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 1fj2_1_A DATA FIRST_RESID -5 DATA SEQUENCE MDPEFXMSTP LPAIVPAARK ATAAVIFLHG LGDTGHGWAE AFAGIRSSHI DATA SEQUENCE KYICPHAPVR PVTLNMNVAM PSWFDIIGLS PDSQEDESGI KQAAENIKAL DATA SEQUENCE IDQEVKNGIP SNRIILGGFS QGGALSLYTA LTTQQKLAGV TALSCWLPLR DATA SEQUENCE ASFPQGPIGG ANRDISILQC HGDCDPLVPL MFGSLTVEKL KTLVNPANVT DATA SEQUENCE FKTYEGMMHS SCQQEMMDVK QFIDKLLPPI 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 -5 M HA 0.000 nan 4.480 nan 0.000 0.227 -5 M C 0.000 176.359 176.300 0.099 0.000 1.140 -5 M CA 0.000 55.335 55.300 0.058 0.000 0.988 -5 M CB 0.000 32.667 32.600 0.112 0.000 1.302 -4 D N 3.647 124.095 120.400 0.081 0.000 2.346 -4 D HA 0.376 5.017 4.640 0.001 0.000 0.249 -4 D C -1.886 174.537 176.300 0.204 0.000 1.308 -4 D CA -0.994 53.076 54.000 0.117 0.000 0.987 -4 D CB -0.238 40.610 40.800 0.080 0.000 1.114 -4 D HN 0.308 nan 8.370 nan 0.000 0.529 -3 P HA -0.154 nan 4.420 nan 0.000 0.214 -3 P C 1.325 178.712 177.300 0.145 0.000 1.162 -3 P CA 1.387 64.567 63.100 0.133 0.000 0.879 -3 P CB 0.060 31.817 31.700 0.095 0.000 0.786 -2 E N -1.572 118.731 120.200 0.172 0.000 2.130 -2 E HA -0.164 4.187 4.350 0.001 0.000 0.196 -2 E C 0.570 177.173 176.600 0.006 0.000 0.998 -2 E CA 0.754 57.201 56.400 0.078 0.000 0.806 -2 E CB -0.255 29.493 29.700 0.081 0.000 0.738 -2 E HN 0.118 nan 8.360 nan 0.000 0.459 2 S N -0.514 115.213 115.700 0.046 0.000 2.453 2 S HA 0.004 4.475 4.470 0.001 0.000 0.231 2 S C 1.150 175.752 174.600 0.003 0.000 1.005 2 S CA 0.981 59.187 58.200 0.009 0.000 0.949 2 S CB -0.607 62.578 63.200 -0.025 0.000 0.774 2 S HN 0.581 nan 8.310 nan 0.000 0.510 3 T N 0.639 115.207 114.554 0.024 0.000 2.874 3 T HA 0.566 4.917 4.350 0.001 0.000 0.281 3 T C -2.715 172.015 174.700 0.050 0.000 0.994 3 T CA -1.870 60.245 62.100 0.025 0.000 1.015 3 T CB 0.123 69.046 68.868 0.092 0.000 1.028 3 T HN 0.017 nan 8.240 nan 0.000 0.523 4 P HA 0.190 nan 4.420 nan 0.000 0.271 4 P C 0.003 177.425 177.300 0.204 0.000 1.238 4 P CA -0.497 62.625 63.100 0.036 0.000 0.794 4 P CB 0.188 31.819 31.700 -0.115 0.000 0.959 5 L N 1.187 122.519 121.223 0.181 0.000 2.482 5 L HA 0.167 4.507 4.340 0.001 0.000 0.273 5 L C -1.831 175.232 176.870 0.321 0.000 1.228 5 L CA -1.718 53.248 54.840 0.210 0.000 0.827 5 L CB -0.738 41.404 42.059 0.138 0.000 1.099 5 L HN 0.254 nan 8.230 nan 0.000 0.494 6 P HA 0.024 nan 4.420 nan 0.000 0.268 6 P C -0.815 176.587 177.300 0.171 0.000 1.208 6 P CA -0.201 62.965 63.100 0.110 0.000 0.777 6 P CB 0.523 32.272 31.700 0.080 0.000 0.875 7 A N 3.140 126.027 122.820 0.111 0.000 2.450 7 A HA 0.396 4.716 4.320 0.001 0.000 0.255 7 A C -0.022 177.655 177.584 0.156 0.000 1.096 7 A CA 0.216 52.380 52.037 0.210 0.000 0.778 7 A CB -0.674 18.487 19.000 0.269 0.000 1.031 7 A HN 0.469 nan 8.150 nan 0.000 0.494 8 I N 2.332 122.994 120.570 0.154 0.000 2.582 8 I HA 0.277 4.447 4.170 0.001 0.000 0.292 8 I C -0.773 175.424 176.117 0.134 0.000 1.066 8 I CA -0.760 60.619 61.300 0.131 0.000 1.053 8 I CB 2.448 40.512 38.000 0.107 0.000 1.241 8 I HN 0.310 nan 8.210 nan 0.000 0.421 9 V N 7.710 127.719 119.914 0.158 0.000 2.334 9 V HA 0.297 4.417 4.120 0.001 0.000 0.267 9 V C -2.087 174.113 176.094 0.178 0.000 1.040 9 V CA -1.638 60.755 62.300 0.155 0.000 0.866 9 V CB 0.613 32.522 31.823 0.143 0.000 1.019 9 V HN 0.516 nan 8.190 nan 0.000 0.468 10 P HA 0.258 nan 4.420 nan 0.000 0.272 10 P C -0.282 177.082 177.300 0.106 0.000 1.230 10 P CA -0.214 62.943 63.100 0.096 0.000 0.788 10 P CB 0.745 32.487 31.700 0.070 0.000 0.949 11 A N 1.734 124.599 122.820 0.076 0.000 2.440 11 A HA 0.428 4.749 4.320 0.001 0.000 0.251 11 A C 1.542 179.163 177.584 0.062 0.000 1.089 11 A CA 0.281 52.357 52.037 0.066 0.000 0.779 11 A CB -0.261 18.763 19.000 0.041 0.000 1.022 11 A HN 0.577 nan 8.150 nan 0.000 0.492 12 A N 3.497 126.355 122.820 0.063 0.000 1.873 12 A HA -0.008 4.312 4.320 0.001 0.000 0.215 12 A C 1.759 179.375 177.584 0.052 0.000 1.186 12 A CA 1.097 53.167 52.037 0.054 0.000 0.616 12 A CB -0.275 18.756 19.000 0.052 0.000 0.823 12 A HN 0.878 nan 8.150 nan 0.000 0.442 13 R N -0.100 120.439 120.500 0.065 0.000 2.811 13 R HA 0.302 4.642 4.340 0.001 0.000 0.237 13 R C -0.325 176.009 176.300 0.056 0.000 1.231 13 R CA -0.422 55.715 56.100 0.062 0.000 1.070 13 R CB 0.016 30.364 30.300 0.081 0.000 1.126 13 R HN 0.237 nan 8.270 nan 0.000 0.540 14 K N 0.578 121.008 120.400 0.051 0.000 2.218 14 K HA 0.271 4.592 4.320 0.001 0.000 0.276 14 K C -0.514 176.119 176.600 0.055 0.000 1.022 14 K CA -0.365 55.947 56.287 0.042 0.000 0.946 14 K CB 1.352 33.869 32.500 0.028 0.000 1.000 14 K HN 0.505 nan 8.250 nan 0.000 0.468 15 A N 1.701 124.545 122.820 0.040 0.000 2.409 15 A HA 0.136 4.456 4.320 0.001 0.000 0.267 15 A C 0.881 178.490 177.584 0.041 0.000 1.127 15 A CA -0.323 51.737 52.037 0.038 0.000 0.795 15 A CB -0.109 18.893 19.000 0.003 0.000 1.061 15 A HN 0.836 nan 8.150 nan 0.000 0.502 16 T N -1.030 113.573 114.554 0.081 0.000 3.044 16 T HA 0.602 4.953 4.350 0.001 0.000 0.260 16 T C 0.292 175.026 174.700 0.057 0.000 1.019 16 T CA 0.547 62.681 62.100 0.058 0.000 0.921 16 T CB -0.166 68.722 68.868 0.033 0.000 1.053 16 T HN 1.747 nan 8.240 nan 0.000 0.533 17 A N 0.208 123.053 122.820 0.040 0.000 2.586 17 A HA 0.931 5.251 4.320 0.001 0.000 0.290 17 A C -1.537 175.977 177.584 -0.118 0.000 1.086 17 A CA -0.631 51.393 52.037 -0.021 0.000 0.665 17 A CB 0.908 19.922 19.000 0.023 0.000 1.279 17 A HN 1.108 nan 8.150 nan 0.000 0.423 18 A N -0.478 122.246 122.820 -0.160 0.000 2.572 18 A HA 0.734 5.055 4.320 0.001 0.000 0.295 18 A C -1.586 175.843 177.584 -0.257 0.000 1.072 18 A CA -0.428 51.469 52.037 -0.234 0.000 0.691 18 A CB 1.469 20.383 19.000 -0.144 0.000 1.291 18 A HN 1.678 nan 8.150 nan 0.000 0.404 19 V N 2.323 122.024 119.914 -0.355 0.000 2.409 19 V HA 0.421 4.541 4.120 0.001 0.000 0.291 19 V C -0.552 175.433 176.094 -0.182 0.000 1.020 19 V CA -0.144 61.996 62.300 -0.267 0.000 0.848 19 V CB 1.297 32.912 31.823 -0.347 0.000 0.990 19 V HN 0.688 nan 8.190 nan 0.000 0.430 20 I N 5.509 126.008 120.570 -0.118 0.000 2.312 20 I HA 0.428 4.599 4.170 0.001 0.000 0.290 20 I C -0.908 175.155 176.117 -0.089 0.000 1.008 20 I CA -0.256 60.990 61.300 -0.091 0.000 1.226 20 I CB 1.149 39.086 38.000 -0.104 0.000 1.371 20 I HN 0.517 nan 8.210 nan 0.000 0.468 21 F N 7.682 127.517 119.950 -0.192 0.000 2.477 21 F HA 0.559 5.086 4.527 0.000 0.000 0.335 21 F C -1.064 174.652 175.800 -0.140 0.000 1.130 21 F CA -0.609 57.266 58.000 -0.207 0.000 0.948 21 F CB 1.134 39.973 39.000 -0.268 0.000 1.154 21 F HN 0.174 nan 8.300 nan 0.000 0.439 22 L N 6.749 127.533 121.223 -0.733 0.000 2.272 22 L HA 0.347 4.687 4.340 0.001 0.000 0.289 22 L C -0.171 176.548 176.870 -0.252 0.000 1.032 22 L CA -1.059 53.509 54.840 -0.453 0.000 0.810 22 L CB 0.949 42.499 42.059 -0.848 0.000 1.205 22 L HN 0.703 nan 8.230 nan 0.000 0.422 23 H N 1.340 120.632 119.070 0.370 0.000 2.639 23 H HA 0.604 5.160 4.556 0.001 0.000 0.373 23 H C 0.314 175.974 175.328 0.553 0.000 1.372 23 H CA -0.220 56.119 56.048 0.484 0.000 1.448 23 H CB 0.652 30.790 29.762 0.626 0.000 1.544 23 H HN 0.554 nan 8.280 nan 0.000 0.615 24 G N -0.337 108.957 108.800 0.823 0.000 2.642 24 G HA2 0.428 4.388 3.960 0.001 0.000 0.291 24 G HA3 0.428 4.388 3.960 0.001 0.000 0.291 24 G C -0.636 174.621 174.900 0.596 0.000 1.345 24 G CA -1.281 44.193 45.100 0.623 0.000 1.043 24 G HN 0.667 nan 8.290 nan 0.000 0.528 25 L N 0.721 122.184 121.223 0.400 0.000 2.455 25 L HA 0.318 4.658 4.340 0.001 0.000 0.272 25 L C 1.729 178.783 176.870 0.306 0.000 1.174 25 L CA 1.303 56.315 54.840 0.287 0.000 0.869 25 L CB 0.580 42.753 42.059 0.190 0.000 1.130 25 L HN 1.073 nan 8.230 nan 0.000 0.474 26 G N 1.941 110.864 108.800 0.204 0.000 3.444 26 G HA2 -0.292 3.669 3.960 0.001 0.000 0.222 26 G HA3 -0.292 3.669 