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 1qml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFX XXXXXXXXXX XXXCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE EN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 H N 2.221 121.299 119.070 0.013 0.000 3.191 2 H HA 0.388 4.949 4.556 0.008 0.000 0.261 2 H C -0.546 174.796 175.328 0.023 0.000 1.013 2 H CA 1.855 57.913 56.048 0.017 0.000 1.457 2 H CB 0.497 30.269 29.762 0.016 0.000 1.535 2 H HN 0.738 nan 8.280 nan 0.000 0.518 3 T N 2.043 116.342 114.554 -0.424 0.000 2.925 3 T HA 0.630 4.985 4.350 0.008 0.000 0.285 3 T C 0.178 174.634 174.700 -0.407 0.000 1.021 3 T CA -0.739 61.178 62.100 -0.304 0.000 1.042 3 T CB 1.555 70.338 68.868 -0.141 0.000 1.037 3 T HN 0.733 nan 8.240 nan 0.000 0.481 4 A N 2.222 124.954 122.820 -0.147 0.000 2.475 4 A HA 0.335 4.659 4.320 0.008 0.000 0.293 4 A C 0.444 178.124 177.584 0.159 0.000 1.252 4 A CA -0.463 51.589 52.037 0.025 0.000 0.920 4 A CB -0.752 18.369 19.000 0.202 0.000 1.125 4 A HN 0.928 nan 8.150 nan 0.000 0.528 5 E N 1.694 121.947 120.200 0.089 0.000 2.373 5 E HA 0.389 4.743 4.350 0.008 0.000 0.267 5 E C -1.471 175.279 176.600 0.250 0.000 1.032 5 E CA 0.031 56.512 56.400 0.134 0.000 0.889 5 E CB 0.386 30.118 29.700 0.053 0.000 0.984 5 E HN 0.468 nan 8.360 nan 0.000 0.425 6 F N 4.627 124.564 119.950 -0.021 0.000 2.577 6 F HA 0.266 4.798 4.527 0.008 0.000 0.344 6 F C -0.063 175.732 175.800 -0.009 0.000 1.145 6 F CA -0.683 57.309 58.000 -0.013 0.000 0.996 6 F CB 0.818 39.809 39.000 -0.015 0.000 1.248 6 F HN 0.352 nan 8.300 nan 0.000 0.447 7 L N 2.317 123.589 121.223 0.082 0.000 2.483 7 L HA 0.045 4.390 4.340 0.008 0.000 0.277 7 L C 0.680 177.592 176.870 0.070 0.000 1.248 7 L CA 0.223 55.096 54.840 0.056 0.000 0.825 7 L CB 0.541 42.609 42.059 0.015 0.000 1.096 7 L HN 0.639 nan 8.230 nan 0.000 0.512 8 E N 0.654 120.884 120.200 0.048 0.000 2.089 8 E HA 0.259 4.613 4.350 0.008 0.000 0.284 8 E C -0.268 176.351 176.600 0.031 0.000 1.023 8 E CA -0.797 55.629 56.400 0.043 0.000 0.819 8 E CB 1.043 30.763 29.700 0.033 0.000 1.076 8 E HN 0.627 nan 8.360 nan 0.000 0.396 9 T N 1.693 116.267 114.554 0.033 0.000 2.754 9 T HA 0.251 4.605 4.350 0.008 0.000 0.286 9 T C 0.107 174.818 174.700 0.018 0.000 0.997 9 T CA -0.707 61.408 62.100 0.025 0.000 0.982 9 T CB 0.853 69.739 68.868 0.030 0.000 1.027 9 T HN 0.623 nan 8.240 nan 0.000 0.529 10 E N 0.588 120.796 120.200 0.015 0.000 2.277 10 E HA 0.503 4.858 4.350 0.008 0.000 0.266 10 E C -2.613 173.994 176.600 0.011 0.000 0.901 10 E CA -2.316 54.091 56.400 0.011 0.000 0.782 10 E CB 0.790 30.495 29.700 0.009 0.000 1.228 10 E HN 0.516 nan 8.360 nan 0.000 0.424 11 P HA 0.037 nan 4.420 nan 0.000 0.268 11 P C -0.701 176.604 177.300 0.008 0.000 1.204 11 P CA -0.235 62.870 63.100 0.008 0.000 0.768 11 P CB 0.219 31.922 31.700 0.006 0.000 0.842 12 T N 3.283 117.841 114.554 0.007 0.000 2.905 12 T HA 0.005 4.360 4.350 0.008 0.000 0.299 12 T C 0.440 175.144 174.700 0.006 0.000 1.024 12 T CA 0.095 62.199 62.100 0.007 0.000 1.151 12 T CB -0.012 68.859 68.868 0.005 0.000 0.987 12 T HN 0.326 nan 8.240 nan 0.000 0.535 13 E N 2.422 122.626 120.200 0.007 0.000 2.313 13 E HA 0.157 4.512 4.350 0.008 0.000 0.276 13 E C 1.243 177.848 176.600 0.008 0.000 1.031 13 E CA -0.273 56.132 56.400 0.008 0.000 0.857 13 E CB 1.039 30.744 29.700 0.008 0.000 1.040 13 E HN 0.565 nan 8.360 nan 0.000 0.408 14 I N 0.762 121.337 120.570 0.008 0.000 2.756 14 I HA -0.177 3.998 4.170 0.008 0.000 0.262 14 I C 1.139 177.264 176.117 0.012 0.000 1.225 14 I CA 0.863 62.168 61.300 0.009 0.000 1.472 14 I CB 0.046 38.050 38.000 0.008 0.000 1.094 14 I HN 0.101 nan 8.210 nan 0.000 0.454 15 S N -0.247 115.460 115.700 0.013 0.000 2.596 15 S HA 0.234 4.708 4.470 0.008 0.000 0.248 15 S C 0.946 175.557 174.600 0.017 0.000 1.162 15 S CA -0.029 58.180 58.200 0.016 0.000 1.185 15 S CB 0.138 63.347 63.200 0.014 0.000 0.833 15 S HN 0.240 nan 8.310 nan 0.000 0.472 16 S N 0.066 115.777 115.700 0.018 0.000 2.800 16 S HA 0.132 4.607 4.470 0.008 0.000 0.266 16 S C 0.041 174.656 174.600 0.024 0.000 1.029 16 S CA -0.218 57.994 58.200 0.020 0.000 1.302 16 S CB 0.924 64.133 63.200 0.014 0.000 1.212 16 S HN 0.272 nan 8.310 nan 0.000 0.683 17 V N 3.486 123.413 119.914 0.021 0.000 2.239 17 V HA 0.394 4.518 4.120 0.008 0.000 0.267 17 V C 0.482 176.591 176.094 0.026 0.000 1.056 17 V CA -0.077 62.232 62.300 0.016 0.000 0.830 17 V CB 0.349 32.174 31.823 0.002 0.000 1.090 17 V HN 0.330 nan 8.190 nan 0.000 0.459 18 L N 2.541 123.795 121.223 0.052 0.000 2.316 18 L HA 0.205 4.549 4.340 0.008 0.000 0.207 18 L C 2.642 179.558 176.870 0.078 0.000 1.070 18 L CA 1.103 55.998 54.840 0.091 0.000 0.820 18 L CB -0.483 41.661 42.059 0.141 0.000 0.992 18 L HN 0.567 nan 8.230 nan 0.000 0.466 19 A N 1.036 123.857 122.820 0.003 0.000 2.082 19 A HA -0.291 4.034 4.320 0.008 0.000 0.224 19 A C 2.195 179.524 177.584 -0.423 0.000 1.179 19 A CA 2.136 53.956 52.037 -0.361 0.000 0.670 19 A CB -1.347 17.489 19.000 -0.273 0.000 0.817 19 A HN 0.500 nan 8.150 nan 0.000 0.475 20 G N -1.835 106.863 108.800 -0.170 0.000 2.813 20 G HA2 0.263 4.228 3.960 0.008 0.000 0.209 20 G HA3 0.263 4.228 3.960 0.008 0.000 0.209 20 G C 1.157 176.020 174.900 -0.061 0.000 1.150 20 G CA 0.983 46.007 45.100 -0.127 0.000 0.785 20 G HN 0.747 nan 8.290 nan 0.000 0.535 21 G N 0.026 108.826 108.800 -0.000 0.000 2.683 21 G HA2 0.131 4.095 3.960 0.008 0.000 0.213 21 G HA3 0.131 4.095 3.960 0.008 0.000 0.213 21 G C 0.692 175.682 174.900 0.149 0.000 1.142 21 G CA 0.517 45.674 45.100 0.095 0.000 0.793 21 G HN 0.603 nan 8.290 nan 0.000 0.534 22 Y N 0.319 120.627 120.300 0.013 0.000 2.495 22 Y HA 0.469 5.024 4.550 0.008 0.000 0.362 22 Y C 0.558 176.451 175.900 -0.012 0.000 0.956 22 Y CA -1.386 56.713 58.100 -0.001 0.000 1.127 22 Y CB -0.450 38.009 38.460 -0.002 0.000 1.173 22 Y HN 0.145 nan 8.280 nan 0.000 0.639 23 N N -1.242 117.415 118.700 -0.072 0.000 2.606 23 N HA 0.060 4.804 4.740 0.008 0.000 0.208 23 N C 0.407 175.922 175.510 0.008 0.000 1.046 23 N CA -0.126 52.865 53.050 -0.099 0.000 0.891 23 N CB -0.283 38.123 38.487 -0.135 0.000 1.344 23 N HN 0.531 nan 8.380 nan 0.000 0.437 24 H N 1.550 120.551 119.070 -0.115 0.000 2.679 24 H HA 0.093 4.654 4.556 0.008 0.000 0.369 24 H C -1.408 173.845 175.328 -0.124 0.000 1.178 24 H CA -1.594 54.374 56.048 -0.133 0.000 1.419 24 H CB 1.193 30.842 29.762 -0.189 0.000 1.458 24 H HN 0.037 nan 8.280 nan 0.000 0.605 25 P HA -0.159 nan 4.420 nan 0.000 0.220 25 P C 1.563 178.565 177.300 -0.497 0.000 1.148 25 P CA 0.573 63.445 63.100 -0.381 0.000 0.803 25 P CB 0.187 31.700 31.700 -0.310 0.000 0.782 26 L N -0.639 120.041 121.223 -0.905 0.000 2.156 26 L HA 0.003 4.348 4.340 0.008 0.000 0.208 26 L C 2.189 178.659 176.870 -0.665 0.000 1.095 26 L CA 1.459 55.853 54.840 -0.743 0.000 0.770 26 L CB -1.267 40.269 42.059 -0.873 0.000 0.914 26 L HN -0.178 nan 8.230 nan 0.000 0.439 27 L N -0.797 120.132 121.223 -0.489 0.000 2.622 27 L HA -0.048 4.297 4.340 0.008 0.000 0.233 27 L C 1.835 178.707 176.870 0.002 0.000 1.156 27 L CA 0.434 55.151 54.840 -0.206 0.000 0.866 27 L CB -0.320 41.695 42.059 -0.074 0.000 0.980 27 L HN 0.215 nan 8.230 nan 0.000 0.448 28 R N -1.054 119.409 120.500 -0.061 0.000 2.359 28 R HA 0.055 4.400 4.340 0.008 0.000 0.231 28 R C 1.465 177.776 176.300 0.017 0.000 0.913 28 R CA 0.034 56.133 56.100 -0.002 0.000 1.075 28 R CB 0.367 30.647 30.300 -0.032 0.000 1.087 28 R HN 0.320 nan 8.270 nan 0.000 0.515 29 Q N -1.614 118.226 119.800 0.067 0.000 2.369 29 Q HA 0.032 4.377 4.340 0.008 0.000 0.254 29 Q C 0.693 176.888 176.000 0.326 0.000 0.858 29 Q CA 0.466 56.361 55.803 0.154 0.000 0.961 29 Q CB 0.491 29.322 28.738 0.155 0.000 1.119 29 Q HN 0.323 nan 8.270 nan 0.000 0.538 30 W N 1.260 122.551 121.300 -0.015 0.000 3.180 30 W HA 0.114 4.779 4.660 0.008 0.000 0.254 30 W C 1.496 178.018 176.519 0.005 0.000 1.318 30 W CA 0.229 57.574 57.345 -0.000 0.000 1.608 30 W CB 0.444 29.911 29.460 0.010 0.000 1.124 30 W HN 0.126 nan 8.180 nan 0.000 0.694 31 Q N -0.627 119.298 119.800 0.209 0.000 2.280 31 Q HA 0.090 4.434 4.340 0.008 0.000 0.228 31 Q C 0.807 176.846 176.000 0.064 0.000 0.857 31 Q CA 0.319 56.191 55.803 0.116 0.000 0.939 31 Q CB -0.030 28.763 28.738 0.093 0.000 1.114 31 Q HN 0.143 nan 8.270 nan 0.000 0.514 32 S N 0.903 116.644 115.700 0.067 0.000 2.455 32 S HA 0.163 4.638 4.470 0.008 0.000 0.278 32 S C 0.914 175.531 174.600 0.028 0.000 1.216 32 S CA -0.340 57.883 58.200 0.038 0.000 1.055 32 S CB 1.089 64.314 63.200 0.041 0.000 0.939 32 S HN 0.092 nan 8.310 nan 0.000 0.494 33 E N 2.236 122.446 120.200 0.017 0.000 2.273 33 E HA -0.190 4.165 4.350 0.008 0.000 0.198 33 E C 0.707 177.310 176.600 0.005 0.000 1.002 33 E CA 1.029 57.434 56.400 0.009 0.000 0.828 33 E CB -0.112 29.594 29.700 0.009 0.000 0.747 33 E HN 0.883 nan 8.360 nan 0.000 0.491 34 R N -0.357 120.149 120.500 0.011 0.000 2.633 34 R HA 0.245 4.590 4.340 0.008 0.000 0.256 34 R C -1.507 174.804 176.300 0.018 0.000 1.131 34 R CA -0.576 55.529 56.100 0.008 0.000 0.994 34 R CB 0.669 30.970 30.300 0.001 0.000 1.261 34 R HN -0.209 nan 8.270 nan 0.000 0.446 35 Q N 2.547 122.358 119.800 0.019 0.000 2.241 35 Q HA 0.274 4.619 4.340 0.008 0.000 0.254 35 Q C -0.462 175.555 176.000 0.027 0.000 0.917 35 Q CA -1.197 54.626 55.803 0.033 0.000 0.919 35 Q CB 1.762 30.524 28.738 0.041 0.000 1.237 35 Q HN 0.473 nan 8.270 nan 0.000 0.434 36 L N 3.538 124.786 121.223 0.042 0.000 2.530 36 L HA 0.122 4.466 4.340 0.008 0.000 0.273 36 L C -0.367 176.527 176.870 0.041 0.000 1.141 36 L CA 0.856 55.715 54.840 0.031 0.000 0.905 36 L CB -0.377 41.713 42.059 0.051 0.000 1.202 36 L HN 0.756 nan 8.230 nan 0.000 0.473 37 T N 1.882 116.440 114.554 0.006 0.000 2.870 37 T HA 0.446 4.800 4.350 0.008 0.000 0.277 37 T C 0.965 175.662 174.700 -0.004 0.000 1.000 37 T CA -0.738 61.370 62.100 0.013 0.000 0.982 37 T CB 1.202 70.067 68.868 -0.005 0.000 1.249 37 T HN 0.534 nan 8.240 nan 0.000 0.589 38 K N 0.441 120.842 120.400 0.001 0.000 2.186 38 K HA -0.004 4.321 4.320 0.008 0.000 0.202 38 K C 1.937 178.508 176.600 -0.049 0.000 1.052 38 K CA 1.086 57.366 56.287 -0.012 0.000 0.965 38 K CB -0.244 32.255 32.500 -0.002 0.000 0.746 38 K HN 0.788 nan 8.250 nan 0.000 0.457 39 N N 0.238 118.904 118.700 -0.056 0.000 2.627 39 N HA -0.078 4.667 4.740 0.008 0.000 0.196 39 N C 1.357 176.802 175.510 -0.109 0.000 1.268 39 N CA 0.180 53.180 53.050 -0.083 0.000 0.904 39 N CB 0.135 38.573 38.487 -0.081 0.000 1.016 39 N HN 0.138 nan 8.380 nan 0.000 0.448 40 M N 0.030 119.569 119.600 -0.102 0.000 2.730 40 M HA 0.195 4.679 4.480 0.008 0.000 0.258 40 M C 0.265 176.486 176.300 -0.132 0.000 1.279 40 M CA -0.076 55.153 55.300 -0.119 0.000 1.183 40 M CB 0.475 33.013 32.600 -0.103 0.000 1.291 40 M HN 0.150 nan 8.290 nan 0.000 0.518 41 L N 2.463 123.616 121.223 -0.117 0.000 2.534 41 L HA 0.142 4.487 4.340 0.008 0.000 0.271 41 L C -0.470 176.351 176.870 -0.081 0.000 1.178 41 L CA 0.377 55.157 54.840 -0.101 0.000 0.907 41 L CB 0.115 42.131 42.059 -0.073 0.000 1.164 41 L HN 0.214 nan 8.230 nan 0.000 0.482 42 I N 4.193 124.714 120.570 -0.081 0.000 2.382 42 I HA 0.221 4.396 4.170 0.008 0.000 0.286 42 I C -0.532 175.592 176.117 0.012 0.000 1.002 42 I CA -0.472 60.789 61.300 -0.064 0.000 1.135 42 I CB 1.821 39.737 38.000 -0.141 0.000 1.288 42 I HN 0.342 nan 8.210 nan 0.000 0.448 43 F N 9.957 129.836 119.950 -0.119 0.000 2.411 43 F HA 0.510 5.042 4.527 0.007 0.000 0.355 43 F C -2.173 173.575 175.800 -0.086 0.000 1.117 43 F CA -2.934 55.014 58.000 -0.088 0.000 1.139 43 F CB 0.906 39.876 39.000 -0.050 0.000 1.120 43 F HN 0.213 nan 8.300 nan 0.000 0.493 44 P HA 0.248 nan 4.420 nan 0.000 0.275 44 P C -1.108 175.861 177.300 -0.552 0.000 1.228 44 P CA -0.045 62.861 63.100 -0.322 0.000 0.786 44 P CB 1.332 33.059 31.700 0.044 0.000 0.927 45 L N 2.996 123.959 121.223 -0.434 0.000 2.385 45 L HA 0.446 4.791 4.340 0.008 0.000 0.273 45 L C -0.468 176.251 176.870 -0.251 0.000 0.990 45 L CA -0.672 53.970 54.840 -0.329 0.000 0.821 45 L CB 1.461 43.429 42.059 -0.152 0.000 1.279 45 L HN 0.228 nan 8.230 nan 0.000 0.412 46 F N 3.852 123.844 119.950 0.070 0.000 2.366 46 F HA 0.399 4.931 4.527 0.008 0.000 0.357 46 F C 0.422 176.199 175.800 -0.038 0.000 1.107 46 F CA -0.409 57.628 58.000 0.062 0.000 1.208 46 F CB 0.513 39.497 39.000 -0.027 0.000 1.464 46 F HN 0.249 nan 8.300 nan 0.000 0.501 47 I N 1.905 122.548 120.570 0.122 0.000 2.483 47 I HA 0.005 4.180 4.170 0.008 0.000 0.291 47 I C 0.893 177.040 176.117 0.050 0.000 1.112 47 I CA 0.247 61.567 61.300 0.033 0.000 1.350 47 I CB 0.329 38.332 38.000 0.005 0.000 1.419 47 I HN 0.428 nan 8.210 nan 0.000 0.523 48 S N 3.910 119.618 115.700 0.014 0.000 2.632 48 S HA 0.028 4.503 4.470 0.008 0.000 0.267 48 S C 1.121 175.727 174.600 0.011 0.000 1.276 48 S CA -0.643 57.565 58.200 0.013 0.000 0.998 48 S CB 0.964 64.155 63.200 -0.014 0.000 0.953 48 S HN 0.747 nan 8.310 nan 0.000 0.547 49 D N 1.521 121.933 120.400 0.020 0.000 2.317 49 D HA -0.075 4.570 4.640 0.008 0.000 0.211 49 D C 0.307 176.612 176.300 0.008 0.000 0.966 49 D CA 0.458 54.470 54.000 0.019 0.000 0.876 49 D CB -0.375 40.444 40.800 0.032 0.000 0.927 49 D HN 0.341 nan 8.370 nan 0.000 0.519 50 N N 1.293 119.994 118.700 0.002 0.000 2.521 50 N HA 0.112 4.857 4.740 0.008 0.000 0.236 50 N C -2.010 173.498 175.510 -0.004 0.000 1.067 50 N CA -2.054 50.997 53.050 0.001 0.000 0.939 50 N CB 1.274 39.762 38.487 0.002 0.000 1.201 50 N HN -0.112 nan 8.380 nan 0.000 0.511 51 P HA -0.021 nan 4.420 nan 0.000 0.247 51 P C -0.402 176.892 177.300 -0.010 0.000 1.215 51 P CA 0.847 63.937 63.100 -0.017 0.000 0.752 51 P CB 0.311 32.006 31.700 -0.009 0.000 0.927 52 D N -1.886 118.515 120.400 0.002 0.000 2.520 52 D HA 0.056 4.700 4.640 0.008 0.000 0.223 52 D C 0.160 176.480 176.300 0.033 0.000 1.186 52 D CA -0.065 53.943 54.000 0.013 0.000 0.821 52 D CB 0.096 40.901 40.800 0.009 0.000 1.072 52 D HN 0.057 nan 8.370 nan 0.000 0.518 53 D N -0.354 120.064 120.400 0.030 0.000 2.357 53 D HA 0.187 4.831 4.640 0.008 0.000 0.242 53 D C -0.594 175.776 176.300 0.118 0.000 1.153 53 D CA 0.096 54.124 54.000 0.047 0.000 0.918 53 D CB 0.515 41.318 40.800 0.005 0.000 1.181 53 D HN -0.104 nan 8.370 nan 0.000 0.435 54 F N 0.953 120.855 119.950 -0.081 0.000 2.868 54 F HA 0.053 4.585 4.527 0.008 0.000 0.449 54 F C -0.981 174.771 175.800 -0.080 0.000 1.067 54 F CA -0.297 57.638 58.000 -0.109 0.000 1.116 54 F CB -0.196 38.743 39.000 -0.101 0.000 2.631 54 F HN 0.106 nan 8.300 nan 0.000 0.458 55 T N 2.115 116.691 114.554 0.037 0.000 2.749 55 T HA 0.240 4.594 4.350 0.008 0.000 0.295 55 T C 0.073 174.738 174.700 -0.058 0.000 0.936 55 T CA -0.210 61.896 62.100 0.011 0.000 1.060 55 T CB 0.874 69.730 68.868 -0.020 0.000 0.904 55 T HN 0.250 nan 8.240 nan 0.000 0.500 56 E N 3.524 123.721 120.200 -0.004 0.000 2.344 56 E HA 0.219 4.574 4.350 0.008 0.000 0.270 56 E C 0.333 176.891 176.600 -0.070 0.000 1.021 56 E CA -0.090 56.293 56.400 -0.028 0.000 0.887 56 E CB 0.922 30.637 29.700 0.026 0.000 0.997 56 E HN 0.530 nan 8.360 nan 0.000 0.429 57 I N 1.261 121.765 120.570 -0.110 0.000 4.389 57 I HA 0.389 4.564 4.170 0.008 0.000 0.227 57 I C 0.048 176.098 176.117 -0.112 0.000 1.528 57 I CA -0.492 60.722 61.300 -0.143 0.000 1.068 57 I CB 0.857 38.717 38.000 -0.234 0.000 1.669 57 I HN 0.574 nan 8.210 nan 0.000 0.686 58 D N -1.818 118.508 120.400 -0.123 0.000 3.206 58 D HA 0.098 4.742 4.640 0.008 0.000 0.290 58 D C -0.510 175.735 176.300 -0.092 0.000 1.030 58 D CA 0.202 54.142 54.000 -0.101 0.000 0.721 58 D CB 0.379 41.133 40.800 -0.077 0.000 1.695 58 D HN 0.462 nan 8.370 nan 0.000 0.483 59 S N 0.277 115.925 115.700 -0.087 0.000 1.853 59 S HA 0.361 4.836 4.470 0.008 0.000 0.218 59 S C 0.331 174.882 174.600 -0.083 0.000 0.823 59 S CA 1.305 59.462 58.200 -0.071 0.000 1.614 59 S CB -0.319 62.845 63.200 -0.059 0.000 1.088 59 S HN 1.643 nan 8.310 nan 0.000 0.475 60 L N -0.302 120.843 121.223 -0.130 0.000 5.542 60 L HA 0.431 4.776 4.340 0.008 0.000 0.566 60 L C -2.655 174.011 176.870 -0.341 0.000 0.655 60 L CA 0.113 54.835 54.840 -0.196 0.000 2.390 60 L CB -1.478 40.471 42.059 -0.183 0.000 2.032 60 L HN 0.202 nan 8.230 nan 0.000 0.577 61 P HA 0.243 nan 4.420 nan 0.000 0.270 61 P C -0.113 177.123 177.300 -0.107 0.000 1.221 61 P CA 0.628 63.637 63.100 -0.151 0.000 0.788 61 P CB 0.147 31.795 31.700 -0.086 0.000 0.904 62 N N 0.295 119.010 118.700 0.024 0.000 2.545 62 N HA 0.172 4.917 4.740 0.008 0.000 0.283 62 N C -1.019 174.602 175.510 0.185 0.000 1.596 62 N CA -0.211 52.895 53.050 0.093 0.000 0.862 62 N CB 0.419 38.976 38.487 0.118 0.000 1.422 62 N HN 0.185 nan 8.380 nan 0.000 0.489 63 I N 1.323 121.961 120.570 0.113 0.000 2.493 63 I HA 0.404 4.579 4.170 0.008 0.000 0.298 63 I C -0.112 175.989 176.117 -0.027 0.000 0.998 63 I CA -0.714 60.632 61.300 0.077 0.000 1.137 63 I CB 1.396 39.377 38.000 -0.031 0.000 1.310 63 I HN 0.091 nan 8.210 nan 0.000 0.445 64 N N 3.117 121.761 118.700 -0.093 0.000 2.831 64 N HA 0.558 5.303 4.740 0.008 0.000 0.276 64 N C -0.693 174.700 175.510 -0.195 0.000 1.416 64 N CA -0.942 51.954 53.050 -0.256 0.000 0.799 64 N CB 0.957 39.070 38.487 -0.623 0.000 1.554 64 N HN 0.354 nan 8.380 nan 0.000 0.541 65 R N 0.766 121.124 120.500 -0.237 0.000 3.559 65 R HA 0.478 4.823 4.340 0.008 0.000 0.273 65 R C -1.030 175.153 176.300 -0.195 0.000 1.423 65 R CA -0.257 55.750 56.100 -0.155 0.000 1.581 65 R CB -0.930 29.297 30.300 -0.123 0.000 1.338 65 R HN 0.538 nan 8.270 nan 0.000 0.667 66 I N 0.026 120.420 120.570 -0.293 0.000 3.079 66 I HA 0.366 4.541 4.170 0.008 0.000 0.295 66 I C 1.233 177.282 176.117 -0.114 0.000 1.094 66 I CA 0.250 61.386 61.300 -0.272 0.000 1.295 66 I CB 1.163 38.903 38.000 -0.433 0.000 1.443 66 I HN 0.479 nan 8.210 nan 0.000 0.607 67 G N 0.744 109.501 108.800 -0.071 0.000 2.600 67 G HA2 0.473 4.438 3.960 0.008 0.000 0.303 67 G HA3 0.473 4.438 3.960 0.008 0.000 0.303 67 G C 0.254 175.077 174.900 -0.129 0.000 1.253 67 G CA -0.535 44.526 45.100 -0.065 0.000 0.974 67 G HN 0.386 nan 8.290 nan 0.000 0.483 68 V N 0.900 120.722 119.914 -0.155 0.000 3.241 68 V HA -0.094 4.031 4.120 0.008 0.000 0.269 68 V C 1.559 177.458 176.094 -0.325 0.000 1.151 68 V CA 1.117 63.233 62.300 -0.306 0.000 1.158 68 V CB -0.436 31.270 31.823 -0.195 0.000 0.764 68 V HN 0.628 nan 8.190 nan 0.000 0.508 69 N N -0.383 118.231 118.700 -0.144 0.000 2.205 69 N HA 0.116 4.860 4.740 0.008 0.000 0.201 69 N C 1.583 177.069 175.510 -0.041 0.000 1.128 69 N CA 0.006 53.014 53.050 -0.069 0.000 0.867 69 N CB 0.471 38.951 38.487 -0.011 0.000 0.996 69 N HN 0.388 nan 8.380 nan 0.000 0.503 70 R N 0.154 120.629 120.500 -0.043 0.000 2.195 70 R HA 0.195 4.540 4.340 0.008 0.000 0.197 70 R C 1.679 178.040 176.300 0.102 0.000 0.990 70 R CA -0.220 55.921 56.100 0.068 0.000 1.048 70 R CB -0.462 29.948 30.300 0.183 0.000 0.997 70 R HN 0.027 nan 8.270 nan 0.000 0.502 71 L N 2.232 123.431 121.223 -0.040 0.000 2.085 71 L HA -0.224 4.121 4.340 0.008 0.000 0.218 71 L C 2.179 179.186 176.870 0.227 0.000 1.080 71 L CA 1.797 56.621 54.840 -0.027 0.000 0.776 71 L CB -0.518 41.210 42.059 -0.551 0.000 0.891 71 L HN 0.045 nan 8.230 nan 0.000 0.437 72 K N -1.009 119.505 120.400 0.190 0.000 2.555 72 K HA -0.093 4.232 4.320 0.008 0.000 0.193 72 K C 0.552 177.325 176.600 0.288 0.000 1.032 72 K CA 0.780 57.229 56.287 0.271 0.000 1.004 72 K CB 0.105 32.634 32.500 0.049 0.000 0.804 72 K HN 0.390 nan 8.250 nan 0.000 0.496 73 D N -1.463 119.103 120.400 0.276 0.000 2.766 73 D HA -0.050 4.594 4.640 0.008 0.000 0.284 73 D C 1.381 177.865 176.300 0.305 0.000 1.050 73 D CA 0.239 54.385 54.000 0.243 0.000 0.945 73 D CB -0.416 40.483 40.800 0.166 0.000 1.272 73 D HN 0.071 nan 8.370 nan 0.000 0.482 74 Y N 1.985 122.429 120.300 0.239 0.000 2.181 74 Y HA -0.097 4.457 4.550 0.008 0.000 0.288 74 Y C 1.987 178.001 175.900 0.191 0.000 1.146 74 Y CA 1.523 59.784 58.100 0.268 0.000 1.164 74 Y CB -0.189 38.487 38.460 0.360 0.000 0.982 74 Y HN -0.108 nan 8.280 nan 0.000 0.515 75 L N -0.078 121.325 121.223 0.299 0.000 2.109 75 L HA -0.158 4.187 4.340 0.008 0.000 0.207 75 L C 2.402 179.199 176.870 -0.121 0.000 1.086 75 L CA 1.545 56.429 54.840 0.073 0.000 0.760 75 L CB -0.712 41.494 42.059 0.244 0.000 0.910 75 L HN 0.162 nan 8.230 nan 0.000 0.437 76 K N 1.024 121.539 120.400 0.192 0.000 2.015 76 K HA -0.202 4.123 4.320 0.008 0.000 0.220 76 K C -0.483 176.125 176.600 0.012 0.000 1.055 76 K CA 2.275 58.685 56.287 0.205 0.000 0.951 76 K CB -1.310 31.372 32.500 0.304 0.000 0.725 76 K HN 0.158 nan 8.250 nan 0.000 0.449 77 P HA -0.187 nan 4.420 nan 0.000 0.211 77 P C 1.548 178.780 177.300 -0.113 0.000 1.179 77 P CA 1.681 64.754 63.100 -0.045 0.000 0.910 77 P CB -0.163 31.510 31.700 -0.045 0.000 0.785 78 L N -0.711 120.404 121.223 -0.181 0.000 2.010 78 L HA -0.216 4.129 4.340 0.008 0.000 0.219 78 L C 2.775 179.517 176.870 -0.214 0.000 1.077 78 L CA 1.767 56.460 54.840 -0.245 0.000 0.773 78 L CB -1.429 40.424 42.059 -0.344 0.000 0.892 78 L HN -0.154 nan 8.230 nan 0.000 0.436 79 V N -0.101 119.663 119.914 -0.250 0.000 2.295 79 V HA -0.294 3.831 4.120 0.008 0.000 0.246 79 V C 2.643 178.659 176.094 -0.129 0.000 1.049 79 V CA 1.853 64.009 62.300 -0.239 0.000 1.024 79 V CB -1.017 30.553 31.823 -0.421 0.000 0.648 79 V HN 0.526 nan 8.190 nan 0.000 0.447 80 A N -0.862 121.903 122.820 -0.092 0.000 2.178 80 A HA -0.159 4.165 4.320 0.008 0.000 0.218 80 A C 2.153 179.708 177.584 -0.048 0.000 1.157 80 A CA 1.284 53.297 52.037 -0.039 0.000 0.689 80 A CB -0.411 18.583 19.000 -0.009 0.000 0.787 80 A HN 0.550 nan 8.150 nan 0.000 0.465 81 K N -1.600 118.752 120.400 -0.080 0.000 2.426 81 K HA 0.181 4.506 4.320 0.008 0.000 0.193 81 K C 1.067 177.627 176.600 -0.067 0.000 1.028 81 K CA 0.539 56.779 56.287 -0.077 0.000 1.047 81 K CB 0.053 32.485 32.500 -0.113 0.000 0.821 81 K HN 0.628 nan 8.250 nan 0.000 0.513 82 G N 1.557 110.315 108.800 -0.070 0.000 2.179 82 G HA2 -0.215 3.750 3.960 0.008 0.000 0.220 82 G HA3 -0.215 3.750 3.960 0.008 0.000 0.220 82 G C -0.086 174.771 174.900 -0.072 0.000 0.990 82 G CA -0.370 44.696 45.100 -0.057 0.000 0.646 82 G HN 0.202 nan 8.290 nan 0.000 0.517 83 L N 1.070 122.231 121.223 -0.104 0.000 2.640 83 L HA 0.352 4.697 4.340 0.008 0.000 0.280 83 L C 1.441 178.264 176.870 -0.079 0.000 1.229 83 L CA 0.778 55.552 54.840 -0.109 0.000 0.919 83 L CB 0.384 42.348 42.059 -0.158 0.000 1.168 83 L HN 0.191 nan 8.230 nan 0.000 0.496 84 R N 2.180 122.643 120.500 -0.061 0.000 2.476 84 R HA 0.309 4.653 4.340 0.008 0.000 0.276 84 R