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 1ufo_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVRTERLTLA GLSVLARIPE APKALLLALH GLQGSKEHIL ALLPGYAERG DATA SEQUENCE FLLLAFDAPR HGEREGPPPS SKSPRYVEEV YRVALGFKEE ARRVAEEAER DATA SEQUENCE RFGLPLFLAG GSLGAFVAHL LLAEGFRPRG VLAFIGSGFP XKLPQGQVVE DATA SEQUENCE DPGVLALYQA PPATRGEAYG GVPLLHLHGS RDHIVPLARX EKTLEALRPH DATA SEQUENCE YPEGRLARFV EEGAGHTLTP LXARVGLAFL EHWLEAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.308 30.300 0.014 0.000 0.687 3 V N 3.139 123.065 119.914 0.021 0.000 2.709 3 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 3 V C -0.525 175.582 176.094 0.023 0.000 1.062 3 V CA -0.834 61.480 62.300 0.024 0.000 0.901 3 V CB 2.081 33.922 31.823 0.029 0.000 1.003 3 V HN 0.770 nan 8.190 nan 0.000 0.425 4 R N 1.265 121.779 120.500 0.024 0.000 2.795 4 R HA 0.796 5.136 4.340 -0.000 0.000 0.275 4 R C -1.169 175.148 176.300 0.028 0.000 0.981 4 R CA -0.620 55.495 56.100 0.025 0.000 0.917 4 R CB 2.034 32.350 30.300 0.027 0.000 1.202 4 R HN 0.491 nan 8.270 nan 0.000 0.469 5 T N 2.133 116.705 114.554 0.029 0.000 2.795 5 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 5 T C -0.763 173.960 174.700 0.038 0.000 0.980 5 T CA -0.633 61.487 62.100 0.033 0.000 1.012 5 T CB 1.083 69.968 68.868 0.029 0.000 0.936 5 T HN 0.687 nan 8.240 nan 0.000 0.457 6 E N 1.786 122.014 120.200 0.047 0.000 2.449 6 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 6 E C -1.228 175.410 176.600 0.064 0.000 0.992 6 E CA -1.424 55.008 56.400 0.053 0.000 0.807 6 E CB 1.511 31.246 29.700 0.058 0.000 1.350 6 E HN 0.153 nan 8.360 nan 0.000 0.462 7 R N 1.284 121.821 120.500 0.062 0.000 2.338 7 R HA 0.533 4.872 4.340 -0.000 0.000 0.317 7 R C -0.480 175.863 176.300 0.073 0.000 0.968 7 R CA -0.538 55.604 56.100 0.069 0.000 0.849 7 R CB 0.766 31.101 30.300 0.059 0.000 1.128 7 R HN 0.515 nan 8.270 nan 0.000 0.448 8 L N 0.689 121.964 121.223 0.087 0.000 2.304 8 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 8 L C 0.256 177.164 176.870 0.063 0.000 1.010 8 L CA -0.920 53.972 54.840 0.086 0.000 0.813 8 L CB 2.003 44.140 42.059 0.130 0.000 1.315 8 L HN 0.395 nan 8.230 nan 0.000 0.445 9 T N 2.402 116.981 114.554 0.042 0.000 2.786 9 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 9 T C -0.559 174.141 174.700 0.000 0.000 0.992 9 T CA -0.314 61.794 62.100 0.015 0.000 0.954 9 T CB 0.777 69.648 68.868 0.004 0.000 0.934 9 T HN 0.233 nan 8.240 nan 0.000 0.440 10 L N 2.199 123.409 121.223 -0.023 0.000 2.438 10 L HA 0.610 4.950 4.340 -0.000 0.000 0.270 10 L C 0.669 177.485 176.870 -0.090 0.000 0.972 10 L CA -1.146 53.670 54.840 -0.040 0.000 0.831 10 L CB 1.668 43.721 42.059 -0.011 0.000 1.273 10 L HN 0.850 nan 8.230 nan 0.000 0.405 11 A N 2.542 125.316 122.820 -0.077 0.000 2.832 11 A HA -0.075 4.245 4.320 -0.000 0.000 0.280 11 A C 1.366 178.895 177.584 -0.091 0.000 1.464 11 A CA 1.304 53.288 52.037 -0.090 0.000 0.804 11 A CB -1.955 16.971 19.000 -0.124 0.000 1.020 11 A HN 1.879 nan 8.150 nan 0.000 0.563 12 G N -3.352 105.407 108.800 -0.069 0.000 2.179 12 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 12 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 12 G C 0.077 174.942 174.900 -0.059 0.000 0.977 12 G CA 0.724 45.792 45.100 -0.054 0.000 0.641 12 G HN 1.466 nan 8.290 nan 0.000 0.533 13 L N 0.519 121.684 121.223 -0.097 0.000 2.334 13 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 13 L C 0.819 177.667 176.870 -0.036 0.000 1.020 13 L CA -0.778 54.005 54.840 -0.095 0.000 0.812 13 L CB 2.047 43.951 42.059 -0.260 0.000 1.264 13 L HN 0.102 nan 8.230 nan 0.000 0.439 14 S N 1.347 117.063 115.700 0.026 0.000 2.422 14 S HA 0.417 4.886 4.470 -0.000 0.000 0.283 14 S C -0.542 174.130 174.600 0.120 0.000 1.163 14 S CA -0.552 57.687 58.200 0.066 0.000 1.054 14 S CB 0.039 63.283 63.200 0.075 0.000 0.967 14 S HN 0.304 nan 8.310 nan 0.000 0.499 15 V N 6.964 126.946 119.914 0.113 0.000 2.384 15 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 15 V C 0.024 176.208 176.094 0.150 0.000 1.020 15 V CA -0.977 61.428 62.300 0.174 0.000 0.850 15 V CB 1.373 33.287 31.823 0.152 0.000 0.987 15 V HN 0.820 nan 8.190 nan 0.000 0.436 16 L N 5.252 126.570 121.223 0.158 0.000 2.410 16 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 16 L C 0.348 177.281 176.870 0.105 0.000 1.152 16 L CA 0.641 55.548 54.840 0.113 0.000 0.855 16 L CB 0.604 42.722 42.059 0.099 0.000 1.129 16 L HN 0.809 nan 8.230 nan 0.000 0.463 17 A N 5.371 128.241 122.820 0.083 0.000 2.371 17 A HA 0.765 5.085 4.320 -0.000 0.000 0.311 17 A C -0.722 176.889 177.584 0.045 0.000 1.068 17 A CA -0.807 51.270 52.037 0.066 0.000 0.744 17 A CB 1.045 20.088 19.000 0.071 0.000 1.239 17 A HN 0.694 nan 8.150 nan 0.000 0.435 18 R N 2.407 122.928 120.500 0.034 0.000 2.275 18 R HA 0.617 4.957 4.340 -0.000 0.000 0.326 18 R C -1.503 174.809 176.300 0.020 0.000 0.973 18 R CA -0.175 55.943 56.100 0.029 0.000 0.854 18 R CB 0.255 30.573 30.300 0.030 0.000 1.156 18 R HN 0.642 nan 8.270 nan 0.000 0.487 19 I N 7.500 128.078 120.570 0.014 0.000 2.330 19 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 19 I C -1.971 174.149 176.117 0.005 0.000 1.001 19 I CA -2.318 58.977 61.300 -0.007 0.000 1.193 19 I CB 1.815 39.811 38.000 -0.006 0.000 1.345 19 I HN 0.459 nan 8.210 nan 0.000 0.461 20 P HA 0.133 nan 4.420 nan 0.000 0.278 20 P C 0.102 177.402 177.300 0.001 0.000 1.258 20 P CA -0.393 62.712 63.100 0.009 0.000 0.811 20 P CB 0.802 32.510 31.700 0.013 0.000 1.063 21 E N 0.604 120.807 120.200 0.006 0.000 2.347 21 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 21 E C 0.297 176.897 176.600 0.001 0.000 1.008 21 E CA 0.315 56.719 56.400 0.007 0.000 0.852 21 E CB -0.108 29.597 29.700 0.009 0.000 0.783 21 E HN 0.364 nan 8.360 nan 0.000 0.505 22 A N 2.239 125.053 122.820 -0.010 0.000 3.030 22 A HA 0.404 4.724 4.320 -0.000 0.000 0.335 22 A C -2.696 174.861 177.584 -0.045 0.000 1.089 22 A CA -1.477 50.548 52.037 -0.021 0.000 0.807 22 A CB 0.477 19.464 19.000 -0.022 0.000 1.099 22 A HN 0.003 nan 8.150 nan 0.000 0.474 23 P HA 0.211 nan 4.420 nan 0.000 0.276 23 P C 0.486 177.722 177.300 -0.107 0.000 1.243 23 P CA -0.119 62.926 63.100 -0.092 0.000 0.768 23 P CB 1.037 32.674 31.700 -0.105 0.000 0.856 24 K N 1.842 122.130 120.400 -0.187 0.000 2.380 24 K HA 0.603 4.922 4.320 -0.000 0.000 0.198 24 K C 0.245 176.730 176.600 -0.193 0.000 1.070 24 K CA -0.229 55.947 56.287 -0.187 0.000 1.040 24 K CB 0.705 33.065 32.500 -0.232 0.000 0.903 24 K HN 0.360 nan 8.250 nan 0.000 0.549 25 A N 0.943 123.617 122.820 -0.244 0.000 2.601 25 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 25 A C -1.877 175.742 177.584 0.060 0.000 1.075 25 A CA -0.909 51.096 52.037 -0.054 0.000 0.671 25 A CB 0.970 19.948 19.000 -0.037 0.000 1.277 25 A HN 0.129 nan 8.150 nan 0.000 0.417 26 L N 0.461 121.819 121.223 0.226 0.000 2.325 26 L HA 0.728 5.067 4.340 -0.000 0.000 0.278 26 L C -0.984 176.136 176.870 0.418 0.000 1.023 26 L CA -0.856 54.116 54.840 0.220 0.000 0.811 26 L CB 1.780 43.931 42.059 0.153 0.000 1.249 26 L HN 0.631 nan 8.230 nan 0.000 0.431 27 L N 3.964 125.395 121.223 0.348 0.000 2.406 27 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 27 L C -1.184 175.811 176.870 0.209 0.000 0.982 27 L CA -0.438 54.606 54.840 0.339 0.000 0.843 27 L CB 1.598 43.841 42.059 0.307 0.000 1.225 27 L HN 0.423 nan 8.230 nan 0.000 0.412 28 L N 5.390 126.730 121.223 0.195 0.000 2.265 28 L HA 0.834 5.174 4.340 -0.000 0.000 0.288 28 L C -0.241 176.675 176.870 0.077 0.000 1.058 28 L CA 0.060 54.983 54.840 0.139 0.000 0.809 28 L CB 0.973 43.116 42.059 0.140 0.000 1.179 28 L HN 0.771 nan 8.230 nan 0.000 0.429 29 A N 6.611 129.452 122.820 0.036 0.000 2.318 29 A HA 0.754 5.074 4.320 -0.000 0.000 0.324 29 A C -1.106 176.420 177.584 -0.095 0.000 1.170 29 A CA -0.583 51.439 52.037 -0.025 0.000 0.810 29 A CB 0.672 19.645 19.000 -0.045 0.000 1.198 29 A HN 0.722 nan 8.150 nan 0.000 0.484 30 L N 3.891 125.020 121.223 -0.158 0.000 2.316 30 