.905 38.460 -0.123 0.000 0.974 186 Y HN 0.753 nan 8.280 nan 0.000 0.511 187 D N -0.695 119.834 120.400 0.216 0.000 2.103 187 D HA -0.133 4.511 4.640 0.008 0.000 0.199 187 D C 1.905 178.256 176.300 0.086 0.000 0.978 187 D CA 1.378 55.464 54.000 0.144 0.000 0.829 187 D CB -0.188 40.668 40.800 0.093 0.000 0.981 187 D HN 0.344 nan 8.370 nan 0.000 0.464 188 E N 0.190 120.415 120.200 0.041 0.000 2.114 188 E HA -0.208 4.147 4.350 0.008 0.000 0.199 188 E C 2.130 178.696 176.600 -0.057 0.000 1.008 188 E CA 0.986 57.373 56.400 -0.022 0.000 0.810 188 E CB -0.007 29.655 29.700 -0.063 0.000 0.739 188 E HN 0.092 nan 8.360 nan 0.000 0.456 189 V N 0.995 120.888 119.914 -0.035 0.000 2.231 189 V HA -0.306 3.818 4.120 0.008 0.000 0.248 189 V C 2.243 178.302 176.094 -0.059 0.000 1.054 189 V CA 1.969 64.225 62.300 -0.073 0.000 1.015 189 V CB -0.457 31.373 31.823 0.012 0.000 0.638 189 V HN 0.276 nan 8.190 nan 0.000 0.444 190 I N -0.711 119.886 120.570 0.044 0.000 2.252 190 I HA -0.298 3.877 4.170 0.008 0.000 0.245 190 I C 2.529 178.653 176.117 0.011 0.000 1.102 190 I CA 1.997 63.317 61.300 0.032 0.000 1.385 190 I CB -0.291 37.794 38.000 0.142 0.000 1.064 190 I HN 0.337 nan 8.210 nan 0.000 0.414 191 M N 0.300 119.913 119.600 0.022 0.000 2.108 191 M HA -0.283 4.202 4.480 0.008 0.000 0.261 191 M C 1.608 177.906 176.300 -0.003 0.000 1.066 191 M CA 1.906 57.214 55.300 0.013 0.000 1.107 191 M CB -0.069 32.541 32.600 0.016 0.000 1.356 191 M HN 0.220 nan 8.290 nan 0.000 0.406 192 Q N -0.139 119.647 119.800 -0.024 0.000 2.247 192 Q HA 0.179 4.523 4.340 0.008 0.000 0.205 192 Q C 0.864 176.848 176.000 -0.026 0.000 0.896 192 Q CA 0.302 56.091 55.803 -0.023 0.000 0.950 192 Q CB 0.143 28.851 28.738 -0.049 0.000 1.054 192 Q HN 0.833 nan 8.270 nan 0.000 0.482 193 G N 1.247 110.027 108.800 -0.034 0.000 2.244 193 G HA2 -0.308 3.657 3.960 0.008 0.000 0.274 193 G HA3 -0.308 3.657 3.960 0.008 0.000 0.274 193 G C 0.134 174.998 174.900 -0.061 0.000 1.002 193 G CA 0.258 45.333 45.100 -0.041 0.000 0.740 193 G HN 0.338 nan 8.290 nan 0.000 0.516 194 L N 0.441 121.611 121.223 -0.088 0.000 2.426 194 L HA 0.425 4.769 4.340 0.008 0.000 0.271 194 L C 0.794 177.565 176.870 -0.166 0.000 1.169 194 L CA -0.165 54.617 54.840 -0.097 0.000 0.836 194 L CB 0.597 42.582 42.059 -0.124 0.000 1.112 194 L HN 0.453 nan 8.230 nan 0.000 0.465 195 E N 2.388 122.512 120.200 -0.127 0.000 2.176 195 E HA 0.429 4.784 4.350 0.008 0.000 0.267 195 E C -0.356 176.162 176.600 -0.137 0.000 0.893 195 E CA -0.742 55.557 56.400 -0.169 0.000 0.761 195 E CB 2.168 31.808 29.700 -0.100 0.000 1.133 195 E HN 0.320 nan 8.360 nan 0.000 0.409 196 V N 1.874 121.667 119.914 -0.203 0.000 3.001 196 V HA 0.220 4.344 4.120 0.008 0.000 0.228 196 V C 0.554 176.643 176.094 -0.008 0.000 1.204 196 V CA 0.347 62.599 62.300 -0.080 0.000 1.247 196 V CB -0.092 31.701 31.823 -0.050 0.000 1.093 196 V HN 0.641 nan 8.190 nan 0.000 0.504 197 M N 1.258 120.861 119.600 0.006 0.000 2.690 197 M HA 0.420 4.905 4.480 0.008 0.000 0.302 197 M C -1.099 175.229 176.300 0.047 0.000 1.234 197 M CA -0.781 54.569 55.300 0.082 0.000 0.853 197 M CB 1.721 34.436 32.600 0.192 0.000 1.748 197 M HN 0.398 nan 8.290 nan 0.000 0.469 198 D N 0.509 120.948 120.400 0.065 0.000 2.443 198 D HA -0.039 4.605 4.640 0.008 0.000 0.234 198 D C 0.355 176.711 176.300 0.093 0.000 1.172 198 D CA 0.130 54.161 54.000 0.053 0.000 0.878 198 D CB 0.531 41.364 40.800 0.054 0.000 1.204 198 D HN 0.677 nan 8.370 nan 0.000 0.453 199 T N 1.990 116.584 114.554 0.066 0.000 2.594 199 T HA -0.283 4.071 4.350 0.008 0.000 0.266 199 T C 2.010 176.806 174.700 0.160 0.000 1.070 199 T CA 2.519 64.683 62.100 0.107 0.000 1.166 199 T CB -0.703 68.201 68.868 0.061 0.000 0.862 199 T HN 0.705 nan 8.240 nan 0.000 0.436 200 A N 1.650 124.540 122.820 0.117 0.000 1.908 200 A HA 0.078 4.403 4.320 0.008 0.000 0.218 200 A C 2.717 180.402 177.584 0.169 0.000 1.181 200 A CA 2.258 54.376 52.037 0.135 0.000 0.627 200 A CB -1.266 17.811 19.000 0.128 0.000 0.818 200 A HN 0.615 nan 8.150 nan 0.000 0.445 201 A N -1.741 121.190 122.820 0.185 0.000 1.930 201 A HA 0.012 4.336 4.320 0.008 0.000 0.217 201 A C 2.020 179.726 177.584 0.204 0.000 1.175 201 A CA 1.530 53.674 52.037 0.179 0.000 0.627 201 A CB -0.633 18.470 19.000 0.171 0.000 0.815 201 A HN 0.572 nan 8.150 nan 0.000 0.443 202 F N 0.840 120.839 119.950 0.082 0.000 2.146 202 F HA -0.020 4.511 4.527 0.007 0.000 0.298 202 F C 2.575 178.415 175.800 0.067 0.000 1.096 202 F CA 0.832 58.898 58.000 0.110 0.000 1.275 202 F CB -0.499 38.566 39.000 0.108 0.000 1.008 202 F HN 0.252 nan 8.300 nan 0.000 0.480 203 A N 0.413 123.303 122.820 0.116 0.000 1.883 203 A HA -0.190 4.135 4.320 0.008 0.000 0.217 203 A C 2.388 179.900 177.584 -0.119 0.000 1.186 203 A CA 1.768 53.790 52.037 -0.025 0.000 0.624 203 A CB -1.252 17.774 19.000 0.043 0.000 0.822 203 A HN 0.486 nan 8.150 nan 0.000 0.444 204 L N -0.878 120.317 121.223 -0.046 0.000 2.012 204 L HA -0.238 4.107 4.340 0.008 0.000 0.210 204 L C 3.012 179.803 176.870 -0.132 0.000 1.073 204 L CA 