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_B 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 0.000 176.343 176.300 0.072 0.000 1.140 -5 M CA 0.000 55.339 55.300 0.064 0.000 0.988 -5 M CB 0.000 32.621 32.600 0.035 0.000 1.302 -4 D N 3.652 124.104 120.400 0.087 0.000 2.368 -4 D HA 0.329 4.954 4.640 -0.025 0.000 0.240 -4 D C -1.605 174.803 176.300 0.181 0.000 1.169 -4 D CA -0.891 53.190 54.000 0.134 0.000 0.906 -4 D CB 1.034 41.939 40.800 0.176 0.000 1.187 -4 D HN 0.085 nan 8.370 nan 0.000 0.435 -3 P HA -0.116 nan 4.420 nan 0.000 0.215 -3 P C 1.079 178.453 177.300 0.124 0.000 1.153 -3 P CA 1.051 64.220 63.100 0.114 0.000 0.853 -3 P CB 0.305 32.052 31.700 0.079 0.000 0.788 -2 E N -1.961 118.324 120.200 0.141 0.000 2.204 -2 E HA -0.089 4.246 4.350 -0.025 0.000 0.194 -2 E C 0.486 177.091 176.600 0.007 0.000 0.989 -2 E CA 0.296 56.722 56.400 0.043 0.000 0.824 -2 E CB -0.124 29.562 29.700 -0.022 0.000 0.756 -2 E HN 0.155 nan 8.360 nan 0.000 0.477 2 S N -0.576 115.151 115.700 0.045 0.000 2.603 2 S HA 0.078 4.533 4.470 -0.025 0.000 0.220 2 S C 0.903 175.503 174.600 -0.000 0.000 0.967 2 S CA 0.419 58.624 58.200 0.008 0.000 0.920 2 S CB -0.551 62.634 63.200 -0.024 0.000 0.773 2 S HN 0.526 nan 8.310 nan 0.000 0.529 3 T N 0.292 114.865 114.554 0.032 0.000 2.943 3 T HA 0.657 4.992 4.350 -0.025 0.000 0.284 3 T C -2.829 171.904 174.700 0.054 0.000 1.015 3 T CA -2.056 60.063 62.100 0.031 0.000 1.042 3 T CB 0.690 69.620 68.868 0.104 0.000 1.055 3 T HN -0.015 nan 8.240 nan 0.000 0.500 4 P HA 0.211 nan 4.420 nan 0.000 0.271 4 P C 0.020 177.457 177.300 0.228 0.000 1.238 4 P CA -0.608 62.520 63.100 0.047 0.000 0.794 4 P CB 0.312 31.953 31.700 -0.098 0.000 0.959 5 L N 0.807 122.148 121.223 0.197 0.000 2.476 5 L HA 0.183 4.508 4.340 -0.025 0.000 0.264 5 L C -1.822 175.229 176.870 0.302 0.000 1.224 5 L CA -1.731 53.235 54.840 0.210 0.000 0.821 5 L CB -0.687 41.454 42.059 0.137 0.000 1.101 5 L HN 0.266 nan 8.230 nan 0.000 0.488 6 P HA 0.041 nan 4.420 nan 0.000 0.270 6 P C -0.943 176.426 177.300 0.116 0.000 1.223 6 P CA -0.290 62.846 63.100 0.058 0.000 0.785 6 P CB 0.523 32.255 31.700 0.052 0.000 0.923 7 A N 3.022 125.867 122.820 0.042 0.000 2.454 7 A HA 0.365 4.670 4.320 -0.025 0.000 0.260 7 A C -0.038 177.627 177.584 0.134 0.000 1.106 7 A CA 0.138 52.274 52.037 0.165 0.000 0.780 7 A CB -0.808 18.319 19.000 0.211 0.000 1.044 7 A HN 0.458 nan 8.150 nan 0.000 0.498 8 I N 2.907 123.559 120.570 0.136 0.000 2.498 8 I HA 0.256 4.411 4.170 -0.025 0.000 0.290 8 I C -0.664 175.529 176.117 0.128 0.000 1.032 8 I CA -0.801 60.571 61.300 0.121 0.000 1.073 8 I CB 2.327 40.386 38.000 0.098 0.000 1.251 8 I HN 0.306 nan 8.210 nan 0.000 0.426 9 V N 8.172 128.179 119.914 0.156 0.000 2.320 9 V HA 0.246 4.352 4.120 -0.025 0.000 0.265 9 V C -1.921 174.284 176.094 0.185 0.000 1.048 9 V CA -1.547 60.847 62.300 0.158 0.000 0.865 9 V CB 0.389 32.298 31.823 0.144 0.000 1.043 9 V HN 0.547 nan 8.190 nan 0.000 0.474 10 P HA 0.211 nan 4.420 nan 0.000 0.272 10 P C -0.236 177.129 177.300 0.108 0.000 1.223 10 P CA -0.152 63.007 63.100 0.098 0.000 0.784 10 P CB 0.978 32.721 31.700 0.071 0.000 0.923 11 A N 1.984 124.851 122.820 0.079 0.000 2.477 11 A HA 0.391 4.697 4.320 -0.025 0.000 0.246 11 A C 1.631 179.254 177.584 0.066 0.000 1.078 11 A CA 0.264 52.344 52.037 0.072 0.000 0.770 11 A CB -0.265 18.764 19.000 0.047 0.000 1.011 11 A HN 0.600 nan 8.150 nan 0.000 0.494 12 A N 3.381 126.241 122.820 0.067 0.000 1.873 12 A HA -0.013 4.292 4.320 -0.025 0.000 0.215 12 A C 1.652 179.268 177.584 0.053 0.000 1.186 12 A CA 0.974 53.044 52.037 0.055 0.000 0.616 12 A CB -0.220 18.811 19.000 0.052 0.000 0.823 12 A HN 0.854 nan 8.150 nan 0.000 0.442 13 R N -0.090 120.448 120.500 0.064 0.000 2.519 13 R HA 0.330 4.655 4.340 -0.025 0.000 0.244 13 R C -0.461 175.873 176.300 0.056 0.000 1.241 13 R CA -0.729 55.407 56.100 0.060 0.000 1.120 13 R CB 0.123 30.467 30.300 0.073 0.000 1.333 13 R HN 0.226 nan 8.270 nan 0.000 0.587 14 K N 0.873 121.302 120.400 0.047 0.000 2.448 14 K HA 0.118 4.424 4.320 -0.025 0.000 0.278 14 K C -0.166 176.465 176.600 0.050 0.000 1.009 14 K CA -0.110 56.201 56.287 0.039 0.000 0.995 14 K CB 0.595 33.111 32.500 0.027 0.000 0.917 14 K HN 0.531 nan 8.250 nan 0.000 0.481 15 A N 2.240 125.082 122.820 0.037 0.000 2.454 15 A HA 0.097 4.402 4.320 -0.025 0.000 0.260 15 A C 0.958 178.562 177.584 0.035 0.000 1.106 15 A CA -0.160 51.896 52.037 0.032 0.000 0.780 15 A CB -0.082 18.918 19.000 0.001 0.000 1.044 15 A HN 0.838 nan 8.150 nan 0.000 0.498 16 T N -1.080 113.514 114.554 0.067 0.000 3.084 16 T HA 0.606 4.941 4.350 -0.025 0.000 0.270 16 T C 0.207 174.936 174.700 0.048 0.000 1.008 16 T CA 0.523 62.653 62.100 0.050 0.000 0.900 16 T CB -0.199 68.695 68.868 0.043 0.000 1.084 16 T HN 1.729 nan 8.240 nan 0.000 0.538 17 A N 0.275 123.110 122.820 0.024 0.000 2.610 17 A HA 0.953 5.258 4.320 -0.025 0.000 0.291 17 A C -1.348 176.160 177.584 -0.127 0.000 1.086 17 A CA -0.630 51.387 52.037 -0.033 0.000 0.677 17 A CB 1.104 20.108 19.000 0.006 0.000 1.278 17 A HN 1.061 nan 8.150 nan 0.000 0.414 18 A N -0.300 122.423 122.820 -0.162 0.000 2.572 18 A HA 0.758 5.064 4.320 -0.025 0.000 0.295 18 A C -1.510 175.916 177.584 -0.263 0.000 1.072 18 A CA -0.478 51.416 52.037 -0.238 0.000 0.691 18 A CB 1.515 20.425 19.000 -0.152 0.000 1.291 18 A HN 1.606 nan 8.150 nan 0.000 0.404 19 V N 2.087 121.779 119.914 -0.371 0.000 2.409 19 V HA 0.411 4.516 4.120 -0.025 0.000 0.291 19 V C -0.576 175.396 176.094 -0.203 0.000 1.020 19 V CA -0.140 61.992 62.300 -0.281 0.000 0.848 19 V CB 1.329 32.939 31.823 -0.354 0.000 0.990 19 V HN 0.683 nan 8.190 nan 0.000 0.430 20 I N 5.610 126.101 120.570 -0.132 0.000 2.307 20 I HA 0.406 4.562 4.170 -0.025 0.000 0.289 20 I C -0.862 175.197 176.117 -0.097 0.000 1.021 20 I CA -0.192 61.045 61.300 -0.104 0.000 1.224 20 I CB 0.945 38.877 38.000 -0.113 0.000 1.376 20 I HN 0.524 nan 8.210 nan 0.000 0.470 21 F N 7.701 127.514 119.950 -0.227 0.000 2.477 21 F HA 0.553 5.065 4.527 -0.025 0.000 0.335 21 F C -0.965 174.736 175.800 -0.165 0.000 1.130 21 F CA -0.652 57.197 58.000 -0.252 0.000 0.948 21 F CB 1.098 39.883 39.000 -0.359 0.000 1.154 21 F HN 0.174 nan 8.300 nan 0.000 0.439 22 L N 6.916 127.713 121.223 -0.711 0.000 2.265 22 L HA 0.319 4.645 4.340 -0.025 0.000 0.289 22 L C -0.086 176.621 176.870 -0.273 0.000 1.033 22 L CA -1.017 53.552 54.840 -0.452 0.000 0.814 22 L CB 0.650 42.201 42.059 -0.847 0.000 1.203 22 L HN 0.709 nan 8.230 nan 0.000 0.423 23 H N 1.368 120.625 119.070 0.312 0.000 2.703 23 H HA 0.582 5.123 4.556 -0.025 0.000 0.377 23 H C 0.370 175.989 175.328 0.485 0.000 1.392 23 H CA -0.165 56.124 56.048 0.401 0.000 1.458 23 H CB 0.591 30.703 29.762 0.583 0.000 1.529 23 H HN 0.548 nan 8.280 nan 0.000 0.619 24 G N -0.803 108.440 108.800 0.739 0.000 2.795 24 G HA2 0.320 4.265 3.960 -0.025 0.000 0.267 24 G HA3 0.320 4.265 3.960 -0.025 0.000 0.267 24 G C 0.556 175.776 174.900 0.534 0.000 1.362 24 G CA -0.859 44.559 45.100 0.530 0.000 1.048 24 G HN 0.610 nan 8.290 nan 0.000 0.547 25 L N 0.052 121.489 121.223 0.357 0.000 2.072 25 L HA 0.089 4.414 4.340 -0.025 0.000 0.205 25 L C 2.751 179.790 176.870 0.281 0.000 1.079 25 L CA 1.166 56.156 54.840 0.251 0.000 0.752 25 L CB -0.319 41.832 42.059 0.153 0.000 0.906 25 L HN 0.603 nan 8.230 nan 0.000 0.436 26 G N 0.185 109.210 108.800 0.375 0.000 3.094 26 G HA2 -0.019 3.926 3.960 -0.025 0.000 0.208 26 G HA3 -0.019 3.926 3.960 -0.025 0.000 0.208 26 G C -0.047 175.001 174.900 0.246 0.000 1.189 26 G CA 0.210 45.501 45.100 0.318 0.000 0.856 26 G HN 0.536 nan 8.290 nan 0.000 0.510 27 D N -1.758 118.784 120.400 0.237 0.000 2.755 27 D HA 0.270 4.896 4.640 -0.025 0.000 0.277 27 D C -0.790 175.519 176.300 0.015 0.000 1.261 27 D CA -0.454 53.633 54.000 0.146 0.000 0.759 27 D CB 0.599 41.537 40.800 0.229 0.000 1.279 27 D HN 0.089 nan 8.370 nan 0.000 0.420 28 T N -4.297 110.235 114.554 -0.038 0.000 2.930 28 T HA 0.582 4.917 4.350 -0.025 0.000 0.290 28 T C 1.232 176.008 174.700 0.127 0.000 1.052 28 T CA -0.192 61.800 62.100 -0.181 0.000 1.017 28 T CB 1.606 70.455 68.868 -0.031 0.000 1.137 28 T HN 0.513 nan 8.240 nan 0.000 0.511 29 G N -0.019 108.875 108.800 0.158 0.000 2.418 29 G HA2 -0.258 3.687 3.960 -0.025 0.000 0.217 29 G HA3 -0.258 3.687 3.960 -0.025 0.000 0.217 29 G C 1.280 176.360 174.900 0.300 0.000 1.158 29 G CA 1.305 46.614 45.100 0.348 0.000 0.771 29 G HN 1.010 nan 8.290 nan 0.000 0.545 30 H N 0.823 120.010 119.070 0.195 0.000 2.352 30 H HA -0.032 4.509 4.556 -0.024 0.000 0.299 30 H C 2.651 178.017 175.328 0.063 0.000 1.097 30 H CA 2.115 58.240 56.048 0.130 0.000 1.311 30 H CB -0.587 29.231 29.762 0.094 0.000 1.377 30 H HN 0.233 nan 8.280 nan 0.000 0.504 31 G N -0.840 107.903 108.800 -0.094 0.000 2.418 31 G HA2 -0.265 3.680 3.960 -0.025 0.000 0.217 31 G HA3 -0.265 3.680 3.960 -0.025 0.000 0.217 31 G C 1.384 176.075 174.900 -0.348 0.000 1.158 31 G CA 0.648 45.568 45.100 -0.300 0.000 0.771 31 G HN 0.534 nan 8.290 nan 0.000 0.545 32 W N 0.866 122.139 121.300 -0.046 0.000 2.436 32 W HA 0.234 4.878 4.660 -0.026 0.000 0.284 32 W C 2.938 179.477 176.519 0.034 0.000 1.225 32 W CA 0.662 58.001 57.345 -0.009 0.000 1.271 32 W CB 0.120 29.698 29.460 0.197 0.000 1.114 32 W HN 0.264 nan 8.180 nan 0.000 0.559 33 A N 0.198 123.132 122.820 0.190 0.000 1.898 33 A HA -0.174 4.131 4.320 -0.025 0.000 0.216 33 A C 1.882 179.448 177.584 -0.030 0.000 1.181 33 A CA 1.437 53.548 52.037 0.124 0.000 0.620 33 A CB -0.501 18.555 19.000 0.094 0.000 0.819 33 A HN 0.152 nan 8.150 nan 0.000 0.442 34 E N 0.122 120.201 120.200 -0.202 0.000 2.110 34 E HA -0.131 4.204 4.350 -0.025 0.000 0.193 34 E C 2.319 178.784 176.600 -0.226 0.000 0.988 34 E CA 1.188 57.447 56.400 -0.235 0.000 0.804 34 E CB -0.543 28.959 29.700 -0.330 0.000 0.745 34 E HN 0.582 nan 8.360 nan 0.000 0.458 35 A N 0.589 123.242 122.820 -0.278 0.000 1.873 35 A HA -0.126 4.179 4.320 -0.025 0.000 0.215 35 A C 2.041 179.386 177.584 -0.399 0.000 1.186 35 A CA 1.030 52.843 52.037 -0.374 0.000 0.616 35 A CB -0.875 17.807 19.000 -0.530 0.000 0.823 35 A HN 0.171 nan 8.150 nan 0.000 0.442 36 F N 0.179 119.994 119.950 -0.226 0.000 2.293 36 F HA -0.050 4.461 4.527 -0.028 0.000 0.300 36 F C 2.674 178.194 175.800 -0.467 0.000 1.086 36 F CA 0.743 58.520 58.000 -0.372 0.000 1.375 36 F CB -0.131 38.636 39.000 -0.389 0.000 1.045 36 F HN 0.267 nan 8.300 nan 0.000 0.516 37 A N 0.125 122.837 122.820 -0.180 0.000 2.024 37 A HA -0.111 4.194 4.320 -0.025 0.000 0.220 37 A C 2.465 179.946 177.584 -0.172 0.000 1.164 37 A CA 1.680 53.613 52.037 -0.174 0.000 0.643 37 A CB -1.436 17.501 19.000 -0.104 0.000 0.806 37 A HN 0.395 nan 8.150 nan 0.000 0.451 38 G N -0.055 108.630 108.800 -0.192 0.000 2.650 38 G HA2 0.165 4.111 3.960 -0.025 0.000 0.214 38 G HA3 0.165 4.111 3.960 -0.025 0.000 0.214 38 G C 1.095 175.905 174.900 -0.150 0.000 1.136 38 G CA 0.919 45.922 45.100 -0.161 0.000 0.789 38 G HN 0.911 nan 8.290 nan 0.000 0.536 39 I N -1.386 119.074 120.570 -0.183 0.000 3.936 39 I HA 0.438 4.593 4.170 -0.025 0.000 0.330 39 I C 0.646 176.703 176.117 -0.100 0.000 1.509 39 I CA -0.948 60.280 61.300 -0.120 0.000 1.126 39 I CB 0.264 38.202 38.000 -0.104 0.000 1.115 39 I HN -0.055 nan 8.210 nan 0.000 0.424 40 R N 1.217 121.619 120.500 -0.165 0.000 2.590 40 R HA 0.400 4.726 4.340 -0.025 0.000 0.274 40 R C -0.007 176.329 176.300 0.060 0.000 1.061 40 R CA -0.159 55.861 56.100 -0.133 0.000 1.081 40 R CB 0.753 30.973 30.300 -0.133 0.000 0.984 40 R HN 0.302 nan 8.270 nan 0.000 0.448 41 S N 0.963 116.770 115.700 0.179 0.000 2.578 41 S HA 0.082 4.537 4.470 -0.025 0.000 0.283 41 S C 1.087 175.703 174.600 0.028 0.000 1.195 41 S CA -0.366 57.862 58.200 0.047 0.000 1.050 41 S CB 1.444 64.573 63.200 -0.118 0.000 1.012 41 S HN 0.743 nan 8.310 nan 0.000 0.511 42 S N 2.262 117.992 115.700 0.050 0.000 2.507 42 S HA -0.112 4.343 4.470 -0.025 0.000 0.235 42 S C 1.010 175.669 174.600 0.099 0.000 0.988 42 S CA 1.286 59.535 58.200 0.082 0.000 0.944 42 S CB -0.896 62.364 63.200 0.101 0.000 0.762 42 S HN 1.020 nan 8.310 nan 0.000 0.526 43 H N -0.550 118.548 119.070 0.046 0.000 2.542 43 H HA 0.590 5.148 4.556 0.004 0.000 0.283 43 H C 0.040 175.360 175.328 -0.013 0.000 1.059 43 H CA -0.750 55.307 56.048 0.015 0.000 1.162 43 H CB -0.201 29.563 29.762 0.003 0.000 1.539 43 H HN 0.348 nan 8.280 nan 0.000 0.543 44 I N 1.397 121.825 120.570 -0.237 0.000 2.433 44 I HA 0.229 4.384 4.170 -0.025 0.000 0.292 44 I C -0.305 175.664 176.117 -0.247 0.000 1.001 44 I CA -1.157 59.952 61.300 -0.318 0.000 1.119 44 I CB 2.139 39.831 38.000 -0.512 0.000 1.289 44 I HN 0.113 nan 8.210 nan 0.000 0.438 45 K N 5.659 125.900 120.400 -0.266 0.000 2.234 45 K HA 0.358 4.663 4.320 -0.025 0.000 0.282 45 K C -1.643 174.730 176.600 -0.377 0.000 1.039 45 K CA -0.290 55.895 56.287 -0.171 0.000 0.928 45 K CB 0.671 33.115 32.500 -0.093 0.000 1.039 45 K HN 0.362 nan 8.250 nan 0.000 0.470 46 Y N 4.536 124.801 120.300 -0.058 0.000 2.328 46 Y HA 0.383 4.915 4.550 -0.029 0.000 0.337 46 Y C -0.217 175.638 175.900 -0.076 0.000 0.966 46 Y CA -0.745 57.281 58.100 -0.122 0.000 1.136 46 Y CB 1.037 39.409 38.460 -0.147 0.000 1.170 46 Y HN 0.355 nan 8.280 nan 0.000 0.470 47 I N 3.582 124.154 120.570 0.003 0.000 2.382 47 I HA 0.351 4.506 4.170 -0.025 0.000 0.286 47 I C -0.924 175.224 176.117 0.050 0.000 1.002 47 I CA -0.332 60.985 61.300 0.027 0.000 1.135 47 I CB 1.062 39.059 38.000 -0.005 0.000 1.288 47 I HN 0.568 nan 8.210 nan 0.000 0.448 48 C N 8.031 127.385 119.300 0.090 0.000 2.409 48 C HA 0.385 4.830 4.460 -0.025 0.000 0.297 48 C C -2.024 172.999 174.990 0.056 0.000 1.083 48 C CA -1.489 57.621 59.018 0.153 0.000 1.515 48 C CB -0.172 27.723 27.740 0.258 