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 30 L C 0.225 177.057 176.870 -0.063 0.000 1.006 30 L CA -0.964 53.689 54.840 -0.312 0.000 0.836 30 L CB 1.206 42.873 42.059 -0.653 0.000 1.221 30 L HN 1.044 nan 8.230 nan 0.000 0.418 31 H N 1.392 120.537 119.070 0.125 0.000 2.598 31 H HA 0.648 5.203 4.556 -0.000 0.000 0.371 31 H C 0.340 175.733 175.328 0.108 0.000 1.468 31 H CA -0.161 55.929 56.048 0.071 0.000 1.454 31 H CB 0.553 30.334 29.762 0.032 0.000 1.579 31 H HN 0.516 nan 8.280 nan 0.000 0.611 32 G N -0.679 108.313 108.800 0.321 0.000 2.705 32 G HA2 0.403 4.363 3.960 -0.000 0.000 0.299 32 G HA3 0.403 4.363 3.960 -0.000 0.000 0.299 32 G C -0.901 174.138 174.900 0.232 0.000 1.315 32 G CA -1.005 44.228 45.100 0.223 0.000 1.045 32 G HN 0.701 nan 8.290 nan 0.000 0.517 33 L N 0.261 121.585 121.223 0.168 0.000 2.490 33 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 33 L C 1.076 178.117 176.870 0.284 0.000 1.201 33 L CA 0.825 55.800 54.840 0.225 0.000 0.869 33 L CB 0.399 42.554 42.059 0.159 0.000 1.123 33 L HN 0.723 nan 8.230 nan 0.000 0.484 34 Q N 1.283 121.347 119.800 0.441 0.000 2.362 34 Q HA -0.185 4.155 4.340 -0.000 0.000 0.220 34 Q C 0.379 176.458 176.000 0.131 0.000 0.713 34 Q CA 1.352 57.281 55.803 0.211 0.000 1.345 34 Q CB -2.457 26.336 28.738 0.092 0.000 1.570 34 Q HN 0.966 nan 8.270 nan 0.000 0.701 35 G N 0.039 108.931 108.800 0.153 0.000 2.641 35 G HA2 0.731 4.691 3.960 -0.000 0.000 0.239 35 G HA3 0.731 4.691 3.960 -0.000 0.000 0.239 35 G C -0.104 174.500 174.900 -0.493 0.000 1.402 35 G CA 0.423 45.473 45.100 -0.083 0.000 1.046 35 G HN 0.636 nan 8.290 nan 0.000 0.565 36 S N -2.353 112.957 115.700 -0.650 0.000 2.611 36 S HA 0.309 4.778 4.470 -0.000 0.000 0.268 36 S C 0.749 175.169 174.600 -0.299 0.000 1.156 36 S CA 0.076 57.878 58.200 -0.663 0.000 0.817 36 S CB 1.657 64.722 63.200 -0.225 0.000 1.122 36 S HN 0.915 nan 8.310 nan 0.000 0.466 37 K N 0.409 120.769 120.400 -0.067 0.000 2.097 37 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 37 K C 1.033 177.656 176.600 0.039 0.000 1.049 37 K CA 1.916 58.251 56.287 0.081 0.000 0.933 37 K CB -0.445 32.135 32.500 0.133 0.000 0.717 37 K HN 0.548 nan 8.250 nan 0.000 0.442 38 E N 0.545 120.757 120.200 0.021 0.000 2.107 38 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 38 E C 2.028 178.647 176.600 0.032 0.000 0.982 38 E CA 1.054 57.468 56.400 0.023 0.000 0.809 38 E CB -0.335 29.378 29.700 0.021 0.000 0.756 38 E HN 0.479 nan 8.360 nan 0.000 0.459 39 H N -0.148 118.876 119.070 -0.077 0.000 2.321 39 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 39 H C 2.099 177.374 175.328 -0.089 0.000 1.087 39 H CA 1.377 57.375 56.048 -0.083 0.000 1.319 39 H CB 0.052 29.757 29.762 -0.095 0.000 1.379 39 H HN 0.190 nan 8.280 nan 0.000 0.501 40 I N 1.131 121.618 120.570 -0.139 0.000 2.315 40 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 40 I C 2.241 178.211 176.117 -0.244 0.000 1.117 40 I CA 0.947 62.104 61.300 -0.238 0.000 1.404 40 I CB -0.351 37.610 38.000 -0.066 0.000 1.071 40 I HN 0.264 nan 8.210 nan 0.000 0.419 41 L N 0.122 121.258 121.223 -0.145 0.000 2.141 41 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 41 L C 2.561 179.327 176.870 -0.172 0.000 1.094 41 L CA 1.125 55.878 54.840 -0.146 0.000 0.763 41 L CB -0.951 41.071 42.059 -0.063 0.000 0.908 41 L HN 0.298 nan 8.230 nan 0.000 0.437 42 A N -0.097 122.631 122.820 -0.153 0.000 2.067 42 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 42 A C 2.041 179.507 177.584 -0.197 0.000 1.158 42 A CA 0.983 52.940 52.037 -0.133 0.000 0.661 42 A CB -0.426 18.530 19.000 -0.075 0.000 0.801 42 A HN 0.409 nan 8.150 nan 0.000 0.452 43 L N -0.708 120.328 121.223 -0.311 0.000 2.591 43 L HA 0.195 4.534 4.340 -0.000 0.000 0.228 43 L C 0.101 176.731 176.870 -0.400 0.000 1.133 43 L CA 0.075 54.699 54.840 -0.360 0.000 0.880 43 L CB 0.040 41.800 42.059 -0.497 0.000 1.033 43 L HN 0.266 nan 8.230 nan 0.000 0.450 44 L N 1.872 122.849 121.223 -0.410 0.000 2.935 44 L HA 0.300 4.639 4.340 -0.000 0.000 0.243 44 L C -2.089 174.635 176.870 -0.243 0.000 1.313 44 L CA -1.505 52.973 54.840 -0.603 0.000 0.969 44 L CB 0.029 41.488 42.059 -1.001 0.000 1.320 44 L HN -0.069 nan 8.230 nan 0.000 0.511 45 P HA 0.053 nan 4.420 nan 0.000 0.268 45 P C 0.941 178.340 177.300 0.166 0.000 1.205 45 P CA 0.940 64.058 63.100 0.030 0.000 0.771 45 P CB 1.461 33.163 31.700 0.004 0.000 0.858 46 G N 1.917 110.798 108.800 0.134 0.000 2.205 46 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 46 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 46 G C 0.832 175.836 174.900 0.175 0.000 0.980 46 G CA 0.414 45.591 45.100 0.129 0.000 0.632 46 G HN 0.541 nan 8.290 nan 0.000 0.533 47 Y N 0.504 120.798 120.300 -0.011 0.000 2.184 47 Y HA 0.157 4.707 4.550 -0.000 0.000 0.290 47 Y C 3.231 179.220 175.900 0.148 0.000 1.129 47 Y CA 1.601 59.703 58.100 0.004 0.000 1.144 47 Y CB -0.226 38.176 38.460 -0.096 0.000 0.995 47 Y HN 0.390 nan 8.280 nan 0.000 0.513 48 A N 0.351 123.329 122.820 0.262 0.000 1.930 48 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 48 A C 1.788 179.453 177.584 0.134 0.000 1.175 48 A CA 1.785 53.932 52.037 0.184 0.000 0.627 48 A CB -0.532 18.535 19.000 0.112 0.000 0.815 48 A HN 0.401 nan 8.150 nan 0.000 0.443 49 E N -0.753 119.514 120.200 0.112 0.000 2.265 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 49 E C 1.950 178.591 176.600 0.068 0.000 0.996 49 E CA 1.071 57.514 56.400 0.072 0.000 0.832 49 E CB -0.136 29.598 29.700 0.056 0.000 0.756 49 E HN 0.479 nan 8.360 nan 0.000 0.491 50 R N -0.822 119.744 120.500 0.111 0.000 2.300 50 R HA 0.142 4.481 4.340 -0.000 0.000 0.199 50 R C 0.784 177.128 176.300 0.073 0.000 0.920 50 R CA 0.891 57.053 56.100 0.104 0.000 1.046 50 R CB 0.332 30.718 30.300 0.142 0.000 0.984 50 R HN 0.202 nan 8.270 nan 0.000 0.493 51 G N -1.484 107.357 108.800 0.069 0.000 2.192 51 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 51 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 51 G C -0.302 174.489 174.900 -0.182 0.000 0.999 51 G CA -0.431 44.621 45.100 -0.079 0.000 0.659 51 G HN 0.142 nan 8.290 nan 0.000 0.503 52 F N 0.932 120.893 119.950 0.019 0.000 2.424 52 F HA 0.565 5.091 4.527 -0.000 0.000 0.356 52 F C 0.866 176.683 175.800 0.028 0.000 1.110 52 F CA -0.775 57.252 58.000 0.046 0.000 1.161 52 F CB 1.466 40.526 39.000 0.101 0.000 1.115 52 F HN 0.066 nan 8.300 nan 0.000 0.507 53 L N 6.004 127.277 121.223 0.084 0.000 2.342 53 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 53 L C -0.809 176.096 176.870 0.059 0.000 1.095 53 L CA -0.263 54.570 54.840 -0.012 0.000 0.843 53 L CB -0.032 41.891 42.059 -0.226 0.000 1.201 53 L HN 0.510 nan 8.230 nan 0.000 0.445 54 L N 6.262 127.533 121.223 0.079 0.000 2.326 54 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 54 L C -0.418 176.489 176.870 0.063 0.000 1.092 54 L CA -0.405 54.486 54.840 0.086 0.000 0.810 54 L CB 1.091 43.184 42.059 0.058 0.000 1.153 54 L HN 0.556 nan 8.230 nan 0.000 0.439 55 L N 3.034 124.311 121.223 0.090 0.000 2.386 55 L HA 0.900 5.240 4.340 -0.000 0.000 0.271 55 L C -0.413 176.545 176.870 0.146 0.000 0.993 55 L CA -0.530 54.384 54.840 0.124 0.000 0.819 55 L CB 2.053 44.205 42.059 0.155 0.000 1.294 55 L HN 0.762 nan 8.230 nan 0.000 0.414 56 A N 2.690 125.619 122.820 0.182 0.000 2.547 56 A HA 0.866 5.186 4.320 -0.000 0.000 0.297 56 A C -1.377 176.392 177.584 0.308 0.000 1.056 56 A CA -0.430 51.717 52.037 0.184 0.000 0.688 56 A CB 1.567 20.627 19.000 0.101 0.000 1.282 56 A HN 0.619 nan 8.150 nan 0.000 0.400 57 F N -0.206 119.870 119.950 0.211 0.000 2.620 57 F HA 0.772 5.299 4.527 -0.000 0.000 0.320 57 F C -0.746 175.235 175.800 0.301 0.000 1.069 57 F CA -1.144 56.984 58.000 0.213 0.000 0.953 57 F CB 1.054 40.160 39.000 0.177 0.000 1.322 57 F HN 0.363 nan 8.300 nan 0.000 0.479 58 D N 1.835 122.420 120.400 0.308 0.000 2.350 58 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 58 D C 0.134 176.435 176.300 0.002 0.000 1.119 58 D CA 0.257 54.375 54.000 