1.513 56.315 54.840 -0.063 0.000 0.748 204 L CB -0.471 41.581 42.059 -0.010 0.000 0.891 204 L HN 0.470 nan 8.230 nan 0.000 0.431 205 A N -0.538 122.198 122.820 -0.139 0.000 1.969 205 A HA -0.240 4.085 4.320 0.008 0.000 0.218 205 A C 2.374 179.657 177.584 -0.502 0.000 1.169 205 A CA 1.536 53.473 52.037 -0.167 0.000 0.635 205 A CB -0.527 18.475 19.000 0.003 0.000 0.810 205 A HN 0.413 nan 8.150 nan 0.000 0.445 206 R N -0.404 119.604 120.500 -0.820 0.000 2.115 206 R HA -0.112 4.232 4.340 0.008 0.000 0.226 206 R C 0.950 176.852 176.300 -0.663 0.000 1.100 206 R CA 1.421 56.732 56.100 -1.314 0.000 0.980 206 R CB -0.225 29.454 30.300 -1.035 0.000 0.875 206 R HN 0.409 nan 8.270 nan 0.000 0.445 207 D N -0.223 119.949 120.400 -0.381 0.000 2.178 207 D HA -0.066 4.578 4.640 0.008 0.000 0.202 207 D C 1.302 177.485 176.300 -0.195 0.000 0.974 207 D CA 1.249 55.111 54.000 -0.230 0.000 0.841 207 D CB 0.068 40.782 40.800 -0.145 0.000 0.953 207 D HN 0.115 nan 8.370 nan 0.000 0.478 208 S N -0.147 115.434 115.700 -0.197 0.000 2.556 208 S HA -0.029 4.445 4.470 0.008 0.000 0.216 208 S C 0.018 174.545 174.600 -0.122 0.000 0.970 208 S CA -0.176 57.948 58.200 -0.127 0.000 0.912 208 S CB 0.561 63.709 63.200 -0.086 0.000 0.790 208 S HN 0.087 nan 8.310 nan 0.000 0.504 209 D N 1.071 121.339 120.400 -0.219 0.000 2.716 209 D HA -0.160 4.484 4.640 0.008 0.000 0.239 209 D C -0.585 175.744 176.300 0.048 0.000 1.125 209 D CA 0.129 54.063 54.000 -0.112 0.000 0.681 209 D CB -1.487 39.291 40.800 -0.038 0.000 1.070 209 D HN 0.353 nan 8.370 nan 0.000 0.432 210 L N 0.988 122.241 121.223 0.050 0.000 2.369 210 L HA 0.421 4.765 4.340 0.008 0.000 0.279 210 L C -2.055 174.903 176.870 0.147 0.000 1.108 210 L CA -1.074 53.816 54.840 0.084 0.000 0.852 210 L CB 0.585 42.673 42.059 0.048 0.000 1.169 210 L HN -0.133 nan 8.230 nan 0.000 0.452 211 P HA 0.082 nan 4.420 nan 0.000 0.262 211 P C -0.903 176.379 177.300 -0.030 0.000 1.199 211 P CA 0.428 63.546 63.100 0.031 0.000 0.763 211 P CB 0.302 32.022 31.700 0.033 0.000 0.790 212 L N 4.118 125.305 121.223 -0.060 0.000 2.344 212 L HA 0.620 4.964 4.340 0.008 0.000 0.272 212 L C 0.783 177.593 176.870 -0.100 0.000 1.035 212 L CA -0.759 54.044 54.840 -0.062 0.000 0.807 212 L CB 1.759 43.796 42.059 -0.036 0.000 1.237 212 L HN 0.295 nan 8.230 nan 0.000 0.442 213 R N 2.699 123.141 120.500 -0.097 0.000 2.518 213 R HA 0.451 4.795 4.340 0.008 0.000 0.296 213 R C -1.369 174.943 176.300 0.020 0.000 1.080 213 R CA -0.641 55.399 56.100 -0.101 0.000 0.922 213 R CB 1.033 