C -0.064 176.234 176.300 -0.004 0.000 0.941 84 R CA 0.364 56.439 56.100 -0.041 0.000 1.088 84 R CB 0.254 30.514 30.300 -0.067 0.000 1.216 84 R HN 0.712 nan 8.270 nan 0.000 0.533 85 S N -0.312 115.389 115.700 0.001 0.000 2.588 85 S HA 0.637 5.112 4.470 0.008 0.000 0.269 85 S C -1.443 173.196 174.600 0.065 0.000 1.157 85 S CA -0.495 57.740 58.200 0.058 0.000 0.824 85 S CB 1.656 64.871 63.200 0.025 0.000 1.126 85 S HN -0.055 nan 8.310 nan 0.000 0.464 86 V N 0.680 120.638 119.914 0.073 0.000 3.120 86 V HA 0.747 4.872 4.120 0.008 0.000 0.303 86 V C -0.982 175.079 176.094 -0.055 0.000 1.238 86 V CA -0.883 61.433 62.300 0.027 0.000 1.008 86 V CB 1.472 33.328 31.823 0.054 0.000 1.064 86 V HN 1.061 nan 8.190 nan 0.000 0.434 87 I N 3.504 123.964 120.570 -0.183 0.000 2.437 87 I HA 0.528 4.703 4.170 0.008 0.000 0.279 87 I C -0.630 175.129 176.117 -0.597 0.000 1.028 87 I CA -0.591 60.509 61.300 -0.333 0.000 1.142 87 I CB 0.768 38.548 38.000 -0.366 0.000 1.266 87 I HN 0.704 nan 8.210 nan 0.000 0.461 88 L N 7.058 128.017 121.223 -0.441 0.000 2.453 88 L HA 0.234 4.579 4.340 0.008 0.000 0.272 88 L C -1.008 175.548 176.870 -0.524 0.000 1.182 88 L CA 0.225 54.833 54.840 -0.386 0.000 0.858 88 L CB 0.114 42.041 42.059 -0.220 0.000 1.120 88 L HN 0.527 nan 8.230 nan 0.000 0.474 89 F N 1.103 121.004 119.950 -0.082 0.000 2.513 89 F HA 0.414 4.945 4.527 0.007 0.000 0.358 89 F C 0.801 176.665 175.800 0.108 0.000 1.118 89 F CA -0.740 57.285 58.000 0.043 0.000 1.037 89 F CB 1.484 40.538 39.000 0.091 0.000 1.276 89 F HN 0.405 nan 8.300 nan 0.000 0.446 90 G N 1.642 110.610 108.800 0.281 0.000 2.390 90 G HA2 0.492 4.457 3.960 0.008 0.000 0.270 90 G HA3 0.492 4.457 3.960 0.008 0.000 0.270 90 G C -1.057 173.975 174.900 0.220 0.000 1.211 90 G CA -0.396 44.853 45.100 0.248 0.000 0.842 90 G HN 0.405 nan 8.290 nan 0.000 0.519 91 V N 5.612 125.624 119.914 0.163 0.000 2.340 91 V HA 0.285 4.410 4.120 0.008 0.000 0.277 91 V C -2.069 174.078 176.094 0.088 0.000 1.017 91 V CA -1.445 60.911 62.300 0.094 0.000 0.820 91 V CB 1.942 33.791 31.823 0.043 0.000 1.028 91 V HN 0.670 nan 8.190 nan 0.000 0.436 92 P HA 0.264 nan 4.420 nan 0.000 0.276 92 P C 0.215 177.541 177.300 0.044 0.000 1.243 92 P CA 0.116 63.279 63.100 0.105 0.000 0.768 92 P CB 1.546 33.349 31.700 0.171 0.000 0.856 93 L N 2.661 123.900 121.223 0.027 0.000 2.817 93 L HA 0.277 4.622 4.340 0.008 0.000 0.248 93 L C 1.175 178.049 176.870 0.006 0.000 1.133 93 L CA -0.367 54.477 54.840 0.007 0.000 0.935 93 L CB 0.266 42.323 42.059 -0.004 0.000 1.266 93 L HN 0.297 nan 8.230 nan 0.000 0.535 94 I N 1.580 122.158 120.570 0.013 0.000 2.813 94 I HA -0.023 4.152 4.170 0.008 0.000 0.287 94 I C -0.817 175.303 176.117 0.006 0.000 1.196 94 I CA -0.980 60.325 61.300 0.009 0.000 1.421 94 I CB 0.693 38.701 38.000 0.013 0.000 1.365 94 I HN -0.062 nan 8.210 nan 0.000 0.591 95 P HA -0.029 nan 4.420 nan 0.000 0.225 95 P C 0.345 177.645 177.300 -0.001 0.000 1.148 95 P CA 0.675 63.774 63.100 -0.001 0.000 0.779 95 P CB 0.196 31.895 31.700 -0.003 0.000 0.780 96 G N -0.858 107.944 108.800 0.003 0.000 4.142 96 G HA2 0.325 4.290 3.960 0.008 0.000 0.310 96 G HA3 0.325 4.290 3.960 0.008 0.000 0.310 96 G C 0.318 175.221 174.900 0.006 0.000 1.384 96 G CA -0.042 45.059 45.100 0.002 0.000 0.838 96 G HN 0.159 nan 8.290 nan 0.000 0.512 97 T N -2.876 111.686 114.554 0.012 0.000 2.986 97 T HA 0.295 4.649 4.350 0.008 0.000 0.264 97 T C 1.012 175.728 174.700 0.026 0.000 0.964 97 T CA -0.184 61.928 62.100 0.020 0.000 0.895 97 T CB 0.527 69.416 68.868 0.034 0.000 1.163 97 T HN 0.164 nan 8.240 nan 0.000 0.517 98 K N 2.284 122.694 120.400 0.016 0.000 2.284 98 K HA 0.470 4.795 4.320 0.008 0.000 0.243 98 K C -0.083 176.509 176.600 -0.013 0.000 1.075 98 K CA 0.448 56.736 56.287 0.002 0.000 0.868 98 K CB -0.038 32.444 32.500 -0.030 0.000 1.157 98 K HN 0.726 nan 8.250 nan 0.000 0.512 99 D N -3.603 116.771 120.400 -0.043 0.000 3.255 99 D HA -0.054 4.591 4.640 0.008 0.000 0.306 99 D C -2.714 173.556 176.300 -0.049 0.000 1.089 99 D CA -0.787 53.193 54.000 -0.033 0.000 0.708 99 D CB -0.210 40.586 40.800 -0.008 0.000 1.385 99 D HN 0.149 nan 8.370 nan 0.000 0.492 100 P HA 0.026 nan 4.420 nan 0.000 0.229 100 P C 0.876 178.227 177.300 0.084 0.000 1.150 100 P CA 1.547 64.694 63.100 0.078 0.000 0.765 100 P CB -0.038 31.705 31.700 0.070 0.000 0.783 101 V N -7.024 112.912 119.914 0.035 0.000 3.590 101 V HA 0.526 4.651 4.120 0.008 0.000 0.389 101 V C 0.771 176.878 176.094 0.021 0.000 1.545 101 V CA -0.200 62.121 62.300 0.036 0.000 1.448 101 V CB -0.489 31.348 31.823 0.024 0.000 1.105 101 V HN 0.126 nan 8.190 nan 0.000 0.537 102 G N 1.799 110.610 108.800 0.017 0.000 2.357 102 G HA2 -0.267 3.697 3.960 0.008 0.000 0.282 102 G HA3 -0.267 3.697 3.960 0.008 0.000 0.282 102 G C 0.539 175.442 174.900 0.005 0.000 0.910 102 G CA 1.220 46.354 45.100 0.057 0.000 1.267 102 G HN 0.670 nan 8.290 nan 0.000 0.476 103 T N 0.574 115.118 114.554 -0.016 0.000 2.812 103 T HA 0.126 4.480 4.350 0.008 0.000 0.264 103 T C 2.737 177.387 174.700 -0.083 0.000 1.042 103 T CA 1.628 63.703 62.100 -0.042 0.000 1.140 103 T CB -0.104 68.749 68.868 -0.025 0.000 0.870 103 T HN 1.177 nan 8.240 nan 0.000 0.445 104 A N 1.328 124.098 122.820 -0.084 0.000 2.259 104 A HA 0.307 4.632 4.320 0.008 0.000 0.212 104 A C 2.358 179.743 177.584 -0.331 0.000 1.178 104 A CA 1.277 53.237 52.037 -0.129 0.000 0.734 104 A CB -0.929 18.039 19.000 -0.053 0.000 0.774 104 A HN 0.498 nan 8.150 nan 0.000 0.481 105 A N 1.747 124.311 122.820 -0.426 0.000 1.827 105 A HA -0.198 4.126 4.320 0.008 0.000 0.215 105 A C 1.565 178.933 177.584 -0.359 0.000 1.212 105 A CA 1.767 53.384 52.037 -0.700 0.000 0.624 105 A CB -0.920 17.895 19.000 -0.309 0.000 0.853 105 A HN 0.597 nan 8.150 nan 0.000 0.450 106 D N 0.358 120.660 120.400 -0.163 0.000 2.371 106 D HA -0.002 4.643 4.640 0.008 0.000 0.234 106 D C 0.125 176.411 176.300 -0.023 0.000 1.049 106 D CA 0.379 54.355 54.000 -0.040 0.000 0.907 106 D CB -0.728 40.015 40.800 -0.095 0.000 0.891 106 D HN 0.310 nan 8.370 nan 0.000 0.531 107 D N 1.860 122.215 120.400 -0.075 0.000 2.661 107 D HA -0.087 4.558 4.640 0.008 0.000 0.283 107 D C -1.205 175.080 176.300 -0.025 0.000 1.470 107 D CA -1.099 52.865 54.000 -0.059 0.000 1.126 107 D CB 0.731 41.479 40.800 -0.086 0.000 1.145 107 D HN 0.065 nan 8.370 nan 0.000 0.572 108 P HA -0.133 nan 4.420 nan 0.000 0.224 108 P C 0.146 177.447 177.300 0.002 0.000 1.138 108 P CA 1.009 64.109 63.100 0.001 0.000 0.780 108 P CB 0.192 31.893 31.700 0.001 0.000 0.755 109 A N -1.322 121.496 122.820 -0.003 0.000 2.616 109 A HA 0.576 4.901 4.320 0.008 0.000 0.294 109 A C 0.879 178.465 177.584 0.004 0.000 1.091 109 A CA -0.041 51.999 52.037 0.005 0.000 0.971 109 A CB -0.045 18.958 19.000 0.005 0.000 1.222 109 A HN 0.242 nan 8.150 nan 0.000 0.521 110 G N -0.496 108.302 108.800 -0.004 0.000 2.552 110 G HA2 0.537 4.501 3.960 0.008 0.000 0.324 110 G HA3 0.537 4.501 3.960 0.008 0.000 0.324 110 G C -1.513 173.395 174.900 0.012 0.000 1.217 110 G CA -1.614 43.488 45.100 0.002 0.000 0.989 110 G HN -0.028 nan 8.290 nan 0.000 0.490 111 P HA -0.204 nan 4.420 nan 0.000 0.216 111 P C 2.164 179.469 177.300 0.009 0.000 1.167 111 P CA 1.670 64.791 63.100 0.035 0.000 0.933 111 P CB -0.117 31.636 31.700 0.088 0.000 0.793 112 V N -0.087 119.830 119.914 0.005 0.000 2.219 112 V HA -0.248 3.876 4.120 0.008 0.000 0.248 112 V C 2.508 178.531 176.094 -0.118 0.000 1.053 112 V CA 2.060 64.309 62.300 -0.084 0.000 1.009 112 V CB -1.343 30.385 31.823 -0.159 0.000 0.636 112 V HN 0.042 nan 8.190 nan 0.000 0.445 113 I N -0.313 120.204 120.570 -0.089 0.000 2.830 113 I HA -0.137 4.038 4.170 0.008 0.000 0.263 113 I C 2.110 178.226 176.117 -0.002 0.000 1.230 113 I CA 0.936 62.206 61.300 -0.050 0.000 1.480 113 I CB -0.345 37.652 38.000 -0.006 0.000 1.095 113 I HN 0.401 nan 8.210 nan 0.000 0.455 114 Q N 0.411 120.217 119.800 0.010 0.000 2.280 114 Q HA 0.147 4.492 4.340 0.008 0.000 0.201 114 Q C 1.740 177.785 176.000 0.075 0.000 0.890 114 Q CA 0.420 56.252 55.803 0.048 0.000 0.947 114 Q CB 0.924 29.685 28.738 0.038 0.000 1.081 114 Q HN 0.530 nan 8.270 nan 0.000 0.502 115 G N 0.169 108.995 108.800 0.044 0.000 2.742 115 G HA2 0.019 3.984 3.960 0.008 0.000 0.204 115 G HA3 0.019 3.984 3.960 0.008 0.000 0.204 115 G C 1.368 176.337 174.900 0.116 0.000 1.126 115 G CA -0.159 44.973 45.100 0.053 0.000 0.829 115 G HN 0.216 nan 8.290 nan 0.000 0.574 116 I N 0.854 121.444 120.570 0.034 0.000 2.700 116 I HA -0.068 4.107 4.170 0.008 0.000 0.261 116 I C 2.255 178.404 176.117 0.053 0.000 1.219 116 I CA 0.867 62.176 61.300 0.016 0.000 1.463 116 I CB 0.100 38.055 38.000 -0.076 0.000 1.092 116 I HN 0.034 nan 8.210 nan 0.000 0.452 117 K N -0.241 120.212 120.400 0.089 0.000 2.379 117 K HA 0.028 4.353 4.320 0.008 0.000 0.194 117 K C 1.761 178.439 176.600 0.130 0.000 1.031 117 K CA 0.554 56.886 56.287 0.076 0.000 1.037 117 K CB 0.127 32.664 32.500 0.062 0.000 0.824 117 K HN 0.218 nan 8.250 nan 0.000 0.516 118 F N 1.521 121.512 119.950 0.068 0.000 2.270 118 F HA 0.016 4.548 4.527 0.008 0.000 0.295 118 F C 1.736 177.638 175.800 0.169 0.000 1.087 118 F CA 0.749 58.830 58.000 0.136 0.000 1.365 118 F CB 0.098 39.155 39.000 0.096 0.000 1.056 118 F HN -0.207 nan 8.300 nan 0.000 0.506 119 I N 0.141 120.947 120.570 0.392 0.000 2.235 119 I HA -0.160 4.015 4.170 0.008 0.000 0.241 119 I C 2.271 178.502 176.117 0.189 0.000 1.085 119 I CA 0.776 62.291 61.300 0.359 0.000 1.378 119 I CB -0.639 37.582 38.000 0.369 0.000 1.076 119 I HN -0.142 nan 8.210 nan 0.000 0.415 120 R N 0.641 121.211 120.500 0.117 0.000 2.332 120 R HA -0.223 4.121 4.340 0.008 0.000 0.239 120 R C 1.853 178.151 176.300 -0.004 0.000 1.160 120 R CA 1.309 57.444 56.100 0.057 0.000 1.020 120 R CB -0.417 29.881 30.300 -0.003 0.000 0.859 120 R HN 0.592 nan 8.270 nan 0.000 0.478 121 E N -1.037 119.119 120.200 -0.072 0.000 2.288 121 E HA -0.016 4.338 4.350 0.008 0.000 0.200 121 E C 1.042 177.421 176.600 -0.368 0.000 0.880 121 E CA 0.026 56.288 56.400 -0.229 0.000 0.971 121 E CB 0.160 29.676 29.700 -0.308 0.000 0.954 121 E HN 0.214 nan 8.360 nan 0.000 0.489 122 Y N -0.941 119.114 120.300 -0.409 0.000 2.490 122 Y HA 0.102 4.656 4.550 0.008 0.000 0.285 122 Y C 0.315 175.904 175.900 -0.518 0.000 1.117 122 Y CA 0.616 58.356 58.100 -0.599 0.000 1.262 122 Y CB 0.604 38.455 38.460 -1.016 0.000 1.043 122 Y HN -0.026 nan 8.280 nan 0.000 0.553 123 F N 0.007 120.035 119.950 0.129 0.000 2.646 123 F HA 0.365 4.897 4.527 0.008 0.000 0.336 123 F C -2.022 173.831 175.800 0.089 0.000 1.437 123 F CA -3.525 54.546 58.000 0.118 0.000 1.142 123 F CB 0.579 39.675 39.000 0.161 0.000 1.530 123 F HN -0.156 nan 8.300 nan 0.000 0.591 124 P HA -0.161 nan 4.420 nan 0.000 0.221 124 P C 0.902 178.289 177.300 0.145 0.000 1.145 124 P CA 1.426 64.609 63.100 0.138 0.000 0.795 124 P CB 0.379 32.123 31.700 0.072 0.000 0.775 125 E N -0.053 120.237 120.200 0.150 0.000 2.031 125 E HA -0.074 4.281 4.350 0.008 0.000 0.193 125 E C 1.147 177.800 176.600 0.088 0.000 0.994 125 E CA 0.328 56.788 56.400 0.100 0.000 0.800 125 E CB -0.648 29.103 29.700 0.085 0.000 0.752 125 E HN 0.171 nan 8.360 nan 0.000 0.447 126 L N 0.601 121.896 121.223 0.120 0.000 2.477 126 L HA -0.102 4.243 4.340 0.008 0.000 0.289 126 L