0.000 1.869 48 C HN 0.475 nan 8.230 nan 0.000 0.413 49 P HA 0.119 nan 4.420 nan 0.000 0.272 49 P C -0.696 176.703 177.300 0.165 0.000 1.240 49 P CA 0.340 63.506 63.100 0.110 0.000 0.791 49 P CB 0.668 32.533 31.700 0.275 0.000 0.978 50 H N -0.458 118.820 119.070 0.347 0.000 2.467 50 H HA 0.495 5.037 4.556 -0.024 0.000 0.331 50 H C 0.125 175.410 175.328 -0.071 0.000 1.120 50 H CA -0.441 55.727 56.048 0.198 0.000 1.270 50 H CB 1.401 31.226 29.762 0.105 0.000 1.466 50 H HN 0.491 nan 8.280 nan 0.000 0.504 51 A N 4.372 126.964 122.820 -0.381 0.000 2.303 51 A HA 0.478 4.783 4.320 -0.025 0.000 0.317 51 A C -2.349 174.952 177.584 -0.472 0.000 1.149 51 A CA -1.714 49.765 52.037 -0.930 0.000 0.822 51 A CB 0.207 18.200 19.000 -1.678 0.000 1.131 51 A HN 0.408 nan 8.150 nan 0.000 0.493 52 P HA 0.198 nan 4.420 nan 0.000 0.268 52 P C -0.620 176.505 177.300 -0.292 0.000 1.205 52 P CA -0.037 62.819 63.100 -0.407 0.000 0.771 52 P CB 0.436 31.788 31.700 -0.579 0.000 0.858 53 V N 5.140 124.942 119.914 -0.187 0.000 2.385 53 V HA 0.427 4.532 4.120 -0.025 0.000 0.269 53 V C 0.782 176.813 176.094 -0.105 0.000 1.043 53 V CA 0.109 62.330 62.300 -0.131 0.000 0.906 53 V CB -0.226 31.541 31.823 -0.094 0.000 0.995 53 V HN 0.697 nan 8.190 nan 0.000 0.467 54 R N 4.239 124.685 120.500 -0.089 0.000 2.716 54 R HA 0.533 4.859 4.340 -0.025 0.000 0.271 54 R C -3.491 172.787 176.300 -0.037 0.000 1.028 54 R CA -2.216 53.850 56.100 -0.056 0.000 0.883 54 R CB 0.993 31.262 30.300 -0.053 0.000 1.250 54 R HN 0.286 nan 8.270 nan 0.000 0.465 55 P HA 0.090 nan 4.420 nan 0.000 0.266 55 P C -0.586 176.714 177.300 0.001 0.000 1.195 55 P CA -0.260 62.836 63.100 -0.007 0.000 0.768 55 P CB 0.537 32.238 31.700 0.000 0.000 0.838 56 V N 3.815 123.731 119.914 0.004 0.000 2.378 56 V HA 0.098 4.203 4.120 -0.025 0.000 0.288 56 V C 1.374 177.480 176.094 0.020 0.000 1.016 56 V CA -0.064 62.244 62.300 0.014 0.000 0.840 56 V CB 1.049 32.877 31.823 0.009 0.000 0.994 56 V HN 0.571 nan 8.190 nan 0.000 0.431 57 T N 4.141 118.712 114.554 0.029 0.000 2.720 57 T HA -0.180 4.155 4.350 -0.025 0.000 0.268 57 T C 1.853 176.566 174.700 0.021 0.000 1.037 57 T CA 1.539 63.655 62.100 0.026 0.000 1.144 57 T CB -0.120 68.768 68.868 0.034 0.000 0.864 57 T HN 0.499 nan 8.240 nan 0.000 0.444 58 L N 1.114 122.350 121.223 0.023 0.000 2.127 58 L HA -0.080 4.245 4.340 -0.025 0.000 0.211 58 L C 0.875 177.753 176.870 0.014 0.000 1.089 58 L CA 1.405 56.254 54.840 0.016 0.000 0.757 58 L CB -0.299 41.768 42.059 0.014 0.000 0.899 58 L HN 0.234 nan 8.230 nan 0.000 0.434 59 N N 0.691 119.401 118.700 0.017 0.000 2.455 59 N HA 0.121 4.847 4.740 -0.025 0.000 0.258 59 N C 0.257 175.774 175.510 0.012 0.000 1.158 59 N CA 0.022 53.082 53.050 0.016 0.000 0.893 59 N CB 0.290 38.789 38.487 0.019 0.000 1.173 59 N HN 0.293 nan 8.380 nan 0.000 0.503 60 M N -0.006 119.601 119.600 0.011 0.000 2.393 60 M HA -0.323 4.142 4.480 -0.025 0.000 0.201 60 M C -0.453 175.851 176.300 0.008 0.000 0.403 60 M CA 0.222 55.527 55.300 0.009 0.000 0.471 60 M CB -1.469 31.135 32.600 0.007 0.000 1.669 60 M HN 0.233 nan 8.290 nan 0.000 0.864 61 N N -2.901 115.804 118.700 0.009 0.000 2.800 61 N HA -0.127 4.599 4.740 -0.025 0.000 0.250 61 N C -0.313 175.199 175.510 0.003 0.000 1.078 61 N CA 0.909 53.963 53.050 0.007 0.000 0.804 61 N CB -1.470 37.022 38.487 0.007 0.000 1.135 61 N HN 0.473 nan 8.380 nan 0.000 0.565 62 V N 1.076 120.992 119.914 0.003 0.000 2.599 62 V HA 0.247 4.352 4.120 -0.025 0.000 0.300 62 V C 1.321 177.411 176.094 -0.007 0.000 1.034 62 V CA 0.124 62.423 62.300 -0.002 0.000 1.115 62 V CB 0.897 32.721 31.823 0.001 0.000 0.934 62 V HN 0.392 nan 8.190 nan 0.000 0.485 63 A N 8.388 131.200 122.820 -0.013 0.000 2.409 63 A HA 0.720 5.025 4.320 -0.025 0.000 0.267 63 A C -0.076 177.491 177.584 -0.029 0.000 1.127 63 A CA -0.185 51.837 52.037 -0.024 0.000 0.795 63 A CB -0.047 18.937 19.000 -0.027 0.000 1.061 63 A HN 1.083 nan 8.150 nan 0.000 0.502 64 M N 1.434 121.011 119.600 -0.039 0.000 2.643 64 M HA 0.537 5.002 4.480 -0.025 0.000 0.276 64 M C -3.156 173.103 176.300 -0.070 0.000 1.200 64 M CA -2.042 53.233 55.300 -0.041 0.000 0.863 64 M CB 1.555 34.145 32.600 -0.017 0.000 1.711 64 M HN 0.161 nan 8.290 nan 0.000 0.492 65 P HA 0.119 nan 4.420 nan 0.000 0.261 65 P C -1.066 176.136 177.300 -0.164 0.000 1.183 65 P CA 0.391 63.418 63.100 -0.121 0.000 0.761 65 P CB 0.338 32.013 31.700 -0.041 0.000 0.785 66 S N 1.471 116.973 115.700 -0.331 0.000 2.592 66 S HA 0.255 4.710 4.470 -0.025 0.000 0.275 66 S C -0.092 174.276 174.600 -0.387 0.000 1.169 66 S CA -0.850 57.148 58.200 -0.336 0.000 0.958 66 S CB 0.176 63.279 63.200 -0.162 0.000 1.095 66 S HN 0.360 nan 8.310 nan 0.000 0.471 67 W N 2.603 123.785 121.300 -0.195 0.000 2.436 67 W HA 0.284 4.929 4.660 -0.024 0.000 0.284 67 W C 0.712 177.344 176.519 0.188 0.000 1.225 67 W CA 0.367 57.696 57.345 -0.027 0.000 1.271 67 W CB 0.034 29.465 29.460 -0.049 0.000 1.114 67 W HN 0.738 nan 8.180 nan 0.000 0.559 68 F N -3.310 116.796 119.950 0.261 0.000 2.773 68 F HA 0.370 4.882 4.527 -0.025 0.000 0.314 68 F C -0.901 174.977 175.800 0.130 0.000 1.160 68 F CA -1.857 56.252 58.000 0.180 0.000 0.920 68 F CB 0.448 39.551 39.000 0.173 0.000 1.323 68 F HN -0.460 nan 8.300 nan 0.000 0.457 69 D N 1.005 121.607 120.400 0.337 0.000 2.339 69 D HA 0.396 5.021 4.640 -0.025 0.000 0.245 69 D C -0.750 175.707 176.300 0.263 0.000 1.115 69 D CA 0.031 54.150 54.000 0.199 0.000 0.917 69 D CB 0.966 41.856 40.800 0.150 0.000 1.192 69 D HN 0.520 nan 8.370 nan 0.000 0.428 70 I N 4.022 124.681 120.570 0.149 0.000 2.436 70 I HA 0.174 4.329 4.170 -0.025 0.000 0.289 70 I C 0.649 176.814 176.117 0.081 0.000 1.010 70 I CA -0.450 60.938 61.300 0.146 0.000 1.098 70 I CB 1.636 39.697 38.000 0.102 0.000 1.266 70 I HN 0.444 nan 8.210 nan 0.000 0.434 71 I N 4.055 124.667 120.570 0.069 0.000 3.339 71 I HA 0.306 4.461 4.170 -0.025 0.000 0.285 71 I C 1.091 177.215 176.117 0.012 0.000 1.201 71 I CA 0.499 61.822 61.300 0.039 0.000 1.434 71 I CB 0.400 38.427 38.000 0.044 0.000 1.152 71 I HN 0.690 nan 8.210 nan 0.000 0.443 72 G N -0.965 107.831 108.800 -0.008 0.000 2.600 72 G HA2 0.499 4.444 3.960 -0.025 0.000 0.293 72 G HA3 0.499 4.444 3.960 -0.025 0.000 0.293 72 G C -0.809 174.038 174.900 -0.087 0.000 1.408 72 G CA -0.466 44.614 45.100 -0.034 0.000 0.782 72 G HN -0.088 nan 8.290 nan 0.000 0.482 73 L N 0.938 122.107 121.223 -0.090 0.000 3.069 73 L HA 0.257 4.582 4.340 -0.025 0.000 0.271 73 L C 1.096 177.972 176.870 0.009 0.000 1.201 73 L CA -0.142 54.614 54.840 -0.141 0.000 1.015 73 L CB 0.539 42.502 42.059 -0.160 0.000 1.371 73 L HN 0.551 nan 8.230 nan 0.000 0.574 74 S N -0.189 115.500 115.700 -0.018 0.000 2.617 74 S HA 0.332 4.787 4.470 -0.025 0.000 0.269 74 S C -1.952 172.582 174.600 -0.109 0.000 1.292 74 S CA -1.038 57.114 58.200 -0.081 0.000 1.010 74 S CB 0.660 