0.197 0.000 0.886 58 D CB 1.795 42.692 40.800 0.162 0.000 1.195 58 D HN 0.888 nan 8.370 nan 0.000 0.437 59 A N 3.462 126.037 122.820 -0.408 0.000 2.313 59 A HA 0.432 4.751 4.320 -0.000 0.000 0.261 59 A C -2.219 175.233 177.584 -0.219 0.000 1.090 59 A CA -1.075 50.352 52.037 -1.016 0.000 0.807 59 A CB -0.194 17.618 19.000 -1.979 0.000 1.055 59 A HN 0.325 nan 8.150 nan 0.000 0.492 60 P HA 0.137 nan 4.420 nan 0.000 0.265 60 P C 0.044 177.426 177.300 0.137 0.000 1.187 60 P CA 0.433 63.559 63.100 0.043 0.000 0.766 60 P CB 0.257 31.986 31.700 0.049 0.000 0.820 61 R N -1.463 119.090 120.500 0.088 0.000 3.994 61 R HA -0.212 4.127 4.340 -0.000 0.000 0.403 61 R C -0.142 176.087 176.300 -0.118 0.000 1.126 61 R CA 1.015 57.121 56.100 0.009 0.000 1.143 61 R CB -2.262 28.025 30.300 -0.023 0.000 1.695 61 R HN 0.697 nan 8.270 nan 0.000 0.555 62 H N -1.403 117.644 119.070 -0.039 0.000 2.731 62 H HA 0.578 5.134 4.556 -0.000 0.000 0.368 62 H C 1.205 176.499 175.328 -0.056 0.000 1.168 62 H CA 0.486 56.503 56.048 -0.051 0.000 1.181 62 H CB 1.626 31.372 29.762 -0.028 0.000 1.743 62 H HN 0.174 nan 8.280 nan 0.000 0.547 63 G N 0.938 109.745 108.800 0.012 0.000 2.602 63 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.310 63 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.310 63 G C 0.896 175.795 174.900 -0.001 0.000 1.183 63 G CA 0.771 45.861 45.100 -0.017 0.000 0.979 63 G HN 0.697 nan 8.290 nan 0.000 0.545 64 E N 1.383 121.597 120.200 0.023 0.000 2.481 64 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 64 E C 1.399 178.016 176.600 0.029 0.000 1.047 64 E CA 0.021 56.435 56.400 0.024 0.000 0.867 64 E CB 0.146 29.868 29.700 0.036 0.000 0.858 64 E HN 0.399 nan 8.360 nan 0.000 0.513 65 R N 1.307 121.830 120.500 0.039 0.000 2.560 65 R HA 0.180 4.520 4.340 -0.000 0.000 0.270 65 R C 0.049 176.358 176.300 0.014 0.000 1.074 65 R CA -0.572 55.551 56.100 0.038 0.000 1.140 65 R CB 0.563 30.901 30.300 0.064 0.000 1.073 65 R HN -0.096 nan 8.270 nan 0.000 0.527 66 E N 0.342 120.550 120.200 0.013 0.000 2.417 66 E HA 0.093 4.443 4.350 -0.000 0.000 0.261 66 E C -0.049 176.543 176.600 -0.014 0.000 1.000 66 E CA 0.550 56.950 56.400 -0.000 0.000 0.919 66 E CB 0.787 30.490 29.700 0.005 0.000 0.955 66 E HN 0.650 nan 8.360 nan 0.000 0.455 67 G N 4.063 112.844 108.800 -0.033 0.000 3.211 67 G HA2 0.497 4.457 3.960 -0.000 0.000 0.167 67 G HA3 0.497 4.457 3.960 -0.000 0.000 0.167 67 G C -1.960 172.913 174.900 -0.045 0.000 1.212 67 G CA -0.650 44.415 45.100 -0.058 0.000 0.928 67 G HN 0.609 nan 8.290 nan 0.000 0.607 68 P HA 0.429 nan 4.420 nan 0.000 0.277 68 P C -2.698 174.530 177.300 -0.119 0.000 1.276 68 P CA -0.915 62.132 63.100 -0.089 0.000 0.788 68 P CB 0.806 32.467 31.700 -0.065 0.000 1.114 69 P HA 0.307 nan 4.420 nan 0.000 0.279 69 P C -2.426 174.838 177.300 -0.060 0.000 1.282 69 P CA -1.303 61.652 63.100 -0.241 0.000 0.788 69 P CB -1.133 30.305 31.700 -0.438 0.000 1.139 70 P HA 0.072 nan 4.420 nan 0.000 0.268 70 P C -0.677 176.757 177.300 0.223 0.000 1.205 70 P CA 0.413 63.588 63.100 0.125 0.000 0.771 70 P CB 0.162 31.908 31.700 0.076 0.000 0.858 71 S N -0.048 115.769 115.700 0.196 0.000 2.454 71 S HA 0.265 4.735 4.470 -0.000 0.000 0.306 71 S C 1.137 175.619 174.600 -0.197 0.000 1.100 71 S CA -0.344 57.874 58.200 0.030 0.000 1.087 71 S CB 1.273 64.460 63.200 -0.021 0.000 1.019 71 S HN 0.421 nan 8.310 nan 0.000 0.480 72 S N 2.298 117.608 115.700 -0.650 0.000 2.465 72 S HA -0.141 4.329 4.470 -0.000 0.000 0.241 72 S C 1.206 175.498 174.600 -0.513 0.000 1.000 72 S CA 0.705 58.189 58.200 -1.193 0.000 0.964 72 S CB -0.506 62.186 63.200 -0.846 0.000 0.763 72 S HN 0.749 nan 8.310 nan 0.000 0.512 73 K N 1.249 121.489 120.400 -0.266 0.000 2.366 73 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 73 K C 0.937 177.490 176.600 -0.078 0.000 1.044 73 K CA 0.335 56.539 56.287 -0.138 0.000 0.973 73 K CB 0.004 32.448 32.500 -0.092 0.000 0.767 73 K HN 0.334 nan 8.250 nan 0.000 0.475 74 S N 0.787 116.457 115.700 -0.049 0.000 2.565 74 S HA 0.143 4.613 4.470 -0.000 0.000 0.274 74 S C -2.011 172.619 174.600 0.051 0.000 1.309 74 S CA -1.690 56.521 58.200 0.019 0.000 1.043 74 S CB 0.903 64.141 63.200 0.064 0.000 0.939 74 S HN -0.119 nan 8.310 nan 0.000 0.504 75 P HA 0.085 nan 4.420 nan 0.000 0.226 75 P C 0.544 177.886 177.300 0.070 0.000 1.153 75 P CA 0.617 63.744 63.100 0.045 0.000 0.777 75 P CB 0.209 31.924 31.700 0.026 0.000 0.794 76 R N -2.067 118.484 120.500 0.084 0.000 2.507 76 R HA 0.167 4.507 4.340 -0.000 0.000 0.298 76 R C 1.246 177.627 176.300 0.134 0.000 0.999 76 R CA -0.371 55.781 56.100 0.087 0.000 1.082 76 R CB -1.102 29.235 30.300 0.063 0.000 1.246 76 R HN 0.270 nan 8.270 nan 0.000 0.553 77 Y N 1.317 121.624 120.300 0.012 0.000 2.081 77 Y HA -0.300 4.249 4.550 -0.000 0.000 0.280 77 Y C 1.989 177.898 175.900 0.015 0.000 1.163 77 Y CA 1.759 59.863 58.100 0.007 0.000 1.135 77 Y CB -0.305 38.156 38.460 0.002 0.000 0.970 77 Y HN -0.180 nan 8.280 nan 0.000 0.498 78 V N 0.744 120.663 119.914 0.008 0.000 2.295 78 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 78 V C 2.402 178.512 176.094 0.028 0.000 1.049 78 V CA 2.222 64.480 62.300 -0.070 0.000 1.024 78 V CB -0.789 31.115 31.823 0.133 0.000 0.648 78 V HN 0.516 nan 8.190 nan 0.000 0.447 79 E N 0.215 120.459 120.200 0.073 0.000 2.070 79 E HA -0.291 4.058 4.350 -0.000 0.000 0.197 79 E C 2.178 178.814 176.600 0.059 0.000 1.004 79 E CA 1.932 58.392 56.400 0.100 0.000 0.805 79 E CB -0.111 29.632 29.700 0.072 0.000 0.744 79 E HN 0.708 nan 8.360 nan 0.000 0.451 80 E N -0.309 119.893 120.200 0.002 0.000 2.150 80 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 80 E C 2.180 178.725 176.600 -0.091 0.000 0.985 80 E CA 0.952 57.343 56.400 -0.014 0.000 0.814 80 E CB 0.193 29.899 29.700 0.010 0.000 0.752 80 E HN 0.155 nan 8.360 nan 0.000 0.466 81 V N 0.377 120.131 119.914 -0.267 0.000 2.307 81 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 81 V C 1.658 177.506 176.094 -0.410 0.000 1.045 81 V CA 1.719 63.754 62.300 -0.442 0.000 1.024 81 V CB -0.450 30.872 31.823 -0.836 0.000 0.651 81 V HN 0.319 nan 8.190 nan 0.000 0.449 82 Y N -0.475 119.810 120.300 -0.026 0.000 2.516 82 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 82 Y C 2.542 178.495 175.900 0.088 0.000 1.131 82 Y CA 0.940 59.069 58.100 0.048 0.000 1.281 82 Y CB -0.105 38.396 38.460 0.069 0.000 1.013 82 Y HN 0.127 nan 8.280 nan 0.000 0.554 83 R N 0.577 121.167 120.500 0.151 0.000 2.073 83 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 83 R C 1.887 178.250 176.300 0.105 0.000 1.120 83 R CA 1.394 57.570 56.100 0.126 0.000 0.967 83 R CB -1.095 29.259 30.300 0.091 0.000 0.862 83 R HN 0.165 nan 8.270 nan 0.000 0.436 84 V N 1.187 121.138 119.914 0.062 0.000 2.287 84 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 84 V C 2.383 178.537 176.094 0.100 0.000 1.053 84 V CA 2.085 64.415 62.300 0.050 0.000 1.027 84 V CB -1.055 30.779 31.823 0.018 0.000 0.646 84 V HN 0.542 nan 8.190 nan 0.000 0.447 85 A N -0.519 122.386 122.820 0.143 0.000 1.902 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 85 A C 2.208 179.953 177.584 0.268 0.000 1.181 85 A CA 1.857 54.059 52.037 0.276 0.000 0.623 85 A CB -0.531 18.727 19.000 0.431 0.000 0.818 85 A HN 0.511 nan 8.150 nan 0.000 0.443 86 L N -0.833 120.529 121.223 0.232 0.000 2.093 86 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 86 L C 2.804 179.764 176.870 0.149 0.000 1.085 86 L CA 1.006 55.949 54.840 0.171 0.000 0.755 86 L CB -0.650 41.502 42.059 0.154 0.000 0.904 86 L HN 0.500 nan 8.230 nan 0.000 0.435 87 G N -0.657 108.239 108.800 0.160 0.000 2.404 87 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 87 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 87 G C 1.465 176.515 174.900 0.249 0.000 1.174 87 G CA 0.205 45.399 45.100 0.158 0.000 0.780 87 G HN 0.206 nan 8.290 nan 0.000 0.537 88 F N 1.899 121.890 119.950 0.069 0.000 2.171 88 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 88 F C 2.457 178.304 