C -0.040 176.905 176.870 0.124 0.000 1.279 126 L CA 0.673 55.580 54.840 0.112 0.000 0.825 126 L CB -0.206 41.940 42.059 0.144 0.000 1.085 126 L HN 0.255 nan 8.230 nan 0.000 0.548 127 Y N 1.291 121.574 120.300 -0.030 0.000 2.332 127 Y HA 0.448 5.002 4.550 0.008 0.000 0.326 127 Y C -0.324 175.614 175.900 0.062 0.000 0.978 127 Y CA -0.782 57.256 58.100 -0.103 0.000 1.205 127 Y CB 0.965 39.296 38.460 -0.214 0.000 1.131 127 Y HN 0.308 nan 8.280 nan 0.000 0.462 128 I N 7.750 128.359 120.570 0.064 0.000 2.337 128 I HA 0.272 4.447 4.170 0.008 0.000 0.291 128 I C -0.576 175.513 176.117 -0.047 0.000 1.046 128 I CA 0.161 61.479 61.300 0.030 0.000 1.324 128 I CB 0.496 38.504 38.000 0.013 0.000 1.409 128 I HN 0.453 nan 8.210 nan 0.000 0.494 129 I N 5.990 126.575 120.570 0.025 0.000 2.412 129 I HA 0.378 4.552 4.170 0.008 0.000 0.296 129 I C -0.715 175.377 176.117 -0.040 0.000 0.987 129 I CA -0.092 61.239 61.300 0.053 0.000 1.180 129 I CB 1.430 39.486 38.000 0.093 0.000 1.340 129 I HN 0.514 nan 8.210 nan 0.000 0.455 130 C N 3.893 123.198 119.300 0.008 0.000 2.340 130 C HA 0.345 4.810 4.460 0.008 0.000 0.323 130 C C -0.057 174.969 174.990 0.060 0.000 1.260 130 C CA -0.792 58.185 59.018 -0.068 0.000 1.464 130 C CB 0.526 28.164 27.740 -0.170 0.000 2.156 130 C HN 0.733 nan 8.230 nan 0.000 0.476 131 D N 1.729 122.102 120.400 -0.045 0.000 2.424 131 D HA 0.247 4.892 4.640 0.008 0.000 0.244 131 D C -0.486 175.948 176.300 0.223 0.000 1.134 131 D CA 0.293 54.344 54.000 0.085 0.000 0.881 131 D CB 0.856 41.700 40.800 0.072 0.000 1.191 131 D HN 0.322 nan 8.370 nan 0.000 0.445 132 V N 4.879 124.897 119.914 0.173 0.000 2.284 132 V HA 0.342 4.467 4.120 0.008 0.000 0.274 132 V C -0.466 175.663 176.094 0.058 0.000 1.023 132 V CA -0.541 61.863 62.300 0.173 0.000 0.808 132 V CB 0.637 32.508 31.823 0.079 0.000 1.035 132 V HN 0.773 nan 8.190 nan 0.000 0.445 133 C N 4.710 124.079 119.300 0.114 0.000 3.171 133 C HA 0.462 4.927 4.460 0.008 0.000 0.336 133 C C 0.823 175.880 174.990 0.111 0.000 1.198 133 C CA -0.546 58.501 59.018 0.048 0.000 1.319 133 C CB 1.990 29.713 27.740 -0.027 0.000 1.682 133 C HN 0.840 nan 8.230 nan 0.000 0.497 134 L N 3.242 124.508 121.223 0.071 0.000 2.611 134 L HA 0.071 4.416 4.340 0.008 0.000 0.229 134 L C 2.110 178.994 176.870 0.022 0.000 1.137 134 L CA 0.224 55.125 54.840 0.102 0.000 0.901 134 L CB -0.635 41.469 42.059 0.075 0.000 1.098 134 L HN 0.963 nan 8.230 nan 0.000 0.456 135 C N -0.290 118.989 119.300 -0.034 0.000 2.440 135 C HA -0.162 4.303 4.460 0.008 0.000 0.282 135 C C 2.300 177.206 174.990 -0.140 0.000 1.223 135 C CA 0.897 59.878 59.018 -0.062 0.000 1.744 135 C CB -1.077 26.616 27.740 -0.077 0.000 2.061 135 C HN 0.551 nan 8.230 nan 0.000 0.456 136 E N 0.446 120.484 120.200 -0.271 0.000 2.267 136 E HA -0.146 4.208 4.350 0.008 0.000 0.197 136 E C 0.982 177.326 176.600 -0.427 0.000 0.998 136 E CA 1.401 57.558 56.400 -0.405 0.000 0.830 136 E CB -0.322 29.064 29.700 -0.522 0.000 0.751 136 E HN 0.925 nan 8.360 nan 0.000 0.491 137 Y N 0.276 120.560 120.300 -0.028 0.000 2.658 137 Y HA 0.211 4.765 4.550 0.008 0.000 0.276 137 Y C 0.245 176.089 175.900 -0.092 0.000 1.167 137 Y CA -0.414 57.663 58.100 -0.039 0.000 1.230 137 Y CB 0.082 38.538 38.460 -0.008 0.000 1.144 137 Y HN -0.132 nan 8.280 nan 0.000 0.529 138 T N -3.681 110.827 114.554 -0.076 0.000 2.841 138 T HA 0.330 4.685 4.350 0.008 0.000 0.283 138 T C 1.089 175.596 174.700 -0.323 0.000 1.000 138 T CA -0.200 61.746 62.100 -0.256 0.000 0.977 138 T CB 1.893 70.474 68.868 -0.479 0.000 0.979 138 T HN 0.165 nan 8.240 nan 0.000 0.446 139 S N 2.172 117.692 115.700 -0.300 0.000 2.369 139 S HA -0.329 4.146 4.470 0.008 0.000 0.225 139 S C 1.939 176.421 174.600 -0.196 0.000 1.043 139 S CA 1.757 59.846 58.200 -0.185 0.000 1.074 139 S CB -1.343 61.800 63.200 -0.095 0.000 0.962 139 S HN 0.978 nan 8.310 nan 0.000 0.433 140 H N 1.054 120.071 119.070 -0.087 0.000 2.387 140 H HA 0.156 4.717 4.556 0.008 0.000 0.299 140 H C 2.026 177.250 175.328 -0.174 0.000 1.090 140 H CA 0.933 56.876 56.048 -0.175 0.000 1.332 140 H CB -1.090 28.509 29.762 -0.270 0.000 1.386 140 H HN 0.715 nan 8.280 nan 0.000 0.516 141 G N 0.788 109.411 108.800 -0.296 0.000 2.175 141 G HA2 -0.274 3.690 3.960 0.008 0.000 0.244 141 G HA3 -0.274 3.690 3.960 0.008 0.000 0.244 141 G C -0.053 174.902 174.900 0.092 0.000 0.982 141 G CA 0.337 45.363 45.100 -0.124 0.000 0.641 141 G HN 0.687 nan 8.290 nan 0.000 0.527 142 H N -0.756 118.506 119.070 0.320 0.000 2.745 142 H HA 0.322 4.883 4.556 0.008 0.000 0.373 142 H C 0.537 175.938 175.328 0.122 0.000 1.226 142 H CA 0.171 56.349 56.048 0.217 0.000 1.435 142 H CB 0.605 30.487 29.762 0.200 0.000 1.461 142 H HN 0.265 nan 8.280 nan 0.000 0.616 143 C N 3.361 122.750 119.300 0.149 0.000 2.145 143 C HA 0.521 4.985 4.460 0.008 0.000 0.374 143 C C 0.797 175.810 174.990 0.038 0.000 1.035 143 C CA 0.128 59.175 59.018 0.049 0.000 1.431 143 C CB -1.656 26.066 27.740 -0.031 0.000 1.789 143 C HN 0.928 nan 8.230 nan 0.000 0.483 144 G N 1.567 110.422 108.800 0.092 0.000 2.326 144 G HA2 0.201 4.166 3.960 0.008 0.000 0.413 144 G HA3 0.201 4.166 3.960 0.008 0.000 0.413 144 G C -1.320 173.643 174.900 0.105 0.000 1.444 144 G CA -0.864 44.263 45.100 0.046 0.000 1.002 144 G HN 0.348 nan 8.290 nan 0.000 0.649 145 V N 1.784 121.709 119.914 0.018 0.000 2.372 145 V HA 0.370 4.494 4.120 0.008 0.000 0.261 145 V C 1.025 177.047 176.094 -0.120 0.000 1.055 145 V CA -0.173 62.131 62.300 0.007 0.000 0.930 145 V CB 0.115 31.927 31.823 -0.019 0.000 1.031 145 V HN 0.583 nan 8.190 nan 0.000 0.479 146 L N 5.021 126.157 121.223 -0.146 0.000 2.466 146 L HA 0.428 4.772 4.340 0.008 0.000 0.257 146 L C 0.162 176.951 176.870 -0.135 0.000 1.189 146 L CA -0.386 54.325 54.840 -0.216 0.000 0.813 146 L CB 0.165 42.047 42.059 -0.294 0.000 1.118 146 L HN 0.381 nan 8.230 nan 0.000 0.471 147 Y N -0.764 119.516 120.300 -0.034 0.000 2.613 147 Y HA 0.143 4.698 4.550 0.008 0.000 0.359 147 Y C 0.444 176.327 175.900 -0.027 0.000 1.289 147 Y CA -1.407 56.681 58.100 -0.020 0.000 1.460 147 Y CB 0.304 38.758 38.460 -0.010 0.000 1.622 147 Y HN 0.484 nan 8.280 nan 0.000 0.631 148 D N 1.869 122.399 120.400 0.216 0.000 2.398 148 D HA -0.004 4.640 4.640 0.008 0.000 0.250 148 D C -0.760 175.577 176.300 0.062 0.000 1.287 148 D CA 0.455 54.504 54.000 0.081 0.000 0.992 148 D CB -0.280 40.536 40.800 0.027 0.000 1.071 148 D HN 0.424 nan 8.370 nan 0.000 0.514 149 D N 1.337 121.763 120.400 0.045 0.000 2.720 149 D HA -0.170 4.475 4.640 0.008 0.000 0.229 149 D C 0.590 176.913 176.300 0.038 0.000 1.198 149 D CA 1.424 55.439 54.000 0.025 0.000 0.639 149 D CB -0.617 40.190 40.800 0.012 0.000 1.003 149 D HN 0.690 nan 8.370 nan 0.000 0.411 150 G N -1.715 107.122 108.800 0.062 0.000 2.561 150 G HA2 0.519 4.483 3.960 0.008 0.000 0.310 150 G HA3 0.519 4.483 3.960 0.008 0.000 0.310 150 G C -0.504 174.448 174.900 0.088 0.000 1.292 150 G CA -0.027 45.120 45.100 0.078 0.000 0.811 150 G HN 0.429 nan 8.290 nan 0.000 0.482 151 T N -0.224 114.380 114.554 0.083 0.000 2.781 151 T HA 0.058 4.412 4.350 0.008 0.000 0.270 151 T C 0.899 175.584 174.700 -0.025 0.000 1.022 151 T CA 0.080 62.208 62.100 0.048 0.000 1.144 151 T CB -0.293 68.615 68.868 0.067 0.000 1.039 151 T HN 0.579 nan 8.240 nan 0.000 0.494 152 I N 2.845 123.373 120.570 -0.071 0.000 2.989 152 I HA -0.106 4.068 4.170 0.008 0.000 0.311 152 I C 1.277 177.196 176.117 -0.330 0.000 1.221 152 I CA 0.324 61.535 61.300 -0.149 0.000 1.449 152 I CB 0.011 37.993 38.000 -0.030 0.000 1.325 152 I HN 0.724 nan 8.210 nan 0.000 0.557 153 N N 7.426 125.795 118.700 -0.553 0.000 3.034 153 N HA 0.086 4.831 4.740 0.008 0.000 0.265 153 N C 0.997 176.338 175.510 -0.282 0.000 1.166 153 N CA -0.188 52.427 53.050 -0.725 0.000 1.081 153 N CB 0.192 38.133 38.487 -0.909 0.000 1.378 153 N HN 0.564 nan 8.380 nan 0.000 0.520 154 R N 1.747 122.144 120.500 -0.171 0.000 2.491 154 R HA -0.304 4.041 4.340 0.008 0.000 0.201 154 R C 1.253 177.489 176.300 -0.106 0.000 1.000 154 R CA 2.357 58.384 56.100 -0.121 0.000 0.746 154 R CB -0.704 29.567 30.300 -0.049 0.000 0.823 154 R HN 0.707 nan 8.270 nan 0.000 0.407 155 E N -0.013 120.150 120.200 -0.061 0.000 2.197 155 E HA -0.327 4.027 4.350 0.008 0.000 0.205 155 E C 2.064 178.636 176.600 -0.046 0.000 1.029 155 E CA 2.158 58.533 56.400 -0.042 0.000 0.828 155 E CB -0.103 29.591 29.700 -0.009 0.000 0.737 155 E HN 0.313 nan 8.360 nan 0.000 0.464 156 R N 0.395 120.861 120.500 -0.056 0.000 2.070 156 R HA -0.068 4.277 4.340 0.008 0.000 0.227 156 R C 2.524 178.789 176.300 -0.058 0.000 1.147 156 R CA 2.311 58.383 56.100 -0.048 0.000 0.924 156 R CB -0.670 29.598 30.300 -0.055 0.000 0.827 156 R HN 0.036 nan 8.270 nan 0.000 0.431 157 S N 0.562 116.215 115.700 -0.078 0.000 2.389 157 S HA -0.241 4.233 4.470 0.008 0.000 0.231 157 S C 2.045 176.599 174.600 -0.078 0.000 1.052 157 S CA 1.842 59.999 58.200 -0.072 0.000 1.053 157 S CB -1.047 62.097 63.200 -0.094 0.000 0.886 157 S HN 0.411 nan 8.310 nan 0.000 0.456 158 V N 0.053 119.912 119.914 -0.091 0.000 2.270 158 V HA -0.112 4.012 4.120 0.008 0.000 0.245 158 V C 2.348 178.399 176.094 -0.072 0.000 1.043 158 V CA 2.054 64.300 62.300 -0.090 0.000 1.014 158 V CB -1.465 30.302 31.823 -0.093 0.000 0.645 158 V HN 0.482 nan 8.190 nan 0.000 0.447 159 S N 0.348 116.012 115.700 -0.060 0.000 2.387 159 S HA -0.285 4.189 4.470 0.008 0.000 0.230 159 S C 2.200 176.767 174.600 -0.055 0.000 1.035 159 S CA 2.227 60.397 58.200 -0.051 0.000 1.014 159 S CB -0.494 62.683 63.200 -0.037 0.000 0.836 159 S HN 0.698 nan 8.310 nan 0.000 0.466 160 R N 0.727 121.195 120.500 -0.054 0.000 2.073 160 R HA 0.194 4.538 4.340 0.008 0.000 0.229 160 R C 2.190 178.446 176.300 -0.073 0.000 1.120 160 R CA 1.350 57.418 56.100 -0.054 0.000 0.967 160 R CB -0.806 29.472 30.300 -0.036 0.000 0.862 160 R HN 0.449 nan 8.270 nan 0.000 0.436 161 L N 0.013 121.190 121.223 -0.077 0.000 1.994 161 L HA -0.078 4.267 4.340 0.008 0.000 0.208 161 L C 2.456 179.252 176.870 -0.123 0.000 1.071 161 L CA 1.498 56.281 54.840 -0.094 0.000 0.745 161 L CB -0.656 41.352 42.059 -0.085 0.000 0.892 161 L HN 0.351 nan 8.230 nan 0.000 0.431 162 A N -0.168 122.591 122.820 -0.102 0.000 2.032 162 A HA -0.245 4.080 4.320 0.008 0.000 0.221 162 A C 2.466 179.978 177.584 -0.119 0.000 1.165 162 A CA 1.838 53.814 52.037 -0.102 0.000 0.645 162 A CB -0.700 18.253 19.000 -0.077 0.000 0.807 162 A HN 0.467 nan 8.150 nan 0.000 0.453 163 A N -0.387 122.363 122.820 -0.117 0.000 1.858 163 A HA -0.010 4.315 4.320 0.008 0.000 0.216 163 A C 2.240 179.717 177.584 -0.178 0.000 1.190 163 A CA 1.925 53.891 52.037 -0.119 0.000 0.617 163 A CB -1.107 17.836 19.000 -0.095 0.000 0.827 163 A HN 0.492 nan 8.150 nan 0.000 0.443 164 V N 0.141 119.909 119.914 -0.243 0.000 2.233 164 V HA -0.278 3.847 4.120 0.008 0.000 0.247 164 V C 3.045 178.729 176.094 -0.683 0.000 1.050 164 V CA 2.084 64.121 62.300 -0.438 0.000 1.010 164 V CB -1.724 29.829 31.823 -0.450 0.000 0.637 164 V HN 0.639 nan 8.190 nan 0.000 0.444 165 A N 0.087 122.592 122.820 -0.524 0.000 1.929 165 A HA -0.255 4.070 4.320 0.008 0.000 0.221 165 A C 2.359 179.811 177.584 -0.219 0.000 1.211 165 A CA 2.856 54.674 52.037 -0.366 0.000 0.657 165 A CB -0.976 17.918 19.000 -0.177 0.000 0.827 165 A HN 0.414 