3.960 0.001 0.000 0.222 26 G C 0.181 175.152 174.900 0.118 0.000 1.358 26 G CA 0.169 45.356 45.100 0.145 0.000 0.880 26 G HN 0.770 nan 8.290 nan 0.000 0.555 27 D N 1.784 122.316 120.400 0.221 0.000 2.363 27 D HA 0.460 5.101 4.640 0.001 0.000 0.240 27 D C 0.656 176.971 176.300 0.025 0.000 1.236 27 D CA 0.939 55.015 54.000 0.126 0.000 0.927 27 D CB 0.837 41.747 40.800 0.184 0.000 1.150 27 D HN 0.857 nan 8.370 nan 0.000 0.458 28 T N -4.929 109.617 114.554 -0.013 0.000 2.930 28 T HA 0.495 4.845 4.350 0.001 0.000 0.290 28 T C 1.356 176.163 174.700 0.178 0.000 1.052 28 T CA -0.427 61.600 62.100 -0.121 0.000 1.017 28 T CB 1.425 70.285 68.868 -0.013 0.000 1.137 28 T HN 0.390 nan 8.240 nan 0.000 0.511 29 G N 0.302 109.236 108.800 0.224 0.000 2.529 29 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 29 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 29 G C 1.281 176.382 174.900 0.336 0.000 1.177 29 G CA 1.607 46.928 45.100 0.369 0.000 0.773 29 G HN 1.017 nan 8.290 nan 0.000 0.573 30 H N 0.880 120.088 119.070 0.228 0.000 2.319 30 H HA -0.035 4.521 4.556 0.000 0.000 0.299 30 H C 2.704 178.075 175.328 0.070 0.000 1.092 30 H CA 2.183 58.319 56.048 0.147 0.000 1.302 30 H CB -0.710 29.113 29.762 0.101 0.000 1.373 30 H HN 0.247 nan 8.280 nan 0.000 0.497 31 G N -0.647 108.101 108.800 -0.088 0.000 2.446 31 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 31 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 31 G C 1.440 176.134 174.900 -0.344 0.000 1.168 31 G CA 0.818 45.742 45.100 -0.292 0.000 0.771 31 G HN 0.540 nan 8.290 nan 0.000 0.551 32 W N 0.933 122.206 121.300 -0.047 0.000 2.363 32 W HA 0.164 4.824 4.660 0.001 0.000 0.296 32 W C 3.038 179.566 176.519 0.015 0.000 1.212 32 W CA 0.926 58.256 57.345 -0.025 0.000 1.260 32 W CB -0.125 29.432 29.460 0.161 0.000 1.131 32 W HN 0.267 nan 8.180 nan 0.000 0.530 33 A N 0.197 123.132 122.820 0.191 0.000 1.972 33 A HA -0.197 4.124 4.320 0.001 0.000 0.219 33 A C 1.869 179.437 177.584 -0.027 0.000 1.169 33 A CA 1.604 53.717 52.037 0.126 0.000 0.635 33 A CB -0.497 18.568 19.000 0.108 0.000 0.810 33 A HN 0.184 nan 8.150 nan 0.000 0.446 34 E N -0.063 120.016 120.200 -0.202 0.000 2.150 34 E HA -0.082 4.268 4.350 0.001 0.000 0.193 34 E C 2.324 178.795 176.600 -0.216 0.000 0.985 34 E CA 1.102 57.362 56.400 -0.233 0.000 0.814 34 E CB -0.519 28.986 29.700 -0.324 0.000 0.752 34 E HN 0.589 nan 8.360 nan 0.000 0.466 35 A N 0.456 123.118 122.820 -0.264 0.000 1.898 35 A HA -0.122 4.198 4.320 0.001 0.000 0.216 35 A C 2.029 179.395 177.584 -0.364 0.000 1.181 35 A CA 1.015 52.837 52.037 -0.358 0.000 0.620 35 A CB -0.837 17.859 19.000 -0.507 0.000 0.819 35 A HN 0.177 nan 8.150 nan 0.000 0.442 36 F N 0.049 119.870 119.950 -0.216 0.000 2.325 36 F HA -0.005 4.522 4.527 0.001 0.000 0.299 36 F C 2.689 178.226 175.800 -0.438 0.000 1.090 36 F CA 0.635 58.422 58.000 -0.355 0.000 1.392 36 F CB -0.099 38.676 39.000 -0.374 0.000 1.053 36 F HN 0.271 nan 8.300 nan 0.000 0.521 37 A N 0.315 123.045 122.820 -0.150 0.000 1.948 37 A HA -0.181 4.139 4.320 0.001 0.000 0.220 37 A C 2.502 179.996 177.584 -0.151 0.000 1.177 37 A CA 1.846 53.794 52.037 -0.149 0.000 0.636 37 A CB -1.579 17.365 19.000 -0.093 0.000 0.815 37 A HN 0.405 nan 8.150 nan 0.000 0.449 38 G N 0.046 108.747 108.800 -0.166 0.000 2.509 38 G HA2 0.049 4.009 3.960 0.001 0.000 0.218 38 G HA3 0.049 4.009 3.960 0.001 0.000 0.218 38 G C 1.124 175.945 174.900 -0.132 0.000 1.124 38 G CA 1.073 46.087 45.100 -0.145 0.000 0.776 38 G HN 0.990 nan 8.290 nan 0.000 0.547 39 I N -1.492 118.983 120.570 -0.159 0.000 3.833 39 I HA 0.434 4.605 4.170 0.001 0.000 0.328 39 I C 0.616 176.683 176.117 -0.083 0.000 1.554 39 I CA -0.936 60.306 61.300 -0.098 0.000 1.116 39 I CB 0.280 38.234 38.000 -0.077 0.000 1.182 39 I HN -0.056 nan 8.210 nan 0.000 0.459 40 R N 1.235 121.650 120.500 -0.141 0.000 2.543 40 R HA 0.417 4.758 4.340 0.001 0.000 0.277 40 R C -0.194 176.145 176.300 0.065 0.000 1.074 40 R CA -0.130 55.889 56.100 -0.134 0.000 1.076 40 R CB 1.026 31.246 30.300 -0.133 0.000 0.993 40 R HN 0.304 nan 8.270 nan 0.000 0.459 41 S N 1.090 116.908 115.700 0.196 0.000 2.525 41 S HA 0.077 4.548 4.470 0.001 0.000 0.290 41 S C 1.190 175.793 174.600 0.006 0.000 1.152 41 S CA -0.292 57.935 58.200 0.044 0.000 1.072 41 S CB 1.493 64.619 63.200 -0.124 0.000 1.027 41 S HN 0.755 nan 8.310 nan 0.000 0.500 42 S N 2.775 118.492 115.700 0.028 0.000 2.419 42 S HA -0.209 4.261 4.470 0.001 0.000 0.235 42 S C 1.109 175.755 174.600 0.077 0.000 1.019 42 S CA 1.764 60.005 58.200 0.067 0.000 0.982 42 S CB -0.978 62.282 63.200 0.100 0.000 0.789 42 S HN 1.059 nan 8.310 nan 0.000 0.490 43 H N -0.819 118.277 119.070 0.044 0.000 2.592 43 H HA 0.618 5.175 4.556 0.001 0.000 0.279 43 H C 0.032 175.350 175.328 -0.017 0.000 1.089 43 H CA -0.786 55.271 56.048 0.014 0.000 1.150 43 H CB -0.242 29.521 29.762 0.002 0.000 1.575 43 H HN 0.350 nan 8.280 nan 0.000 0.547 44 I N 1.527 121.906 120.570 -0.319 0.000 2.441 44 I HA 0.244 4.414 4.170 0.001 0.000 0.295 44 I C -0.258 175.689 176.117 -0.283 0.000 0.994 44 I CA -1.156 59.929 61.300 -0.358 0.000 1.144 44 I CB 2.068 39.737 38.000 -0.553 0.000 1.314 44 I HN 0.157 nan 8.210 nan 0.000 0.445 45 K N 5.782 126.005 120.400 -0.295 0.000 2.159 45 K HA 0.423 4.743 4.320 0.001 0.000 0.266 45 K C -1.808 174.579 176.600 -0.354 0.000 0.975 45 K CA -0.456 55.732 56.287 -0.165 0.000 0.865 45 K CB 1.159 33.620 32.500 -0.064 0.000 1.087 45 K HN 0.394 nan 8.250 nan 0.000 0.446 46 Y N 3.855 124.118 120.300 -0.061 0.000 2.331 46 Y HA 0.408 4.959 4.550 0.001 0.000 0.338 46 Y C -0.101 175.758 175.900 -0.068 0.000 0.992 46 Y CA -0.714 57.313 58.100 -0.122 0.000 1.121 46 Y CB 1.267 39.632 38.460 -0.159 0.000 1.184 46 Y HN 0.340 nan 8.280 nan 0.000 0.469 47 I N 3.584 124.168 120.570 0.024 0.000 2.410 47 I HA 0.322 4.492 4.170 0.001 0.000 0.286 47 I C -1.018 175.141 176.117 0.070 0.000 1.009 47 I CA -0.384 60.942 61.300 0.044 0.000 1.111 47 I CB 1.121 39.126 38.000 0.008 0.000 1.262 47 I HN 0.572 nan 8.210 nan 0.000 0.443 48 C N 7.942 127.308 119.300 0.109 0.000 2.357 48 C HA 0.371 4.832 4.460 0.001 0.000 0.300 48 C C -2.010 173.011 174.990 0.051 0.000 1.074 48 C CA -1.571 57.547 59.018 0.167 0.000 1.566 48 C CB -0.419 27.483 27.740 0.269 0.000 1.791 48 C HN 0.457 nan 8.230 nan 0.000 0.415 49 P HA 0.097 nan 4.420 nan 0.000 0.272 49 P C -0.579 176.787 177.300 0.111 0.000 1.230 49 P CA 0.430 63.593 63.100 0.105 0.000 0.788 49 P CB 0.582 32.460 31.700 0.297 0.000 0.949 50 H N -0.350 118.928 119.070 0.346 0.000 2.467 50 H HA 0.490 5.047 4.556 0.000 0.000 0.331 50 H C 0.130 175.394 175.328 -0.106 0.000 1.120 50 H CA -0.516 55.652 56.048 0.200 0.000 1.270 50 H CB 1.317 31.140 29.762 0.102 0.000 1.466 50 H HN 0.486 nan 8.280 nan 0.000 0.504 51 A N 4.350 126.928 122.820 -0.404 0.000 2.310 51 A HA 0.441 4.761 4.320 0.001 0.000 0.299 51 A C -2.307 174.994 177.584 -0.473 0.000 1.147 51 A CA -1.668 49.782 52.037 -0.978 0.000 0.818 51 A CB 0.106 18.054 19.000 -1.755 0.000 1.096 51 A HN 0.409 nan 8.150 nan 0.000 0.495 52 P HA 0.141 nan 4.420 nan 0.000 0.266 52 P C -0.556 176.575 177.300 -0.282 0.000 1.193 52 P CA -0.016 62.849 63.100 -0.393 0.000 0.770 52 P CB 0.332 31.688 31.700 -0.572 0.000 0.836 53 V N 4.991 124.796 119.914 -0.182 0.000 2.406 53 V HA 0.379 4.500 4.120 0.001 0.000 0.272 53 V C 0.501 176.535 176.094 -0.099 0.000 1.043 53 V CA 0.225 62.450 62.300 -0.124 0.000 0.915 53 V CB 0.094 31.863 31.823 -0.090 0.000 0.988 53 V HN 0.585 nan 8.190 nan 0.000 0.466 54 R N 4.278 124.730 120.500 -0.079 0.000 2.629 54 R HA 0.468 4.809 4.340 0.001 0.000 0.266 54 R C -3.119 173.164 176.300 -0.028 0.000 1.051 54 R CA -1.752 54.319 56.100 -0.050 0.000 0.895 54 R CB 1.262 31.535 30.300 -0.046 0.000 1.246 54 R HN 0.322 nan 8.270 nan 0.000 0.459 55 P HA 0.004 nan 4.420 