63.808 63.200 -0.087 0.000 0.944 74 S HN -0.045 nan 8.310 nan 0.000 0.536 75 P HA 0.196 nan 4.420 nan 0.000 0.261 75 P C 0.089 177.310 177.300 -0.131 0.000 1.352 75 P CA 0.176 63.107 63.100 -0.281 0.000 0.891 75 P CB 0.008 31.302 31.700 -0.675 0.000 1.383 76 D N -0.081 120.251 120.400 -0.113 0.000 2.277 76 D HA -0.030 4.595 4.640 -0.025 0.000 0.208 76 D C 0.185 176.469 176.300 -0.026 0.000 0.962 76 D CA 0.538 54.504 54.000 -0.057 0.000 0.865 76 D CB -0.171 40.596 40.800 -0.056 0.000 0.939 76 D HN -0.053 nan 8.370 nan 0.000 0.510 77 S N 1.009 116.696 115.700 -0.021 0.000 2.533 77 S HA 0.113 4.568 4.470 -0.025 0.000 0.282 77 S C 0.061 174.671 174.600 0.016 0.000 1.304 77 S CA -0.404 57.792 58.200 -0.006 0.000 1.063 77 S CB 0.967 64.156 63.200 -0.017 0.000 0.881 77 S HN 0.179 nan 8.310 nan 0.000 0.493 78 Q N 2.066 121.878 119.800 0.020 0.000 2.361 78 Q HA 0.131 4.457 4.340 -0.025 0.000 0.276 78 Q C 0.192 176.221 176.000 0.048 0.000 1.022 78 Q CA 0.657 56.479 55.803 0.031 0.000 0.898 78 Q CB 0.480 29.233 28.738 0.025 0.000 1.246 78 Q HN 0.562 nan 8.270 nan 0.000 0.410 79 E N 0.811 121.044 120.200 0.055 0.000 2.221 79 E HA 0.092 4.427 4.350 -0.025 0.000 0.268 79 E C -0.992 175.637 176.600 0.049 0.000 0.933 79 E CA -0.742 55.702 56.400 0.074 0.000 0.809 79 E CB 1.099 30.845 29.700 0.075 0.000 1.190 79 E HN 0.432 nan 8.360 nan 0.000 0.406 80 D N 2.247 122.690 120.400 0.072 0.000 2.551 80 D HA -0.043 4.583 4.640 -0.025 0.000 0.223 80 D C 0.833 177.095 176.300 -0.063 0.000 1.144 80 D CA 0.354 54.386 54.000 0.053 0.000 1.025 80 D CB -0.006 40.898 40.800 0.173 0.000 1.085 80 D HN 0.522 nan 8.370 nan 0.000 0.506 81 E N 1.120 121.276 120.200 -0.073 0.000 2.051 81 E HA -0.233 4.102 4.350 -0.025 0.000 0.192 81 E C 1.588 178.108 176.600 -0.133 0.000 0.991 81 E CA 1.542 57.861 56.400 -0.135 0.000 0.799 81 E CB 0.158 29.811 29.700 -0.078 0.000 0.748 81 E HN 0.428 nan 8.360 nan 0.000 0.449 82 S N -0.586 115.081 115.700 -0.056 0.000 2.402 82 S HA -0.028 4.428 4.470 -0.025 0.000 0.229 82 S C 2.123 176.716 174.600 -0.010 0.000 1.021 82 S CA 0.862 59.044 58.200 -0.030 0.000 0.974 82 S CB -0.380 62.822 63.200 0.005 0.000 0.800 82 S HN 0.376 nan 8.310 nan 0.000 0.484 83 G N 1.352 110.164 108.800 0.020 0.000 2.464 83 G HA2 0.113 4.058 3.960 -0.025 0.000 0.217 83 G HA3 0.113 4.058 3.960 -0.025 0.000 0.217 83 G C 1.356 176.284 174.900 0.047 0.000 1.138 83 G CA 0.538 45.712 45.100 0.124 0.000 0.793 83 G HN 0.549 nan 8.290 nan 0.000 0.539 84 I N 0.318 120.735 120.570 -0.254 0.000 2.202 84 I HA -0.124 4.031 4.170 -0.025 0.000 0.242 84 I C 2.744 178.641 176.117 -0.367 0.000 1.091 84 I CA 1.144 62.090 61.300 -0.589 0.000 1.368 84 I CB -0.075 37.339 38.000 -0.978 0.000 1.058 84 I HN 0.078 nan 8.210 nan 0.000 0.410 85 K N 0.252 120.484 120.400 -0.281 0.000 2.097 85 K HA -0.241 4.064 4.320 -0.025 0.000 0.205 85 K C 2.141 178.708 176.600 -0.054 0.000 1.050 85 K CA 1.241 57.458 56.287 -0.117 0.000 0.938 85 K CB -0.229 32.235 32.500 -0.060 0.000 0.718 85 K HN 0.357 nan 8.250 nan 0.000 0.442 86 Q N 0.865 120.645 119.800 -0.033 0.000 2.050 86 Q HA -0.181 4.144 4.340 -0.025 0.000 0.202 86 Q C 2.092 177.998 176.000 -0.157 0.000 0.980 86 Q CA 1.625 57.405 55.803 -0.038 0.000 0.840 86 Q CB -0.138 28.642 28.738 0.069 0.000 0.898 86 Q HN 0.333 nan 8.270 nan 0.000 0.424 87 A N 0.797 123.595 122.820 -0.035 0.000 1.908 87 A HA -0.146 4.160 4.320 -0.025 0.000 0.218 87 A C 2.275 179.773 177.584 -0.143 0.000 1.181 87 A CA 1.797 53.803 52.037 -0.052 0.000 0.627 87 A CB -0.945 18.300 19.000 0.408 0.000 0.818 87 A HN 0.578 nan 8.150 nan 0.000 0.445 88 A N -0.528 122.249 122.820 -0.071 0.000 1.898 88 A HA -0.126 4.179 4.320 -0.025 0.000 0.216 88 A C 1.922 179.456 177.584 -0.083 0.000 1.181 88 A CA 1.648 53.665 52.037 -0.032 0.000 0.620 88 A CB -0.426 18.663 19.000 0.147 0.000 0.819 88 A HN 0.437 nan 8.150 nan 0.000 0.442 89 E N 0.731 120.874 120.200 -0.096 0.000 2.085 89 E HA -0.176 4.159 4.350 -0.025 0.000 0.194 89 E C 1.681 178.181 176.600 -0.167 0.000 0.994 89 E CA 1.178 57.510 56.400 -0.113 0.000 0.801 89 E CB -0.485 29.155 29.700 -0.100 0.000 0.743 89 E HN 0.610 nan 8.360 nan 0.000 0.453 90 N N 0.559 119.078 118.700 -0.300 0.000 2.244 90 N HA -0.093 4.632 4.740 -0.025 0.000 0.183 90 N C 1.822 177.223 175.510 -0.182 0.000 1.016 90 N CA 0.613 53.469 53.050 -0.323 0.000 0.866 90 N CB -0.025 38.001 38.487 -0.768 0.000 0.980 90 N HN 0.157 nan 8.380 nan 0.000 0.430 91 I N 1.918 122.375 120.570 -0.187 0.000 2.252 91 I HA -0.173 3.982 4.170 -0.025 0.000 0.245 91 I C 2.018 178.067 176.117 -0.114 0.000 1.102 91 I CA 1.004 62.210 61.300 -0.156 0.000 1.385 91 I CB -0.875 36.996 38.000 -0.216 0.000 1.064 91 I HN 0.087 nan 8.210 nan 0.000 0.414 92 K N 0.991 121.329 120.400 -0.103 0.000 2.152 92 K HA -0.148 4.158 4.320 -0.025 0.000 0.206 92 K C 2.153 178.715 176.600 -0.063 0.000 1.048 92 K CA 1.602 57.843 56.287 -0.078 0.000 0.933 92 K CB -0.180 32.279 32.500 -0.068 0.000 0.721 92 K HN 0.314 nan 8.250 nan 0.000 0.447 93 A N 1.261 124.043 122.820 -0.063 0.000 1.929 93 A HA -0.109 4.196 4.320 -0.025 0.000 0.216 93 A C 2.068 179.637 177.584 -0.025 0.000 1.176 93 A CA 0.844 52.857 52.037 -0.040 0.000 0.628 93 A CB -0.361 18.617 19.000 -0.037 0.000 0.816 93 A HN 0.216 nan 8.150 nan 0.000 0.444 94 L N 0.144 121.350 121.223 -0.028 0.000 2.046 94 L HA -0.104 4.221 4.340 -0.025 0.000 0.208 94 L C 2.176 179.030 176.870 -0.027 0.000 1.077 94 L CA 1.655 56.487 54.840 -0.013 0.000 0.747 94 L CB -0.452 41.602 42.059 -0.008 0.000 0.896 94 L HN 0.436 nan 8.230 nan 0.000 0.432 95 I N -0.304 120.237 120.570 -0.048 0.000 2.127 95 I HA -0.339 3.816 4.170 -0.025 0.000 0.241 95 I C 2.266 178.361 176.117 -0.037 0.000 1.075 95 I CA 1.881 63.151 61.300 -0.050 0.000 1.334 95 I CB -0.562 37.401 38.000 -0.062 0.000 1.040 95 I HN 0.348 nan 8.210 nan 0.000 0.405 96 D N 0.468 120.849 120.400 -0.033 0.000 2.116 96 D HA -0.248 4.377 4.640 -0.025 0.000 0.193 96 D C 2.244 178.534 176.300 -0.016 0.000 0.998 96 D CA 1.618 55.604 54.000 -0.024 0.000 0.836 96 D CB 0.009 40.795 40.800 -0.023 0.000 0.951 96 D HN 0.345 nan 8.370 nan 0.000 0.449 97 Q N -0.384 119.410 119.800 -0.010 0.000 2.096 97 Q HA -0.173 4.152 4.340 -0.025 0.000 0.204 97 Q C 2.101 178.099 176.000 -0.004 0.000 0.982 97 Q CA 1.160 56.962 55.803 -0.001 0.000 0.850 97 Q CB -0.077 28.667 28.738 0.010 0.000 0.901 97 Q HN 0.386 nan 8.270 nan 0.000 0.422 98 E N 0.111 120.304 120.200 -0.011 0.000 2.106 98 E HA -0.114 4.222 4.350 -0.025 0.000 0.192 98 E C 2.199 178.788 176.600 -0.018 0.000 0.984 98 E CA 0.755 57.146 56.400 -0.016 0.000 0.806 98 E CB -0.092 29.591 29.700 -0.028 0.000 0.750 98 E HN 0.181 nan 8.360 nan 0.000 0.458 99 V N 1.551 121.453 119.914 -0.021 0.000 2.270 99 V HA -0.237 3.868 4.120 -0.025 0.000 0.245 99 V C 2.222 178.307 176.094 -0.014 0.000 1.043 99 V CA 