31.184 30.300 -0.248 0.000 1.184 213 R HN 0.402 nan 8.270 nan 0.000 0.445 214 I N 6.635 127.259 120.570 0.089 0.000 2.428 214 I HA 0.448 4.623 4.170 0.008 0.000 0.289 214 I C 0.192 176.505 176.117 0.327 0.000 1.019 214 I CA -0.376 61.043 61.300 0.198 0.000 1.351 214 I CB 0.099 38.171 38.000 0.119 0.000 1.412 214 I HN 0.711 nan 8.210 nan 0.000 0.513 215 F N 1.828 121.792 119.950 0.023 0.000 2.926 215 F HA 0.675 5.206 4.527 0.007 0.000 0.321 215 F C 0.653 176.477 175.800 0.041 0.000 1.168 215 F CA -0.871 57.148 58.000 0.031 0.000 0.890 215 F CB 0.963 39.972 39.000 0.015 0.000 1.357 215 F HN 0.427 nan 8.300 nan 0.000 0.468 216 G N 0.518 109.142 108.800 -0.292 0.000 2.551 216 G HA2 0.233 4.198 3.960 0.008 0.000 0.214 216 G HA3 0.233 4.198 3.960 0.008 0.000 0.214 216 G C 0.700 175.266 174.900 -0.556 0.000 1.250 216 G CA 1.534 46.437 45.100 -0.329 0.000 0.825 216 G HN 1.316 nan 8.290 nan 0.000 0.549 217 M N -1.400 117.925 119.600 -0.460 0.000 3.064 217 M HA -0.202 4.283 4.480 0.008 0.000 0.225 217 M C 1.581 177.817 176.300 -0.106 0.000 0.549 217 M CA 1.616 56.728 55.300 -0.313 0.000 0.862 217 M CB -1.644 30.702 32.600 -0.423 0.000 3.065 217 M HN 0.302 nan 8.290 nan 0.000 0.303 218 S N 0.812 116.457 115.700 -0.092 0.000 2.359 218 S HA -0.082 4.392 4.470 0.008 0.000 0.222 218 S C 0.507 175.103 174.600 -0.007 0.000 1.038 218 S CA 1.580 59.755 58.200 -0.041 0.000 1.051 218 S CB -0.197 62.983 63.200 -0.034 0.000 0.944 218 S HN 0.632 nan 8.310 nan 0.000 0.433 219 E N 2.828 123.036 120.200 0.013 0.000 2.290 219 E HA 0.268 4.623 4.350 0.008 0.000 0.277 219 E C -2.297 174.331 176.600 0.046 0.000 1.035 219 E CA -2.208 54.211 56.400 0.031 0.000 0.873 219 E CB 0.758 30.484 29.700 0.042 0.000 1.029 219 E HN 0.460 nan 8.360 nan 0.000 0.419 220 P HA 0.031 nan 4.420 nan 0.000 0.272 220 P C 0.694 178.028 177.300 0.057 0.000 1.223 220 P CA 0.219 63.345 63.100 0.044 0.000 0.784 220 P CB 0.657 32.371 31.700 0.023 0.000 0.923 221 G N 0.389 109.229 108.800 0.067 0.000 2.179 221 G HA2 -0.294 3.671 3.960 0.008 0.000 0.260 221 G HA3 -0.294 3.671 3.960 0.008 0.000 0.260 221 G C 0.863 175.817 174.900 0.089 0.000 0.977 221 G CA 0.226 45.370 45.100 0.074 0.000 0.641 221 G HN 0.379 nan 8.290 nan 0.000 0.533 222 V N 0.394 120.374 119.914 0.110 0.000 2.261 222 V HA -0.185 3.939 4.120 0.008 0.000 0.246 222 V C 2.889 179.046 176.094 0.106 0.000 1.047 222 V CA 2.390 64.776 62.300 0.144 0.000 1.015 222 V CB -0.556 31.417 31.823 0.250 0.000 0.642 222 V HN 0.366 nan 8.190 nan 0.000 0.446 