nan 8.150 nan 0.000 0.462 166 V N 0.409 120.218 119.914 -0.174 0.000 2.488 166 V HA -0.172 3.952 4.120 0.008 0.000 0.246 166 V C 2.136 178.190 176.094 -0.067 0.000 1.046 166 V CA 1.718 63.960 62.300 -0.095 0.000 1.053 166 V CB -0.930 30.843 31.823 -0.083 0.000 0.679 166 V HN 0.560 nan 8.190 nan 0.000 0.458 167 N N -0.192 118.446 118.700 -0.103 0.000 2.166 167 N HA -0.165 4.580 4.740 0.008 0.000 0.186 167 N C 1.805 177.377 175.510 0.103 0.000 1.019 167 N CA 1.431 54.467 53.050 -0.022 0.000 0.856 167 N CB -0.385 38.078 38.487 -0.041 0.000 0.993 167 N HN 0.421 nan 8.380 nan 0.000 0.426 168 Y N 1.437 121.711 120.300 -0.043 0.000 2.114 168 Y HA -0.029 4.525 4.550 0.007 0.000 0.284 168 Y C 2.519 178.383 175.900 -0.059 0.000 1.143 168 Y CA 0.368 58.442 58.100 -0.045 0.000 1.135 168 Y CB -1.206 37.234 38.460 -0.032 0.000 0.980 168 Y HN 0.018 nan 8.280 nan 0.000 0.499 169 A N -0.549 122.351 122.820 0.134 0.000 2.125 169 A HA -0.181 4.144 4.320 0.008 0.000 0.219 169 A C 2.258 179.839 177.584 -0.005 0.000 1.156 169 A CA 1.677 53.734 52.037 0.033 0.000 0.671 169 A CB -0.522 18.485 19.000 0.010 0.000 0.794 169 A HN 0.426 nan 8.150 nan 0.000 0.459 170 K N -1.178 119.227 120.400 0.007 0.000 2.308 170 K HA 0.283 4.608 4.320 0.008 0.000 0.197 170 K C 1.986 178.581 176.600 -0.009 0.000 1.049 170 K CA 0.650 56.932 56.287 -0.009 0.000 0.991 170 K CB -0.020 32.475 32.500 -0.009 0.000 0.836 170 K HN 0.345 nan 8.250 nan 0.000 0.500 171 A N 0.200 123.023 122.820 0.006 0.000 2.067 171 A HA 0.080 4.404 4.320 0.008 0.000 0.219 171 A C 1.342 178.903 177.584 -0.039 0.000 1.158 171 A CA 1.448 53.484 52.037 -0.002 0.000 0.661 171 A CB -0.292 18.722 19.000 0.024 0.000 0.801 171 A HN 0.464 nan 8.150 nan 0.000 0.452 172 G N -2.979 105.779 108.800 -0.070 0.000 2.164 172 G HA2 0.260 4.224 3.960 0.008 0.000 0.154 172 G HA3 0.260 4.224 3.960 0.008 0.000 0.154 172 G C 0.213 174.948 174.900 -0.275 0.000 1.014 172 G CA 0.036 45.050 45.100 -0.143 0.000 0.683 172 G HN 1.379 nan 8.290 nan 0.000 0.500 173 A N -0.208 122.487 122.820 -0.209 0.000 2.354 173 A HA 0.716 5.040 4.320 0.008 0.000 0.269 173 A C 0.891 178.298 177.584 -0.296 0.000 1.109 173 A CA 0.632 52.511 52.037 -0.263 0.000 0.800 173 A CB 0.293 19.226 19.000 -0.111 0.000 1.045 173 A HN 0.499 nan 8.150 nan 0.000 0.489 174 H N 0.646 119.582 119.070 -0.224 0.000 2.372 174 H HA 0.077 4.638 4.556 0.008 0.000 0.301 174 H C 0.683 175.930 175.328 -0.135 0.000 1.065 174 H CA 1.671 57.528 56.048 -0.318 0.000 1.364 174 H CB 0.252 29.451 29.762 -0.939 0.000 1.406 174 H HN 0.623 nan 8.280 nan 0.000 0.521 175 C N 0.897 120.214 119.300 0.028 0.000 2.707 175 C HA 0.669 5.134 4.460 0.008 0.000 0.313 175 C C -1.024 174.079 174.990 0.188 0.000 1.209 175 C CA -0.626 58.526 59.018 0.224 0.000 1.635 175 C CB 1.017 28.993 27.740 0.393 0.000 2.206 175 C HN 0.265 nan 8.230 nan 0.000 0.485 176 V N 2.816 122.866 119.914 0.228 0.000 2.482 176 V HA 0.863 4.987 4.120 0.008 0.000 0.295 176 V C -0.212 176.017 176.094 0.226 0.000 1.026 176 V CA -0.192 62.235 62.300 0.211 0.000 0.856 176 V CB 1.004 32.922 31.823 0.159 0.000 1.001 176 V HN 1.365 nan 8.190 nan 0.000 0.424 177 A N 7.063 130.045 122.820 0.270 0.000 2.540 177 A HA 0.844 5.169 4.320 0.008 0.000 0.340 177 A C -2.529 175.233 177.584 0.297 0.000 1.424 177 A CA -1.759 50.521 52.037 0.406 0.000 0.940 177 A CB 0.290 19.662 19.000 0.620 0.000 1.149 177 A HN 0.734 nan 8.150 nan 0.000 0.505 178 P HA 0.043 nan 4.420 nan 0.000 0.263 178 P C 0.632 177.801 177.300 -0.219 0.000 1.195 178 P CA 0.447 63.547 63.100 0.000 0.000 0.762 178 P CB 1.018 32.724 31.700 0.011 0.000 0.799 179 S N 0.692 116.155 115.700 -0.394 0.000 2.664 179 S HA 0.058 4.533 4.470 0.008 0.000 0.245 179 S C 0.830 175.258 174.600 -0.286 0.000 1.019 179 S CA -0.467 57.349 58.200 -0.640 0.000 0.996 179 S CB -0.483 62.278 63.200 -0.731 0.000 0.878 179 S HN 0.398 nan 8.310 nan 0.000 0.493 180 D N 2.178 122.469 120.400 -0.183 0.000 2.096 180 D HA -0.085 4.559 4.640 0.008 0.000 0.214 180 D C 1.005 177.224 176.300 -0.135 0.000 0.974 180 D CA 0.714 54.627 54.000 -0.146 0.000 0.890 180 D CB -0.283 40.431 40.800 -0.143 0.000 1.016 180 D HN 0.366 nan 8.370 nan 0.000 0.447 181 M N -1.036 118.480 119.600 -0.141 0.000 3.166 181 M HA -0.094 4.391 4.480 0.008 0.000 0.251 181 M C -1.091 175.059 176.300 -0.251 0.000 0.469 181 M CA -0.045 55.181 55.300 -0.123 0.000 0.961 181 M CB -1.422 31.140 32.600 -0.063 0.000 3.400 181 M HN 0.063 nan 8.290 nan 0.000 0.330 182 I N 2.110 122.449 120.570 -0.384 0.000 2.337 182 I HA 0.118 4.293 4.170 0.008 0.000 0.291 182 I C 0.782 176.624 176.117 -0.457 0.000 1.046 182 I CA -0.041 60.825 61.300 -0.724 0.000 1.324 182 I CB 0.447 38.145 38.000 -0.505 0.000 1.409 182 I HN 0.058 nan 8.210 nan 0.000 0.494 183 D N 5.882 126.019 120.400 -0.438 0.000 2.749 183 D HA -0.122 4.523 4.640 0.008 0.000 0.222 183 D C 1.348 177.569 176.300 -0.131 0.000 1.131 183 D CA 1.537 55.437 54.000 -0.166 0.000 0.845 183 D CB 0.447 41.230 40.800 -0.030 0.000 1.196 183 D HN 0.985 nan 8.370 nan 0.000 0.503 184 G N 2.586 111.339 108.800 -0.078 0.000 2.225 184 G HA2 -0.399 3.566 3.960 0.008 0.000 0.272 184 G HA3 -0.399 3.566 3.960 0.008 0.000 0.272 184 G C 1.353 176.209 174.900 -0.073 0.000 0.996 184 G CA 1.018 46.081 45.100 -0.062 0.000 0.710 184 G HN 0.656 nan 8.290 nan 0.000 0.522 185 R N 0.412 120.854 120.500 -0.097 0.000 2.241 185 R HA 0.025 4.369 4.340 0.008 0.000 0.224 185 R C 2.007 178.267 176.300 -0.066 0.000 1.101 185 R CA 1.611 57.656 56.100 -0.092 0.000 0.995 185 R CB -0.434 29.798 30.300 -0.113 0.000 0.870 185 R HN 0.483 nan 8.270 nan 0.000 0.463 186 I N 0.888 121.426 120.570 -0.053 0.000 2.277 186 I HA -0.088 4.087 4.170 0.008 0.000 0.243 186 I C 2.753 178.844 176.117 -0.042 0.000 1.094 186 I CA 0.724 61.999 61.300 -0.042 0.000 1.393 186 I CB -0.775 37.205 38.000 -0.033 0.000 1.078 186 I HN 0.212 nan 8.210 nan 0.000 0.417 187 R N 1.266 121.741 120.500 -0.040 0.000 2.119 187 R HA -0.232 4.113 4.340 0.008 0.000 0.246 187 R C 1.774 178.052 176.300 -0.038 0.000 1.146 187 R CA 2.205 58.283 56.100 -0.036 0.000 0.962 187 R CB -0.073 30.208 30.300 -0.031 0.000 0.863 187 R HN 0.341 nan 8.270 nan 0.000 0.442 188 D N 0.099 120.473 120.400 -0.043 0.000 2.123 188 D HA -0.095 4.550 4.640 0.008 0.000 0.200 188 D C 1.929 178.199 176.300 -0.049 0.000 0.976 188 D CA 1.117 55.089 54.000 -0.045 0.000 0.831 188 D CB -0.112 40.657 40.800 -0.051 0.000 0.974 188 D HN 0.347 nan 8.370 nan 0.000 0.469 189 I N 0.403 120.942 120.570 -0.052 0.000 2.493 189 I HA -0.196 3.978 4.170 0.008 0.000 0.254 189 I C 2.182 178.270 176.117 -0.049 0.000 1.160 189 I CA 0.764 62.032 61.300 -0.054 0.000 1.445 189 I CB -0.000 37.969 38.000 -0.051 0.000 1.086 189 I HN -0.109 nan 8.210 nan 0.000 0.433 190 K N 1.288 121.660 120.400 -0.046 0.000 2.137 190 K HA -0.117 4.207 4.320 0.008 0.000 0.202 190 K C 2.156 178.731 176.600 -0.041 0.000 1.052 190 K CA 0.986 57.246 56.287 -0.045 0.000 0.961 190 K CB -0.071 32.402 32.500 -0.044 0.000 0.741 190 K HN -0.075 nan 8.250 nan 0.000 0.452 191 R N -0.123 120.354 120.500 -0.038 0.000 2.073 191 R HA -0.004 4.340 4.340 0.008 0.000 0.234 191 R C 2.148 178.426 176.300 -0.037 0.000 1.134 191 R CA 2.098 58.179 56.100 -0.033 0.000 0.952 191 R CB -1.117 29.165 30.300 -0.031 0.000 0.850 191 R HN 0.323 nan 8.270 nan 0.000 0.433 192 G N 0.527 109.301 108.800 -0.043 0.000 2.446 192 G HA2 -0.244 3.721 3.960 0.008 0.000 0.217 192 G HA3 -0.244 3.721 3.960 0.008 0.000 0.217 192 G C 1.408 176.278 174.900 -0.051 0.000 1.168 192 G CA 1.038 46.110 45.100 -0.047 0.000 0.771 192 G HN 0.322 nan 8.290 nan 0.000 0.551 193 L N -0.201 120.989 121.223 -0.055 0.000 2.191 193 L HA 0.006 4.351 4.340 0.008 0.000 0.212 193 L C 2.745 179.572 176.870 -0.072 0.000 1.103 193 L CA 0.309 55.110 54.840 -0.065 0.000 0.769 193 L CB -0.262 41.759 42.059 -0.063 0.000 0.908 193 L HN 0.213 nan 8.230 nan 0.000 0.438 194 I N -0.299 120.239 120.570 -0.053 0.000 2.193 194 I HA -0.240 3.935 4.170 0.008 0.000 0.240 194 I C 2.252 178.349 176.117 -0.033 0.000 1.084 194 I CA 1.045 62.320 61.300 -0.042 0.000 1.365 194 I CB -0.252 37.732 38.000 -0.026 0.000 1.064 194 I HN 0.262 nan 8.210 nan 0.000 0.410 195 N N 1.127 119.810 118.700 -0.029 0.000 2.069 195 N HA -0.143 4.602 4.740 0.008 0.000 0.191 195 N C 1.728 177.223 175.510 -0.025 0.000 1.031 195 N CA 1.629 54.666 53.050 -0.022 0.000 0.852 195 N CB -0.531 37.943 38.487 -0.023 0.000 1.018 195 N HN 0.339 nan 8.380 nan 0.000 0.423 196 A N 0.665 123.463 122.820 -0.037 0.000 2.259 196 A HA -0.085 4.240 4.320 0.008 0.000 0.212 196 A C 0.648 178.203 177.584 -0.049 0.000 1.178 196 A CA 0.541 52.554 52.037 -0.040 0.000 0.734 196 A CB -1.081 17.890 19.000 -0.049 0.000 0.774 196 A HN 0.552 nan 8.150 nan 0.000 0.481 197 N N -1.747 116.923 118.700 -0.051 0.000 2.705 197 N HA -0.165 4.579 4.740 0.008 0.000 0.255 197 N C 0.120 175.523 175.510 -0.179 0.000 1.008 197 N CA 0.909 53.925 53.050 -0.057 0.000 0.742 197 N CB -1.141 37.352 38.487 0.011 0.000 0.906 197 N HN 0.502 nan 8.380 nan 0.000 0.541 198 L N -1.273 119.799 121.223 -0.253 0.000 3.217 198 L HA 0.361 4.706 4.340 0.008 0.000 0.288 198 L C 2.007 178.664 176.870 -0.354 0.000 1.202 198 L CA 0.437 55.069 54.840 -0.346 0.000 1.027 198 L CB -0.138 41.827 42.059 -0.157 0.000 1.427 198 L HN 0.353 nan 8.230 nan 0.000 0.600 199 A N 0.956 123.613 122.820 -0.273 0.000 1.903 199 A HA -0.259 4.066 4.320 0.008 0.000 0.219 199 A C 1.944 179.476 177.584 -0.086 0.000 1.191 199 A CA 2.153 54.110 52.037 -0.134 0.000 0.638 199 A CB -0.951 18.013 19.000 -0.059 0.000 0.823 199 A HN 0.702 nan 8.150 nan 0.000 0.451 200 H N -2.384 116.704 119.070 0.029 0.000 2.556 200 H HA 0.269 4.830 4.556 0.007 0.000 0.273 200 H C 0.805 176.170 175.328 0.061 0.000 1.030 200 H CA 0.894 56.967 56.048 0.041 0.000 1.156 200 H CB 0.063 29.844 29.762 0.032 0.000 1.326 200 H HN 0.446 nan 8.280 nan 0.000 0.609 201 K N 0.637 121.060 120.400 0.037 0.000 2.548 201 K HA 0.123 4.448 4.320 0.008 0.000 0.209 201 K C -0.083 176.599 176.600 0.136 0.000 1.420 201 K CA 0.215 56.589 56.287 0.145 0.000 0.985 201 K CB 1.437 33.980 32.500 0.072 0.000 1.249 201 K HN 0.069 nan 8.250 nan 0.000 0.557 202 T N 1.610 116.210 114.554 0.078 0.000 2.767 202 T HA 0.288 4.643 4.350 0.008 0.000 0.284 202 T C -0.786 174.009 174.700 0.159 0.000 0.973 202 T CA -0.436 61.736 62.100 0.122 0.000 0.996 202 T CB 0.852 69.754 68.868 0.057 0.000 0.927 202 T HN -0.012 nan 8.240 nan 0.000 0.456 203 F N 4.761 124.777 119.950 0.109 0.000 2.464 203 F HA 0.359 4.890 4.527 0.007 0.000 0.353 203 F C 0.029 175.889 175.800 0.101 0.000 1.191 203 F CA -0.742 57.332 58.000 0.124 0.000 1.147 203 F CB 0.142 39.270 39.000 0.212 0.000 1.294 203 F HN 0.257 nan 8.300 nan 0.000 0.583 204 V N 8.203 127.945 119.914 -0.286 0.000 2.415 204 V HA 0.008 4.133 4.120 0.008 0.000 0.267 204 V C 0.009 175.943 176.094 -0.267 0.000 1.042 204 V CA -0.310 61.893 62.300 -0.162 0.000 1.000 204 V CB 0.676 32.418 31.823 -0.134 0.000 1.015 204 V HN 0.568 nan 8.190 nan 0.000 0.478 205 L N 6.009 127.267 121.223 0.058 0.000 2.417 205 L HA 0.436 4.781 4.340 0.008 0.000 0.258 205 L C 0.681 177.650 176.870 0.164 0.000 1.088 205 L CA 0.484 55.429 54.840 0.174 0.000 0.975 205 L CB 0.982 43.312 