1.763 64.051 62.300 -0.020 0.000 1.014 99 V CB -0.397 31.412 31.823 -0.023 0.000 0.645 99 V HN 0.195 nan 8.190 nan 0.000 0.447 100 K N 0.418 120.812 120.400 -0.010 0.000 2.280 100 K HA -0.116 4.189 4.320 -0.025 0.000 0.202 100 K C 1.502 178.101 176.600 -0.003 0.000 1.047 100 K CA 1.189 57.473 56.287 -0.006 0.000 0.942 100 K CB -0.194 32.304 32.500 -0.003 0.000 0.739 100 K HN 0.429 nan 8.250 nan 0.000 0.457 101 N N -0.741 117.958 118.700 -0.002 0.000 2.336 101 N HA 0.025 4.750 4.740 -0.025 0.000 0.189 101 N C 0.866 176.375 175.510 -0.002 0.000 1.113 101 N CA 0.868 53.919 53.050 0.001 0.000 0.858 101 N CB 1.470 39.960 38.487 0.004 0.000 0.970 101 N HN 0.386 nan 8.380 nan 0.000 0.471 102 G N -0.001 108.796 108.800 -0.006 0.000 2.738 102 G HA2 -0.118 3.827 3.960 -0.025 0.000 0.195 102 G HA3 -0.118 3.827 3.960 -0.025 0.000 0.195 102 G C -0.150 174.743 174.900 -0.011 0.000 1.001 102 G CA -0.571 44.525 45.100 -0.007 0.000 0.759 102 G HN 0.183 nan 8.290 nan 0.000 0.494 103 I N 3.284 123.844 120.570 -0.017 0.000 2.297 103 I HA 0.327 4.482 4.170 -0.025 0.000 0.291 103 I C -2.078 174.023 176.117 -0.025 0.000 1.033 103 I CA -2.199 59.087 61.300 -0.022 0.000 1.253 103 I CB 1.528 39.509 38.000 -0.032 0.000 1.396 103 I HN -0.139 nan 8.210 nan 0.000 0.476 104 P HA -0.071 nan 4.420 nan 0.000 0.264 104 P C 0.797 178.078 177.300 -0.032 0.000 1.179 104 P CA 0.181 63.266 63.100 -0.025 0.000 0.763 104 P CB 0.555 32.241 31.700 -0.023 0.000 0.806 105 S N 1.936 117.616 115.700 -0.033 0.000 2.419 105 S HA -0.198 4.258 4.470 -0.025 0.000 0.233 105 S C 1.209 175.785 174.600 -0.040 0.000 1.016 105 S CA 1.299 59.476 58.200 -0.039 0.000 0.974 105 S CB -1.221 61.956 63.200 -0.039 0.000 0.786 105 S HN 0.678 nan 8.310 nan 0.000 0.492 106 N N 0.376 119.055 118.700 -0.035 0.000 2.515 106 N HA 0.018 4.744 4.740 -0.025 0.000 0.191 106 N C 0.864 176.351 175.510 -0.038 0.000 1.182 106 N CA -0.224 52.804 53.050 -0.036 0.000 0.879 106 N CB -0.024 38.444 38.487 -0.032 0.000 0.984 106 N HN 0.199 nan 8.380 nan 0.000 0.453 107 R N 0.794 121.272 120.500 -0.037 0.000 2.552 107 R HA 0.366 4.691 4.340 -0.025 0.000 0.314 107 R C -0.438 175.830 176.300 -0.054 0.000 1.041 107 R CA -0.153 55.924 56.100 -0.038 0.000 1.076 107 R CB 0.330 30.616 30.300 -0.025 0.000 1.290 107 R HN 0.313 nan 8.270 nan 0.000 0.563 108 I N 1.343 121.878 120.570 -0.057 0.000 2.418 108 I HA 0.371 4.526 4.170 -0.025 0.000 0.287 108 I C -0.065 176.016 176.117 -0.060 0.000 1.008 108 I CA -0.748 60.509 61.300 -0.071 0.000 1.104 108 I CB 2.109 40.068 38.000 -0.069 0.000 1.264 108 I HN -0.192 nan 8.210 nan 0.000 0.438 109 I N 6.492 127.026 120.570 -0.061 0.000 2.385 109 I HA 0.275 4.431 4.170 -0.025 0.000 0.294 109 I C -0.601 175.491 176.117 -0.041 0.000 0.988 109 I CA -0.608 60.684 61.300 -0.015 0.000 1.265 109 I CB 1.654 39.682 38.000 0.046 0.000 1.388 109 I HN 0.343 nan 8.210 nan 0.000 0.480 110 L N 6.308 127.509 121.223 -0.037 0.000 2.329 110 L HA 0.897 5.222 4.340 -0.025 0.000 0.279 110 L C -0.113 176.695 176.870 -0.103 0.000 1.014 110 L CA 0.245 55.027 54.840 -0.096 0.000 0.814 110 L CB 1.485 43.471 42.059 -0.123 0.000 1.257 110 L HN 0.663 nan 8.230 nan 0.000 0.424 111 G N 1.758 110.441 108.800 -0.194 0.000 2.608 111 G HA2 0.753 4.698 3.960 -0.025 0.000 0.291 111 G HA3 0.753 4.698 3.960 -0.025 0.000 0.291 111 G C -1.185 173.227 174.900 -0.813 0.000 1.425 111 G CA -0.163 44.773 45.100 -0.274 0.000 0.787 111 G HN 1.024 nan 8.290 nan 0.000 0.484 112 G N -1.796 106.389 108.800 -1.025 0.000 2.430 112 G HA2 0.593 4.539 3.960 -0.025 0.000 0.300 112 G HA3 0.593 4.539 3.960 -0.025 0.000 0.300 112 G C -2.207 172.218 174.900 -0.791 0.000 1.330 112 G CA -0.608 43.502 45.100 -1.650 0.000 0.813 112 G HN 1.171 nan 8.290 nan 0.000 0.487 113 F N 0.884 120.397 119.950 -0.728 0.000 2.482 113 F HA 0.675 5.187 4.527 -0.025 0.000 0.331 113 F C 0.961 176.701 175.800 -0.100 0.000 1.115 113 F CA 0.863 58.722 58.000 -0.235 0.000 0.955 113 F CB 2.018 41.023 39.000 0.008 0.000 1.136 113 F HN 1.208 nan 8.300 nan 0.000 0.452 114 S N 3.089 118.328 115.700 -0.768 0.000 4.054 114 S HA -0.431 4.025 4.470 -0.025 0.000 0.618 114 S C 1.693 176.071 174.600 -0.370 0.000 2.026 114 S CA 2.010 59.945 58.200 -0.442 0.000 4.205 114 S CB -1.394 61.606 63.200 -0.333 0.000 0.233 114 S HN 1.004 nan 8.310 nan 0.000 0.612 115 Q N 1.028 120.752 119.800 -0.127 0.000 2.234 115 Q HA 0.043 4.368 4.340 -0.025 0.000 0.206 115 Q C 2.021 177.858 176.000 -0.273 0.000 0.980 115 Q CA 1.944 57.583 55.803 -0.274 0.000 0.869 115 Q CB -0.983 27.640 28.738 -0.192 0.000 0.912 115 Q HN 0.769 nan 8.270 nan 0.000 0.436 116 G N 0.609 109.287 108.800 -0.203 0.000 2.448 116 G HA2 -0.071 3.874 3.960 -0.025 0.000 0.218 116 G HA3 -0.071 3.874 3.960 -0.025 0.000 0.218 116 G C 1.320 175.915 174.900 -0.507 0.000 1.135 116 G CA 0.386 45.248 45.100 -0.398 0.000 0.784 116 G HN 0.495 nan 8.290 nan 0.000 0.543 117 G N 1.060 109.574 108.800 -0.477 0.000 2.394 117 G HA2 0.118 4.063 3.960 -0.025 0.000 0.215 117 G HA3 0.118 4.063 3.960 -0.025 0.000 0.215 117 G C 2.023 176.650 174.900 -0.454 0.000 1.165 117 G CA 1.349 46.178 45.100 -0.451 0.000 0.784 117 G HN 0.542 nan 8.290 nan 0.000 0.535 118 A N 0.603 123.038 122.820 -0.641 0.000 1.908 118 A HA 0.002 4.308 4.320 -0.025 0.000 0.218 118 A C 2.342 179.709 177.584 -0.362 0.000 1.181 118 A CA 1.712 53.299 52.037 -0.749 0.000 0.627 118 A CB -0.496 17.611 19.000 -1.489 0.000 0.818 118 A HN 0.424 nan 8.150 nan 0.000 0.445 119 L N 0.078 121.157 121.223 -0.240 0.000 2.083 119 L HA -0.094 4.232 4.340 -0.025 0.000 0.209 119 L C 2.503 179.256 176.870 -0.196 0.000 1.083 119 L CA 2.449 57.203 54.840 -0.143 0.000 0.752 119 L CB -0.625 41.338 42.059 -0.159 0.000 0.899 119 L HN 0.312 nan 8.230 nan 0.000 0.433 120 S N -0.487 115.036 115.700 -0.293 0.000 2.368 120 S HA -0.144 4.311 4.470 -0.025 0.000 0.225 120 S C 1.929 176.425 174.600 -0.173 0.000 1.030 120 S CA 1.562 59.609 58.200 -0.254 0.000 0.999 120 S CB -0.449 62.570 63.200 -0.302 0.000 0.844 120 S HN 0.439 nan 8.310 nan 0.000 0.459 121 L N -0.237 120.878 121.223 -0.180 0.000 1.989 121 L HA -0.171 4.155 4.340 -0.025 0.000 0.211 121 L C 2.376 179.183 176.870 -0.104 0.000 1.071 121 L CA 1.786 56.536 54.840 -0.150 0.000 0.749 121 L CB -0.650 41.302 42.059 -0.178 0.000 0.890 121 L HN 0.300 nan 8.230 nan 0.000 0.431 122 Y N 0.823 121.038 120.300 -0.143 0.000 2.128 122 Y HA -0.320 4.215 4.550 -0.025 0.000 0.284 122 Y C 2.727 178.621 175.900 -0.011 0.000 1.154 122 Y CA 2.318 60.407 58.100 -0.019 0.000 1.149 122 Y CB -0.500 37.926 38.460 -0.055 0.000 0.976 122 Y HN 0.095 nan 8.280 nan 0.000 0.505 123 T N 0.400 114.967 114.554 0.022 0.000 2.674 123 T HA -0.230 4.106 4.350 -0.025 0.000 0.265 123 T C 2.098 176.730 174.700 -0.113 0.000 1.039 123 T CA 1.666 63.737 62.100 -0.048 0.000 1.150 123 T CB -0.866 67.957 68.868 -0.075 0.000 0.864 123 T HN 0.488 nan 8.240 nan 0.000 0.427 124 A N 1.045 123.797 122.820 -0.112 0.000 1.933 124 A HA 0.050 4.355 4.320 -0.025 0.000 0.218 124 A C 2.176 179.696 177.584 -0.106 0.000 1.175 124 A CA 1.156 53.132 52.037 -0.102 0.000 0.628 124 A CB -0.776 18.168 19.000 -0.092 0.000 0.814 124 A HN 0.504 nan 8.150 nan 0.000 0.444 125 L N -0.127 121.015 121.223 -0.136 0.000 2.552 125 L HA -0.030 4.295 4.340 -0.025 0.000 0.227 125 L C 2.140 178.974 176.870 -0.060 0.000 1.146 125 L CA 1.336 56.113 54.840 -0.105 0.000 0.858 125 L CB -0.172 41.776 42.059 -0.185 0.000 0.969 125 L HN 0.650 nan 8.230 nan 0.000 0.451 126 T N -6.918 107.545 114.554 -0.153 0.000 3.003 126 T HA 0.046 4.381 4.350 -0.025 0.000 0.261 126 T C 0.810 175.438 174.700 -0.119 0.000 1.003 126 T CA -0.136 61.858 62.100 -0.176 0.000 0.917 126 T CB 0.176 68.824 68.868 -0.367 0.000 1.084 126 T HN -0.000 nan 8.240 nan 0.000 0.522 127 T N 1.566 116.061 114.554 -0.098 0.000 2.909 127 T HA 0.248 4.583 4.350 -0.025 0.000 0.289 127 T C 0.855 175.520 174.700 -0.059 0.000 1.005 127 T CA -0.492 61.563 62.100 -0.073 0.000 1.084 127 T CB 1.162 69.987 68.868 -0.071 0.000 0.975 127 T HN 0.015 nan 8.240 nan 0.000 0.509 128 Q N 2.075 121.846 119.800 -0.049 0.000 2.451 128 Q HA 0.087 4.412 4.340 -0.025 0.000 0.206 128 Q C 0.351 176.327 176.000 -0.039 0.000 0.947 128 Q CA 0.430 56.208 55.803 -0.041 0.000 0.937 128 Q CB 0.077 28.794 28.738 -0.035 0.000 1.025 128 Q HN 0.718 nan 8.270 nan 0.000 0.511 129 Q N 1.407 121.182 119.800 -0.043 0.000 2.244 129 Q HA 0.055 4.380 4.340 -0.025 0.000 0.278 129 Q C -0.200 175.775 176.000 -0.042 0.000 1.093 129 Q CA 0.371 56.149 55.803 -0.042 0.000 0.916 129 Q CB 0.390 29.100 28.738 -0.047 0.000 1.159 129 Q HN -0.061 nan 8.270 nan 0.000 0.384 130 K N 3.865 124.243 120.400 -0.036 0.000 2.349 130 K HA 0.210 4.515 4.320 -0.025 0.000 0.288 130 K C -0.904 175.674 176.600 -0.037 0.000 1.058 130 K CA -0.059 56.207 56.287 -0.035 0.000 0.953 130 K CB 0.360 32.842 32.500 -0.030 0.000 0.997 130 K HN 0.503 nan 8.250 nan 0.000 0.477 131 L N 2.805 124.006 121.223 -0.037 0.000 2.313 131 L HA 0.412 4.737 4.340 -0.025 0.000 0.268 131 L C 0.983 177.833 176.870 -0.033 0.000 1.010 131 L CA -0.615 54.202 54.840 -0.038 0.000 0.814 131 L CB 1.762 43.797 42.059 -0.041 0.000 1.304 131 L HN 0.739 nan 8.230 nan 0.000 0.441 132 A N 0.751 123.549 122.820 -0.037 0.000 2.067 132 A HA 0.511 4.817 4.320 -0.025 0.000 0.217 132 A C 0.813 178.369 177.584 -0.046 0.000 1.156 132 A CA 1.050 53.058 52.037 -0.048 0.000 0.683 132 A CB -0.254 18.709 19.000 -0.062 0.000 0.808 132 A HN 0.895 nan 8.150 nan 0.000 0.455 133 G N -2.928 105.877 108.800 0.008 0.000 2.313 133 G HA2 0.440 4.385 3.960 -0.025 0.000 0.296 133 G HA3 0.440 4.385 3.960 -0.025 0.000 0.296 133 G C -1.779 173.223 174.900 0.169 0.000 1.356 133 G CA -0.023 45.146 45.100 0.115 0.000 0.833 133 G HN 0.543 nan 8.290 nan 0.000 0.552 134 V N 0.510 120.583 119.914 0.265 0.000 2.709 134 V HA 0.757 4.863 4.120 -0.025 0.000 0.308 134 V C -0.006 176.138 176.094 0.083 0.000 1.062 134 V CA -0.182 62.190 62.300 0.120 0.000 0.901 134 V CB 2.103 33.933 31.823 0.011 0.000 1.003 134 V HN 1.354 nan 8.190 nan 0.000 0.425 135 T N 1.334 115.913 114.554 0.042 0.000 2.788 135 T HA 0.794 5.129 4.350 -0.025 0.000 0.296 135 T C -0.314 174.361 174.700 -0.042 0.000 1.009 135 T CA -0.414 61.659 62.100 -0.046 0.000 0.949 135 T CB 1.392 70.329 68.868 0.115 0.000 0.946 135 T HN 1.004 nan 8.240 nan 0.000 0.453 136 A N 5.349 128.127 122.820 -0.070 0.000 2.277 136 A HA 0.681 4.986 4.320 -0.025 0.000 0.318 136 A C -0.150 177.426 177.584 -0.012 0.000 1.339 136 A CA -0.866 51.119 52.037 -0.088 0.000 0.875 136 A CB 0.295 19.237 19.000 -0.097 0.000 1.158 136 A HN 0.940 nan 8.150 nan 0.000 0.514 137 L N 2.030 123.248 121.223 -0.007 0.000 2.272 137 L HA 0.355 4.680 4.340 -0.025 0.000 0.289 137 L C 0.308 177.143 176.870 -0.058 0.000 1.032 137 L CA -0.566 54.328 54.840 0.090 0.000 0.810 137 L CB 1.345 43.582 42.059 0.298 0.000 1.205 137 L HN 0.834 nan 8.230 nan 0.000 0.422 138 S N 1.437 117.063 115.700 -0.123 0.000 3.484 138 S HA -0.162 4.293 4.470 -0.025 0.000 0.384 138 S C 0.010 174.475 174.600 -0.226 0.000 0.932 138 S CA 0.721 58.647 58.200 -0.456 0.000 1.293 138 S CB -1.274 61.651 63.200 -0.459 0.000 0.919 138 S HN 0.923 nan 8.310 nan 0.000 0.540 139 C N -1.404 117.922 119.300 0.042 0.000 3.214 139 C HA 1.033 5.478 4.460 -0.025 0.000 0.378 139 C C -0.993 174.111 174.990 0.190 0.000 2.231 139 C CA -0.692 58.349 59.018 0.039 0.000 1.192 139 C CB 0.292 27.818 27.740 -0.357 0.000 2.621 139 C HN 1.178 nan 8.230 nan 0.000 0.433 140 W N -0.615 120.554 121.300 -0.218 0.000 3.137 140 W HA 0.687 5.333 4.660 -0.023 0.000 0.324 140 W C -1.715 174.696 176.519 -0.179 0.000 1.253 140 W CA -1.212 55.922 57.345 -0.352 0.000 1.183 140 W CB 0.627 29.390 29.460 -1.162 0.000 1.424 140 W HN 0.733 nan 8.180 nan 0.000 0.566 141 L N 4.510 125.744 121.223 0.019 0.000 2.278 141 L HA 0.515 4.840 4.340 -0.025 0.000 0.287 141 L C -2.233 174.767 176.870 0.218 0.000 1.072 141 L CA -1.960 52.876 54.840 -0.008 0.000 0.819 141 L CB 0.093 42.142 42.059 -0.017 0.000 1.176 141 L HN 0.169 nan 8.230 nan 0.000 0.435 142 P HA 0.150 nan 4.420 nan 0.000 0.271 142 P C -0.154 177.326 177.300 0.301 0.000 1.218 142 P CA -0.170 63.074 63.100 0.240 0.000 0.780 142 P CB 0.444 32.103 31.700 -0.067 0.000 0.901 143 L N -0.157 121.206 121.223 0.234 0.000 3.634 143 L HA -0.282 4.044 4.340 -0.025 0.000 0.423 143 L C 1.897 178.986 176.870 0.364 0.000 1.253 143 L CA 0.402 55.373 54.840 0.218 0.000 0.885 143 L CB -1.301 40.831 42.059 0.122 0.000 1.789 143 L HN 0.589 nan 8.230 nan 0.000 0.904 144 R N 0.321 121.026 120.500 0.342 0.000 2.115 144 R HA -0.035 4.290 4.340 -0.025 0.000 0.230 144 R C 2.004 178.495 176.300 0.318 0.000 1.111 144 R CA 1.352 57.669 56.100 0.363 0.000 0.976 144 R CB -0.192 30.262 30.300 0.257 0.000 0.870 144 R HN 0.424 nan 8.270 nan 0.000 0.445 145 A N 1.679 124.624 122.820 0.208 0.000 2.066 145 A HA -0.091 4.214 4.320 -0.025 0.000 0.218 145 A C 2.191 179.844 177.584 0.116 0.000 1.157 145 A CA 1.192 53.312 52.037 0.138 0.000 0.670 145 A CB -0.363 18.691 19.000 0.090 0.000 0.804 145 A HN 0.596 nan 8.150 nan 0.000 0.453 146 S N -1.118 114.644 115.700 0.102 0.000 2.555 146 S HA 0.122 4.578 4.470 -0.025 0.000 0.230 146 S C 0.123 174.643 174.600 -0.133 0.000 0.978 146 S CA -0.161 58.019 58.200 -0.032 0.000 0.934 146 S CB -0.581 62.565 63.200 -0.089 0.000 0.766 146 S HN 0.229 nan 8.310 nan 0.000 0.533 147 F N 3.187 123.159 119.950 0.037 0.000 2.404 147 F HA 0.482 4.994 4.527 -0.024 0.000 0.358 147 F C -2.184 173.619 175.800 0.005 0.000 1.120 147 F CA -2.497 55.509 58.000 0.010 0.000 1.144 147 F CB 0.149 39.150 39.000 0.002 0.000 1.133 147 F HN -0.005 nan 8.300 nan 0.000 0.495 148 P HA -0.090 nan 4.420 nan 