223 L N -0.690 120.595 121.223 0.104 0.000 1.997 223 L HA -0.234 4.111 4.340 0.008 0.000 0.216 223 L C 2.310 179.172 176.870 -0.014 0.000 1.074 223 L CA 1.885 56.742 54.840 0.029 0.000 0.763 223 L CB -0.968 41.117 42.059 0.044 0.000 0.890 223 L HN 0.234 nan 8.230 nan 0.000 0.434 224 L N -1.304 119.928 121.223 0.015 0.000 2.042 224 L HA -0.266 4.079 4.340 0.008 0.000 0.210 224 L C 2.815 179.718 176.870 0.055 0.000 1.076 224 L CA 1.357 56.200 54.840 0.005 0.000 0.749 224 L CB -0.461 41.658 42.059 0.100 0.000 0.893 224 L HN 0.327 nan 8.230 nan 0.000 0.432 225 R N -0.100 120.454 120.500 0.090 0.000 2.066 225 R HA -0.114 4.231 4.340 0.008 0.000 0.232 225 R C 2.262 178.606 176.300 0.074 0.000 1.131 225 R CA 1.255 57.422 56.100 0.112 0.000 0.955 225 R CB -0.328 30.028 30.300 0.092 0.000 0.851 225 R HN 0.324 nan 8.270 nan 0.000 0.432 226 I N 0.979 121.560 120.570 0.019 0.000 2.163 226 I HA -0.298 3.876 4.170 0.008 0.000 0.243 226 I C 2.234 178.377 176.117 0.043 0.000 1.085 226 I CA 1.040 62.336 61.300 -0.006 0.000 1.347 226 I CB -0.223 37.696 38.000 -0.135 0.000 1.044 226 I HN 0.175 nan 8.210 nan 0.000 0.408 227 L N -0.008 121.189 121.223 -0.042 0.000 2.131 227 L HA -0.221 4.123 4.340 0.008 0.000 0.210 227 L C 2.334 179.131 176.870 -0.123 0.000 1.092 227 L CA 1.889 56.681 54.840 -0.081 0.000 0.759 227 L CB -1.469 40.446 42.059 -0.241 0.000 0.903 227 L HN 0.412 nan 8.230 nan 0.000 0.435 228 H N -1.080 118.016 119.070 0.044 0.000 2.539 228 H HA 0.200 4.761 4.556 0.008 0.000 0.267 228 H C 1.708 177.041 175.328 0.008 0.000 0.982 228 H CA 0.886 56.945 56.048 0.018 0.000 1.146 228 H CB 0.604 30.376 29.762 0.017 0.000 1.382 228 H HN 0.435 nan 8.280 nan 0.000 0.577 229 G N -0.081 108.787 108.800 0.113 0.000 2.380 229 G HA2 -0.184 3.781 3.960 0.008 0.000 0.197 229 G HA3 -0.184 3.781 3.960 0.008 0.000 0.197 229 G C 0.587 175.531 174.900 0.072 0.000 1.001 229 G CA -0.144 44.998 45.100 0.071 0.000 0.668 229 G HN 0.601 nan 8.290 nan 0.000 0.483 230 A N 1.090 123.957 122.820 0.077 0.000 2.584 230 A HA 0.439 4.763 4.320 0.008 0.000 0.239 230 A C 0.773 178.388 177.584 0.051 0.000 1.043 230 A CA 0.705 52.778 52.037 0.060 0.000 0.756 230 A CB 0.183 19.221 19.000 0.063 0.000 0.963 230 A HN 0.323 nan 8.150 nan 0.000 0.511 231 Q N 1.990 121.816 119.800 0.042 0.000 2.641 231 Q HA 0.210 4.555 4.340 0.008 0.000 0.225 231 Q C -0.367 175.652 176.000 0.031 0.000 1.309 231 Q CA 0.668 56.491 55.803 0.034 0.000 0.935 231 Q CB -0.291 28.464 28.738 0.027 0.000 1.557 231 Q HN 0.621 nan 