42.059 0.451 0.000 1.341 205 L HN 0.707 nan 8.230 nan 0.000 0.431 206 S N 2.855 118.613 115.700 0.097 0.000 2.580 206 S HA 0.083 4.557 4.470 0.008 0.000 0.266 206 S C 0.126 174.842 174.600 0.193 0.000 1.354 206 S CA 0.247 58.545 58.200 0.163 0.000 1.008 206 S CB 0.407 63.651 63.200 0.072 0.000 0.898 206 S HN 0.491 nan 8.310 nan 0.000 0.555 207 Y N 2.005 122.334 120.300 0.048 0.000 2.781 207 Y HA 0.458 5.013 4.550 0.008 0.000 0.326 207 Y C 1.546 177.456 175.900 0.016 0.000 1.019 207 Y CA -0.300 57.836 58.100 0.059 0.000 1.372 207 Y CB -0.648 37.852 38.460 0.066 0.000 1.260 207 Y HN 0.822 nan 8.280 nan 0.000 0.546 208 A N 0.799 123.686 122.820 0.112 0.000 2.067 208 A HA -0.114 4.211 4.320 0.008 0.000 0.224 208 A C 1.563 179.153 177.584 0.011 0.000 1.172 208 A CA 1.916 53.980 52.037 0.047 0.000 0.662 208 A CB -0.392 18.628 19.000 0.033 0.000 0.814 208 A HN 0.435 nan 8.150 nan 0.000 0.468 209 A N -0.651 122.194 122.820 0.043 0.000 2.842 209 A HA 0.571 4.896 4.320 0.008 0.000 0.339 209 A C -0.195 177.413 177.584 0.040 0.000 1.177 209 A CA -0.371 51.668 52.037 0.003 0.000 0.797 209 A CB 0.172 19.292 19.000 0.200 0.000 1.094 209 A HN 0.267 nan 8.150 nan 0.000 0.474 210 K N 2.390 122.738 120.400 -0.088 0.000 2.404 210 K HA 0.630 4.954 4.320 0.008 0.000 0.257 210 K C -1.281 175.245 176.600 -0.123 0.000 1.026 210 K CA -0.294 56.013 56.287 0.033 0.000 0.951 210 K CB 0.170 32.727 32.500 0.095 0.000 1.203 210 K HN 0.355 nan 8.250 nan 0.000 0.446 211 F N 0.839 120.746 119.950 -0.071 0.000 2.364 211 F HA 0.389 4.919 4.527 0.006 0.000 0.316 211 F C 0.618 176.476 175.800 0.097 0.000 1.133 211 F CA -0.560 57.384 58.000 -0.094 0.000 1.051 211 F CB 1.337 40.091 39.000 -0.410 0.000 1.342 211 F HN 0.393 nan 8.300 nan 0.000 0.507 212 S N -0.250 115.634 115.700 0.306 0.000 2.596 212 S HA 0.839 5.313 4.470 0.008 0.000 0.318 212 S C -0.382 174.370 174.600 0.254 0.000 1.097 212 S CA -0.715 57.664 58.200 0.299 0.000 1.080 212 S CB 1.119 64.412 63.200 0.156 0.000 0.991 212 S HN 1.024 nan 8.310 nan 0.000 0.471 213 G N 0.735 109.685 108.800 0.249 0.000 2.677 213 G HA2 0.382 4.346 3.960 0.008 0.000 0.291 213 G HA3 0.382 4.346 3.960 0.008 0.000 0.291 213 G C -0.286 174.660 174.900 0.077 0.000 1.435 213 G CA -1.041 44.128 45.100 0.114 0.000 0.826 213 G HN 0.621 nan 8.290 nan 0.000 0.491 214 N N -0.651 118.055 118.700 0.011 0.000 2.724 214 N HA -0.025 4.719 4.740 0.008 0.000 0.198 214 N C 1.078 176.560 175.510 -0.046 0.000 1.301 214 N CA 0.196 53.246 53.050 0.000 0.000 0.942 214 N CB -0.220 38.254 38.487 -0.021 0.000 1.033 214 N HN 0.368 nan 8.380 nan 0.000 0.447 215 L N -0.329 120.816 121.223 -0.131 0.000 2.728 215 L HA 0.164 4.509 4.340 0.008 0.000 0.235 215 L C 0.019 176.783 176.870 -0.178 0.000 1.197 215 L CA -0.100 54.616 54.840 -0.207 0.000 0.992 215 L CB -0.021 41.823 42.059 -0.359 0.000 1.263 215 L HN 0.210 nan 8.230 nan 0.000 0.484 216 Y N -0.040 120.252 120.300 -0.013 0.000 2.452 216 Y HA 0.530 5.084 4.550 0.007 0.000 0.262 216 Y C 1.204 177.087 175.900 -0.027 0.000 1.089 216 Y CA -0.456 57.637 58.100 -0.011 0.000 1.262 216 Y CB 1.421 39.867 38.460 -0.023 0.000 1.236 216 Y HN 0.005 nan 8.280 nan 0.000 0.512 217 G N 0.989 109.876 108.800 0.144 0.000 2.416 217 G HA2 0.394 4.358 3.960 0.008 0.000 0.312 217 G HA3 0.394 4.358 3.960 0.008 0.000 0.312 217 G C -3.079 171.847 174.900 0.043 0.000 1.499 217 G CA -1.101 44.031 45.100 0.053 0.000 1.006 217 G HN -0.289 nan 8.290 nan 0.000 0.599 218 P HA 0.552 nan 4.420 nan 0.000 0.267 218 P C 0.133 177.440 177.300 0.012 0.000 1.201 218 P CA 0.630 63.737 63.100 0.011 0.000 0.775 218 P CB 0.250 31.950 31.700 -0.000 0.000 0.854 235 Y N 1.610 121.823 120.300 -0.146 0.000 2.393 235 Y HA 0.543 5.098 4.550 0.007 0.000 0.338 235 Y C 0.507 176.337 175.900 -0.117 0.000 1.029 235 Y CA 0.776 58.807 58.100 -0.115 0.000 1.239 235 Y CB 0.507 38.905 38.460 -0.102 0.000 1.170 235 Y HN 0.682 nan 8.280 nan 0.000 0.515 236 Q N 3.629 123.438 119.800 0.015 0.000 2.443 236 Q HA 0.317 4.661 4.340 0.008 0.000 0.241 236 Q C -1.757 174.202 176.000 -0.068 0.000 0.880 236 Q CA -0.586 55.194 55.803 -0.039 0.000 0.974 236 Q CB 1.015 29.728 28.738 -0.042 0.000 1.482 236 Q HN 0.727 nan 8.270 nan 0.000 0.448 237 L N 5.177 126.310 121.223 -0.150 0.000 2.573 237 L HA 0.142 4.486 4.340 0.008 0.000 0.290 237 L C -1.882 174.948 176.870 -0.067 0.000 1.247 237 L CA -0.902 53.813 54.840 -0.208 0.000 0.876 237 L CB -0.259 41.485 42.059 -0.525 0.000 1.123 237 L HN 0.483 nan 8.230 nan 0.000 0.505 238 P HA 0.147 nan 4.420 nan 0.000 0.280 238 P C -2.136 175.373 177.300 0.349 0.000 1.244 238 P CA -1.794 61.402 63.100 0.160 0.000 0.784 238 P CB 0.548 32.310 31.700 0.104 0.000 0.913 239 P HA -0.201 nan 4.420 nan 0.000 0.216 239 P C 1.122 178.600 177.300 0.297 0.000 1.150 239 P CA 1.815 65.150 63.100 0.390 0.000 0.843 239 P CB -0.329 31.535 31.700 0.273 0.000 0.787 240 A N -0.265 122.683 122.820 0.214 0.000 2.081 240 A HA 0.285 4.610 4.320 0.008 0.000 0.214 240 A C 1.713 179.396 177.584 0.166 0.000 1.158 240 A CA 0.550 52.681 52.037 0.156 0.000 0.724 240 A CB -1.128 17.936 19.000 0.106 0.000 0.826 240 A HN 0.272 nan 8.150 nan 0.000 0.463 241 G N -0.087 108.830 108.800 0.195 0.000 2.469 241 G HA2 0.271 4.235 3.960 0.008 0.000 0.293 241 G HA3 0.271 4.235 3.960 0.008 0.000 0.293 241 G C 0.654 175.687 174.900 0.223 0.000 0.982 241 G CA -0.290 44.907 45.100 0.163 0.000 1.401 241 G HN 0.416 nan 8.290 nan 0.000 0.453 242 R N 1.946 122.547 120.500 0.170 0.000 2.223 242 R HA 0.031 4.376 4.340 0.008 0.000 0.198 242 R C 2.266 178.648 176.300 0.136 0.000 0.984 242 R CA 0.924 57.129 56.100 0.175 0.000 1.018 242 R CB 0.039 30.415 30.300 0.126 0.000 0.945 242 R HN 0.553 nan 8.270 nan 0.000 0.479 243 G N 0.849 109.709 108.800 0.099 0.000 2.426 243 G HA2 -0.111 3.854 3.960 0.008 0.000 0.214 243 G HA3 -0.111 3.854 3.960 0.008 0.000 0.214 243 G C 1.420 176.354 174.900 0.057 0.000 1.156 243 G CA -0.024 45.117 45.100 0.070 0.000 0.802 243 G HN 0.137 nan 8.290 nan 0.000 0.534 244 L N 0.954 122.207 121.223 0.051 0.000 1.994 244 L HA -0.087 4.258 4.340 0.008 0.000 0.208 244 L C 3.394 180.268 176.870 0.007 0.000 1.071 244 L CA 1.195 56.044 54.840 0.017 0.000 0.745 244 L CB -0.497 41.556 42.059 -0.010 0.000 0.892 244 L HN 0.273 nan 8.230 nan 0.000 0.431 245 A N -0.033 122.801 122.820 0.023 0.000 2.032 245 A HA -0.250 4.074 4.320 0.008 0.000 0.221 245 A C 2.364 179.988 177.584 0.066 0.000 1.165 245 A CA 1.884 53.944 52.037 0.038 0.000 0.645 245 A CB -0.533 18.606 19.000 0.232 0.000 0.807 245 A HN 0.388 nan 8.150 nan 0.000 0.453 246 R N -1.500 119.042 120.500 0.069 0.000 2.127 246 R HA 0.098 4.442 4.340 0.008 0.000 0.217 246 R C 2.340 178.661 176.300 0.035 0.000 1.074 246 R CA 0.931 57.066 56.100 0.058 0.000 0.991 246 R CB -0.118 30.218 30.300 0.058 0.000 0.895 246 R HN 0.452 nan 8.270 nan 0.000 0.450 247 R N -0.070 120.446 120.500 0.027 0.000 2.153 247 R HA 0.086 4.431 4.340 0.008 0.000 0.218 247 R C 1.947 178.252 176.300 0.009 0.000 1.072 247 R CA 1.037 57.147 56.100 0.017 0.000 0.990 247 R CB 0.055 30.364 30.300 0.016 0.000 0.889 247 R HN 0.130 nan 8.270 nan 0.000 0.452 248 A N 0.287 123.108 122.820 0.002 0.000 2.119 248 A HA 0.025 4.350 4.320 0.008 0.000 0.216 248 A C 1.828 179.410 177.584 -0.003 0.000 1.152 248 A CA 0.720 52.750 52.037 -0.011 0.000 0.708 248 A CB -0.025 18.949 19.000 -0.043 0.000 0.805 248 A HN 0.149 nan 8.150 nan 0.000 0.460 249 L N -1.652 119.577 121.223 0.010 0.000 2.185 249 L HA 0.033 4.377 4.340 0.008 0.000 0.198 249 L C 2.453 179.329 176.870 0.010 0.000 1.079 249 L CA 0.979 55.828 54.840 0.016 0.000 0.780 249 L CB -0.400 41.677 42.059 0.031 0.000 0.955 249 L HN 0.446 nan 8.230 nan 0.000 0.462 250 E N 0.537 120.745 120.200 0.013 0.000 2.233 250 E HA -0.308 4.047 4.350 0.008 0.000 0.199 250 E C 2.238 178.840 176.600 0.003 0.000 1.004 250 E CA 1.292 57.697 56.400 0.009 0.000 0.819 250 E CB 0.136 29.844 29.700 0.013 0.000 0.738 250 E HN 0.254 nan 8.360 nan 0.000 0.478 251 R N 0.244 120.745 120.500 0.002 0.000 2.055 251 R HA -0.111 4.234 4.340 0.008 0.000 0.226 251 R C 1.570 177.865 176.300 -0.009 0.000 1.135 251 R CA 1.671 57.769 56.100 -0.003 0.000 0.959 251 R CB -0.042 30.256 30.300 -0.004 0.000 0.854 251 R HN 0.065 nan 8.270 nan 0.000 0.431 252 D N 0.473 120.867 120.400 -0.009 0.000 2.263 252 D HA -0.184 4.461 4.640 0.008 0.000 0.208 252 D C 1.724 178.012 176.300 -0.020 0.000 0.971 252 D CA 1.011 55.003 54.000 -0.014 0.000 0.867 252 D CB -0.059 40.737 40.800 -0.006 0.000 0.929 252 D HN 0.305 nan 8.370 nan 0.000 0.492 253 M N -0.095 119.496 119.600 -0.014 0.000 2.200 253 M HA -0.128 4.356 4.480 0.008 0.000 0.265 253 M C 1.865 178.152 176.300 -0.021 0.000 1.066 253 M CA 0.985 56.274 55.300 -0.019 0.000 1.127 253 M CB 0.221 32.816 32.600 -0.009 0.000 1.379 253 M HN -0.143 nan 8.290 nan 0.000 0.420 254 S N 0.774 116.465 115.700 -0.015 0.000 2.368 254 S HA -0.127 4.348 4.470 0.008 0.000 0.224 254 S C 1.318 175.907 174.600 -0.019 0.000 1.029 254 S CA 1.246 59.438 58.200 -0.014 0.000 0.988 254 S CB -0.403 62.792 63.200 -0.009 0.000 0.838 254 S HN 0.559 nan 8.310 nan 0.000 0.462 255 E N 0.331 120.517 120.200 -0.022 0.000 2.526 255 E HA 0.110 4.465 4.350 0.008 0.000 0.198 255 E C 1.359 177.938 176.600 -0.035 0.000 1.091 255 E CA 0.430 56.814 56.400 -0.027 0.000 0.880 255 E CB -0.128 29.555 29.700 -0.027 0.000 0.873 255 E HN 0.615 nan 8.360 nan 0.000 0.527 256 G N 1.065 109.840 108.800 -0.040 0.000 2.278 256 G HA2 -0.269 3.695 3.960 0.008 0.000 0.210 256 G HA3 -0.269 3.695 3.960 0.008 0.000 0.210 256 G C 0.546 175.395 174.900 -0.084 0.000 1.000 256 G CA -0.247 44.820 45.100 -0.054 0.000 0.635 256 G HN 0.492 nan 8.290 nan 0.000 0.495 257 A N 0.517 123.287 122.820 -0.083 0.000 2.584 257 A HA 0.434 4.759 4.320 0.008 0.000 0.239 257 A C 0.961 178.439 177.584 -0.176 0.000 1.043 257 A CA 1.546 53.510 52.037 -0.123 0.000 0.756 257 A CB 0.095 19.050 19.000 -0.075 0.000 0.963 257 A HN 0.304 nan 8.150 nan 0.000 0.511 258 D N 0.702 120.897 120.400 -0.342 0.000 2.366 258 D HA 0.349 4.994 4.640 0.008 0.000 0.205 258 D C 0.831 176.907 176.300 -0.372 0.000 1.022 258 D CA 1.550 55.291 54.000 -0.433 0.000 0.868 258 D CB 0.524 40.892 40.800 -0.720 0.000 0.953 258 D HN 0.794 nan 8.370 nan 0.000 0.514 259 G N -0.075 108.538 108.800 -0.313 0.000 2.677 259 G HA2 0.560 4.524 3.960 0.008 0.000 0.291 259 G HA3 0.560 4.524 3.960 0.008 0.000 0.291 259 G C -1.654 173.264 174.900 0.030 0.000 1.435 259 G CA -0.732 44.396 45.100 0.046 0.000 0.826 259 G HN 0.079 nan 8.290 nan 0.000 0.491 260 I N -1.993 118.609 120.570 0.053 0.000 3.095 260 I HA 0.871 5.045 4.170 0.008 0.000 0.310 260 I C -1.493 174.615 176.117 -0.016 0.000 1.196 260 I CA -1.512 59.799 61.300 0.019 0.000 0.985 260 I CB 2.112 40.121 38.000 0.015 0.000 1.250 260 I HN 0.430 nan 8.210 nan 0.000 0.446 261 I N 4.003 124.538 120.570 -0.057 0.000 2.509 261 I HA 0.611 4.786 4.170 0.008 0.000 0.293 261 I C -0.924 175.172 176.117 -0.035 0.000 1.020 261 I CA -0.894 60.329 61.300 -0.128 0.000 1.088 261 I CB 2.091 39.839 38.000 -0.421 0.000 1.267 261 I HN 0.381 nan 8.210 nan 0.000 0.430 262 V N 6.460 126.365 119.914 -0.014 0.000 2.409 262 V HA 0.576 4.700 4.120 0.008 0.000 0.291 262 V C -0.299 175.833 