nan 0.000 0.265 55 P C -0.856 176.449 177.300 0.009 0.000 1.187 55 P CA -0.097 63.003 63.100 -0.000 0.000 0.766 55 P CB 0.539 32.243 31.700 0.007 0.000 0.820 56 V N 3.669 123.590 119.914 0.012 0.000 2.444 56 V HA 0.115 4.235 4.120 0.001 0.000 0.294 56 V C 1.261 177.371 176.094 0.027 0.000 1.022 56 V CA -0.062 62.251 62.300 0.022 0.000 0.850 56 V CB 1.386 33.220 31.823 0.018 0.000 0.992 56 V HN 0.553 nan 8.190 nan 0.000 0.426 57 T N 4.050 118.625 114.554 0.035 0.000 2.746 57 T HA -0.117 4.233 4.350 0.001 0.000 0.267 57 T C 1.835 176.551 174.700 0.026 0.000 1.039 57 T CA 1.364 63.483 62.100 0.031 0.000 1.142 57 T CB -0.095 68.796 68.868 0.037 0.000 0.866 57 T HN 0.495 nan 8.240 nan 0.000 0.444 58 L N 1.122 122.363 121.223 0.030 0.000 2.127 58 L HA -0.060 4.281 4.340 0.001 0.000 0.211 58 L C 0.990 177.872 176.870 0.020 0.000 1.089 58 L CA 1.301 56.155 54.840 0.023 0.000 0.757 58 L CB -0.194 41.881 42.059 0.026 0.000 0.899 58 L HN 0.219 nan 8.230 nan 0.000 0.434 59 N N 0.628 119.342 118.700 0.023 0.000 2.455 59 N HA 0.134 4.874 4.740 0.001 0.000 0.258 59 N C 0.212 175.732 175.510 0.016 0.000 1.158 59 N CA 0.044 53.107 53.050 0.021 0.000 0.893 59 N CB 0.453 38.956 38.487 0.026 0.000 1.173 59 N HN 0.308 nan 8.380 nan 0.000 0.503 60 M N -0.273 119.335 119.600 0.014 0.000 2.576 60 M HA -0.306 4.174 4.480 0.001 0.000 0.200 60 M C -0.508 175.799 176.300 0.011 0.000 0.487 60 M CA 0.229 55.536 55.300 0.011 0.000 0.553 60 M CB -1.716 30.889 32.600 0.009 0.000 2.042 60 M HN 0.176 nan 8.290 nan 0.000 0.758 61 N N -2.425 116.283 118.700 0.013 0.000 2.782 61 N HA -0.119 4.622 4.740 0.001 0.000 0.251 61 N C -0.319 175.195 175.510 0.007 0.000 1.101 61 N CA 0.917 53.973 53.050 0.011 0.000 0.764 61 N CB -1.468 37.025 38.487 0.010 0.000 1.122 61 N HN 0.479 nan 8.380 nan 0.000 0.561 62 V N 0.831 120.749 119.914 0.007 0.000 2.655 62 V HA 0.378 4.498 4.120 0.001 0.000 0.300 62 V C 1.255 177.348 176.094 -0.002 0.000 1.044 62 V CA -0.176 62.125 62.300 0.002 0.000 1.095 62 V CB 1.246 33.072 31.823 0.004 0.000 0.952 62 V HN 0.391 nan 8.190 nan 0.000 0.485 63 A N 8.085 130.899 122.820 -0.009 0.000 2.404 63 A HA 0.723 5.043 4.320 0.001 0.000 0.273 63 A C -0.101 177.469 177.584 -0.023 0.000 1.144 63 A CA -0.194 51.832 52.037 -0.018 0.000 0.806 63 A CB -0.100 18.887 19.000 -0.022 0.000 1.080 63 A HN 1.010 nan 8.150 nan 0.000 0.509 64 M N 1.377 120.958 119.600 -0.031 0.000 2.682 64 M HA 0.560 5.040 4.480 0.001 0.000 0.272 64 M C -3.135 173.129 176.300 -0.061 0.000 1.232 64 M CA -2.168 53.111 55.300 -0.035 0.000 0.849 64 M CB 1.465 34.057 32.600 -0.012 0.000 1.695 64 M HN 0.136 nan 8.290 nan 0.000 0.481 65 P HA 0.135 nan 4.420 nan 0.000 0.261 65 P C -1.122 176.099 177.300 -0.131 0.000 1.183 65 P CA 0.329 63.363 63.100 -0.110 0.000 0.761 65 P CB 0.412 32.081 31.700 -0.051 0.000 0.785 66 S N 1.380 116.906 115.700 -0.291 0.000 2.592 66 S HA 0.249 4.719 4.470 0.001 0.000 0.275 66 S C -0.138 174.245 174.600 -0.362 0.000 1.169 66 S CA -0.843 57.185 58.200 -0.287 0.000 0.958 66 S CB 0.231 63.353 63.200 -0.131 0.000 1.095 66 S HN 0.363 nan 8.310 nan 0.000 0.471 67 W N 2.493 123.705 121.300 -0.146 0.000 2.436 67 W HA 0.288 4.948 4.660 0.000 0.000 0.284 67 W C 0.645 177.291 176.519 0.212 0.000 1.225 67 W CA 0.372 57.725 57.345 0.014 0.000 1.271 67 W CB 0.024 29.471 29.460 -0.022 0.000 1.114 67 W HN 0.739 nan 8.180 nan 0.000 0.559 68 F N -3.568 116.543 119.950 0.269 0.000 2.807 68 F HA 0.333 4.860 4.527 0.001 0.000 0.316 68 F C -0.977 174.913 175.800 0.150 0.000 1.162 68 F CA -1.857 56.262 58.000 0.198 0.000 0.910 68 F CB 0.370 39.482 39.000 0.186 0.000 1.314 68 F HN -0.473 nan 8.300 nan 0.000 0.454 69 D N 1.141 121.746 120.400 0.341 0.000 2.339 69 D HA 0.422 5.063 4.640 0.001 0.000 0.245 69 D C -1.034 175.428 176.300 0.271 0.000 1.115 69 D CA 0.252 54.376 54.000 0.206 0.000 0.917 69 D CB 1.544 42.439 40.800 0.159 0.000 1.192 69 D HN 0.723 nan 8.370 nan 0.000 0.428 70 I N 2.947 123.609 120.570 0.153 0.000 2.436 70 I HA 0.267 4.438 4.170 0.001 0.000 0.289 70 I C -0.142 176.026 176.117 0.085 0.000 1.010 70 I CA -0.340 61.050 61.300 0.152 0.000 1.098 70 I CB 1.411 39.484 38.000 0.121 0.000 1.266 70 I HN 0.417 nan 8.210 nan 0.000 0.434 71 I N 6.085 126.694 120.570 0.066 0.000 3.039 71 I HA 0.519 4.690 4.170 0.001 0.000 0.270 71 I C 1.108 177.231 176.117 0.010 0.000 1.150 71 I CA 0.628 61.950 61.300 0.036 0.000 1.448 71 I CB -0.170 37.851 38.000 0.034 0.000 1.197 71 I HN 0.706 nan 8.210 nan 0.000 0.450 72 G N -0.419 108.374 108.800 -0.012 0.000 2.649 72 G HA2 0.593 4.553 3.960 0.001 0.000 0.290 72 G HA3 0.593 4.553 3.960 0.001 0.000 0.290 72 G C -1.215 173.638 174.900 -0.078 0.000 1.426 72 G CA -0.482 44.599 45.100 -0.030 0.000 0.794 72 G HN -0.060 nan 8.290 nan 0.000 0.483 73 L N 1.627 122.817 121.223 -0.056 0.000 3.186 73 L HA 0.316 4.657 4.340 0.001 0.000 0.292 73 L C 0.632 177.593 176.870 0.152 0.000 1.303 73 L CA -0.369 54.447 54.840 -0.041 0.000 0.940 73 L CB 0.468 42.492 42.059 -0.058 0.000 1.358 73 L HN 0.524 nan 8.230 nan 0.000 0.581 74 S N -2.127 113.618 115.700 0.076 0.000 2.690 74 S HA 0.539 5.010 4.470 0.001 0.000 0.291 74 S C -1.959 172.641 174.600 -0.000 0.000 1.138 74 S CA -1.358 56.948 58.200 0.176 0.000 1.013 74 S CB 1.271 64.521 63.200 0.083 0.000 1.053 74 S HN -0.090 nan 8.310 nan 0.000 0.539 75 P HA -0.025 nan 4.420 nan 0.000 0.222 75 P C 0.548 177.744 177.300 -0.173 0.000 1.147 75 P CA 0.981 63.924 63.100 -0.261 0.000 0.790 75 P CB -0.032 31.622 31.700 -0.078 0.000 0.780 76 D N -1.010 119.341 120.400 -0.081 0.000 2.363 76 D HA 0.013 4.653 4.640 0.001 0.000 0.220 76 D C 0.247 176.511 176.300 -0.059 0.000 0.994 76 D CA 0.346 54.313 54.000 -0.055 0.000 0.890 76 D CB -0.271 40.517 40.800 -0.021 0.000 0.906 76 D HN -0.016 nan 8.370 nan 0.000 0.530 77 S N 1.102 116.751 115.700 -0.085 0.000 2.572 77 S HA 0.069 4.539 4.470 0.001 0.000 0.279 77 S C 0.219 174.786 174.600 -0.055 0.000 1.341 77 S CA -0.476 57.684 58.200 -0.066 0.000 1.043 77 S CB 0.895 64.041 63.200 -0.090 0.000 0.887 77 S HN 0.135 nan 8.310 nan 0.000 0.516 78 Q N 2.379 122.163 119.800 -0.027 0.000 2.352 78 Q HA 0.226 4.566 4.340 0.001 0.000 0.260 78 Q C -0.030 175.972 176.000 0.003 0.000 0.976 78 Q CA 0.451 56.248 55.803 -0.012 0.000 0.881 78 Q CB 0.532 29.269 28.738 -0.001 0.000 1.235 78 Q HN 0.625 nan 8.270 nan 0.000 0.419 79 E N 0.734 120.940 120.200 0.010 0.000 2.244 79 E HA 0.122 4.472 4.350 0.001 0.000 0.266 79 E C -0.957 175.662 176.600 0.032 0.000 0.914 79 E CA -0.690 55.734 56.400 0.039 0.000 0.794 79 E CB 1.161 30.878 29.700 0.029 0.000 1.210 79 E HN 0.311 nan 8.360 nan 0.000 0.414 80 D N 2.228 122.670 120.400 0.071 0.000 2.551 80 D HA -0.042 4.598 4.640 0.001 0.000 0.223 80 D C 0.806 177.067 176.300 -0.065 0.000 1.144 80 D CA 0.345 54.378 54.000 0.055 0.000 1.025 80 D CB 0.090 41.003 40.800 0.189 0.000 1.085 80 D HN 0.547 nan 8.370 nan 0.000 0.506 81 E N 1.335 121.489 120.200 -0.077 0.000 2.058 81 E HA -0.236 4.114 4.350 0.001 0.000 0.194 81 E C 1.529 178.045 176.600 -0.140 0.000 0.997 81 E CA 1.530 57.846 56.400 -0.139 0.000 0.801 81 E CB 0.170 29.817 29.700 -0.087 0.000 0.746 81 E HN 0.442 nan 8.360 nan 0.000 0.450 82 S N -0.557 115.107 115.700 -0.061 0.000 2.406 82 S HA -0.013 4.458 4.470 0.001 0.000 0.228 82 S C 2.145 176.734 174.600 -0.018 0.000 1.020 82 S CA 0.795 58.974 58.200 -0.035 0.000 0.965 82 S CB -0.406 62.795 63.200 0.001 0.000 0.798 82 S HN 0.380 nan 8.310 nan 0.000 0.488 83 G N 1.648 110.458 108.800 0.017 0.000 2.403 83 G HA2 0.043 4.004 3.960 0.001 0.000 0.216 83 G HA3 0.043 4.004 3.960 0.001 0.000 0.216 83 G C 1.371 176.293 174.900 0.038 0.000 1.154 83 G CA 0.698 45.869 45.100 0.119 0.000 0.784 83 G HN 0.542 nan 8.290 nan 0.000 0.538 84 I N 0.435 120.849 120.570 -0.260 0.000 2.142 84 I HA -0.154 4.016 4.170 0.001 