8.270 nan 0.000 0.563 232 I N -0.134 120.453 120.570 0.028 0.000 2.412 232 I HA 0.492 4.666 4.170 0.008 0.000 0.296 232 I C 1.073 177.221 176.117 0.051 0.000 0.987 232 I CA -0.608 60.721 61.300 0.050 0.000 1.180 232 I CB 1.510 39.552 38.000 0.071 0.000 1.340 232 I HN 0.566 nan 8.210 nan 0.000 0.455 233 G N 4.726 113.581 108.800 0.093 0.000 2.682 233 G HA2 -0.198 3.767 3.960 0.008 0.000 0.256 233 G HA3 -0.198 3.767 3.960 0.008 0.000 0.256 233 G C -0.202 174.710 174.900 0.019 0.000 1.333 233 G CA -0.446 44.710 45.100 0.093 0.000 0.904 233 G HN 0.653 nan 8.290 nan 0.000 0.569 234 T N 1.216 115.777 114.554 0.013 0.000 2.922 234 T HA 0.572 4.926 4.350 0.008 0.000 0.285 234 T C 0.065 174.755 174.700 -0.017 0.000 1.005 234 T CA -0.385 61.712 62.100 -0.005 0.000 1.061 234 T CB 1.630 70.497 68.868 -0.003 0.000 1.007 234 T HN 0.899 nan 8.240 nan 0.000 0.502 235 L N 3.258 124.463 121.223 -0.029 0.000 2.349 235 L HA 0.619 4.964 4.340 0.008 0.000 0.278 235 L C -1.272 175.549 176.870 -0.082 0.000 0.996 235 L CA -0.771 54.038 54.840 -0.051 0.000 0.825 235 L CB 1.358 43.403 42.059 -0.023 0.000 1.243 235 L HN 0.413 nan 8.230 nan 0.000 0.412 236 V N 5.993 125.829 119.914 -0.131 0.000 2.370 236 V HA 0.573 4.698 4.120 0.008 0.000 0.283 236 V C -0.132 175.775 176.094 -0.312 0.000 1.023 236 V CA -0.355 61.791 62.300 -0.257 0.000 0.857 236 V CB 1.461 33.090 31.823 -0.322 0.000 0.985 236 V HN 0.904 nan 8.190 nan 0.000 0.443 237 Q N 3.056 122.704 119.800 -0.253 0.000 2.578 237 Q HA 0.561 4.905 4.340 0.008 0.000 0.284 237 Q C -0.137 175.888 176.000 0.040 0.000 0.960 237 Q CA 0.092 55.860 55.803 -0.057 0.000 0.809 237 Q CB 2.292 31.033 28.738 0.005 0.000 1.462 237 Q HN 1.255 nan 8.270 nan 0.000 0.392 238 G N 1.811 110.701 108.800 0.149 0.000 2.916 238 G HA2 -0.255 3.710 3.960 0.008 0.000 0.533 238 G HA3 -0.255 3.710 3.960 0.008 0.000 0.533 238 G C -1.008 173.992 174.900 0.167 0.000 1.516 238 G CA -0.166 45.009 45.100 0.125 0.000 0.944 238 G HN 0.543 nan 8.290 nan 0.000 0.555 239 R N 0.770 121.332 120.500 0.103 0.000 2.472 239 R HA 0.490 4.835 4.340 0.008 0.000 0.294 239 R C 1.039 177.373 176.300 0.057 0.000 1.243 239 R CA 0.093 56.249 56.100 0.094 0.000 1.023 239 R CB 0.989 31.320 30.300 0.052 0.000 1.157 239 R HN 1.046 nan 8.270 nan 0.000 0.530 240 S N 0.000 115.733 115.700 0.056 0.000 2.498 240 S HA 0.000 4.475 4.470 0.008 0.000 0.327 240 S CA 0.000 58.222 58.200 0.037 0.000 1.107 240 S CB 0.000 63.219 63.200 0.032 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517