0.000 0.263 148 P C -0.539 176.818 177.300 0.096 0.000 1.168 148 P CA 0.170 63.319 63.100 0.082 0.000 0.759 148 P CB 0.406 32.134 31.700 0.045 0.000 0.782 149 Q N 1.737 121.574 119.800 0.062 0.000 2.474 149 Q HA 0.391 4.716 4.340 -0.025 0.000 0.256 149 Q C 0.740 176.763 176.000 0.037 0.000 1.048 149 Q CA 0.192 56.022 55.803 0.045 0.000 0.922 149 Q CB -0.028 28.728 28.738 0.031 0.000 1.288 149 Q HN 0.774 nan 8.270 nan 0.000 0.484 150 G N 0.813 109.628 108.800 0.025 0.000 2.690 150 G HA2 -0.128 3.818 3.960 -0.025 0.000 0.686 150 G HA3 -0.128 3.818 3.960 -0.025 0.000 0.686 150 G C -2.897 172.015 174.900 0.021 0.000 1.277 150 G CA -1.172 43.939 45.100 0.019 0.000 0.799 150 G HN 0.466 nan 8.290 nan 0.000 0.613 151 P HA 0.347 nan 4.420 nan 0.000 0.268 151 P C 0.991 178.300 177.300 0.015 0.000 1.205 151 P CA -0.210 62.893 63.100 0.005 0.000 0.771 151 P CB 0.344 32.044 31.700 -0.000 0.000 0.858 152 I N -0.920 119.658 120.570 0.014 0.000 2.754 152 I HA 0.253 4.408 4.170 -0.025 0.000 0.285 152 I C 1.255 177.376 176.117 0.006 0.000 1.166 152 I CA -0.062 61.253 61.300 0.025 0.000 1.417 152 I CB 0.414 38.429 38.000 0.025 0.000 1.382 152 I HN 0.377 nan 8.210 nan 0.000 0.588 153 G N 3.800 112.602 108.800 0.004 0.000 2.777 153 G HA2 0.302 4.247 3.960 -0.025 0.000 0.211 153 G HA3 0.302 4.247 3.960 -0.025 0.000 0.211 153 G C 0.640 175.533 174.900 -0.011 0.000 1.149 153 G CA 0.259 45.356 45.100 -0.005 0.000 0.785 153 G HN 0.929 nan 8.290 nan 0.000 0.536 154 G N -0.708 108.084 108.800 -0.014 0.000 2.510 154 G HA2 0.439 4.384 3.960 -0.025 0.000 0.280 154 G HA3 0.439 4.384 3.960 -0.025 0.000 0.280 154 G C 1.399 176.286 174.900 -0.023 0.000 1.386 154 G CA 0.323 45.410 45.100 -0.022 0.000 1.047 154 G HN 0.304 nan 8.290 nan 0.000 0.527 155 A N -0.572 122.232 122.820 -0.027 0.000 2.032 155 A HA -0.077 4.228 4.320 -0.025 0.000 0.221 155 A C 1.738 179.306 177.584 -0.027 0.000 1.165 155 A CA 1.465 53.485 52.037 -0.027 0.000 0.645 155 A CB -0.235 18.746 19.000 -0.031 0.000 0.807 155 A HN 0.423 nan 8.150 nan 0.000 0.453 156 N N -0.488 118.193 118.700 -0.030 0.000 2.321 156 N HA 0.039 4.764 4.740 -0.025 0.000 0.242 156 N C 1.196 176.689 175.510 -0.027 0.000 1.141 156 N CA 0.283 53.314 53.050 -0.031 0.000 0.864 156 N CB 0.113 38.576 38.487 -0.040 0.000 1.100 156 N HN 0.733 nan 8.380 nan 0.000 0.510 157 R N -0.627 119.859 120.500 -0.022 0.000 2.193 157 R HA -0.051 4.275 4.340 -0.025 0.000 0.229 157 R C 0.145 176.436 176.300 -0.015 0.000 1.110 157 R CA 1.209 57.298 56.100 -0.019 0.000 0.988 157 R CB -0.032 30.259 30.300 -0.014 0.000 0.871 157 R HN -0.093 nan 8.270 nan 0.000 0.458 158 D N 0.204 120.597 120.400 -0.013 0.000 2.538 158 D HA 0.226 4.852 4.640 -0.025 0.000 0.231 158 D C -0.321 175.978 176.300 -0.002 0.000 1.229 158 D CA -0.458 53.538 54.000 -0.007 0.000 0.828 158 D CB 0.218 41.013 40.800 -0.008 0.000 1.035 158 D HN 0.196 nan 8.370 nan 0.000 0.495 159 I N 0.622 121.190 120.570 -0.003 0.000 2.696 159 I HA 0.097 4.252 4.170 -0.025 0.000 0.284 159 I C -0.033 176.110 176.117 0.043 0.000 1.129 159 I CA 0.023 61.329 61.300 0.010 0.000 1.410 159 I CB 0.812 38.813 38.000 0.001 0.000 1.399 159 I HN -0.131 nan 8.210 nan 0.000 0.579 160 S N 7.369 123.113 115.700 0.073 0.000 2.537 160 S HA 0.528 4.984 4.470 -0.025 0.000 0.275 160 S C -0.316 174.470 174.600 0.309 0.000 1.272 160 S CA -0.389 57.912 58.200 0.168 0.000 1.050 160 S CB 0.585 63.862 63.200 0.129 0.000 0.961 160 S HN 0.363 nan 8.310 nan 0.000 0.496 161 I N 3.373 124.100 120.570 0.261 0.000 2.499 161 I HA 0.339 4.495 4.170 -0.025 0.000 0.288 161 I C -1.108 174.990 176.117 -0.031 0.000 1.048 161 I CA -0.822 60.557 61.300 0.131 0.000 1.062 161 I CB 1.786 39.805 38.000 0.031 0.000 1.238 161 I HN 0.362 nan 8.210 nan 0.000 0.426 162 L N 6.607 127.562 121.223 -0.445 0.000 2.272 162 L HA 0.482 4.808 4.340 -0.025 0.000 0.289 162 L C -0.450 176.314 176.870 -0.176 0.000 1.032 162 L CA 0.047 54.610 54.840 -0.460 0.000 0.810 162 L CB 1.394 42.817 42.059 -1.061 0.000 1.205 162 L HN 0.613 nan 8.230 nan 0.000 0.422 163 Q N 3.884 123.704 119.800 0.033 0.000 2.282 163 Q HA 0.633 4.958 4.340 -0.025 0.000 0.260 163 Q C -1.529 174.643 176.000 0.286 0.000 0.964 163 Q CA -0.326 55.582 55.803 0.174 0.000 0.880 163 Q CB 1.489 30.386 28.738 0.265 0.000 1.286 163 Q HN 0.855 nan 8.270 nan 0.000 0.445 164 C N 2.685 122.142 119.300 0.261 0.000 2.634 164 C HA 0.713 5.159 4.460 -0.025 0.000 0.313 164 C C -0.931 174.256 174.990 0.329 0.000 1.198 164 C CA -0.574 58.613 59.018 0.282 0.000 1.605 164 C CB 1.093 28.998 27.740 0.275 0.000 2.196 164 C HN 1.012 nan 8.230 nan 0.000 0.486 165 H N -0.893 118.311 119.070 0.223 0.000 3.046 165 H HA 0.533 5.074 4.556 -0.024 0.000 0.363 165 H C 0.034 175.508 175.328 0.243 0.000 1.203 165 H CA 0.208 56.400 56.048 0.241 0.000 1.169 165 H CB 1.437 31.365 29.762 0.276 0.000 1.851 165 H HN 0.932 nan 8.280 nan 0.000 0.546 166 G N 0.630 109.643 108.800 0.356 0.000 2.444 166 G HA2 0.132 4.077 3.960 -0.025 0.000 0.268 166 G HA3 0.132 4.077 3.960 -0.025 0.000 0.268 166 G C 0.301 175.396 174.900 0.325 0.000 1.203 166 G CA -0.141 45.152 45.100 0.322 0.000 0.835 166 G HN 0.820 nan 8.290 nan 0.000 0.543 167 D N -0.885 119.637 120.400 0.203 0.000 2.340 167 D HA -0.063 4.563 4.640 -0.025 0.000 0.220 167 D C 1.104 177.490 176.300 0.143 0.000 1.039 167 D CA -0.178 53.912 54.000 0.150 0.000 0.866 167 D CB -0.018 40.833 40.800 0.085 0.000 0.913 167 D HN 0.162 nan 8.370 nan 0.000 0.523 168 C N 1.317 120.713 119.300 0.160 0.000 2.557 168 C HA 0.226 4.671 4.460 -0.025 0.000 0.281 168 C C -0.175 174.916 174.990 0.169 0.000 1.490 168 C CA -0.829 58.271 59.018 0.138 0.000 1.771 168 C CB -1.756 26.049 27.740 0.108 0.000 2.887 168 C HN 0.117 nan 8.230 nan 0.000 0.527 169 D N 1.899 122.435 120.400 0.227 0.000 2.339 169 D HA 0.201 4.827 4.640 -0.025 0.000 0.241 169 D C -1.040 175.377 176.300 0.195 0.000 1.183 169 D CA -1.417 52.742 54.000 0.265 0.000 0.859 169 D CB 1.579 42.615 40.800 0.394 0.000 1.067 169 D HN 0.302 nan 8.370 nan 0.000 0.484 170 P HA -0.010 nan 4.420 nan 0.000 0.233 170 P C 1.302 178.629 177.300 0.046 0.000 1.167 170 P CA 0.389 63.541 63.100 0.087 0.000 0.770 170 P CB 0.800 32.544 31.700 0.074 0.000 0.837 171 L N -1.145 120.082 121.223 0.007 0.000 2.356 171 L HA 0.151 4.476 4.340 -0.025 0.000 0.193 171 L C 0.771 177.606 176.870 -0.059 0.000 1.087 171 L CA 0.368 55.141 54.840 -0.111 0.000 0.817 171 L CB -0.117 41.704 42.059 -0.397 0.000 1.035 171 L HN -0.362 nan 8.230 nan 0.000 0.482 172 V N 2.043 121.966 119.914 0.015 0.000 2.318 172 V HA 0.261 4.367 4.120 -0.025 0.000 0.271 172 V C -2.246 174.088 176.094 0.400 0.000 1.030 172 V CA -1.751 60.682 62.300 0.221 0.000 0.844 172 V CB 0.536 32.554 31.823 0.325 0.000 1.015 172 V HN 0.023 nan 8.190 nan 0.000 0.460 173 P HA 0.008 nan 4.420 nan 0.000 0.266 173 P C 0.862 