0.000 0.240 84 I C 2.798 178.683 176.117 -0.387 0.000 1.078 84 I CA 1.271 62.208 61.300 -0.606 0.000 1.343 84 I CB -0.120 37.282 38.000 -0.997 0.000 1.046 84 I HN 0.071 nan 8.210 nan 0.000 0.405 85 K N 0.200 120.416 120.400 -0.307 0.000 2.063 85 K HA -0.287 4.033 4.320 0.001 0.000 0.208 85 K C 2.162 178.721 176.600 -0.068 0.000 1.048 85 K CA 1.636 57.850 56.287 -0.122 0.000 0.928 85 K CB -0.283 32.173 32.500 -0.073 0.000 0.713 85 K HN 0.391 nan 8.250 nan 0.000 0.442 86 Q N 0.608 120.373 119.800 -0.057 0.000 2.084 86 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 86 Q C 2.057 177.935 176.000 -0.203 0.000 0.978 86 Q CA 1.599 57.354 55.803 -0.080 0.000 0.844 86 Q CB -0.109 28.640 28.738 0.019 0.000 0.898 86 Q HN 0.343 nan 8.270 nan 0.000 0.426 87 A N 0.744 123.530 122.820 -0.057 0.000 1.902 87 A HA -0.094 4.227 4.320 0.001 0.000 0.217 87 A C 2.290 179.816 177.584 -0.096 0.000 1.181 87 A CA 1.606 53.627 52.037 -0.026 0.000 0.623 87 A CB -0.935 18.308 19.000 0.404 0.000 0.818 87 A HN 0.564 nan 8.150 nan 0.000 0.443 88 A N -0.154 122.636 122.820 -0.050 0.000 1.908 88 A HA -0.176 4.145 4.320 0.001 0.000 0.218 88 A C 1.903 179.449 177.584 -0.064 0.000 1.181 88 A CA 1.736 53.767 52.037 -0.010 0.000 0.627 88 A CB -0.450 18.644 19.000 0.157 0.000 0.818 88 A HN 0.483 nan 8.150 nan 0.000 0.445 89 E N 0.560 120.705 120.200 -0.092 0.000 2.110 89 E HA -0.164 4.186 4.350 0.001 0.000 0.193 89 E C 1.637 178.148 176.600 -0.148 0.000 0.988 89 E CA 1.058 57.395 56.400 -0.106 0.000 0.804 89 E CB -0.511 29.130 29.700 -0.099 0.000 0.745 89 E HN 0.631 nan 8.360 nan 0.000 0.458 90 N N 0.774 119.318 118.700 -0.259 0.000 2.188 90 N HA -0.099 4.641 4.740 0.001 0.000 0.184 90 N C 1.823 177.268 175.510 -0.109 0.000 1.018 90 N CA 0.699 53.605 53.050 -0.241 0.000 0.858 90 N CB -0.022 38.153 38.487 -0.521 0.000 0.989 90 N HN 0.158 nan 8.380 nan 0.000 0.426 91 I N 1.909 122.406 120.570 -0.123 0.000 2.315 91 I HA -0.157 4.013 4.170 0.001 0.000 0.248 91 I C 1.997 178.061 176.117 -0.089 0.000 1.117 91 I CA 0.968 62.197 61.300 -0.117 0.000 1.404 91 I CB -0.792 37.100 38.000 -0.180 0.000 1.071 91 I HN 0.090 nan 8.210 nan 0.000 0.419 92 K N 1.065 121.417 120.400 -0.080 0.000 2.103 92 K HA -0.124 4.196 4.320 0.001 0.000 0.207 92 K C 2.199 178.770 176.600 -0.048 0.000 1.048 92 K CA 1.543 57.793 56.287 -0.062 0.000 0.930 92 K CB -0.199 32.267 32.500 -0.056 0.000 0.716 92 K HN 0.285 nan 8.250 nan 0.000 0.444 93 A N 1.380 124.172 122.820 -0.046 0.000 1.933 93 A HA -0.144 4.177 4.320 0.001 0.000 0.218 93 A C 2.102 179.679 177.584 -0.011 0.000 1.175 93 A CA 1.088 53.110 52.037 -0.025 0.000 0.628 93 A CB -0.435 18.552 19.000 -0.020 0.000 0.814 93 A HN 0.217 nan 8.150 nan 0.000 0.444 94 L N -0.199 121.017 121.223 -0.012 0.000 2.093 94 L HA -0.057 4.283 4.340 0.001 0.000 0.208 94 L C 2.198 179.058 176.870 -0.018 0.000 1.085 94 L CA 1.542 56.383 54.840 0.000 0.000 0.755 94 L CB -0.383 41.681 42.059 0.007 0.000 0.904 94 L HN 0.424 nan 8.230 nan 0.000 0.435 95 I N -0.470 120.078 120.570 -0.037 0.000 2.179 95 I HA -0.300 3.870 4.170 0.001 0.000 0.242 95 I C 2.199 178.298 176.117 -0.030 0.000 1.088 95 I CA 1.646 62.921 61.300 -0.041 0.000 1.357 95 I CB -0.458 37.511 38.000 -0.052 0.000 1.051 95 I HN 0.293 nan 8.210 nan 0.000 0.409 96 D N 0.549 120.933 120.400 -0.026 0.000 2.158 96 D HA -0.225 4.415 4.640 0.001 0.000 0.197 96 D C 2.241 178.535 176.300 -0.010 0.000 0.995 96 D CA 1.465 55.454 54.000 -0.018 0.000 0.846 96 D CB -0.014 40.776 40.800 -0.017 0.000 0.941 96 D HN 0.378 nan 8.370 nan 0.000 0.456 97 Q N -0.291 119.507 119.800 -0.004 0.000 2.124 97 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 97 Q C 2.000 178.000 176.000 -0.000 0.000 0.977 97 Q CA 1.035 56.840 55.803 0.004 0.000 0.850 97 Q CB -0.046 28.702 28.738 0.017 0.000 0.901 97 Q HN 0.311 nan 8.270 nan 0.000 0.429 98 E N 0.300 120.495 120.200 -0.008 0.000 2.072 98 E HA -0.123 4.228 4.350 0.001 0.000 0.191 98 E C 2.227 178.818 176.600 -0.015 0.000 0.985 98 E CA 0.821 57.212 56.400 -0.014 0.000 0.801 98 E CB -0.277 29.406 29.700 -0.027 0.000 0.750 98 E HN 0.171 nan 8.360 nan 0.000 0.452 99 V N 1.606 121.510 119.914 -0.017 0.000 2.295 99 V HA -0.253 3.868 4.120 0.001 0.000 0.246 99 V C 2.175 178.263 176.094 -0.011 0.000 1.049 99 V CA 1.860 64.150 62.300 -0.017 0.000 1.024 99 V CB -0.421 31.391 31.823 -0.019 0.000 0.648 99 V HN 0.228 nan 8.190 nan 0.000 0.447 100 K N 0.200 120.596 120.400 -0.007 0.000 2.280 100 K HA -0.134 4.186 4.320 0.001 0.000 0.202 100 K C 1.498 178.098 176.600 -0.001 0.000 1.047 100 K CA 1.373 57.658 56.287 -0.003 0.000 0.942 100 K CB -0.258 32.242 32.500 0.000 0.000 0.739 100 K HN 0.425 nan 8.250 nan 0.000 0.457 101 N N -0.628 118.072 118.700 -0.001 0.000 2.449 101 N HA 0.017 4.758 4.740 0.001 0.000 0.191 101 N C 0.532 176.041 175.510 -0.002 0.000 1.161 101 N CA 0.705 53.756 53.050 0.001 0.000 0.863 101 N CB 1.057 39.546 38.487 0.004 0.000 0.980 101 N HN 0.331 nan 8.380 nan 0.000 0.458 102 G N -0.304 108.493 108.800 -0.005 0.000 2.201 102 G HA2 -0.209 3.751 3.960 0.001 0.000 0.212 102 G HA3 -0.209 3.751 3.960 0.001 0.000 0.212 102 G C -0.034 174.860 174.900 -0.010 0.000 0.994 102 G CA -0.501 44.596 45.100 -0.006 0.000 0.644 102 G HN 0.222 nan 8.290 nan 0.000 0.508 103 I N 3.591 124.153 120.570 -0.013 0.000 2.312 103 I HA 0.330 4.501 4.170 0.001 0.000 0.290 103 I C -1.874 174.229 176.117 -0.023 0.000 1.008 103 I CA -2.397 58.892 61.300 -0.019 0.000 1.226 103 I CB 1.746 39.731 38.000 -0.025 0.000 1.371 103 I HN -0.107 nan 8.210 nan 0.000 0.468 104 P HA 0.046 nan 4.420 nan 0.000 0.272 104 P C 0.685 177.967 177.300 -0.030 0.000 1.223 104 P CA -0.237 62.848 63.100 -0.024 0.000 0.784 104 P CB 0.897 32.583 31.700 -0.023 0.000 0.923 105 S N 1.618 117.300 115.700 -0.031 0.000 2.419 105 S HA -0.194 4.277 4.470 0.001 0.000 0.233 105 S C 1.284 175.861 174.600 -0.037 0.000 1.016 105 S CA 1.219 59.398 58.200 -0.036 0.000 0.974 105 S CB -1.253 61.926 63.200 -0.036 0.000 0.786 105 S HN 0.589 nan 8.310 nan 0.000 0.492 106 N N 1.367 120.046 118.700 -0.034 0.000 2.521 106 N HA -0.046 4.695 4.740 0.001 0.000 0.188 106 N C 0.791 176.279 175.510 -0.038 0.000 1.146 106 N CA 0.165 53.194 53.050 -0.035 0.000 0.893 106 N CB -0.426 38.042 38.487 -0.031 0.000 0.975 106 N HN 0.338 nan 8.380 nan 0.000 0.451 107 R N 0.315 120.793 120.500 -0.037 0.000 2.633 107 R HA 0.378 4.718 4.340 0.001 0.000 0.348 107 R C -0.377 175.892 176.300 -0.051 0.000 1.100 107 R CA -0.175 55.903 56.100 -0.038 0.000 1.068 107 R CB 0.374 30.658 30.300 -0.026 0.000 1.351 107 R HN 0.294 nan 8.270 nan 0.000 0.575 108 I N 1.195 121.732 120.570 -0.055 0.000 2.466 108 I HA 0.401 4.571 4.170 0.001 0.000 0.289 108 I C -0.116 175.967 176.117 -0.056 0.000 1.026 108 I CA -0.820 60.439 61.300 -0.068 0.000 1.078 108 I CB 2.321 40.282 38.000 -0.064 0.000 1.249 108 I HN -0.190 nan 8.210 nan 0.000 0.429 109 I N 6.239 126.775 120.570 -0.056 0.000 2.359 109 I HA 0.289 4.460 4.170 0.001 0.000 0.294 109 I C -0.644 175.455 176.117 -0.030 0.000 0.987 109 I CA -0.690 60.605 61.300 -0.008 0.000 1.225 109 I CB 1.816 39.843 38.000 0.045 0.000 1.366 109 I HN 0.336 nan 8.210 nan 0.000 0.466 110 L N 6.433 127.638 121.223 -0.030 0.000 2.295 110 L HA 0.858 5.199 4.340 0.001 0.000 0.285 110 L C -0.021 176.790 176.870 -0.099 0.000 1.035 110 L CA 0.303 55.089 54.840 -0.090 0.000 0.806 110 L CB 1.343 43.334 42.059 -0.114 0.000 1.214 110 L HN 0.657 nan 8.230 nan 0.000 0.426 111 G N 1.828 110.514 108.800 -0.190 0.000 2.687 111 G HA2 0.787 4.748 3.960 0.001 0.000 0.291 111 G HA3 0.787 4.748 3.960 0.001 0.000 0.291 111 G C -1.134 173.262 174.900 -0.841 0.000 1.420 111 G CA -0.222 44.713 45.100 -0.274 0.000 0.796 111 G HN 1.010 nan 8.290 nan 0.000 0.485 112 G N -1.858 106.324 108.800 -1.030 0.000 2.441 112 G HA2 0.574 4.535 