175.800 0.078 0.000 1.090 88 F CA 1.420 59.458 58.000 0.064 0.000 1.293 88 F CB -0.326 38.626 39.000 -0.079 0.000 1.013 88 F HN 0.150 nan 8.300 nan 0.000 0.486 89 K N 0.269 120.764 120.400 0.158 0.000 2.009 89 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 89 K C 2.172 178.768 176.600 -0.007 0.000 1.049 89 K CA 1.729 58.012 56.287 -0.007 0.000 0.929 89 K CB -0.491 32.003 32.500 -0.009 0.000 0.714 89 K HN 0.212 nan 8.250 nan 0.000 0.440 90 E N 1.165 121.393 120.200 0.046 0.000 2.110 90 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 90 E C 1.621 178.223 176.600 0.003 0.000 0.988 90 E CA 1.450 57.856 56.400 0.010 0.000 0.804 90 E CB 0.063 29.782 29.700 0.031 0.000 0.745 90 E HN 0.429 nan 8.360 nan 0.000 0.458 91 E N 0.162 120.414 120.200 0.087 0.000 2.072 91 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 91 E C 2.064 178.645 176.600 -0.032 0.000 0.985 91 E CA 1.037 57.455 56.400 0.030 0.000 0.801 91 E CB -0.148 29.663 29.700 0.185 0.000 0.750 91 E HN 0.309 nan 8.360 nan 0.000 0.452 92 A N 1.391 124.319 122.820 0.181 0.000 1.933 92 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 92 A C 2.091 179.565 177.584 -0.184 0.000 1.175 92 A CA 1.513 53.615 52.037 0.109 0.000 0.628 92 A CB -0.420 18.534 19.000 -0.077 0.000 0.814 92 A HN 0.070 nan 8.150 nan 0.000 0.444 93 R N -0.542 119.790 120.500 -0.280 0.000 2.075 93 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 93 R C 2.392 178.528 176.300 -0.272 0.000 1.126 93 R CA 1.423 57.244 56.100 -0.464 0.000 0.963 93 R CB -0.206 29.871 30.300 -0.372 0.000 0.858 93 R HN 0.513 nan 8.270 nan 0.000 0.435 94 R N -0.377 120.020 120.500 -0.173 0.000 2.075 94 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 94 R C 2.256 178.482 176.300 -0.124 0.000 1.126 94 R CA 1.420 57.446 56.100 -0.124 0.000 0.963 94 R CB -0.231 30.003 30.300 -0.109 0.000 0.858 94 R HN 0.107 nan 8.270 nan 0.000 0.435 95 V N 1.033 120.844 119.914 -0.172 0.000 2.295 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 95 V C 2.456 178.533 176.094 -0.029 0.000 1.049 95 V CA 2.019 64.235 62.300 -0.139 0.000 1.024 95 V CB -0.688 30.989 31.823 -0.242 0.000 0.648 95 V HN 0.403 nan 8.190 nan 0.000 0.447 96 A N -0.322 122.472 122.820 -0.043 0.000 1.877 96 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 96 A C 2.161 179.807 177.584 0.102 0.000 1.186 96 A CA 1.958 54.023 52.037 0.046 0.000 0.620 96 A CB -0.510 18.464 19.000 -0.043 0.000 0.822 96 A HN 0.629 nan 8.150 nan 0.000 0.443 97 E N -0.878 119.353 120.200 0.052 0.000 2.110 97 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 97 E C 2.053 178.682 176.600 0.049 0.000 0.988 97 E CA 1.266 57.718 56.400 0.087 0.000 0.804 97 E CB -0.086 29.651 29.700 0.061 0.000 0.745 97 E HN 0.688 nan 8.360 nan 0.000 0.458 98 E N 1.115 121.325 120.200 0.018 0.000 2.106 98 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 98 E C 1.825 178.443 176.600 0.029 0.000 0.984 98 E CA 1.331 57.731 56.400 0.001 0.000 0.806 98 E CB -0.201 29.484 29.700 -0.025 0.000 0.750 98 E HN 0.206 nan 8.360 nan 0.000 0.458 99 A N 0.791 123.673 122.820 0.104 0.000 1.902 99 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 99 A C 2.081 179.815 177.584 0.250 0.000 1.181 99 A CA 1.659 53.843 52.037 0.246 0.000 0.623 99 A CB -0.566 18.613 19.000 0.298 0.000 0.818 99 A HN 0.365 nan 8.150 nan 0.000 0.443 100 E N -0.515 119.785 120.200 0.167 0.000 2.077 100 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 100 E C 2.347 178.993 176.600 0.077 0.000 0.989 100 E CA 1.011 57.491 56.400 0.133 0.000 0.800 100 E CB -0.179 29.580 29.700 0.098 0.000 0.746 100 E HN 0.522 nan 8.360 nan 0.000 0.452 101 R N 0.479 120.999 120.500 0.034 0.000 2.081 101 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 101 R C 2.511 178.775 176.300 -0.059 0.000 1.131 101 R CA 1.212 57.305 56.100 -0.012 0.000 0.960 101 R CB -0.209 30.076 30.300 -0.024 0.000 0.856 101 R HN 0.050 nan 8.270 nan 0.000 0.436 102 R N -0.045 120.378 120.500 -0.129 0.000 2.073 102 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 102 R C 1.404 177.460 176.300 -0.407 0.000 1.120 102 R CA 1.483 57.383 56.100 -0.333 0.000 0.967 102 R CB 0.013 29.979 30.300 -0.556 0.000 0.862 102 R HN 0.157 nan 8.270 nan 0.000 0.436 103 F N -0.615 119.345 119.950 0.018 0.000 2.717 103 F HA 0.339 4.865 4.527 -0.000 0.000 0.295 103 F C 1.362 177.169 175.800 0.011 0.000 1.117 103 F CA 0.338 58.349 58.000 0.018 0.000 1.361 103 F CB 0.594 39.611 39.000 0.029 0.000 1.112 103 F HN 0.245 nan 8.300 nan 0.000 0.594 104 G N 2.227 111.119 108.800 0.153 0.000 2.323 104 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.292 104 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.292 104 G C -0.277 174.677 174.900 0.089 0.000 1.040 104 G CA 0.113 45.267 45.100 0.090 0.000 0.942 104 G HN 0.308 nan 8.290 nan 0.000 0.506 105 L N -0.776 120.516 121.223 0.115 0.000 2.341 105 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 105 L C -2.004 174.892 176.870 0.045 0.000 1.009 105 L CA -2.657 52.226 54.840 0.071 0.000 0.819 105 L CB 2.089 44.191 42.059 0.071 0.000 1.323 105 L HN -0.147 nan 8.230 nan 0.000 0.425 106 P HA 0.070 nan 4.420 nan 0.000 0.264 106 P C -1.089 176.173 177.300 -0.064 0.000 1.183 106 P CA 0.108 63.165 63.100 -0.072 0.000 0.763 106 P CB 0.530 32.203 31.700 -0.046 0.000 0.807 107 L N 4.121 125.226 121.223 -0.195 0.000 2.341 107 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 107 L C -1.142 175.570 176.870 -0.262 0.000 1.005 107 L CA -0.458 54.347 54.840 -0.058 0.000 0.818 107 L CB 0.574 42.670 42.059 0.062 0.000 1.259 107 L HN 0.185 nan 8.230 nan 0.000 0.418 108 F N 4.096 124.152 119.950 0.177 0.000 2.579 108 F HA 0.615 5.141 4.527 -0.000 0.000 0.324 108 F C -0.421 175.474 175.800 0.159 0.000 1.058 108 F CA -0.649 57.453 58.000 0.170 0.000 0.944 108 F CB 1.789 40.924 39.000 0.226 0.000 1.245 108 F HN 0.175 nan 8.300 nan 0.000 0.477 109 L N 1.810 123.229 121.223 0.328 0.000 2.342 109 L HA 0.891 5.231 4.340 -0.000 0.000 0.271 109 L C -0.641 176.322 176.870 0.155 0.000 1.008 109 L CA -1.046 53.913 54.840 0.197 0.000 0.818 109 L CB 1.921 44.054 42.059 0.123 0.000 1.296 109 L HN 0.732 nan 8.230 nan 0.000 0.427 110 A N 1.148 124.034 122.820 0.109 0.000 2.393 110 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 110 A C -0.479 177.152 177.584 0.080 0.000 1.050 110 A CA -0.372 51.745 52.037 0.135 0.000 0.724 110 A CB 1.807 20.934 19.000 0.212 0.000 1.248 110 A HN 0.761 nan 8.150 nan 0.000 0.424 111 G N 0.034 108.902 108.800 0.113 0.000 2.571 111 G HA2 0.639 4.599 3.960 -0.000 0.000 0.304 111 G HA3 0.639 4.599 3.960 -0.000 0.000 0.304 111 G C -0.339 174.666 174.900 0.175 0.000 1.314 111 G CA -0.097 45.041 45.100 0.064 0.000 0.975 111 G HN 1.268 nan 8.290 nan 0.000 0.485 112 G N -0.050 108.817 108.800 0.111 0.000 2.487 112 G HA2 0.574 4.533 3.960 -0.000 0.000 0.314 112 G HA3 0.574 4.533 3.960 -0.000 0.000 0.314 112 G C 0.369 175.346 174.900 0.129 0.000 1.267 112 G CA 0.863 46.028 45.100 0.107 0.000 0.937 112 G HN 1.700 nan 8.290 nan 0.000 0.481 113 S N 1.514 117.316 115.700 0.171 0.000 4.139 113 S HA -0.335 4.135 4.470 -0.000 0.000 0.603 113 S C 1.852 176.608 174.600 0.259 0.000 1.897 113 S CA 1.537 59.890 58.200 0.254 0.000 4.241 113 S CB -1.433 61.932 63.200 0.275 0.000 0.221 113 S HN 1.446 nan 8.310 nan 0.000 0.488 114 L N 2.793 124.145 121.223 0.214 0.000 2.127 114 L HA 0.151 4.491 4.340 -0.000 0.000 0.211 114 L C 2.435 179.452 176.870 0.244 0.000 1.089 114 L CA 2.916 57.882 54.840 0.210 0.000 0.757 114 L CB -1.277 40.839 42.059 0.094 0.000 0.899 114 L HN 0.694 nan 8.230 nan 0.000 0.434 115 G N -1.416 107.485 108.800 0.168 0.000 2.448 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 115 G C 1.575 176.514 174.900 0.065 0.000 1.127 115 G CA 0.659 45.793 45.100 0.057 0.000 0.766 115 G HN 0.601 nan 8.290 nan 0.000 0.552 116 A N 0.333 123.256 122.820 0.171 0.000 1.929 116 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 116 A C 2.092 179.863 177.584 0.312 0.000 