176.094 0.064 0.000 1.020 262 V CA -0.539 61.796 62.300 0.057 0.000 0.848 262 V CB 1.606 33.462 31.823 0.056 0.000 0.990 262 V HN 0.703 nan 8.190 nan 0.000 0.430 263 K N 6.092 126.560 120.400 0.113 0.000 2.557 263 K HA 0.536 4.861 4.320 0.008 0.000 0.261 263 K C -3.048 173.578 176.600 0.045 0.000 0.932 263 K CA -1.497 54.833 56.287 0.073 0.000 0.829 263 K CB 3.184 35.693 32.500 0.016 0.000 1.358 263 K HN 0.279 nan 8.250 nan 0.000 0.430 264 P HA 0.050 nan 4.420 nan 0.000 0.291 264 P C -0.090 177.354 177.300 0.241 0.000 1.287 264 P CA -0.051 63.090 63.100 0.069 0.000 0.767 264 P CB 0.581 32.328 31.700 0.079 0.000 1.290 265 S N -3.043 112.843 115.700 0.310 0.000 2.998 265 S HA -0.013 4.462 4.470 0.008 0.000 0.208 265 S C 1.820 176.648 174.600 0.380 0.000 0.876 265 S CA 0.727 59.069 58.200 0.236 0.000 0.836 265 S CB -1.531 61.588 63.200 -0.136 0.000 0.817 265 S HN 0.275 nan 8.310 nan 0.000 0.631 266 T N 1.998 116.868 114.554 0.527 0.000 2.760 266 T HA -0.011 4.344 4.350 0.008 0.000 0.269 266 T C 0.933 175.666 174.700 0.056 0.000 1.047 266 T CA 1.657 63.958 62.100 0.335 0.000 1.139 266 T CB -0.586 68.448 68.868 0.277 0.000 0.855 266 T HN 0.414 nan 8.240 nan 0.000 0.471 267 F N -0.571 119.359 119.950 -0.034 0.000 2.797 267 F HA 0.255 4.787 4.527 0.007 0.000 0.302 267 F C 0.513 175.795 175.800 -0.864 0.000 1.130 267 F CA -0.380 57.370 58.000 -0.417 0.000 1.387 267 F CB -0.096 38.600 39.000 -0.507 0.000 1.107 267 F HN 0.213 nan 8.300 nan 0.000 0.577 268 Y N -1.277 119.061 120.300 0.063 0.000 2.698 268 Y HA 0.293 4.847 4.550 0.006 0.000 0.261 268 Y C 1.301 177.185 175.900 -0.027 0.000 1.104 268 Y CA -0.529 57.523 58.100 -0.080 0.000 1.145 268 Y CB -0.494 37.809 38.460 -0.262 0.000 1.191 268 Y HN -0.078 nan 8.280 nan 0.000 0.564 269 L N 0.567 121.832 121.223 0.071 0.000 2.127 269 L HA -0.267 4.078 4.340 0.008 0.000 0.211 269 L C 2.330 179.236 176.870 0.061 0.000 1.089 269 L CA 1.908 56.798 54.840 0.084 0.000 0.757 269 L CB -0.314 41.784 42.059 0.064 0.000 0.899 269 L HN 0.469 nan 8.230 nan 0.000 0.434 270 D N 0.581 121.001 120.400 0.034 0.000 2.097 270 D HA -0.228 4.416 4.640 0.008 0.000 0.195 270 D C 2.057 178.397 176.300 0.066 0.000 0.989 270 D CA 1.320 55.343 54.000 0.038 0.000 0.827 270 D CB -0.195 40.618 40.800 0.021 0.000 0.966 270 D HN 0.211 nan 8.370 nan 0.000 0.456 271 I N 1.250 121.874 120.570 0.090 0.000 2.226 271 I HA -0.177 3.998 4.170 0.008 0.000 0.245 271 I C 2.811 178.997 176.117 0.115 0.000 1.100 271 I CA 0.662 62.038 61.300 0.126 0.000 1.374 271 I CB -1.101 36.988 38.000 0.150 0.000 1.057 271 I HN 0.115 nan 8.210 nan 0.000 0.413 272 M N -0.279 119.382 119.600 0.102 0.000 2.213 272 M HA -0.214 4.270 4.480 0.008 0.000 0.263 272 M C 2.282 178.619 176.300 0.060 0.000 1.062 272 M CA 1.527 56.872 55.300 0.075 0.000 1.105 272 M CB -0.075 32.563 32.600 0.064 0.000 1.385 272 M HN -0.033 nan 8.290 nan 0.000 0.417 273 R N 0.802 121.339 120.500 0.061 0.000 2.075 273 R HA -0.097 4.247 4.340 0.008 0.000 0.232 273 R C 1.561 177.889 176.300 0.048 0.000 1.126 273 R CA 1.565 57.694 56.100 0.048 0.000 0.963 273 R CB -1.070 29.255 30.300 0.042 0.000 0.858 273 R HN 0.467 nan 8.270 nan 0.000 0.435 274 D N 0.171 120.607 120.400 0.060 0.000 2.144 274 D HA -0.094 4.550 4.640 0.008 0.000 0.199 274 D C 1.677 178.010 176.300 0.055 0.000 0.984 274 D CA 1.397 55.432 54.000 0.059 0.000 0.834 274 D CB -0.089 40.758 40.800 0.079 0.000 0.955 274 D HN 0.207 nan 8.370 nan 0.000 0.465 275 A N 1.180 124.037 122.820 0.061 0.000 1.873 275 A HA -0.251 4.074 4.320 0.008 0.000 0.218 275 A C 2.387 179.993 177.584 0.037 0.000 1.193 275 A CA 2.939 55.007 52.037 0.052 0.000 0.629 275 A CB -0.932 18.100 19.000 0.054 0.000 0.826 275 A HN 0.340 nan 8.150 nan 0.000 0.447 276 S N -0.395 115.325 115.700 0.034 0.000 2.359 276 S HA -0.223 4.252 4.470 0.008 0.000 0.224 276 S C 1.790 176.404 174.600 0.024 0.000 1.035 276 S CA 1.656 59.871 58.200 0.026 0.000 1.018 276 S CB -0.492 62.723 63.200 0.025 0.000 0.876 276 S HN 0.569 nan 8.310 nan 0.000 0.448 277 E N 1.517 121.733 120.200 0.027 0.000 2.007 277 E HA -0.063 4.291 4.350 0.008 0.000 0.194 277 E C 2.248 178.862 176.600 0.022 0.000 0.999 277 E CA 1.461 57.875 56.400 0.023 0.000 0.811 277 E CB -0.700 29.015 29.700 0.026 0.000 0.762 277 E HN 0.616 nan 8.360 nan 0.000 0.450 278 I N 0.778 121.364 120.570 0.027 0.000 2.068 278 I HA -0.292 3.883 4.170 0.008 0.000 0.238 278 I C 1.736 177.865 176.117 0.020 0.000 1.046 278 I CA 1.066 62.380 61.300 0.025 0.000 1.306 278 I CB -0.243 37.775 38.000 0.031 0.000 1.023 278 I HN 0.060 nan 8.210 nan 0.000 0.399 279 C N 2.360 121.673 119.300 0.021 0.000 2.293 279 C HA 0.086 4.551 4.460 0.008 0.000 0.380 279 C C 2.184 177.184 174.990 0.017 0.000 1.343 279 C CA -0.836 58.192 59.018 0.017 0.000 1.754 279 C CB -1.978 25.773 27.740 0.018 0.000 2.265 279 C HN 0.458 nan 8.230 nan 0.000 0.579 280 K N 1.004 121.414 120.400 0.016 0.000 2.059 280 K HA -0.205 4.119 4.320 0.008 0.000 0.212 280 K C 0.689 177.297 176.600 0.014 0.000 1.050 280 K CA 1.830 58.126 56.287 0.014 0.000 0.927 280 K CB -0.235 32.273 32.500 0.013 0.000 0.714 280 K HN 0.488 nan 8.250 nan 0.000 0.447 281 D N 0.573 120.981 120.400 0.013 0.000 2.336 281 D HA 0.055 4.699 4.640 0.008 0.000 0.229 281 D C -0.367 175.945 176.300 0.020 0.000 1.061 281 D CA 0.271 54.280 54.000 0.014 0.000 0.875 281 D CB 0.201 41.008 40.800 0.012 0.000 0.904 281 D HN 0.092 nan 8.370 nan 0.000 0.525 282 L N 1.570 122.806 121.223 0.022 0.000 2.313 282 L HA 0.343 4.687 4.340 0.008 0.000 0.283 282 L C -2.275 174.624 176.870 0.047 0.000 1.013 282 L CA -2.515 52.345 54.840 0.034 0.000 0.816 282 L CB 1.228 43.297 42.059 0.016 0.000 1.236 282 L HN -0.330 nan 8.230 nan 0.000 0.419 283 P HA 0.090 nan 4.420 nan 0.000 0.260 283 P C -0.268 177.064 177.300 0.053 0.000 1.185 283 P CA 0.466 63.602 63.100 0.060 0.000 0.763 283 P CB 0.239 31.991 31.700 0.087 0.000 0.776 284 I N 3.356 123.936 120.570 0.016 0.000 2.428 284 I HA 0.260 4.434 4.170 0.008 0.000 0.296 284 I C 0.526 176.621 176.117 -0.036 0.000 0.985 284 I CA -0.433 60.867 61.300 0.000 0.000 1.260 284 I CB 1.358 39.358 38.000 -0.000 0.000 1.389 284 I HN 0.373 nan 8.210 nan 0.000 0.484 285 C N 5.896 125.161 119.300 -0.059 0.000 2.455 285 C HA 0.839 5.303 4.460 0.008 0.000 0.320 285 C C 0.214 175.101 174.990 -0.171 0.000 1.226 285 C CA -0.260 58.686 59.018 -0.120 0.000 1.569 285 C CB 0.722 28.387 27.740 -0.125 0.000 2.200 285 C HN 0.864 nan 8.230 nan 0.000 0.491 286 A N 4.383 127.034 122.820 -0.281 0.000 2.305 286 A HA 0.686 5.011 4.320 0.008 0.000 0.322 286 A C -1.523 175.807 177.584 -0.423 0.000 1.187 286 A CA -0.270 51.475 52.037 -0.488 0.000 0.825 286 A CB 0.559 18.940 19.000 -1.032 0.000 1.164 286 A HN 1.002 nan 8.150 nan 0.000 0.498 287 Y N 1.831 121.886 120.300 -0.408 0.000 2.326 287 Y HA 0.260 4.814 4.550 0.007 0.000 0.331 287 Y C 0.109 175.962 175.900 -0.080 0.000 0.962 287 Y CA -0.752 57.223 58.100 -0.208 0.000 1.167 287 Y CB 0.939 39.342 38.460 -0.095 0.000 1.148 287 Y HN 0.789 nan 8.280 nan 0.000 0.463 288 H N 6.841 126.028 119.070 0.196 0.000 2.982 288 H HA 0.362 4.923 4.556 0.008 0.000 0.261 288 H C -0.058 175.513 175.328 0.405 0.000 1.603 288 H CA -0.589 55.656 56.048 0.329 0.000 1.398 288 H CB 0.091 30.075 29.762 0.370 0.000 1.693 288 H HN 0.609 nan 8.280 nan 0.000 0.535 289 V N 2.841 122.924 119.914 0.281 0.000 2.928 289 V HA -0.132 3.992 4.120 0.008 0.000 0.307 289 V C 1.505 177.742 176.094 0.238 0.000 1.105 289 V CA 0.637 63.046 62.300 0.180 0.000 1.223 289 V CB 0.940 32.714 31.823 -0.083 0.000 0.930 289 V HN 0.849 nan 8.190 nan 0.000 0.499 290 S N 3.189 119.165 115.700 0.460 0.000 2.389 290 S HA -0.202 4.273 4.470 0.008 0.000 0.231 290 S C 1.933 176.677 174.600 0.240 0.000 1.052 290 S CA 1.696 60.175 58.200 0.464 0.000 1.053 290 S CB -1.626 61.733 63.200 0.265 0.000 0.886 290 S HN 1.719 nan 8.310 nan 0.000 0.456 291 G N 1.872 110.739 108.800 0.112 0.000 2.545 291 G HA2 -0.252 3.713 3.960 0.008 0.000 0.217 291 G HA3 -0.252 3.713 3.960 0.008 0.000 0.217 291 G C 1.320 176.265 174.900 0.076 0.000 1.218 291 G CA 1.059 46.180 45.100 0.036 0.000 0.787 291 G HN 0.674 nan 8.290 nan 0.000 0.571 292 E N -0.612 119.644 120.200 0.093 0.000 2.065 292 E HA -0.265 4.090 4.350 0.008 0.000 0.201 292 E C 2.139 178.870 176.600 0.218 0.000 1.016 292 E CA 1.489 58.024 56.400 0.224 0.000 0.818 292 E CB -0.376 29.507 29.700 0.304 0.000 0.749 292 E HN 0.488 nan 8.360 nan 0.000 0.453 293 Y N 1.280 121.500 120.300 -0.133 0.000 2.014 293 Y HA -0.297 4.258 4.550 0.008 0.000 0.270 293 Y C 2.272 178.314 175.900 0.237 0.000 1.145 293 Y CA 1.646 59.795 58.100 0.083 0.000 1.106 293 Y CB -0.935 37.659 38.460 0.224 0.000 0.968 293 Y HN -0.001 nan 8.280 nan 0.000 0.484 294 A N 0.177 122.941 122.820 -0.092 0.000 2.178 294 A HA -0.172 4.153 4.320 0.008 0.000 0.218 294 A C 2.434 180.010 177.584 -0.014 0.000 1.157 294 A CA 1.590 53.519 52.037 -0.180 0.000 0.689 294 A CB -0.996 17.931 19.000 -0.120 0.000 0.787 294 A HN 0.742 nan 8.150 nan 0.000 0.465 295 M N -0.715 118.928 119.600 0.072 0.000 2.236 295 M HA 0.022 4.506 4.480 0.008 0.000 0.266 295 M C 1.553 177.931 176.300 0.129 0.000 1.070 295 M CA 1.349 56.715 55.300 0.109 0.000 1.137 295 M CB -0.166 32.531 32.600 0.161 0.000 1.378 295 M HN 0.360 nan 8.290 nan 0.000 0.426 296 L N -0.919 120.409 121.223 0.176 0.000 2.056 296 L HA -0.202 4.143 4.340 0.008 0.000 0.207 296 L C 2.645 179.555 176.870 0.067 0.000 1.078 296 L CA 1.218 56.151 54.840 0.155 0.000 0.749 296 L CB -1.684 40.526 42.059 0.252 0.000 0.901 296 L HN 0.448 nan 8.230 nan 0.000 0.433 297 H N 0.213 119.270 119.070 -0.020 0.000 2.293 297 H HA -0.132 4.429 4.556 0.008 0.000 0.300 297 H C 2.290 177.604 175.328 -0.023 0.000 1.082 297 H CA 1.676 57.696 56.048 -0.047 0.000 1.308 297 H CB 0.137 29.803 29.762 -0.159 0.000 1.375 297 H HN 0.319 nan 8.280 nan 0.000 0.495 298 A N 1.171 124.055 122.820 0.107 0.000 1.927 298 A HA -0.221 4.103 4.320 0.008 0.000 0.220 298 A C 2.652 180.265 177.584 0.049 0.000 1.185 298 A CA 2.150 54.222 52.037 0.058 0.000 0.639 298 A CB -0.879 18.144 19.000 0.038 0.000 0.820 298 A HN 0.496 nan 8.150 nan 0.000 0.451 299 A N -0.756 122.095 122.820 0.052 0.000 1.968 299 A HA 0.302 4.627 4.320 0.008 0.000 0.217 299 A C 2.427 180.026 177.584 0.025 0.000 1.169 299 A CA 1.714 53.775 52.037 0.041 0.000 0.638 299 A CB -0.768 18.263 19.000 0.052 0.000 0.812 299 A HN 1.029 nan 8.150 nan 0.000 0.446 300 A N 0.946 123.774 122.820 0.014 0.000 1.929 300 A HA -0.120 4.205 4.320 0.008 0.000 0.216 300 A C 1.979 179.570 177.584 0.011 0.000 1.176 300 A CA 1.428 53.463 52.037 -0.004 0.000 0.628 300 A CB -0.526 18.445 19.000 -0.049 0.000 0.816 300 A HN 0.734 nan 8.150 nan 0.000 0.444 301 E N 0.397 120.614 120.200 0.028 0.000 2.058 301 E HA -0.279 4.076 4.350 0.008 0.000 0.194 301 E C 1.863 178.477 176.600 0.023 0.000 0.997 301 E CA 1.568 57.987 56.400 0.032 0.000 0.801 301 E CB -0.478 29.249 29.700 0.044 0.000 0.746 301 E HN 0.600 nan 8.360 nan 0.000 0.450 302 K N 0.561 120.974 120.400 0.022 0.000 2.442 302 K HA -0.061 4.263 4.320 0.008 0.000 0.198 302 K C 1.021 177.629 176.600 0.013 0.000 1.042 302 K CA 0.897 57.194 56.287 0.017 0.000 0.958 302 K CB -0.234 32.276 32.500 0.018 0.000 0.766 302 