3.960 0.001 0.000 0.294 112 G HA3 0.574 4.535 3.960 0.001 0.000 0.294 112 G C -2.214 172.258 174.900 -0.713 0.000 1.393 112 G CA -0.617 43.555 45.100 -1.548 0.000 0.796 112 G HN 1.177 nan 8.290 nan 0.000 0.494 113 F N 0.981 120.569 119.950 -0.605 0.000 2.482 113 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 113 F C 0.944 176.727 175.800 -0.028 0.000 1.115 113 F CA 0.869 58.782 58.000 -0.144 0.000 0.955 113 F CB 1.989 41.051 39.000 0.103 0.000 1.136 113 F HN 1.275 nan 8.300 nan 0.000 0.452 114 S N 3.301 118.594 115.700 -0.677 0.000 4.112 114 S HA -0.430 4.041 4.470 0.001 0.000 0.602 114 S C 1.661 176.089 174.600 -0.285 0.000 1.939 114 S CA 2.093 60.095 58.200 -0.329 0.000 4.230 114 S CB -1.411 61.648 63.200 -0.234 0.000 0.245 114 S HN 0.995 nan 8.310 nan 0.000 0.530 115 Q N 1.119 120.886 119.800 -0.054 0.000 2.291 115 Q HA 0.133 4.473 4.340 0.001 0.000 0.205 115 Q C 2.099 177.966 176.000 -0.221 0.000 0.970 115 Q CA 1.702 57.370 55.803 -0.226 0.000 0.876 115 Q CB -0.952 27.708 28.738 -0.131 0.000 0.935 115 Q HN 0.760 nan 8.270 nan 0.000 0.455 116 G N 0.944 109.659 108.800 -0.143 0.000 2.422 116 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 116 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 116 G C 1.344 175.968 174.900 -0.460 0.000 1.140 116 G CA 0.479 45.367 45.100 -0.353 0.000 0.775 116 G HN 0.500 nan 8.290 nan 0.000 0.545 117 G N 1.020 109.568 108.800 -0.420 0.000 2.394 117 G HA2 0.111 4.071 3.960 0.001 0.000 0.215 117 G HA3 0.111 4.071 3.960 0.001 0.000 0.215 117 G C 2.037 176.701 174.900 -0.394 0.000 1.165 117 G CA 1.375 46.237 45.100 -0.398 0.000 0.784 117 G HN 0.570 nan 8.290 nan 0.000 0.535 118 A N 0.672 123.156 122.820 -0.559 0.000 1.883 118 A HA -0.030 4.290 4.320 0.001 0.000 0.217 118 A C 2.352 179.758 177.584 -0.298 0.000 1.186 118 A CA 1.787 53.443 52.037 -0.636 0.000 0.624 118 A CB -0.541 17.642 19.000 -1.361 0.000 0.822 118 A HN 0.448 nan 8.150 nan 0.000 0.444 119 L N 0.074 121.182 121.223 -0.192 0.000 2.083 119 L HA -0.094 4.246 4.340 0.001 0.000 0.209 119 L C 2.496 179.272 176.870 -0.156 0.000 1.083 119 L CA 2.497 57.279 54.840 -0.097 0.000 0.752 119 L CB -0.677 41.317 42.059 -0.109 0.000 0.899 119 L HN 0.310 nan 8.230 nan 0.000 0.433 120 S N -0.467 115.073 115.700 -0.265 0.000 2.368 120 S HA -0.147 4.323 4.470 0.001 0.000 0.225 120 S C 1.931 176.436 174.600 -0.159 0.000 1.030 120 S CA 1.602 59.661 58.200 -0.235 0.000 0.999 120 S CB -0.443 62.585 63.200 -0.288 0.000 0.844 120 S HN 0.450 nan 8.310 nan 0.000 0.459 121 L N -0.296 120.830 121.223 -0.162 0.000 2.017 121 L HA -0.145 4.195 4.340 0.001 0.000 0.208 121 L C 2.356 179.163 176.870 -0.106 0.000 1.073 121 L CA 1.655 56.408 54.840 -0.145 0.000 0.745 121 L CB -0.604 41.348 42.059 -0.178 0.000 0.894 121 L HN 0.310 nan 8.230 nan 0.000 0.432 122 Y N 0.746 120.961 120.300 -0.141 0.000 2.165 122 Y HA -0.306 4.245 4.550 0.001 0.000 0.286 122 Y C 2.666 178.560 175.900 -0.010 0.000 1.155 122 Y CA 2.273 60.359 58.100 -0.023 0.000 1.164 122 Y CB -0.370 38.061 38.460 -0.048 0.000 0.978 122 Y HN 0.082 nan 8.280 nan 0.000 0.513 123 T N 0.279 114.847 114.554 0.024 0.000 2.737 123 T HA -0.151 4.200 4.350 0.001 0.000 0.265 123 T C 2.097 176.732 174.700 -0.109 0.000 1.038 123 T CA 1.416 63.492 62.100 -0.039 0.000 1.144 123 T CB -0.746 68.088 68.868 -0.056 0.000 0.866 123 T HN 0.471 nan 8.240 nan 0.000 0.434 124 A N 1.125 123.880 122.820 -0.107 0.000 1.930 124 A HA 0.100 4.420 4.320 0.001 0.000 0.217 124 A C 2.101 179.625 177.584 -0.101 0.000 1.175 124 A CA 1.037 53.016 52.037 -0.096 0.000 0.627 124 A CB -0.737 18.213 19.000 -0.084 0.000 0.815 124 A HN 0.489 nan 8.150 nan 0.000 0.443 125 L N 0.079 121.225 121.223 -0.127 0.000 2.610 125 L HA -0.007 4.333 4.340 0.001 0.000 0.232 125 L C 1.760 178.583 176.870 -0.078 0.000 1.149 125 L CA 1.239 56.023 54.840 -0.093 0.000 0.872 125 L CB -0.132 41.851 42.059 -0.127 0.000 0.992 125 L HN 0.643 nan 8.230 nan 0.000 0.447 126 T N -7.159 107.296 114.554 -0.165 0.000 3.058 126 T HA 0.065 4.415 4.350 0.001 0.000 0.278 126 T C 0.623 175.246 174.700 -0.127 0.000 0.974 126 T CA -0.187 61.797 62.100 -0.195 0.000 0.893 126 T CB 0.288 68.922 68.868 -0.389 0.000 1.138 126 T HN -0.019 nan 8.240 nan 0.000 0.529 127 T N 1.528 116.022 114.554 -0.100 0.000 2.928 127 T HA 0.337 4.688 4.350 0.001 0.000 0.284 127 T C 0.314 174.979 174.700 -0.059 0.000 1.008 127 T CA -0.501 61.555 62.100 -0.073 0.000 1.057 127 T CB 1.307 70.134 68.868 -0.068 0.000 1.018 127 T HN -0.007 nan 8.240 nan 0.000 0.493 128 Q N 2.280 122.051 119.800 -0.049 0.000 2.222 128 Q HA 0.170 4.511 4.340 0.001 0.000 0.206 128 Q C -0.076 175.901 176.000 -0.038 0.000 0.877 128 Q CA 0.088 55.866 55.803 -0.041 0.000 0.958 128 Q CB 0.344 29.060 28.738 -0.036 0.000 1.075 128 Q HN 0.684 nan 8.270 nan 0.000 0.483 129 Q N 1.238 121.013 119.800 -0.041 0.000 2.293 129 Q HA 0.123 4.463 4.340 0.001 0.000 0.263 129 Q C -0.182 175.794 176.000 -0.039 0.000 1.002 129 Q CA 0.219 55.998 55.803 -0.039 0.000 0.910 129 Q CB 0.860 29.572 28.738 -0.042 0.000 1.185 129 Q HN -0.041 nan 8.270 nan 0.000 0.401 130 K N 3.801 124.181 120.400 -0.034 0.000 2.379 130 K HA 0.223 4.543 4.320 0.001 0.000 0.284 130 K C -0.976 175.604 176.600 -0.034 0.000 1.044 130 K CA -0.049 56.219 56.287 -0.032 0.000 0.974 130 K CB 0.384 32.868 32.500 -0.028 0.000 0.962 130 K HN 0.523 nan 8.250 nan 0.000 0.474 131 L N 2.936 124.139 121.223 -0.033 0.000 2.303 131 L HA 0.419 4.759 4.340 0.001 0.000 0.266 131 L C 0.933 177.786 176.870 -0.029 0.000 1.011 131 L CA -0.672 54.147 54.840 -0.034 0.000 0.818 131 L CB 1.804 43.842 42.059 -0.036 0.000 1.326 131 L HN 0.781 nan 8.230 nan 0.000 0.435 132 A N 0.758 123.557 122.820 -0.035 0.000 2.067 132 A HA 0.506 4.827 4.320 0.001 0.000 0.217 132 A C 0.800 178.361 177.584 -0.039 0.000 1.156 132 A CA 1.025 53.034 52.037 -0.047 0.000 0.683 132 A CB -0.246 18.716 19.000 -0.064 0.000 0.808 132 A HN 0.890 nan 8.150 nan 0.000 0.455 133 G N -2.889 105.921 108.800 0.016 0.000 2.325 133 G HA2 0.446 4.407 3.960 0.001 0.000 0.297 133 G HA3 0.446 4.407 3.960 0.001 0.000 0.297 133 G C -1.738 173.272 174.900 0.183 0.000 1.448 133 G CA -0.057 45.118 45.100 0.125 0.000 0.838 133 G HN 0.569 nan 8.290 nan 0.000 0.579 134 V N -0.177 119.903 119.914 0.277 0.000 2.709 134 V HA 0.773 4.893 4.120 0.001 0.000 0.308 134 V C -0.231 175.916 176.094 0.088 0.000 1.062 134 V CA -0.566 61.811 62.300 0.128 0.000 0.901 134 V CB 2.103 33.932 31.823 0.010 0.000 1.003 134 V HN 1.006 nan 8.190 nan 0.000 0.425 135 T N 3.668 118.250 114.554 0.047 0.000 2.809 135 T HA 0.693 5.044 4.350 0.001 0.000 0.296 135 T C -0.318 174.361 174.700 -0.035 0.000 1.015 135 T CA -0.088 61.995 62.100 -0.029 0.000 0.954 135 T CB 0.602 69.553 68.868 0.139 0.000 0.950 135 T HN 0.998 nan 8.240 nan 0.000 0.450 136 A N 6.585 129.369 122.820 -0.060 0.000 2.277 136 A HA 0.715 5.035 4.320 0.001 0.000 0.318 136 A C -0.530 177.055 177.584 0.001 0.000 1.339 136 A CA -0.626 51.368 52.037 -0.072 0.000 0.875 136 A CB 0.300 19.251 19.000 -0.082 0.000 1.158 136 A HN 0.835 nan 8.150 nan 0.000 0.514 137 L N 1.879 123.103 121.223 0.002 0.000 2.296 137 L HA 0.386 4.727 4.340 0.001 0.000 0.286 137 L C 0.370 177.195 176.870 -0.076 0.000 1.023 137 L CA -0.685 54.205 54.840 0.083 0.000 0.812 137 L CB 1.521 43.743 42.059 0.271 0.000 1.223 137 L HN 0.814 nan 8.230 nan 0.000 0.421 138 S N 1.160 116.765 115.700 -0.159 0.000 3.447 138 S HA -0.170 4.300 4.470 0.001 0.000 0.371 138 S C 0.062 174.559 174.600 -0.172 0.000 0.951 138 S CA 0.768 58.666 58.200 -0.503 0.000 1.269 138 S CB -1.303 61.605 63.200 -0.486 0.000 0.919 138 S HN 0.907 nan 8.310 nan 0.000 0.516 139 C N -1.401 117.974 119.300 0.124 0.000 3.274 139 C HA 1.049 5.510 4.460 0.001 0.000 0.371 139 C C -0.764 174.521 174.990 0.491 0.000 2.432 139 C CA -0.632 58.512 