1.176 116 A CA 1.290 53.443 52.037 0.193 0.000 0.628 116 A CB -0.454 18.696 19.000 0.250 0.000 0.816 116 A HN 0.371 nan 8.150 nan 0.000 0.444 117 F N 0.646 120.723 119.950 0.212 0.000 2.186 117 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 117 F C 2.164 178.058 175.800 0.157 0.000 1.090 117 F CA 1.660 59.791 58.000 0.218 0.000 1.307 117 F CB -0.196 38.934 39.000 0.217 0.000 1.019 117 F HN 0.022 nan 8.300 nan 0.000 0.489 118 V N 0.555 120.537 119.914 0.113 0.000 2.343 118 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 118 V C 2.768 178.762 176.094 -0.168 0.000 1.051 118 V CA 1.735 63.992 62.300 -0.071 0.000 1.036 118 V CB -1.579 30.176 31.823 -0.112 0.000 0.654 118 V HN 0.472 nan 8.190 nan 0.000 0.451 119 A N -1.102 121.640 122.820 -0.130 0.000 1.908 119 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 119 A C 2.143 179.588 177.584 -0.231 0.000 1.181 119 A CA 2.016 53.954 52.037 -0.165 0.000 0.627 119 A CB -0.821 18.091 19.000 -0.146 0.000 0.818 119 A HN 0.668 nan 8.150 nan 0.000 0.445 120 H N -0.379 118.565 119.070 -0.211 0.000 2.321 120 H HA -0.064 4.491 4.556 -0.000 0.000 0.300 120 H C 2.140 177.235 175.328 -0.388 0.000 1.087 120 H CA 1.784 57.678 56.048 -0.256 0.000 1.319 120 H CB -0.290 29.363 29.762 -0.182 0.000 1.379 120 H HN 0.426 nan 8.280 nan 0.000 0.501 121 L N 0.343 121.360 121.223 -0.343 0.000 2.042 121 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 121 L C 2.718 179.456 176.870 -0.221 0.000 1.076 121 L CA 0.891 55.542 54.840 -0.316 0.000 0.749 121 L CB -0.479 41.401 42.059 -0.298 0.000 0.893 121 L HN 0.171 nan 8.230 nan 0.000 0.432 122 L N -0.696 120.403 121.223 -0.206 0.000 2.017 122 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 122 L C 2.499 179.287 176.870 -0.137 0.000 1.073 122 L CA 1.203 55.961 54.840 -0.137 0.000 0.745 122 L CB -0.416 41.574 42.059 -0.117 0.000 0.894 122 L HN 0.240 nan 8.230 nan 0.000 0.432 123 L N -0.523 120.503 121.223 -0.329 0.000 2.083 123 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 123 L C 2.769 179.280 176.870 -0.599 0.000 1.083 123 L CA 1.067 55.561 54.840 -0.576 0.000 0.752 123 L CB -0.722 40.658 42.059 -1.131 0.000 0.899 123 L HN 0.243 nan 8.230 nan 0.000 0.433 124 A N 0.551 123.070 122.820 -0.501 0.000 2.067 124 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 124 A C 1.941 179.468 177.584 -0.094 0.000 1.158 124 A CA 1.464 53.404 52.037 -0.161 0.000 0.661 124 A CB -0.439 18.543 19.000 -0.031 0.000 0.801 124 A HN 0.643 nan 8.150 nan 0.000 0.452 125 E N -1.572 118.564 120.200 -0.108 0.000 2.465 125 E HA 0.395 4.745 4.350 -0.000 0.000 0.195 125 E C 0.800 177.382 176.600 -0.030 0.000 1.028 125 E CA 0.353 56.721 56.400 -0.053 0.000 0.899 125 E CB -0.405 29.267 29.700 -0.046 0.000 1.032 125 E HN 0.642 nan 8.360 nan 0.000 0.468 126 G N 1.102 109.869 108.800 -0.055 0.000 2.132 126 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.234 126 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.234 126 G C -0.263 174.627 174.900 -0.017 0.000 0.989 126 G CA 0.060 45.133 45.100 -0.045 0.000 0.676 126 G HN 0.406 nan 8.290 nan 0.000 0.522 127 F N 2.050 121.915 119.950 -0.142 0.000 2.456 127 F HA 0.652 5.179 4.527 -0.000 0.000 0.358 127 F C 0.722 176.440 175.800 -0.137 0.000 1.095 127 F CA -1.106 56.819 58.000 -0.125 0.000 1.216 127 F CB 0.633 39.556 39.000 -0.129 0.000 1.125 127 F HN -0.007 nan 8.300 nan 0.000 0.549 128 R N 7.033 126.988 120.500 -0.909 0.000 2.587 128 R HA 0.284 4.624 4.340 -0.000 0.000 0.283 128 R C -2.524 173.336 176.300 -0.733 0.000 1.472 128 R CA -1.530 54.190 56.100 -0.634 0.000 1.578 128 R CB 0.076 30.155 30.300 -0.368 0.000 1.130 128 R HN 0.487 nan 8.270 nan 0.000 0.602 129 P HA 0.261 nan 4.420 nan 0.000 0.279 129 P C 0.509 177.578 177.300 -0.385 0.000 1.282 129 P CA -0.569 62.232 63.100 -0.498 0.000 0.788 129 P CB 1.340 32.901 31.700 -0.231 0.000 1.139 130 R N -0.915 119.285 120.500 -0.499 0.000 2.236 130 R HA 0.216 4.556 4.340 -0.000 0.000 0.208 130 R C 1.090 177.246 176.300 -0.240 0.000 1.036 130 R CA 0.769 56.562 56.100 -0.511 0.000 1.001 130 R CB -0.637 29.101 30.300 -0.937 0.000 0.896 130 R HN 0.778 nan 8.270 nan 0.000 0.464 131 G N -1.053 107.727 108.800 -0.033 0.000 2.519 131 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 131 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 131 G C -1.808 173.310 174.900 0.364 0.000 1.507 131 G CA -0.610 44.672 45.100 0.303 0.000 0.806 131 G HN -0.086 nan 8.290 nan 0.000 0.523 132 V N 0.743 120.819 119.914 0.271 0.000 2.760 132 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 132 V C -0.338 175.756 176.094 -0.000 0.000 1.077 132 V CA -0.686 61.685 62.300 0.118 0.000 0.910 132 V CB 1.819 33.624 31.823 -0.030 0.000 1.008 132 V HN 0.695 nan 8.190 nan 0.000 0.424 133 L N 3.887 125.065 121.223 -0.075 0.000 2.287 133 L HA 0.822 5.162 4.340 -0.000 0.000 0.287 133 L C 0.213 176.852 176.870 -0.384 0.000 1.022 133 L CA -0.561 54.066 54.840 -0.356 0.000 0.814 133 L CB 1.716 43.542 42.059 -0.388 0.000 1.217 133 L HN 0.742 nan 8.230 nan 0.000 0.420 134 A N 4.384 126.876 122.820 -0.546 0.000 2.316 134 A HA 0.678 4.997 4.320 -0.000 0.000 0.324 134 A C -0.895 176.489 177.584 -0.333 0.000 1.375 134 A CA -0.317 51.462 52.037 -0.430 0.000 0.882 134 A CB -0.005 18.485 19.000 -0.850 0.000 1.152 134 A HN 0.516 nan 8.150 nan 0.000 0.512 135 F N 2.568 122.480 119.950 -0.063 0.000 2.394 135 F HA 0.383 4.910 4.527 -0.000 0.000 0.340 135 F C 1.488 177.294 175.800 0.010 0.000 1.105 135 F CA -0.099 57.888 58.000 -0.021 0.000 1.124 135 F CB 1.099 40.059 39.000 -0.067 0.000 1.145 135 F HN 0.662 nan 8.300 nan 0.000 0.505 136 I N 0.845 121.517 120.570 0.171 0.000 6.272 136 I HA -0.257 3.913 4.170 -0.000 0.000 0.126 136 I C -0.113 176.129 176.117 0.209 0.000 1.619 136 I CA 0.742 61.991 61.300 -0.085 0.000 2.452 136 I CB -1.871 35.942 38.000 -0.311 0.000 3.064 136 I HN 0.650 nan 8.210 nan 0.000 0.279 137 G N 0.651 109.727 108.800 0.460 0.000 2.911 137 G HA2 0.776 4.736 3.960 -0.000 0.000 0.299 137 G HA3 0.776 4.736 3.960 -0.000 0.000 0.299 137 G C -1.234 174.019 174.900 0.589 0.000 1.283 137 G CA -0.057 45.350 45.100 0.512 0.000 0.805 137 G HN 0.872 nan 8.290 nan 0.000 0.548 138 S N -2.663 113.346 115.700 0.514 0.000 2.567 138 S HA 0.556 5.025 4.470 -0.000 0.000 0.270 138 S C 0.590 175.332 174.600 0.237 0.000 1.152 138 S CA 0.607 59.006 58.200 0.331 0.000 0.835 138 S CB 1.152 64.500 63.200 0.247 0.000 1.115 138 S HN 1.595 nan 8.310 nan 0.000 0.459 139 G N 0.879 109.573 108.800 -0.177 0.000 3.042 139 G HA2 0.323 4.283 3.960 -0.000 0.000 0.212 139 G HA3 0.323 4.283 3.960 -0.000 0.000 0.212 139 G C -0.347 174.403 174.900 -0.250 0.000 1.166 139 G CA 0.093 44.811 45.100 -0.638 0.000 0.767 139 G HN 0.390 nan 8.290 nan 0.000 0.546 140 F N 0.883 120.892 119.950 0.098 0.000 2.522 140 F HA 0.475 5.002 4.527 -0.000 0.000 0.324 140 F C -1.746 173.984 175.800 -0.117 0.000 1.077 140 F CA -2.534 55.494 58.000 0.047 0.000 0.944 140 F CB 2.323 41.291 39.000 -0.053 0.000 1.175 140 F HN -0.175 nan 8.300 nan 0.000 0.468 144 L N 4.188 125.495 121.223 0.140 0.000 2.456 144 L HA 0.233 4.573 4.340 -0.000 0.000 0.277 144 L C -2.172 174.721 176.870 0.038 0.000 1.124 144 L CA -0.882 53.985 54.840 0.045 0.000 0.880 144 L CB -0.134 41.847 42.059 -0.131 0.000 1.192 144 L HN 0.385 nan 8.230 nan 0.000 0.463 145 P HA 0.148 nan 4.420 nan 0.000 0.272 145 P C -1.151 176.163 177.300 0.023 0.000 1.223 145 P CA -0.552 62.577 63.100 0.048 0.000 0.784 145 P CB 0.430 32.172 31.700 0.070 0.000 0.923 146 Q N 0.808 120.615 119.800 0.012 0.000 2.330 146 Q HA 0.368 4.707 4.340 -0.000 0.000 0.279 146 Q C 1.255 177.258 176.000 0.005 0.000 1.024 146 Q CA 1.786 57.591 55.803 0.003 0.000 0.900 146 Q CB -0.329 28.408 28.738 -0.000 0.000 1.221 146 Q HN 0.776 nan 8.270 nan 0.000 0.396 147 G N 2.501 111.302 108.800 0.001 0.000 2.213 147 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 147 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 147 G C -0.259 174.648 