K HN 0.394 nan 8.250 nan 0.000 0.474 303 G N -0.102 108.705 108.800 0.013 0.000 2.143 303 G HA2 -0.235 3.730 3.960 0.008 0.000 0.249 303 G HA3 -0.235 3.730 3.960 0.008 0.000 0.249 303 G C 0.623 175.527 174.900 0.005 0.000 0.981 303 G CA 0.301 45.405 45.100 0.008 0.000 0.665 303 G HN 0.181 nan 8.290 nan 0.000 0.528 304 V N -0.445 119.474 119.914 0.009 0.000 2.944 304 V HA 0.169 4.293 4.120 0.008 0.000 0.265 304 V C 1.527 177.622 176.094 0.002 0.000 1.125 304 V CA 2.195 64.499 62.300 0.007 0.000 1.145 304 V CB -0.764 31.067 31.823 0.013 0.000 0.725 304 V HN 1.729 nan 8.190 nan 0.000 0.510 305 V N -3.703 116.211 119.914 -0.001 0.000 3.265 305 V HA 0.484 4.609 4.120 0.008 0.000 0.275 305 V C -1.730 174.356 176.094 -0.013 0.000 1.684 305 V CA -1.400 60.895 62.300 -0.009 0.000 1.032 305 V CB 2.106 33.924 31.823 -0.008 0.000 1.250 305 V HN 0.109 nan 8.190 nan 0.000 0.468 306 D N 1.107 121.495 120.400 -0.021 0.000 2.373 306 D HA 0.496 5.141 4.640 0.008 0.000 0.227 306 D C 0.993 177.275 176.300 -0.031 0.000 1.091 306 D CA 0.082 54.069 54.000 -0.021 0.000 0.840 306 D CB 1.605 42.390 40.800 -0.025 0.000 1.060 306 D HN 0.927 nan 8.370 nan 0.000 0.502 307 L N 4.914 126.119 121.223 -0.031 0.000 2.056 307 L HA -0.358 3.987 4.340 0.008 0.000 0.237 307 L C 2.246 179.090 176.870 -0.045 0.000 1.106 307 L CA 2.581 57.395 54.840 -0.043 0.000 0.829 307 L CB -0.408 41.606 42.059 -0.073 0.000 0.924 307 L HN 0.611 nan 8.230 nan 0.000 0.447 308 K N -1.560 118.826 120.400 -0.023 0.000 2.144 308 K HA -0.240 4.085 4.320 0.008 0.000 0.209 308 K C 1.764 178.233 176.600 -0.219 0.000 1.047 308 K CA 2.345 58.484 56.287 -0.246 0.000 0.927 308 K CB -0.357 32.035 32.500 -0.180 0.000 0.716 308 K HN 0.559 nan 8.250 nan 0.000 0.454 309 T N 1.079 115.562 114.554 -0.118 0.000 2.668 309 T HA -0.095 4.259 4.350 0.008 0.000 0.262 309 T C 1.652 176.324 174.700 -0.046 0.000 1.045 309 T CA 1.206 63.252 62.100 -0.090 0.000 1.152 309 T CB -0.189 68.629 68.868 -0.083 0.000 0.864 309 T HN 0.176 nan 8.240 nan 0.000 0.419 310 I N 1.710 122.250 120.570 -0.050 0.000 2.493 310 I HA 0.045 4.220 4.170 0.008 0.000 0.254 310 I C 2.393 178.480 176.117 -0.049 0.000 1.160 310 I CA 0.198 61.477 61.300 -0.036 0.000 1.445 310 I CB -1.202 36.788 38.000 -0.016 0.000 1.086 310 I HN 0.164 nan 8.210 nan 0.000 0.433 311 A N -0.127 122.631 122.820 -0.103 0.000 1.873 311 A HA -0.188 4.137 4.320 0.008 0.000 0.215 311 A C 2.135 179.590 177.584 -0.215 0.000 1.186 311 A CA 1.650 53.548 52.037 -0.232 0.000 0.616 311 A CB -1.108 17.678 19.000 -0.356 0.000 0.823 311 A HN 0.368 nan 8.150 nan 0.000 0.442 312 F N -0.218 119.625 119.950 -0.179 0.000 2.259 312 F HA -0.011 4.520 4.527 0.007 0.000 0.298 312 F C 2.322 178.070 175.800 -0.086 0.000 1.088 312 F CA 1.317 59.299 58.000 -0.030 0.000 1.358 312 F CB -0.253 38.687 39.000 -0.100 0.000 1.040 312 F HN 0.340 nan 8.300 nan 0.000 0.505 313 E N 0.526 120.774 120.200 0.081 0.000 2.051 313 E HA -0.230 4.124 4.350 0.008 0.000 0.192 313 E C 2.381 178.935 176.600 -0.077 0.000 0.991 313 E CA 1.688 58.081 56.400 -0.012 0.000 0.799 313 E CB -0.119 29.557 29.700 -0.039 0.000 0.748 313 E HN 0.382 nan 8.360 nan 0.000 0.449 314 S N -0.348 115.289 115.700 -0.104 0.000 2.399 314 S HA -0.191 4.284 4.470 0.008 0.000 0.231 314 S C 1.723 175.992 174.600 -0.551 0.000 1.022 314 S CA 1.386 59.460 58.200 -0.209 0.000 0.983 314 S CB -0.436 62.701 63.200 -0.105 0.000 0.803 314 S HN 0.363 nan 8.310 nan 0.000 0.480 315 H N 0.817 119.501 119.070 -0.642 0.000 2.482 315 H HA 0.332 4.893 4.556 0.008 0.000 0.286 315 H C 2.170 177.236 175.328 -0.438 0.000 1.017 315 H CA 1.110 56.668 56.048 -0.816 0.000 1.322 315 H CB -0.199 29.284 29.762 -0.466 0.000 1.426 315 H HN 0.415 nan 8.280 nan 0.000 0.546 316 Q N -0.132 119.606 119.800 -0.103 0.000 2.432 316 Q HA 0.076 4.420 4.340 0.008 0.000 0.205 316 Q C 2.147 178.123 176.000 -0.041 0.000 0.945 316 Q CA 0.612 56.398 55.803 -0.027 0.000 0.924 316 Q CB 0.249 28.994 28.738 0.011 0.000 1.016 316 Q HN 0.533 nan 8.270 nan 0.000 0.503 317 G N 0.066 108.788 108.800 -0.131 0.000 2.408 317 G HA2 -0.194 3.771 3.960 0.008 0.000 0.217 317 G HA3 -0.194 3.771 3.960 0.008 0.000 0.217 317 G C 1.091 176.056 174.900 0.108 0.000 1.150 317 G CA 0.236 45.299 45.100 -0.061 0.000 0.776 317 G HN 0.192 nan 8.290 nan 0.000 0.542 318 F N 1.038 120.969 119.950 -0.031 0.000 2.060 318 F HA 0.086 4.617 4.527 0.007 0.000 0.295 318 F C 2.693 178.468 175.800 -0.041 0.000 1.120 318 F CA 0.293 58.260 58.000 -0.056 0.000 1.205 318 F CB -1.261 37.659 39.000 -0.132 0.000 0.986 318 F HN 0.011 nan 8.300 nan 0.000 0.470 319 L N -0.240 121.081 121.223 0.164 0.000 2.079 319 L HA -0.196 4.149 4.340 0.008 0.000 0.210 319 L C 2.604 179.506 176.870 0.053 0.000 1.081 319 L CA 1.641 56.526 54.840 0.076 0.000 0.752 319 L CB -0.731 41.354 42.059 0.043 0.000 0.896 319 L HN 0.072 nan 8.230 nan 0.000 0.433 320 R N 0.585 121.115 120.500 0.049 0.000 2.057 320 R HA -0.096 4.248 4.340 0.008 0.000 0.229 320 R C 2.345 178.668 176.300 0.038 0.000 1.136 320 R CA 1.267 57.386 56.100 0.030 0.000 0.952 320 R CB -0.400 29.909 30.300 0.014 0.000 0.848 320 R HN 0.257 nan 8.270 nan 0.000 0.430 321 A N -0.618 122.237 122.820 0.058 0.000 2.139 321 A HA -0.043 4.281 4.320 0.008 0.000 0.221 321 A C 1.640 179.257 177.584 0.054 0.000 1.159 321 A CA 1.916 53.991 52.037 0.062 0.000 0.662 321 A CB -0.468 18.588 19.000 0.094 0.000 0.796 321 A HN 0.753 nan 8.150 nan 0.000 0.463 322 G N -3.322 105.509 108.800 0.051 0.000 3.033 322 G HA2 0.307 4.271 3.960 0.008 0.000 0.208 322 G HA3 0.307 4.271 3.960 0.008 0.000 0.208 322 G C 0.322 175.234 174.900 0.021 0.000 1.006 322 G CA 0.017 45.137 45.100 0.033 0.000 0.808 322 G HN 1.379 nan 8.290 nan 0.000 0.499 323 A N 0.792 123.624 122.820 0.020 0.000 2.362 323 A HA 0.703 5.028 4.320 0.008 0.000 0.276 323 A C 1.045 178.622 177.584 -0.010 0.000 1.153 323 A CA 0.119 52.150 52.037 -0.010 0.000 0.813 323 A CB 0.202 19.167 19.000 -0.058 0.000 1.081 323 A HN 0.454 nan 8.150 nan 0.000 0.507 324 R N 1.698 122.179 120.500 -0.031 0.000 2.393 324 R HA 0.418 4.763 4.340 0.008 0.000 0.244 324 R C -0.766 175.489 176.300 -0.075 0.000 0.920 324 R CA 0.147 56.222 56.100 -0.042 0.000 1.076 324 R CB -0.180 30.097 30.300 -0.039 0.000 1.119 324 R HN 0.610 nan 8.270 nan 0.000 0.524 325 L N 0.626 121.795 121.223 -0.091 0.000 2.469 325 L HA 0.647 4.992 4.340 0.008 0.000 0.256 325 L C -0.928 175.851 176.870 -0.153 0.000 1.006 325 L CA -1.189 53.572 54.840 -0.130 0.000 0.832 325 L CB 2.414 44.382 42.059 -0.151 0.000 1.421 325 L HN -0.091 nan 8.230 nan 0.000 0.410 326 I N 1.148 121.611 120.570 -0.178 0.000 2.743 326 I HA 0.403 4.577 4.170 0.008 0.000 0.292 326 I C -1.269 174.703 176.117 -0.242 0.000 1.343 326 I CA -0.321 60.849 61.300 -0.218 0.000 1.038 326 I CB 2.646 40.554 38.000 -0.154 0.000 1.311 326 I HN 0.456 nan 8.210 nan 0.000 0.426 327 I N 3.896 124.259 120.570 -0.344 0.000 2.388 327 I HA 0.344 4.519 4.170 0.008 0.000 0.281 327 I C -0.114 175.748 176.117 -0.425 0.000 1.046 327 I CA 0.185 61.194 61.300 -0.486 0.000 1.187 327 I CB 1.391 38.805 38.000 -0.977 0.000 1.351 327 I HN 0.677 nan 8.210 nan 0.000 0.472 328 T N 3.593 118.017 114.554 -0.216 0.000 2.896 328 T HA 0.366 4.721 4.350 0.008 0.000 0.297 328 T C 0.250 174.916 174.700 -0.057 0.000 1.108 328 T CA -0.288 61.759 62.100 -0.090 0.000 1.004 328 T CB 0.988 70.048 68.868 0.319 0.000 1.159 328 T HN 0.304 nan 8.240 nan 0.000 0.499 329 Y N 1.867 122.224 120.300 0.093 0.000 2.546 329 Y HA 0.375 4.930 4.550 0.009 0.000 0.287 329 Y C 1.708 177.642 175.900 0.056 0.000 1.158 329 Y CA 0.048 58.103 58.100 -0.076 0.000 1.307 329 Y CB -0.227 37.719 38.460 -0.857 0.000 1.036 329 Y HN 0.415 nan 8.280 nan 0.000 0.532 330 L N -0.558 120.873 121.223 0.347 0.000 2.627 330 L HA 0.167 4.511 4.340 0.008 0.000 0.232 330 L C 2.146 179.212 176.870 0.328 0.000 1.150 330 L CA 0.146 55.203 54.840 0.362 0.000 0.917 330 L CB -0.368 41.978 42.059 0.479 0.000 1.104 330 L HN 0.206 nan 8.230 nan 0.000 0.445 331 A N 1.360 124.337 122.820 0.262 0.000 1.877 331 A HA -0.084 4.241 4.320 0.008 0.000 0.216 331 A C -0.070 177.399 177.584 -0.192 0.000 1.186 331 A CA 1.339 53.414 52.037 0.064 0.000 0.620 331 A CB -1.529 17.450 19.000 -0.036 0.000 0.822 331 A HN 0.284 nan 8.150 nan 0.000 0.443 332 P HA -0.178 nan 4.420 nan 0.000 0.216 332 P C 0.898 178.000 177.300 -0.331 0.000 1.150 332 P CA 1.716 64.588 63.100 -0.380 0.000 0.843 332 P CB -0.073 31.477 31.700 -0.251 0.000 0.787 333 E N -0.856 119.118 120.200 -0.376 0.000 2.016 333 E HA -0.092 4.262 4.350 0.008 0.000 0.190 333 E C 1.930 178.030 176.600 -0.833 0.000 0.985 333 E CA 1.039 56.967 56.400 -0.786 0.000 0.802 333 E CB -0.931 28.151 29.700 -1.031 0.000 0.762 333 E HN 0.160 nan 8.360 nan 0.000 0.448 334 F N 0.642 120.394 119.950 -0.330 0.000 2.126 334 F HA -0.171 4.362 4.527 0.009 0.000 0.299 334 F C 1.997 177.782 175.800 -0.026 0.000 1.096 334 F CA 0.917 58.909 58.000 -0.014 0.000 1.255 334 F CB -0.446 38.569 39.000 0.024 0.000 0.997 334 F HN -0.027 nan 8.300 nan 0.000 0.479 335 L N -0.585 120.673 121.223 0.058 0.000 2.187 335 L HA -0.229 4.115 4.340 0.008 0.000 0.213 335 L C 1.951 178.813 176.870 -0.012 0.000 1.100 335 L CA 1.058 55.901 54.840 0.006 0.000 0.765 335 L CB -0.655 41.356 42.059 -0.081 0.000 0.904 335 L HN 0.071 nan 8.230 nan 0.000 0.437 336 D N -0.940 119.397 120.400 -0.104 0.000 2.087 336 D HA -0.165 4.479 4.640 0.008 0.000 0.201 336 D C 1.950 178.294 176.300 0.074 0.000 0.980 336 D CA 0.957 54.894 54.000 -0.105 0.000 0.849 336 D CB -0.227 40.389 40.800 -0.308 0.000 1.001 336 D HN 0.196 nan 8.370 nan 0.000 0.452 337 W N 1.443 122.765 121.300 0.035 0.000 2.289 337 W HA -0.175 4.490 4.660 0.008 0.000 0.331 337 W C 2.388 179.012 176.519 0.174 0.000 1.283 337 W CA 0.609 58.025 57.345 0.118 0.000 1.252 337 W CB -1.384 28.168 29.460 0.154 0.000 1.153 337 W HN 0.057 nan 8.180 nan 0.000 0.467 338 L N 0.229 121.723 121.223 0.452 0.000 2.556 338 L HA -0.205 4.140 4.340 0.008 0.000 0.230 338 L C 1.713 178.700 176.870 0.194 0.000 1.163 338 L CA 1.043 56.074 54.840 0.318 0.000 0.819 338 L CB -0.804 41.416 42.059 0.267 0.000 0.939 338 L HN -0.100 nan 8.230 nan 0.000 0.452 339 D N -0.017 120.484 120.400 0.168 0.000 2.249 339 D HA -0.020 4.625 4.640 0.008 0.000 0.205 339 D C 0.720 177.080 176.300 0.100 0.000 0.962 339 D CA 0.453 54.516 54.000 0.105 0.000 0.860 339 D CB 0.156 41.003 40.800 0.077 0.000 0.955 339 D HN 0.478 nan 8.370 nan 0.000 0.505 340 E N 0.787 121.067 120.200 0.133 0.000 2.383 340 E HA 0.300 4.655 4.350 0.008 0.000 0.264 340 E C 0.179 176.822 176.600 0.071 0.000 1.050 340 E CA 0.177 56.642 56.400 0.107 0.000 0.896 340 E CB 1.597 31.383 29.700 0.143 0.000 0.982 340 E HN 0.027 nan 8.360 nan 0.000 0.424 341 E N 0.883 121.107 120.200 0.040 0.000 2.490 341 E HA 0.183 4.538 4.350 0.008 0.000 0.176 341 E C -0.939 175.662 176.600 0.003 0.000 0.781 341 E CA -0.632 55.777 56.400 0.014 0.000 0.911 341 E CB 0.828 30.538 29.700 0.017 0.000 2.014 341 E HN 0.548 nan 8.360 nan 0.000 0.388 342 N N 0.000 118.698 118.700 -0.003 0.000 1.763 342 N HA 0.000 4.745 4.740 0.008 0.000 0.220 342 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 342 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667