59.018 0.209 0.000 1.291 139 C CB 0.296 27.896 27.740 -0.233 0.000 2.851 139 C HN 1.118 nan 8.230 nan 0.000 0.456 140 W N -0.734 120.648 121.300 0.136 0.000 3.025 140 W HA 0.692 5.353 4.660 0.001 0.000 0.343 140 W C -1.873 174.657 176.519 0.019 0.000 1.246 140 W CA -1.176 56.220 57.345 0.084 0.000 1.178 140 W CB 0.564 30.055 29.460 0.051 0.000 1.463 140 W HN 0.701 nan 8.180 nan 0.000 0.578 141 L N 4.065 125.354 121.223 0.111 0.000 2.260 141 L HA 0.593 4.933 4.340 0.001 0.000 0.289 141 L C -2.383 174.596 176.870 0.182 0.000 1.057 141 L CA -2.305 52.523 54.840 -0.021 0.000 0.811 141 L CB 0.221 42.216 42.059 -0.107 0.000 1.184 141 L HN 0.179 nan 8.230 nan 0.000 0.429 142 P HA 0.228 nan 4.420 nan 0.000 0.272 142 P C -0.287 177.178 177.300 0.275 0.000 1.223 142 P CA -0.274 62.981 63.100 0.258 0.000 0.784 142 P CB 0.436 32.129 31.700 -0.012 0.000 0.923 143 L N -0.680 120.656 121.223 0.189 0.000 3.660 143 L HA -0.280 4.061 4.340 0.001 0.000 0.440 143 L C 1.774 178.845 176.870 0.336 0.000 1.262 143 L CA 0.214 55.162 54.840 0.181 0.000 0.837 143 L CB -1.199 40.926 42.059 0.110 0.000 1.689 143 L HN 0.582 nan 8.230 nan 0.000 0.890 144 R N 1.465 122.125 120.500 0.266 0.000 2.096 144 R HA -0.126 4.214 4.340 0.001 0.000 0.235 144 R C 2.067 178.528 176.300 0.268 0.000 1.127 144 R CA 1.681 57.950 56.100 0.282 0.000 0.968 144 R CB 0.052 30.420 30.300 0.113 0.000 0.861 144 R HN 0.600 nan 8.270 nan 0.000 0.440 145 A N 0.532 123.438 122.820 0.144 0.000 2.172 145 A HA -0.095 4.226 4.320 0.001 0.000 0.216 145 A C 1.969 179.596 177.584 0.071 0.000 1.154 145 A CA 1.432 53.523 52.037 0.089 0.000 0.701 145 A CB -0.346 18.679 19.000 0.040 0.000 0.789 145 A HN 0.586 nan 8.150 nan 0.000 0.465 146 S N -1.416 114.315 115.700 0.052 0.000 2.527 146 S HA 0.215 4.686 4.470 0.001 0.000 0.222 146 S C 0.340 174.804 174.600 -0.227 0.000 0.985 146 S CA -0.354 57.788 58.200 -0.097 0.000 0.921 146 S CB -0.478 62.620 63.200 -0.169 0.000 0.772 146 S HN 0.239 nan 8.310 nan 0.000 0.529 147 F N 2.905 122.858 119.950 0.005 0.000 2.380 147 F HA 0.504 5.031 4.527 0.001 0.000 0.325 147 F C -1.910 173.878 175.800 -0.020 0.000 1.136 147 F CA -2.329 55.661 58.000 -0.017 0.000 1.171 147 F CB -0.008 38.979 39.000 -0.022 0.000 1.230 147 F HN -0.020 nan 8.300 nan 0.000 0.554 148 P HA -0.030 nan 4.420 nan 0.000 0.267 148 P C -0.344 177.002 177.300 0.077 0.000 1.201 148 P CA 0.150 63.298 63.100 0.080 0.000 0.775 148 P CB 0.446 32.186 31.700 0.066 0.000 0.854 149 Q N -0.035 119.790 119.800 0.042 0.000 2.482 149 Q HA 0.133 4.473 4.340 0.001 0.000 0.209 149 Q C 1.052 177.065 176.000 0.021 0.000 0.961 149 Q CA 0.461 56.282 55.803 0.031 0.000 0.945 149 Q CB 0.111 28.860 28.738 0.019 0.000 1.012 149 Q HN 0.669 nan 8.270 nan 0.000 0.515 150 G N 0.504 109.317 108.800 0.021 0.000 3.247 150 G HA2 0.398 4.358 3.960 0.001 0.000 0.226 150 G HA3 0.398 4.358 3.960 0.001 0.000 0.226 150 G C -2.816 172.093 174.900 0.016 0.000 1.220 150 G CA -1.019 44.088 45.100 0.012 0.000 0.875 150 G HN -0.138 nan 8.290 nan 0.000 0.606 151 P HA 0.174 nan 4.420 nan 0.000 0.269 151 P C 0.719 178.029 177.300 0.017 0.000 1.215 151 P CA -0.073 63.031 63.100 0.007 0.000 0.780 151 P CB 0.991 32.691 31.700 0.001 0.000 0.898 152 I N -1.330 119.252 120.570 0.019 0.000 3.030 152 I HA 0.245 4.415 4.170 0.001 0.000 0.270 152 I C 1.219 177.341 176.117 0.008 0.000 1.211 152 I CA 0.392 61.712 61.300 0.033 0.000 1.479 152 I CB -0.978 37.055 38.000 0.055 0.000 1.105 152 I HN 0.532 nan 8.210 nan 0.000 0.447 153 G N 1.061 109.860 108.800 -0.001 0.000 2.645 153 G HA2 0.181 4.142 3.960 0.001 0.000 0.246 153 G HA3 0.181 4.142 3.960 0.001 0.000 0.246 153 G C 0.425 175.317 174.900 -0.013 0.000 1.322 153 G CA -0.086 45.009 45.100 -0.008 0.000 0.898 153 G HN 1.605 nan 8.290 nan 0.000 0.573 154 G N -2.142 106.648 108.800 -0.017 0.000 2.645 154 G HA2 0.281 4.241 3.960 0.001 0.000 0.239 154 G HA3 0.281 4.241 3.960 0.001 0.000 0.239 154 G C 1.412 176.298 174.900 -0.023 0.000 1.331 154 G CA 1.988 47.075 45.100 -0.022 0.000 0.890 154 G HN 2.503 nan 8.290 nan 0.000 0.572 155 A N -0.923 121.881 122.820 -0.027 0.000 2.015 155 A HA 0.105 4.425 4.320 0.001 0.000 0.219 155 A C 1.748 179.317 177.584 -0.025 0.000 1.163 155 A CA 2.102 54.124 52.037 -0.026 0.000 0.646 155 A CB -0.205 18.778 19.000 -0.030 0.000 0.806 155 A HN 0.672 nan 8.150 nan 0.000 0.448 156 N N -0.262 118.421 118.700 -0.028 0.000 2.321 156 N HA 0.032 4.772 4.740 0.001 0.000 0.242 156 N C 1.225 176.722 175.510 -0.022 0.000 1.141 156 N CA 0.256 53.290 53.050 -0.027 0.000 0.864 156 N CB 0.144 38.610 38.487 -0.035 0.000 1.100 156 N HN 0.733 nan 8.380 nan 0.000 0.510 157 R N -0.264 120.225 120.500 -0.019 0.000 2.193 157 R HA -0.012 4.328 4.340 0.001 0.000 0.229 157 R C -0.438 175.855 176.300 -0.011 0.000 1.110 157 R CA 1.152 57.243 56.100 -0.015 0.000 0.988 157 R CB -0.001 30.292 30.300 -0.012 0.000 0.871 157 R HN -0.090 nan 8.270 nan 0.000 0.458 158 D N 0.742 121.137 120.400 -0.008 0.000 2.593 158 D HA 0.192 4.833 4.640 0.001 0.000 0.241 158 D C -0.006 176.297 176.300 0.004 0.000 1.257 158 D CA -0.322 53.677 54.000 -0.002 0.000 0.828 158 D CB 0.301 41.099 40.800 -0.003 0.000 1.049 158 D HN 0.225 nan 8.370 nan 0.000 0.490 159 I N 0.867 121.440 120.570 0.004 0.000 2.696 159 I HA 0.004 4.174 4.170 0.001 0.000 0.284 159 I C 0.164 176.313 176.117 0.053 0.000 1.129 159 I CA 0.131 61.442 61.300 0.018 0.000 1.410 159 I CB 0.797 38.802 38.000 0.009 0.000 1.399 159 I HN -0.228 nan 8.210 nan 0.000 0.579 160 S N 7.276 123.031 115.700 0.090 0.000 2.545 160 S HA 0.533 5.003 4.470 0.001 0.000 0.275 160 S C -0.342 174.455 174.600 0.328 0.000 1.299 160 S CA -0.354 57.962 58.200 0.193 0.000 1.048 160 S CB 0.516 63.812 63.200 0.161 0.000 0.938 160 S HN 0.366 nan 8.310 nan 0.000 0.496 161 I N 3.294 124.020 120.570 0.259 0.000 2.499 161 I HA 0.345 4.516 4.170 0.001 0.000 0.288 161 I C -1.198 174.865 176.117 -0.090 0.000 1.048 161 I CA -0.804 60.556 61.300 0.100 0.000 1.062 161 I CB 1.857 39.869 38.000 0.019 0.000 1.238 161 I HN 0.356 nan 8.210 nan 0.000 0.426 162 L N 6.432 127.359 121.223 -0.493 0.000 2.280 162 L HA 0.490 4.831 4.340 0.001 0.000 0.287 162 L C -0.489 176.269 176.870 -0.186 0.000 1.023 162 L CA -0.011 54.536 54.840 -0.489 0.000 0.819 162 L CB 1.392 42.804 42.059 -1.079 0.000 1.212 162 L HN 0.619 nan 8.230 nan 0.000 0.420 163 Q N 4.034 123.852 119.800 0.029 0.000 2.293 163 Q HA 0.591 4.931 4.340 0.001 0.000 0.261 163 Q C -1.550 174.643 176.000 0.321 0.000 0.960 163 Q CA -0.308 55.598 55.803 0.171 0.000 0.882 163 Q CB 1.433 30.299 28.738 0.213 0.000 1.275 163 Q HN 0.833 nan 8.270 nan 0.000 0.445 164 C N 3.210 122.682 119.300 0.286 0.000 2.507 164 C HA 0.694 5.154 4.460 0.001 0.000 0.319 164 C C -0.821 174.378 174.990 0.349 0.000 1.208 164 C CA -0.509 58.698 59.018 0.316 0.000 1.619 164 C CB 0.726 28.629 27.740 0.273 0.000 2.230 164 C HN 0.991 nan 8.230 nan 0.000 0.492 165 H N -0.676 118.555 119.070 0.269 0.000 2.996 165 H HA 0.547 5.103 4.556 0.000 0.000 0.368 165 H C 0.073 175.552 175.328 0.252 0.000 1.185 165 H CA 0.182 56.389 56.048 0.264 0.000 1.160 165 H CB 1.487 31.430 29.762 0.301 0.000 1.820 165 H HN 0.898 nan 8.280 nan 0.000 0.547 166 G N 0.582 109.601 108.800 0.365 0.000 2.395 166 G HA2 0.124 4.084 3.960 0.001 0.000 0.283 166 G HA3 0.124 4.084 3.960 0.001 0.000 0.283 166 G C 0.278 175.360 174.900 0.303 0.000 1.178 166 G CA -0.223 45.067 45.100 0.318 0.000 0.837 166 G HN 0.821 nan 8.290 nan 0.000 0.518 167 D N -0.565 119.940 120.400 0.176 0.000 2.349 167 D HA -0.068 4.572 4.640 0.001 0.000 0.224 167 D C 1.140 177.500 176.300 0.099 0.000 1.029 167 D CA -0.151 53.916 54.000 0.111 0.000 0.879 167 D CB 0.016 40.848 40.800 0.053 0.000 0.906 167 D HN 0.169 nan 8.370 nan 0.000 0.528 168 C N 1.035 120.408 119.300 0.121 0.000 2.859 168 C HA 