174.900 0.010 0.000 0.991 147 G CA -0.040 45.062 45.100 0.003 0.000 0.629 147 G HN 0.559 nan 8.290 nan 0.000 0.517 148 Q N 0.369 120.178 119.800 0.014 0.000 2.314 148 Q HA 0.550 4.890 4.340 -0.000 0.000 0.258 148 Q C 0.026 176.025 176.000 -0.002 0.000 0.954 148 Q CA -0.045 55.772 55.803 0.024 0.000 0.890 148 Q CB 2.053 30.812 28.738 0.035 0.000 1.210 148 Q HN 0.290 nan 8.270 nan 0.000 0.410 149 V N 2.911 122.830 119.914 0.008 0.000 2.448 149 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 149 V C -0.359 175.734 176.094 -0.001 0.000 1.025 149 V CA -0.647 61.651 62.300 -0.003 0.000 0.859 149 V CB 2.095 33.922 31.823 0.007 0.000 0.988 149 V HN 0.476 nan 8.190 nan 0.000 0.431 150 V N 4.810 124.712 119.914 -0.020 0.000 2.443 150 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 150 V C 0.355 176.452 176.094 0.004 0.000 1.021 150 V CA -0.326 61.969 62.300 -0.007 0.000 0.848 150 V CB 1.589 33.380 31.823 -0.053 0.000 0.998 150 V HN 0.981 nan 8.190 nan 0.000 0.424 151 E N 1.130 121.344 120.200 0.024 0.000 2.421 151 E HA 0.058 4.408 4.350 -0.000 0.000 0.209 151 E C 0.325 176.948 176.600 0.038 0.000 0.871 151 E CA -0.246 56.169 56.400 0.025 0.000 1.064 151 E CB 0.509 30.223 29.700 0.023 0.000 1.075 151 E HN 0.747 nan 8.360 nan 0.000 0.513 152 D N 2.351 122.781 120.400 0.051 0.000 2.502 152 D HA -0.037 4.603 4.640 -0.000 0.000 0.249 152 D C -1.769 174.572 176.300 0.068 0.000 1.188 152 D CA -1.352 52.686 54.000 0.062 0.000 0.890 152 D CB 1.223 42.071 40.800 0.080 0.000 1.140 152 D HN -0.100 nan 8.370 nan 0.000 0.505 153 P HA -0.059 nan 4.420 nan 0.000 0.218 153 P C 1.273 178.615 177.300 0.070 0.000 1.148 153 P CA 1.126 64.261 63.100 0.057 0.000 0.822 153 P CB 0.177 31.904 31.700 0.045 0.000 0.784 154 G N -0.522 108.324 108.800 0.076 0.000 2.408 154 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 154 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 154 G C 1.542 176.511 174.900 0.114 0.000 1.150 154 G CA 0.522 45.674 45.100 0.086 0.000 0.776 154 G HN 0.169 nan 8.290 nan 0.000 0.542 155 V N 0.785 120.782 119.914 0.139 0.000 2.488 155 V HA -0.012 4.108 4.120 -0.000 0.000 0.246 155 V C 2.842 179.062 176.094 0.210 0.000 1.046 155 V CA 0.975 63.391 62.300 0.193 0.000 1.053 155 V CB -0.275 31.684 31.823 0.227 0.000 0.679 155 V HN 0.322 nan 8.190 nan 0.000 0.458 156 L N 0.429 121.742 121.223 0.150 0.000 2.083 156 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 156 L C 2.727 179.686 176.870 0.147 0.000 1.083 156 L CA 1.546 56.471 54.840 0.143 0.000 0.752 156 L CB -0.801 41.304 42.059 0.077 0.000 0.899 156 L HN 0.356 nan 8.230 nan 0.000 0.433 157 A N 0.118 123.001 122.820 0.106 0.000 1.972 157 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 157 A C 2.254 179.878 177.584 0.066 0.000 1.169 157 A CA 1.377 53.461 52.037 0.078 0.000 0.635 157 A CB -0.635 18.400 19.000 0.058 0.000 0.810 157 A HN 0.386 nan 8.150 nan 0.000 0.446 158 L N -2.468 118.793 121.223 0.063 0.000 2.141 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 158 L C 2.454 179.257 176.870 -0.111 0.000 1.094 158 L CA 1.242 56.071 54.840 -0.019 0.000 0.763 158 L CB -0.532 41.492 42.059 -0.059 0.000 0.908 158 L HN 0.459 nan 8.230 nan 0.000 0.437 159 Y N -0.564 119.721 120.300 -0.025 0.000 2.337 159 Y HA -0.161 4.389 4.550 -0.000 0.000 0.293 159 Y C 2.840 178.757 175.900 0.029 0.000 1.123 159 Y CA 1.013 59.108 58.100 -0.009 0.000 1.201 159 Y CB -0.062 38.384 38.460 -0.022 0.000 1.011 159 Y HN 0.159 nan 8.280 nan 0.000 0.545 160 Q N 0.267 120.160 119.800 0.156 0.000 2.119 160 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 160 Q C 0.043 176.087 176.000 0.073 0.000 0.972 160 Q CA 1.316 57.182 55.803 0.106 0.000 0.847 160 Q CB 0.066 28.854 28.738 0.083 0.000 0.903 160 Q HN 0.311 nan 8.270 nan 0.000 0.433 161 A N 1.777 124.622 122.820 0.042 0.000 3.127 161 A HA 0.461 4.781 4.320 -0.000 0.000 0.319 161 A C -2.612 174.949 177.584 -0.039 0.000 1.104 161 A CA -1.260 50.784 52.037 0.013 0.000 0.802 161 A CB 0.784 19.791 19.000 0.011 0.000 1.193 161 A HN 0.065 nan 8.150 nan 0.000 0.479 162 P HA 0.076 nan 4.420 nan 0.000 0.268 162 P C -1.656 175.500 177.300 -0.241 0.000 1.208 162 P CA -0.836 62.149 63.100 -0.192 0.000 0.777 162 P CB 0.697 32.180 31.700 -0.361 0.000 0.875 163 P HA -0.221 nan 4.420 nan 0.000 0.216 163 P C 0.956 178.218 177.300 -0.065 0.000 1.150 163 P CA 1.789 64.812 63.100 -0.128 0.000 0.837 163 P CB -0.410 31.176 31.700 -0.190 0.000 0.786 164 A N -0.066 122.543 122.820 -0.351 0.000 2.216 164 A HA -0.076 4.243 4.320 -0.000 0.000 0.214 164 A C 1.980 179.371 177.584 -0.322 0.000 1.160 164 A CA 1.821 53.634 52.037 -0.374 0.000 0.725 164 A CB -1.635 17.008 19.000 -0.595 0.000 0.784 164 A HN 0.400 nan 8.150 nan 0.000 0.472 165 T N -3.478 110.901 114.554 -0.291 0.000 3.129 165 T HA 0.157 4.507 4.350 -0.000 0.000 0.251 165 T C 0.915 175.567 174.700 -0.080 0.000 1.117 165 T CA 0.066 62.109 62.100 -0.095 0.000 1.034 165 T CB -0.218 68.636 68.868 -0.022 0.000 0.968 165 T HN 0.460 nan 8.240 nan 0.000 0.526 166 R N 0.684 121.122 120.500 -0.104 0.000 2.997 166 R HA 0.404 4.744 4.340 -0.000 0.000 0.358 166 R C 1.923 178.113 176.300 -0.185 0.000 1.191 166 R CA -0.248 55.798 56.100 -0.090 0.000 1.113 166 R CB 0.175 30.484 30.300 0.016 0.000 1.433 166 R HN 0.365 nan 8.270 nan 0.000 0.584 167 G N 1.833 110.323 108.800 -0.516 0.000 2.462 167 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 167 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 167 G C 1.409 175.954 174.900 -0.592 0.000 1.121 167 G CA 0.590 45.267 45.100 -0.704 0.000 0.758 167 G HN 0.438 nan 8.290 nan 0.000 0.559 168 E N 1.195 120.886 120.200 -0.848 0.000 2.338 168 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 168 E C 2.163 178.699 176.600 -0.107 0.000 1.007 168 E CA 1.046 57.239 56.400 -0.345 0.000 0.849 168 E CB -0.449 29.119 29.700 -0.221 0.000 0.774 168 E HN 0.366 nan 8.360 nan 0.000 0.506 169 A N 0.030 122.838 122.820 -0.020 0.000 2.218 169 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 169 A C 1.498 179.138 177.584 0.094 0.000 1.168 169 A CA -0.151 51.909 52.037 0.038 0.000 0.804 169 A CB -0.639 18.384 19.000 0.037 0.000 0.834 169 A HN 0.281 nan 8.150 nan 0.000 0.482 170 Y N -0.326 119.909 120.300 -0.107 0.000 2.571 170 Y HA 0.130 4.679 4.550 -0.000 0.000 0.294 170 Y C 2.014 177.826 175.900 -0.147 0.000 1.141 170 Y CA 0.315 58.372 58.100 -0.072 0.000 1.308 170 Y CB 0.064 38.561 38.460 0.062 0.000 1.002 170 Y HN 0.471 nan 8.280 nan 0.000 0.551 171 G N 0.516 109.289 108.800 -0.045 0.000 2.233 171 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.270 171 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.270 171 G C 1.087 175.855 174.900 -0.220 0.000 1.011 171 G CA 0.384 45.407 45.100 -0.129 0.000 0.762 171 G HN 0.986 nan 8.290 nan 0.000 0.511 172 G N -2.525 106.017 108.800 -0.430 0.000 2.203 172 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.263 172 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.263 172 G C 0.571 175.333 174.900 -0.231 0.000 1.012 172 G CA 0.545 45.249 45.100 -0.660 0.000 0.749 172 G HN 1.662 nan 8.290 nan 0.000 0.512 173 V N 1.525 121.404 119.914 -0.060 0.000 2.599 173 V HA 0.187 4.307 4.120 -0.000 0.000 0.300 173 V C -1.098 175.047 176.094 0.086 0.000 1.034 173 V CA -0.556 61.725 62.300 -0.033 0.000 1.115 173 V CB 0.865 32.665 31.823 -0.038 0.000 0.934 173 V HN 0.180 nan 8.190 nan 0.000 0.485 174 P HA 0.137 nan 4.420 nan 0.000 0.262 174 P C -0.835 176.553 177.300 0.146 0.000 1.182 174 P CA 0.130 63.082 63.100 -0.246 0.000 0.761 174 P CB 0.375 31.407 31.700 -1.114 0.000 0.795 175 L N 5.292 126.655 121.223 0.234 0.000 2.476 175 L HA 0.606 4.945 4.340 -0.000 0.000 0.269 175 L C -1.894 174.882 176.870 -0.157 0.000 0.965 175 L CA -0.830 54.035 54.840 0.040 0.000 0.845 175 L CB 1.854 43.883 42.059 -0.050 0.000 1.259 175 L HN 0.103 nan 8.230 nan 0.000 0.403 176 L N 4.859 125.762 121.223 -0.533 0.000 2.325 176 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 