0.207 4.667 4.460 0.001 0.000 0.256 168 C C -0.187 174.872 174.990 0.115 0.000 1.660 168 C CA -0.789 58.284 59.018 0.093 0.000 1.755 168 C CB -1.529 26.257 27.740 0.076 0.000 3.127 168 C HN 0.116 nan 8.230 nan 0.000 0.494 169 D N 1.952 122.446 120.400 0.156 0.000 2.325 169 D HA 0.224 4.864 4.640 0.001 0.000 0.251 169 D C -1.333 175.024 176.300 0.095 0.000 1.196 169 D CA -1.207 52.906 54.000 0.188 0.000 0.866 169 D CB 1.685 42.671 40.800 0.310 0.000 1.101 169 D HN 0.296 nan 8.370 nan 0.000 0.476 170 P HA 0.090 nan 4.420 nan 0.000 0.251 170 P C 1.338 178.612 177.300 -0.044 0.000 1.223 170 P CA 0.100 63.204 63.100 0.007 0.000 0.796 170 P CB 0.987 32.699 31.700 0.021 0.000 1.068 171 L N -0.955 120.220 121.223 -0.079 0.000 2.356 171 L HA 0.167 4.507 4.340 0.001 0.000 0.193 171 L C 0.579 177.347 176.870 -0.170 0.000 1.087 171 L CA 0.543 55.274 54.840 -0.182 0.000 0.817 171 L CB 0.168 41.969 42.059 -0.429 0.000 1.035 171 L HN -0.353 nan 8.230 nan 0.000 0.482 172 V N 1.866 121.720 119.914 -0.100 0.000 2.294 172 V HA 0.275 4.396 4.120 0.001 0.000 0.272 172 V C -2.282 173.785 176.094 -0.045 0.000 1.027 172 V CA -1.726 60.577 62.300 0.005 0.000 0.823 172 V CB 0.646 32.665 31.823 0.326 0.000 1.030 172 V HN 0.028 nan 8.190 nan 0.000 0.457 173 P HA 0.022 nan 4.420 nan 0.000 0.266 173 P C 0.877 177.939 177.300 -0.397 0.000 1.195 173 P CA -0.195 62.612 63.100 -0.487 0.000 0.768 173 P CB 0.822 32.039 31.700 -0.804 0.000 0.838 174 L N 3.857 124.915 121.223 -0.275 0.000 2.129 174 L HA -0.199 4.141 4.340 0.001 0.000 0.212 174 L C 2.135 178.847 176.870 -0.262 0.000 1.087 174 L CA 1.859 56.452 54.840 -0.412 0.000 0.757 174 L CB -0.987 41.006 42.059 -0.111 0.000 0.896 174 L HN 0.399 nan 8.230 nan 0.000 0.434 175 M N -1.865 117.649 119.600 -0.142 0.000 2.144 175 M HA -0.285 4.195 4.480 0.001 0.000 0.260 175 M C 2.023 178.432 176.300 0.182 0.000 1.067 175 M CA 1.912 57.222 55.300 0.018 0.000 1.095 175 M CB -0.240 32.391 32.600 0.053 0.000 1.365 175 M HN 0.267 nan 8.290 nan 0.000 0.406 176 F N 0.264 120.180 119.950 -0.057 0.000 2.134 176 F HA -0.024 4.504 4.527 0.002 0.000 0.299 176 F C 2.667 178.481 175.800 0.024 0.000 1.097 176 F CA 1.150 59.166 58.000 0.027 0.000 1.264 176 F CB -2.023 37.061 39.000 0.141 0.000 1.001 176 F HN 0.246 nan 8.300 nan 0.000 0.479 177 G N -0.731 108.146 108.800 0.128 0.000 2.421 177 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 177 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 177 G C 1.960 176.715 174.900 -0.242 0.000 1.171 177 G CA 1.121 46.294 45.100 0.122 0.000 0.775 177 G HN 0.356 nan 8.290 nan 0.000 0.543 178 S N 0.864 116.457 115.700 -0.179 0.000 2.359 178 S HA -0.149 4.321 4.470 0.001 0.000 0.224 178 S C 2.338 176.807 174.600 -0.218 0.000 1.035 178 S CA 1.642 59.664 58.200 -0.297 0.000 1.018 178 S CB -0.339 62.844 63.200 -0.029 0.000 0.876 178 S HN 0.490 nan 8.310 nan 0.000 0.448 179 L N 0.555 121.734 121.223 -0.074 0.000 2.141 179 L HA 0.053 4.393 4.340 0.001 0.000 0.209 179 L C 2.088 178.910 176.870 -0.079 0.000 1.094 179 L CA 1.669 56.480 54.840 -0.048 0.000 0.763 179 L CB -1.826 40.238 42.059 0.009 0.000 0.908 179 L HN 0.026 nan 8.230 nan 0.000 0.437 180 T N -0.063 114.445 114.554 -0.075 0.000 2.737 180 T HA -0.175 4.175 4.350 0.001 0.000 0.265 180 T C 2.065 176.666 174.700 -0.166 0.000 1.038 180 T CA 1.801 63.847 62.100 -0.090 0.000 1.144 180 T CB -0.479 68.378 68.868 -0.019 0.000 0.866 180 T HN 0.299 nan 8.240 nan 0.000 0.434 181 V N 1.390 121.132 119.914 -0.286 0.000 2.332 181 V HA -0.195 3.925 4.120 0.001 0.000 0.248 181 V C 2.379 178.359 176.094 -0.190 0.000 1.055 181 V CA 2.532 64.654 62.300 -0.296 0.000 1.038 181 V CB -0.493 31.003 31.823 -0.545 0.000 0.651 181 V HN 0.584 nan 8.190 nan 0.000 0.450 182 E N -0.032 120.064 120.200 -0.173 0.000 2.058 182 E HA -0.344 4.007 4.350 0.001 0.000 0.194 182 E C 2.224 178.775 176.600 -0.082 0.000 0.997 182 E CA 1.938 58.277 56.400 -0.102 0.000 0.801 182 E CB -0.212 29.442 29.700 -0.078 0.000 0.746 182 E HN 0.612 nan 8.360 nan 0.000 0.450 183 K N 0.648 120.994 120.400 -0.091 0.000 2.057 183 K HA -0.080 4.241 4.320 0.001 0.000 0.206 183 K C 2.086 178.623 176.600 -0.105 0.000 1.050 183 K CA 1.123 57.358 56.287 -0.086 0.000 0.935 183 K CB -0.332 32.113 32.500 -0.092 0.000 0.715 183 K HN 0.197 nan 8.250 nan 0.000 0.439 184 L N 0.387 121.535 121.223 -0.125 0.000 2.131 184 L HA -0.128 4.212 4.340 0.001 0.000 0.210 184 L C 2.181 179.004 176.870 -0.078 0.000 1.092 184 L CA 1.302 56.070 54.840 -0.120 0.000 0.759 184 L CB -0.309 41.679 42.059 -0.117 0.000 0.903 184 L HN 0.152 nan 8.230 nan 0.000 0.435 185 K N -0.488 119.873 120.400 -0.065 0.000 2.365 185 K HA -0.100 4.220 4.320 0.001 0.000 0.199 185 K C 2.032 178.613 176.600 -0.031 0.000 1.045 185 K CA 1.617 57.881 56.287 -0.039 0.000 0.962 185 K CB -0.041 32.439 32.500 -0.034 0.000 0.759 185 K HN 0.481 nan 8.250 nan 0.000 0.469 186 T N -1.576 112.956 114.554 -0.037 0.000 3.044 186 T HA 0.083 4.433 4.350 0.001 0.000 0.255 186 T C 1.868 176.553 174.700 -0.024 0.000 1.073 186 T CA 0.149 62.234 62.100 -0.024 0.000 1.125 186 T CB -0.093 68.764 68.868 -0.018 0.000 0.908 186 T HN 0.016 nan 8.240 nan 0.000 0.480 187 L N 0.319 121.517 121.223 -0.042 0.000 2.072 187 L HA 0.240 4.581 4.340 0.001 0.000 0.205 187 L C 1.236 178.088 176.870 -0.031 0.000 1.079 187 L CA 0.516 55.333 54.840 -0.039 0.000 0.752 187 L CB -0.129 41.873 42.059 -0.095 0.000 0.906 187 L HN 0.193 nan 8.230 nan 0.000 0.436 188 V N -1.224 118.669 119.914 -0.036 0.000 3.164 188 V HA 0.245 4.366 4.120 0.001 0.000 0.313 188 V C -0.457 175.629 176.094 -0.014 0.000 1.188 188 V CA -0.985 61.300 62.300 -0.025 0.000 1.058 188 V CB 2.194 33.993 31.823 -0.040 0.000 1.110 188 V HN 0.155 nan 8.190 nan 0.000 0.453 189 N N 3.203 121.900 118.700 -0.005 0.000 2.438 189 N HA 0.140 4.880 4.740 0.001 0.000 0.267 189 N C -1.651 173.863 175.510 0.006 0.000 1.222 189 N CA -1.234 51.817 53.050 0.001 0.000 0.930 189 N CB 1.456 39.946 38.487 0.004 0.000 1.083 189 N HN 0.350 nan 8.380 nan 0.000 0.476 190 P HA -0.011 nan 4.420 nan 0.000 0.233 190 P C 0.685 177.998 177.300 0.022 0.000 1.167 190 P CA 0.402 63.507 63.100 0.009 0.000 0.770 190 P CB 0.164 31.866 31.700 0.003 0.000 0.837 191 A N 0.954 123.788 122.820 0.023 0.000 2.070 191 A HA -0.132 4.189 4.320 0.001 0.000 0.220 191 A C 1.697 179.309 177.584 0.046 0.000 1.159 191 A CA 1.294 53.349 52.037 0.031 0.000 0.656 191 A CB -0.838 18.177 19.000 0.024 0.000 0.800 191 A HN 0.193 nan 8.150 nan 0.000 0.453 192 N N -0.526 118.205 118.700 0.051 0.000 2.234 192 N HA 0.204 4.944 4.740 0.001 0.000 0.227 192 N C -0.856 174.715 175.510 0.102 0.000 1.151 192 N CA 0.159 53.257 53.050 0.081 0.000 0.865 192 N CB 1.280 39.809 38.487 0.070 0.000 1.066 192 N HN 0.160 nan 8.380 nan 0.000 0.515 193 V N 1.176 121.134 119.914 0.073 0.000 2.384 193 V HA 0.407 4.527 4.120 0.001 0.000 0.287 193 V C 0.057 176.198 176.094 0.077 0.000 1.020 193 V CA -0.236 62.101 62.300 0.062 0.000 0.850 193 V CB 1.777 33.613 31.823 0.022 0.000 0.987 193 V HN -0.011 nan 8.190 nan 0.000 0.436 194 T N 5.564 120.170 114.554 0.086 0.000 2.861 194 T HA 0.565 4.915 4.350 0.001 0.000 0.287 194 T C -1.103 173.701 174.700 0.173 0.000 1.003 194 T CA -0.285 61.881 62.100 0.111 0.000 0.977 194 T CB 1.423 70.351 68.868 0.100 0.000 0.996 194 T HN 0.388 nan 8.240 nan 0.000 0.448 195 F N 3.383 123.332 119.950 -0.001 0.000 2.444 195 F HA 0.620 5.147 4.527 0.000 0.000 0.342 195 F C -0.363 175.429 175.800 -0.012 0.000 1.121 195 F CA -1.391 56.612 58.000 0.004 0.000 0.997 195 F CB 0.950 39.956 39.000 0.011 0.000 1.130 195 F HN 0.346 nan 8.300 nan 0.000 0.454 196 K N 3.806 124.057 120.400 -0.248 0.000 2.324 196 K HA 0.604 4.924 4.320 0.001 0.000 0.253 196 K C -0.785 175.398 176.600 -0.696 0.000 0.932 196 K CA -0.853 55.175 56.287 -0.431 0.000 0.799 196 K CB 2.286 34.656 32.500 -0.218 0.000 1.154 196 K HN 0.709 nan 8.250 nan 0.000 0.425 197 T N -1.269 112.800 114.554 -0.809 0.000 2.916 197 T HA 0.548 4.899 4.350 0.001 0.000 0.292 197 T C -1.025 173.189 174.700 -0.810 0.000 1.055 197 T CA -0.780 60.945 62.100 -0.625 0.000 1.009 197 T CB 0.701 69.306 68.868 -0.437 0.000 1.118 197 T HN 0.379 nan 8.240 nan 0.000 0.497 198 Y N 0.058 120.329 120.300 -0.048 0.000 2.338 198 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 198 Y C 0.430 176.331 175.900 0.002 0.000 0.968 198 Y CA -0.997 57.092 58.100 -0.017 0.000 1.123 198 Y CB 1.645 40.106 38.460 0.001 0.000 1.165 198 Y HN 0.674 nan 8.280 nan 0.000 0.452 199 E N 1.628 121.876 120.200 0.080 0.000 2.316 199 E HA 0.359 4.710 4.350 0.001 0.000 0.275 199 E C 0.756 177.402 176.600 0.076 0.000 1.029 199 E CA 0.655 57.087 56.400 0.054 0.000 0.871 199 E CB 0.880 30.592 29.700 0.020 0.000 1.022 199 E HN 0.996 nan 8.360 nan 0.000 0.418 200 G N 3.372 112.213 108.800 0.068 0.000 2.205 200 G HA2 -0.344 3.617 3.960 0.001 0.000 0.261 200 G HA3 -0.344 3.617 3.960 0.001 0.000 0.261 200 G C 0.313 175.258 174.900 0.074 0.000 0.980 200 G CA 0.221 45.357 45.100 0.061 0.000 0.632 200 G HN 0.526 nan 8.290 nan 0.000 0.533 201 M N 1.349 121.013 119.600 0.107 0.000 2.185 201 M HA 0.655 5.136 4.480 0.001 0.000 0.357 201 M C 1.105 177.483 176.300 0.130 0.000 1.260 201 M CA -0.074 55.291 55.300 0.107 0.000 1.124 201 M CB 0.463 33.141 32.600 0.130 0.000 1.600 201 M HN 0.351 nan 8.290 nan 0.000 0.467 202 M N 1.566 121.238 119.600 0.121 0.000 2.312 202 M HA 0.174 4.655 4.480 0.001 0.000 0.214 202 M C -0.015 176.424 176.300 0.233 0.000 0.803 202 M CA -0.350 55.046 55.300 0.160 0.000 1.831 202 M CB -0.054 32.622 32.600 0.128 0.000 1.114 202 M HN 0.561 nan 8.290 nan 0.000 0.892 203 H N 1.064 120.234 119.070 0.168 0.000 3.092 203 H HA 0.311 4.868 4.556 0.001 0.000 0.263 203 H C -1.002 174.565 175.328 0.399 0.000 1.611 203 H CA -0.119 56.096 56.048 0.278 0.000 1.457 203 H CB -0.216 29.692 29.762 0.244 0.000 1.731 203 H HN 0.520 nan 8.280 nan 0.000 0.532 204 S N 1.267 117.094 115.700 0.212 0.000 2.694 204 S HA 0.469 4.939 4.470 0.001 0.000 0.273 204 S C -0.551 174.057 174.600 0.014 0.000 1.180 204 S CA -0.502 57.682 58.200 -0.027 0.000 0.864 204 S CB 0.589 63.742 63.200 -0.079 0.000 1.198 204 S HN 0.497 nan 8.310 nan 0.000 0.499 205 S N -0.373 115.225 115.700 -0.169 0.000 2.745 205 S HA 0.920 5.390 4.470 0.001 0.000 0.292 205 S C 0.267 174.752 174.600 -0.191 0.000 1.127 205 S CA -0.221 57.905 58.200 -0.123 0.000 1.007 205 S CB 0.477 63.607 63.200 -0.117 0.000 1.165 205 S HN 2.210 nan 8.310 nan 0.000 0.544 206 C N -1.388 117.766 119.300 -0.244 0.000 3.288 206 C HA 0.573 5.033 4.460 0.001 0.000 0.318 206 C C 1.204 176.062 174.990 -0.221 0.000 1.356 206 C CA -0.502 58.388 59.018 -0.214 0.000 1.359 206 C CB 0.642 28.280 27.740 -0.169 0.000 1.688 206 C HN 1.084 nan 8.230 nan 0.000 0.467 207 Q N 0.318 120.023 119.800 -0.158 0.000 2.061 207 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 207 Q C 2.039 177.974 176.000 -0.109 0.000 0.984 207 Q CA 2.736 58.460 55.803 -0.132 0.000 0.846 207 Q CB -0.110 28.574 28.738 -0.091 0.000 0.902 207 Q HN 0.842 nan 8.270 nan 0.000 0.421 208 Q N 0.802 120.557 119.800 -0.074 0.000 2.084 208 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 208 Q C 1.654 177.636 176.000 -0.031 0.000 0.978 208 Q CA 2.088 57.897 55.803 0.009 0.000 0.844 208 Q CB -0.194 28.629 28.738 0.142 0.000 0.898 208 Q HN 0.520 nan 8.270 nan 0.000 0.426 209 E N -1.025 118.958 120.200 -0.362 0.000 2.058 209 E HA -0.212 4.138 4.350 0.001 0.000 0.194 209 E C 1.662 178.149 176.600 -0.189 0.000 0.997 209 E CA 1.511 57.608 56.400 -0.505 0.000 0.801 209 E CB -0.024 29.130 29.700 -0.910 0.000 0.746 209 E HN 0.344 nan 8.360 nan 0.000 0.450 210 M N -0.053 119.434 119.600 -0.189 0.000 2.159 210 M HA -0.150 4.330 4.480 0.001 0.000 0.263 210 M C 2.273 178.529 176.300 -0.075 0.000 1.063 210 M CA 1.175 56.377 55.300 -0.163 0.000 1.110 210 M CB -0.845 31.618 32.600 -0.227 0.000 1.374 210 M HN 0.276 nan 8.290 nan 0.000 0.411 211 M N 1.089 120.663 119.600 -0.043 0.000 2.175 211 M HA -0.135 4.345 4.480 0.001 0.000 0.264 211 M C 1.289 177.628 176.300 0.065 0.000 1.063 211 M CA 1.761 57.068 55.300 0.012 0.000 1.119 211 M CB -0.690 31.921 32.600 0.017 0.000 1.377 211 M HN 0.114 nan 8.290 nan 0.000 0.415 212 D N -0.615 119.840 120.400 0.091 0.000 2.117 212 D HA -0.125 4.515 4.640 0.001 0.000 0.197 212 D C 2.158 178.556 176.300 0.163 0.000 0.987 212 D CA 1.441 55.525 54.000 0.140 0.000 0.829 212 D CB -0.458 40.457 40.800 0.191 0.000 0.961 212 D HN 0.278 nan 8.370 nan 0.000 0.460 213 V N 1.318 121.310 119.914 0.130 0.000 2.287 213 V HA -0.253 3.867 4.120 0.001 0.000 0.248 213 V C 2.511 178.762 176.094 0.262 0.000 1.053 213 V CA 1.664 64.081 62.300 0.194 0.000 1.027 213 V CB -0.461 31.444 31.823 0.137 0.000 0.646 213 V HN 0.193 nan 8.190 nan 0.000 0.447 214 K N -0.428 120.077 120.400 0.175 0.000 2.032 214 K HA -0.245 4.075 4.320 0.001 0.000 0.209 214 K C 2.284 178.990 176.600 0.177 0.000 1.048 214 K CA 1.644 58.035 56.287 0.173 0.000 0.927 214 K CB -0.122 32.431 32.500 0.089 0.000 0.712 214 K HN 0.410 nan 8.250 nan 0.000 0.441 215 Q N -0.209 119.690 119.800 0.165 0.000 2.124 215 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 215 Q C 1.984 178.099 176.000 0.192 0.000 0.977 215 Q CA 1.302 57.196 55.803 0.152 0.000 0.850 215 Q CB -0.419 28.399 28.738 0.133 0.000 0.901 215 Q HN 0.374 nan 8.270 nan 0.000 0.429 216 F N 1.169 121.174 119.950 0.092 0.000 2.075 216 F HA -0.166 4.362 4.527 0.001 0.000 0.297 216 F C 2.110 177.965 175.800 0.091 0.000 1.113 216 F CA 1.060 59.114 58.000 0.090 0.000 1.218 216 F CB -0.241 38.821 39.000 0.103 0.000 0.984 216 F HN -0.064 nan 8.300 nan 0.000 0.472 217 I N 0.319 121.022 120.570 0.221 0.000 2.163 217 I HA -0.321 3.850 4.170 0.001 0.000 0.243 217 I C 1.961 178.088 176.117 0.017 0.000 1.085 217 I CA 1.697 63.060 61.300 0.105 0.000 1.347 217 I CB -0.539 37.609 38.000 0.246 0.000 1.044 217 I HN 0.117 nan 8.210 nan 0.000 0.408 218 D N 0.506 120.950 120.400 0.073 0.000 2.144 218 D HA -0.187 4.453 4.640 0.001 0.000 0.200 218 D C 2.077 178.396 176.300 0.031 0.000 0.978 218 D CA 1.052 55.093 54.000 0.067 0.000 0.833 218 D CB -0.198 40.656 40.800 0.090 0.000 0.961 218 D HN 0.242 nan 8.370 nan 0.000 0.470 219 K N 0.332 120.727 120.400 -0.008 0.000 2.097 219 K HA -0.025 4.295 4.320 0.001 0.000 0.205 219 K C 1.972 178.521 176.600 -0.086 0.000 1.050 219 K CA 0.619 56.885 56.287 -0.036 0.000 0.938 219 K CB -0.016 32.463 32.500 -0.035 0.000 0.718 219 K HN 0.115 nan 8.250 nan 0.000 0.442 220 L N 0.591 121.708 121.223 -0.176 0.000 2.418 220 L HA 0.039 4.379 4.340 0.001 0.000 0.218 220 L C 0.626 177.436 176.870 -0.101 0.000 1.125 220 L CA 0.345 55.068 54.840 -0.195 0.000 0.835 220 L CB 0.255 42.086 42.059 -0.381 0.000 0.953 220 L HN 0.127 nan 8.230 nan 0.000 0.454 221 L N 1.442 122.641 121.223 -0.040 0.000 2.732 221 L HA 0.326 4.666 4.340 0.001 0.000 0.246 221 L C -2.306 174.661 176.870 0.161 0.000 1.407 221 L CA -1.405 53.459 54.840 0.040 0.000 0.861 221 L CB 0.629 42.706 42.059 0.029 0.000 1.161 221 L HN -0.118 nan 8.230 nan 0.000 0.510 222 P HA 0.283 nan 4.420 nan 0.000 0.274 222 P C -2.576 174.623 177.300 -0.168 0.000 1.246 222 P CA -1.456 61.662 63.100 0.030 0.000 0.795 222 P CB 0.040 31.732 31.700 -0.012 0.000 1.006 223 P HA 0.033 nan 4.420 nan 0.000 0.267 223 P C -1.035 176.097 177.300 -0.280 0.000 1.201 223 P CA 0.394 63.170 63.100 -0.540 0.000 0.775 223 P CB 0.161 31.682 31.700 -0.298 0.000 0.854 224 I N 0.000 120.424 120.570 -0.243 0.000 2.984 224 I HA 0.000 4.170 4.170 0.001 0.000 0.288 224 I CA 0.000 61.218 61.300 -0.136 0.000 1.566 224 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494