176 L C -1.180 175.409 176.870 -0.468 0.000 1.004 176 L CA -0.034 54.358 54.840 -0.748 0.000 0.823 176 L CB 1.142 42.248 42.059 -1.589 0.000 1.236 176 L HN 0.620 nan 8.230 nan 0.000 0.415 177 H N 5.636 124.570 119.070 -0.226 0.000 2.517 177 H HA 0.506 5.062 4.556 -0.000 0.000 0.317 177 H C -1.160 174.138 175.328 -0.049 0.000 1.080 177 H CA -0.263 55.731 56.048 -0.091 0.000 1.301 177 H CB 1.626 31.398 29.762 0.018 0.000 1.425 177 H HN 0.519 nan 8.280 nan 0.000 0.471 178 L N 4.130 125.377 121.223 0.041 0.000 2.333 178 L HA 0.326 4.666 4.340 -0.000 0.000 0.280 178 L C -0.257 176.793 176.870 0.299 0.000 1.004 178 L CA -0.294 54.655 54.840 0.181 0.000 0.820 178 L CB 1.640 43.728 42.059 0.049 0.000 1.247 178 L HN 0.619 nan 8.230 nan 0.000 0.416 179 H N 0.413 119.576 119.070 0.154 0.000 3.008 179 H HA 0.739 5.295 4.556 -0.000 0.000 0.354 179 H C -0.443 174.909 175.328 0.040 0.000 1.252 179 H CA -0.482 55.633 56.048 0.112 0.000 1.117 179 H CB 2.140 31.950 29.762 0.081 0.000 1.857 179 H HN 0.668 nan 8.280 nan 0.000 0.547 180 G N 0.000 108.818 108.800 0.030 0.000 2.356 180 G HA2 0.339 4.299 3.960 -0.000 0.000 0.322 180 G HA3 0.339 4.299 3.960 -0.000 0.000 0.322 180 G C 0.746 175.700 174.900 0.091 0.000 1.125 180 G CA -0.007 45.110 45.100 0.030 0.000 0.885 180 G HN 0.686 nan 8.290 nan 0.000 0.467 181 S N 1.957 117.674 115.700 0.028 0.000 2.419 181 S HA -0.079 4.390 4.470 -0.000 0.000 0.233 181 S C 1.551 176.149 174.600 -0.005 0.000 1.016 181 S CA 0.484 58.698 58.200 0.023 0.000 0.974 181 S CB 0.021 63.214 63.200 -0.012 0.000 0.786 181 S HN 0.437 nan 8.310 nan 0.000 0.492 182 R N 1.674 122.138 120.500 -0.060 0.000 2.480 182 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 182 R C -0.433 175.592 176.300 -0.459 0.000 1.008 182 R CA -0.109 55.868 56.100 -0.205 0.000 1.090 182 R CB -0.745 29.482 30.300 -0.122 0.000 1.234 182 R HN 0.459 nan 8.270 nan 0.000 0.549 183 D N 0.715 120.989 120.400 -0.209 0.000 2.383 183 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 183 D C 0.595 176.769 176.300 -0.210 0.000 1.166 183 D CA 0.301 54.213 54.000 -0.147 0.000 0.879 183 D CB 0.671 41.508 40.800 0.062 0.000 1.164 183 D HN 0.190 nan 8.370 nan 0.000 0.462 184 H N 3.701 122.809 119.070 0.063 0.000 2.705 184 H HA 0.160 4.716 4.556 -0.000 0.000 0.269 184 H C 1.626 176.946 175.328 -0.014 0.000 0.998 184 H CA -0.020 56.046 56.048 0.031 0.000 1.193 184 H CB 0.704 30.479 29.762 0.021 0.000 1.485 184 H HN 0.442 nan 8.280 nan 0.000 0.521 185 I N 0.413 120.970 120.570 -0.022 0.000 2.277 185 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 185 I C 0.354 176.412 176.117 -0.099 0.000 1.094 185 I CA 0.849 62.041 61.300 -0.180 0.000 1.393 185 I CB 0.465 38.101 38.000 -0.607 0.000 1.078 185 I HN -0.135 nan 8.210 nan 0.000 0.417 186 V N 2.699 122.600 119.914 -0.020 0.000 2.305 186 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 186 V C -2.419 173.842 176.094 0.280 0.000 1.020 186 V CA -1.611 60.795 62.300 0.178 0.000 0.811 186 V CB 0.743 32.765 31.823 0.331 0.000 1.031 186 V HN -0.015 nan 8.190 nan 0.000 0.439 187 P HA 0.027 nan 4.420 nan 0.000 0.266 187 P C 0.970 178.314 177.300 0.073 0.000 1.195 187 P CA -0.090 63.092 63.100 0.136 0.000 0.768 187 P CB 0.817 32.565 31.700 0.081 0.000 0.838 188 L N 4.590 125.834 121.223 0.034 0.000 2.089 188 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 188 L C 2.042 178.796 176.870 -0.194 0.000 1.079 188 L CA 2.481 57.222 54.840 -0.164 0.000 0.758 188 L CB -1.291 40.733 42.059 -0.058 0.000 0.891 188 L HN 0.435 nan 8.230 nan 0.000 0.433 189 A N -0.926 121.836 122.820 -0.097 0.000 2.019 189 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 189 A C 1.493 178.998 177.584 -0.131 0.000 1.164 189 A CA 0.649 52.623 52.037 -0.104 0.000 0.644 189 A CB -0.437 18.523 19.000 -0.068 0.000 0.805 189 A HN 0.364 nan 8.150 nan 0.000 0.449 193 K N 1.422 121.747 120.400 -0.124 0.000 2.097 193 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 193 K C 1.688 178.317 176.600 0.048 0.000 1.049 193 K CA 1.877 58.091 56.287 -0.122 0.000 0.933 193 K CB 0.049 32.370 32.500 -0.299 0.000 0.717 193 K HN 0.002 nan 8.250 nan 0.000 0.442 194 T N 1.677 116.275 114.554 0.074 0.000 2.708 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 194 T C 1.677 176.395 174.700 0.030 0.000 1.037 194 T CA 1.140 63.324 62.100 0.141 0.000 1.146 194 T CB -0.112 68.697 68.868 -0.099 0.000 0.865 194 T HN 0.071 nan 8.240 nan 0.000 0.435 195 L N 0.997 122.184 121.223 -0.061 0.000 2.093 195 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 195 L C 2.501 179.358 176.870 -0.022 0.000 1.085 195 L CA 1.479 56.286 54.840 -0.055 0.000 0.755 195 L CB -0.718 41.294 42.059 -0.078 0.000 0.904 195 L HN 0.170 nan 8.230 nan 0.000 0.435 196 E N -0.322 119.872 120.200 -0.010 0.000 2.150 196 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 196 E C 2.174 178.795 176.600 0.034 0.000 0.985 196 E CA 1.219 57.620 56.400 0.001 0.000 0.814 196 E CB -0.112 29.579 29.700 -0.015 0.000 0.752 196 E HN 0.365 nan 8.360 nan 0.000 0.466 197 A N 0.091 122.962 122.820 0.086 0.000 1.968 197 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 197 A C 2.183 179.831 177.584 0.107 0.000 1.169 197 A CA 1.085 53.198 52.037 0.127 0.000 0.638 197 A CB -0.414 18.736 19.000 0.250 0.000 0.812 197 A HN 0.333 nan 8.150 nan 0.000 0.446 198 L N -1.331 119.925 121.223 0.056 0.000 2.307 198 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 198 L C 2.557 179.515 176.870 0.147 0.000 1.099 198 L CA 0.728 55.612 54.840 0.073 0.000 0.816 198 L CB -0.390 41.615 42.059 -0.090 0.000 0.952 198 L HN 0.473 nan 8.230 nan 0.000 0.455 199 R N 1.265 121.799 120.500 0.056 0.000 2.134 199 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 199 R C -0.628 175.698 176.300 0.043 0.000 1.143 199 R CA 2.216 58.348 56.100 0.054 0.000 0.957 199 R CB -1.307 29.002 30.300 0.014 0.000 0.867 199 R HN 0.239 nan 8.270 nan 0.000 0.441 200 P HA -0.092 nan 4.420 nan 0.000 0.225 200 P C 0.167 177.304 177.300 -0.271 0.000 1.148 200 P CA 1.179 64.154 63.100 -0.208 0.000 0.779 200 P CB -0.049 31.446 31.700 -0.342 0.000 0.780 201 H N -3.322 115.788 119.070 0.067 0.000 2.551 201 H HA 0.190 4.746 4.556 -0.000 0.000 0.271 201 H C -0.073 175.224 175.328 -0.052 0.000 0.984 201 H CA 0.316 56.371 56.048 0.012 0.000 1.164 201 H CB 0.037 29.791 29.762 -0.014 0.000 1.437 201 H HN 0.234 nan 8.280 nan 0.000 0.550 202 Y N 1.636 121.964 120.300 0.048 0.000 2.525 202 Y HA 0.214 4.764 4.550 -0.000 0.000 0.365 202 Y C -1.534 174.382 175.900 0.026 0.000 0.929 202 Y CA -2.138 55.985 58.100 0.039 0.000 1.196 202 Y CB 1.018 39.503 38.460 0.042 0.000 1.232 202 Y HN 0.085 nan 8.280 nan 0.000 0.613 203 P HA -0.121 nan 4.420 nan 0.000 0.234 203 P C 0.103 177.442 177.300 0.065 0.000 1.167 203 P CA 1.295 64.427 63.100 0.054 0.000 0.763 203 P CB 0.510 32.218 31.700 0.014 0.000 0.835 204 E N -0.142 120.106 120.200 0.079 0.000 2.685 204 E HA 0.330 4.680 4.350 -0.000 0.000 0.208 204 E C 0.934 177.621 176.600 0.146 0.000 0.996 204 E CA -0.104 56.349 56.400 0.089 0.000 1.054 204 E CB 0.402 30.135 29.700 0.056 0.000 1.075 204 E HN 0.160 nan 8.360 nan 0.000 0.460 205 G N 2.458 111.365 108.800 0.179 0.000 2.562 205 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.250 205 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.250 205 G C 0.245 175.319 174.900 0.291 0.000 1.269 205 G CA -0.014 45.219 45.100 0.222 0.000 0.919 205 G HN 0.366 nan 8.290 nan 0.000 0.574 206 R N -2.978 117.711 120.500 0.314 0.000 3.840 206 R HA -0.183 4.156 4.340 -0.000 0.000 0.464 206 R C 0.217 176.672 176.300 0.257 0.000 0.986 206 R CA 1.328 57.583 56.100 0.257 0.000 1.305 206 R CB -1.701 28.552 30.300 -0.080 0.000 1.950 206 R HN 0.964 nan 8.270 nan 0.000 0.526 207 L N 0.698 122.022 121.223 0.168 0.000 2.307 207 L HA 0.813 5.153 4.340 -0.000 0.000 0.284 207 L C -0.207 176.714 176.870 0.084 0.000 1.023 207 L CA 0.000 54.804 54.840 -0.060 0.000 0.810 207 L CB 1.812 43.667 42.059 -0.340 0.000 1.231 207 L HN 0.235 nan 8.230 nan 0.000 0.423 208 A N 4.607 127.461 122.820 0.056 0.000 2.609 208 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 208 A C -1.404 176.184 177.584 0.006 0.000 1.096 208 A CA -0.791 51.290 52.037 0.073 0.000 0.684 208 A CB 1.728 20.845 19.000 0.194 0.000 1.282 208 A HN 0.689 nan 8.150 nan 0.000 0.412 209 R N -0.338 120.188 120.500 0.044 0.000 2.744 209 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 209 R C -1.949 174.425 176.300 0.124 0.000 0.977 209 R CA -0.558 55.579 56.100 0.061 0.000 0.906 209 R CB 1.682 32.000 30.300 0.031 0.000 1.197 209 R HN 0.843 nan 8.270 nan 0.000 0.463 210 F N 2.066 122.007 119.950 -0.015 0.000 2.536 210 F HA 0.521 5.047 4.527 -0.000 0.000 0.322 210 F C -1.734 174.092 175.800 0.043 0.000 1.144 210 F CA -0.763 57.238 58.000 0.001 0.000 0.924 210 F CB 2.053 41.039 39.000 -0.024 0.000 1.181 210 F HN 0.288 nan 8.300 nan 0.000 0.438 211 V N 5.649 125.126 119.914 -0.729 0.000 2.444 211 V HA 0.327 4.447 4.120 -0.000 0.000 0.294 211 V C -0.569 175.079 176.094 -0.744 0.000 1.022 211 V CA -0.841 61.153 62.300 -0.510 0.000 0.850 211 V CB 1.635 33.329 31.823 -0.215 0.000 0.992 211 V HN 0.768 nan 8.190 nan 0.000 0.426 212 E N 3.055 122.959 120.200 -0.493 0.000 2.115 212 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 212 E C -0.451 176.075 176.600 -0.123 0.000 0.987 212 E CA -0.592 55.645 56.400 -0.272 0.000 0.797 212 E CB 1.036 30.725 29.700 -0.020 0.000 1.086 212 E HN 0.692 nan 8.360 nan 0.000 0.397 213 E N 2.698 122.837 120.200 -0.100 0.000 2.324 213 E HA 0.252 4.602 4.350 -0.000 0.000 0.271 213 E C 0.716 177.302 176.600 -0.023 0.000 1.028 213 E CA 1.458 57.826 56.400 -0.054 0.000 0.890 213 E CB 0.787 30.460 29.700 -0.045 0.000 1.004 213 E HN 0.759 nan 8.360 nan 0.000 0.431 214 G N 2.670 111.461 108.800 -0.015 0.000 2.241 214 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 214 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 214 G C 0.470 175.367 174.900 -0.004 0.000 0.998 214 G CA 0.036 45.134 45.100 -0.004 0.000 0.621 214 G HN 0.899 nan 8.290 nan 0.000 0.519 215 A N 0.434 123.252 122.820 -0.005 0.000 2.366 215 A HA 0.787 5.107 4.320 -0.000 0.000 0.249 215 A C 1.167 178.738 177.584 -0.020 0.000 1.084 215 A CA 1.295 53.332 52.037 -0.001 0.000 0.794 215 A CB 0.595 19.605 19.000 0.017 0.000 1.034 215 A HN 1.720 nan 8.150 nan 0.000 0.491 216 G N -1.221 107.567 108.800 -0.020 0.000 3.099 216 G HA2 0.398 4.358 3.960 -0.000 0.000 0.151 216 G HA3 0.398 4.358 3.960 -0.000 0.000 0.151 216 G C -0.377 174.522 174.900 -0.001 0.000 1.265 216 G CA -0.236 44.846 45.100 -0.030 0.000 0.981 216 G HN 0.861 nan 8.290 nan 0.000 0.601 217 H N 0.560 119.590 119.070 -0.066 0.000 2.768 217 H HA 0.472 5.028 4.556 -0.000 0.000 0.219 217 H C 0.036 175.354 175.328 -0.016 0.000 1.898 217 H CA 0.391 56.408 56.048 -0.051 0.000 1.313 217 H CB -0.780 28.974 29.762 -0.012 0.000 1.701 217 H HN 0.515 nan 8.280 nan 0.000 0.534 218 T N -0.364 114.103 114.554 -0.145 0.000 2.900 218 T HA 0.245 4.595 4.350 -0.000 0.000 0.303 218 T C -0.691 173.931 174.700 -0.131 0.000 1.142 218 T CA -1.122 60.903 62.100 -0.126 0.000 1.007 218 T CB 1.274 70.118 68.868 -0.040 0.000 1.156 218 T HN 0.280 nan 8.240 nan 0.000 0.490 219 L N 3.847 124.968 121.223 -0.170 0.000 2.302 219 L HA 0.428 4.768 4.340 -0.000 0.000 0.285 219 L C 0.772 177.553 176.870 -0.149 0.000 1.090 219 L CA -0.372 54.340 54.840 -0.214 0.000 0.866 219 L CB 0.143 41.931 42.059 -0.451 0.000 1.244 219 L HN 1.092 nan 8.230 nan 0.000 0.435 220 T N 1.089 115.620 114.554 -0.037 0.000 2.828 220 T HA 0.319 4.669 4.350 -0.000 0.000 0.290 220 T C -1.696 173.002 174.700 -0.002 0.000 1.019 220 T CA -1.486 60.612 62.100 -0.003 0.000 1.031 220 T CB 1.095 69.998 68.868 0.059 0.000 1.001 220 T HN 0.340 nan 8.240 nan 0.000 0.531 221 P HA 0.047 nan 4.420 nan 0.000 0.217 221 P C 0.806 178.124 177.300 0.031 0.000 1.150 221 P CA 0.162 63.264 63.100 0.003 0.000 0.832 221 P CB -0.070 31.634 31.700 0.006 0.000 0.787 225 R N 1.105 121.640 120.500 0.058 0.000 2.096 225 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 225 R C 1.666 177.885 176.300 -0.136 0.000 1.127 225 R CA 2.500 58.574 56.100 -0.045 0.000 0.968 225 R CB -0.791 29.479 30.300 -0.050 0.000 0.861 225 R HN 0.335 nan 8.270 nan 0.000 0.440 226 V N -0.138 119.638 119.914 -0.231 0.000 2.427 226 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 226 V C 2.205 178.183 176.094 -0.193 0.000 1.051 226 V CA 1.944 64.040 62.300 -0.340 0.000 1.048 226 V CB -0.839 30.471 31.823 -0.854 0.000 0.666 226 V HN 0.623 nan 8.190 nan 0.000 0.456 227 G N -0.220 108.518 108.800 -0.103 0.000 2.422 227 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 227 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 227 G C 1.560 176.413 174.900 -0.079 0.000 1.140 227 G CA 0.963 46.041 45.100 -0.037 0.000 0.775 227 G HN 0.451 nan 8.290 nan 0.000 0.545 228 L N 1.237 122.290 121.223 -0.283 0.000 2.093 228 L HA 0.236 4.575 4.340 -0.000 0.000 0.208 228 L C 2.975 179.645 176.870 -0.334 0.000 1.085 228 L CA 1.927 56.363 54.840 -0.673 0.000 0.755 228 L CB -0.572 40.941 42.059 -0.910 0.000 0.904 228 L HN 0.208 nan 8.230 nan 0.000 0.435 229 A N -1.003 121.709 122.820 -0.180 0.000 1.898 229 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 229 A C 2.260 179.843 177.584 -0.003 0.000 1.181 229 A CA 1.724 53.708 52.037 -0.088 0.000 0.620 229 A CB -1.128 17.827 19.000 -0.074 0.000 0.819 229 A HN 0.519 nan 8.150 nan 0.000 0.442 230 F N 0.644 120.529 119.950 -0.108 0.000 2.102 230 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 230 F C 1.963 177.809 175.800 0.077 0.000 1.105 230 F CA 1.729 59.739 58.000 0.017 0.000 1.239 230 F CB -0.178 38.845 39.000 0.039 0.000 0.991 230 F HN 0.135 nan 8.300 nan 0.000 0.474 231 L N -0.113 121.149 121.223 0.065 0.000 2.046 231 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 231 L C 2.363 179.136 176.870 -0.160 0.000 1.077 231 L CA 1.714 56.395 54.840 -0.265 0.000 0.747 231 L CB -0.850 40.802 42.059 -0.679 0.000 0.896 231 L HN 0.191 nan 8.230 nan 0.000 0.432 232 E N -0.897 119.262 120.200 -0.068 0.000 2.106 232 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 232 E C 2.018 178.575 176.600 -0.072 0.000 0.984 232 E CA 1.180 57.589 56.400 0.015 0.000 0.806 232 E CB -0.172 29.538 29.700 0.016 0.000 0.750 232 E HN 0.500 nan 8.360 nan 0.000 0.458 233 H N -0.373 118.551 119.070 -0.245 0.000 2.319 233 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 233 H C 1.493 176.513 175.328 -0.513 0.000 1.092 233 H CA 1.973 57.757 56.048 -0.439 0.000 1.302 233 H CB -0.248 29.117 29.762 -0.661 0.000 1.373 233 H HN 0.186 nan 8.280 nan 0.000 0.497 234 W N -0.497 120.709 121.300 -0.155 0.000 2.467 234 W HA -0.020 4.640 4.660 -0.000 0.000 0.275 234 W C 2.165 178.733 176.519 0.082 0.000 1.239 234 W CA 0.285 57.583 57.345 -0.078 0.000 1.266 234 W CB -0.120 29.355 29.460 0.026 0.000 1.112 234 W HN 0.250 nan 8.180 nan 0.000 0.576 235 L N 0.862 122.286 121.223 0.334 0.000 2.093 235 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 235 L C 1.764 178.687 176.870 0.089 0.000 1.085 235 L CA 2.022 57.066 54.840 0.340 0.000 0.755 235 L CB -0.656 41.569 42.059 0.276 0.000 0.904 235 L HN -0.023 nan 8.230 nan 0.000 0.435 236 E N -0.124 120.049 120.200 -0.045 0.000 2.435 236 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 236 E C 0.821 177.330 176.600 -0.151 0.000 1.029 236 E CA 0.266 56.603 56.400 -0.106 0.000 0.865 236 E CB -0.027 29.586 29.700 -0.144 0.000 0.833 236 E HN 0.556 nan 8.360 nan 0.000 0.510 237 A N 1.659 124.364 122.820 -0.191 0.000 2.462 237 A HA 0.245 4.564 4.320 -0.000 0.000 0.243 237 A C 0.313 177.864 177.584 -0.056 0.000 1.076 237 A CA 0.076 51.999 52.037 -0.190 0.000 0.773 237 A CB 0.405 19.292 19.000 -0.188 0.000 1.010 237 A HN -0.009 nan 8.150 nan 0.000 0.493 238 R N 0.000 120.469 120.500 -0.052 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 238 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535