178.233 177.300 0.118 0.000 1.195 173 P CA -0.206 63.016 63.100 0.202 0.000 0.768 173 P CB 0.809 32.575 31.700 0.108 0.000 0.838 174 L N 3.867 125.089 121.223 -0.002 0.000 2.043 174 L HA -0.205 4.121 4.340 -0.025 0.000 0.212 174 L C 2.218 178.986 176.870 -0.170 0.000 1.075 174 L CA 1.933 56.604 54.840 -0.282 0.000 0.752 174 L CB -1.006 41.046 42.059 -0.011 0.000 0.891 174 L HN 0.399 nan 8.230 nan 0.000 0.432 175 M N -1.849 117.733 119.600 -0.030 0.000 2.144 175 M HA -0.318 4.148 4.480 -0.025 0.000 0.260 175 M C 2.274 178.594 176.300 0.034 0.000 1.067 175 M CA 2.116 57.409 55.300 -0.013 0.000 1.095 175 M CB -0.357 32.219 32.600 -0.039 0.000 1.365 175 M HN 0.372 nan 8.290 nan 0.000 0.406 176 F N 0.029 119.951 119.950 -0.047 0.000 2.186 176 F HA -0.098 4.415 4.527 -0.024 0.000 0.299 176 F C 2.236 178.061 175.800 0.041 0.000 1.090 176 F CA 0.914 58.932 58.000 0.031 0.000 1.307 176 F CB -0.339 38.722 39.000 0.102 0.000 1.019 176 F HN 0.297 nan 8.300 nan 0.000 0.489 177 G N -0.769 108.130 108.800 0.165 0.000 2.446 177 G HA2 -0.267 3.678 3.960 -0.025 0.000 0.217 177 G HA3 -0.267 3.678 3.960 -0.025 0.000 0.217 177 G C 1.763 176.550 174.900 -0.188 0.000 1.168 177 G CA 1.057 46.244 45.100 0.145 0.000 0.771 177 G HN 0.341 nan 8.290 nan 0.000 0.551 178 S N 0.875 116.480 115.700 -0.160 0.000 2.356 178 S HA -0.144 4.311 4.470 -0.025 0.000 0.223 178 S C 2.326 176.804 174.600 -0.204 0.000 1.032 178 S CA 1.599 59.620 58.200 -0.298 0.000 1.005 178 S CB -0.354 62.815 63.200 -0.053 0.000 0.867 178 S HN 0.504 nan 8.310 nan 0.000 0.449 179 L N 0.708 121.897 121.223 -0.057 0.000 2.141 179 L HA 0.037 4.362 4.340 -0.025 0.000 0.209 179 L C 2.043 178.914 176.870 0.002 0.000 1.094 179 L CA 1.659 56.488 54.840 -0.019 0.000 0.763 179 L CB -1.793 40.269 42.059 0.006 0.000 0.908 179 L HN 0.036 nan 8.230 nan 0.000 0.437 180 T N -0.248 114.330 114.554 0.040 0.000 2.737 180 T HA -0.163 4.172 4.350 -0.025 0.000 0.265 180 T C 2.057 176.692 174.700 -0.108 0.000 1.038 180 T CA 1.666 63.773 62.100 0.011 0.000 1.144 180 T CB -0.457 68.454 68.868 0.071 0.000 0.866 180 T HN 0.275 nan 8.240 nan 0.000 0.434 181 V N 1.501 121.270 119.914 -0.241 0.000 2.332 181 V HA -0.221 3.885 4.120 -0.025 0.000 0.248 181 V C 2.426 178.419 176.094 -0.168 0.000 1.055 181 V CA 2.567 64.704 62.300 -0.272 0.000 1.038 181 V CB -0.451 31.046 31.823 -0.544 0.000 0.651 181 V HN 0.600 nan 8.190 nan 0.000 0.450 182 E N -0.247 119.862 120.200 -0.151 0.000 2.077 182 E HA -0.315 4.020 4.350 -0.025 0.000 0.193 182 E C 2.216 178.777 176.600 -0.066 0.000 0.989 182 E CA 1.702 58.048 56.400 -0.090 0.000 0.800 182 E CB -0.185 29.472 29.700 -0.071 0.000 0.746 182 E HN 0.616 nan 8.360 nan 0.000 0.452 183 K N 0.668 121.030 120.400 -0.063 0.000 2.025 183 K HA -0.082 4.223 4.320 -0.025 0.000 0.207 183 K C 2.103 178.647 176.600 -0.092 0.000 1.049 183 K CA 1.177 57.429 56.287 -0.059 0.000 0.933 183 K CB -0.321 32.154 32.500 -0.040 0.000 0.714 183 K HN 0.179 nan 8.250 nan 0.000 0.438 184 L N 0.570 121.727 121.223 -0.110 0.000 2.131 184 L HA -0.149 4.176 4.340 -0.025 0.000 0.210 184 L C 2.192 179.013 176.870 -0.082 0.000 1.092 184 L CA 1.374 56.142 54.840 -0.120 0.000 0.759 184 L CB -0.342 41.651 42.059 -0.110 0.000 0.903 184 L HN 0.152 nan 8.230 nan 0.000 0.435 185 K N -0.471 119.890 120.400 -0.065 0.000 2.362 185 K HA -0.114 4.191 4.320 -0.025 0.000 0.200 185 K C 2.056 178.636 176.600 -0.034 0.000 1.046 185 K CA 1.596 57.859 56.287 -0.041 0.000 0.952 185 K CB -0.122 32.358 32.500 -0.035 0.000 0.753 185 K HN 0.492 nan 8.250 nan 0.000 0.466 186 T N -1.679 112.851 114.554 -0.040 0.000 3.035 186 T HA 0.059 4.395 4.350 -0.025 0.000 0.259 186 T C 1.755 176.437 174.700 -0.031 0.000 1.078 186 T CA 0.354 62.438 62.100 -0.028 0.000 1.132 186 T CB 0.009 68.866 68.868 -0.019 0.000 0.900 186 T HN 0.054 nan 8.240 nan 0.000 0.480 187 L N 1.248 122.437 121.223 -0.057 0.000 2.354 187 L HA 0.361 4.686 4.340 -0.025 0.000 0.212 187 L C 1.012 177.852 176.870 -0.050 0.000 1.091 187 L CA -0.062 54.740 54.840 -0.063 0.000 0.828 187 L CB 0.350 42.319 42.059 -0.150 0.000 0.973 187 L HN 0.329 nan 8.230 nan 0.000 0.461 188 V N -4.733 115.151 119.914 -0.049 0.000 3.158 188 V HA 0.459 4.564 4.120 -0.025 0.000 0.311 188 V C -0.246 175.837 176.094 -0.019 0.000 1.181 188 V CA -1.252 61.028 62.300 -0.033 0.000 1.054 188 V CB 1.589 33.390 31.823 -0.037 0.000 1.085 188 V HN 0.041 nan 8.190 nan 0.000 0.446 189 N N 2.875 121.569 118.700 -0.009 0.000 2.434 189 N HA 0.206 4.931 4.740 -0.025 0.000 0.268 189 N C -1.258 174.254 175.510 0.003 0.000 1.256 189 N CA -1.393 51.656 53.050 -0.002 0.000 0.914 189 N CB 1.049 39.538 38.487 0.002 0.000 1.088 189 N HN 0.609 nan 8.380 nan 0.000 0.478 190 P HA -0.119 nan 4.420 nan 0.000 0.220 190 P C 0.715 178.027 177.300 0.019 0.000 1.148 190 P CA 0.956 64.059 63.100 0.005 0.000 0.803 190 P CB 0.056 31.757 31.700 0.001 0.000 0.782 191 A N 0.272 123.105 122.820 0.021 0.000 2.125 191 A HA -0.125 4.180 4.320 -0.025 0.000 0.219 191 A C 1.730 179.341 177.584 0.045 0.000 1.156 191 A CA 1.227 53.282 52.037 0.030 0.000 0.671 191 A CB -0.932 18.082 19.000 0.023 0.000 0.794 191 A HN 0.186 nan 8.150 nan 0.000 0.459 192 N N -0.361 118.368 118.700 0.048 0.000 2.235 192 N HA 0.152 4.877 4.740 -0.025 0.000 0.209 192 N C -0.569 175.001 175.510 0.100 0.000 1.122 192 N CA 0.176 53.271 53.050 0.075 0.000 0.845 192 N CB 0.907 39.431 38.487 0.062 0.000 1.004 192 N HN 0.183 nan 8.380 nan 0.000 0.499 193 V N 1.462 121.419 119.914 0.072 0.000 2.350 193 V HA 0.318 4.424 4.120 -0.025 0.000 0.276 193 V C 0.199 176.345 176.094 0.087 0.000 1.028 193 V CA -0.213 62.127 62.300 0.067 0.000 0.860 193 V CB 1.322 33.160 31.823 0.025 0.000 0.990 193 V HN 0.001 nan 8.190 nan 0.000 0.453 194 T N 5.774 120.390 114.554 0.104 0.000 2.829 194 T HA 0.580 4.915 4.350 -0.025 0.000 0.280 194 T C -0.975 173.837 174.700 0.188 0.000 0.999 194 T CA -0.282 61.893 62.100 0.125 0.000 0.983 194 T CB 1.455 70.392 68.868 0.114 0.000 0.968 194 T HN 0.390 nan 8.240 nan 0.000 0.446 195 F N 3.066 123.020 119.950 0.007 0.000 2.467 195 F HA 0.632 5.144 4.527 -0.025 0.000 0.336 195 F C -0.429 175.369 175.800 -0.003 0.000 1.123 195 F CA -1.356 56.652 58.000 0.012 0.000 0.964 195 F CB 1.055 40.065 39.000 0.018 0.000 1.136 195 F HN 0.355 nan 8.300 nan 0.000 0.447 196 K N 3.657 123.884 120.400 -0.289 0.000 2.378 196 K HA 0.581 4.887 4.320 -0.025 0.000 0.252 196 K C -0.858 175.343 176.600 -0.664 0.000 0.931 196 K CA -0.863 55.165 56.287 -0.432 0.000 0.794 196 K CB 2.300 34.666 32.500 -0.223 0.000 1.181 196 K HN 0.710 nan 8.250 nan 0.000 0.425 197 T N -1.154 112.935 114.554 -0.776 0.000 2.908 197 T HA 0.556 4.892 4.350 -0.025 0.000 0.290 197 T C -0.998 173.233 174.700 -0.782 0.000 1.034 197 T CA -0.750 60.993 62.100 -0.596 0.000 1.010 197 T CB 0.686 69.321 68.868 -0.388 0.000 1.068 197 T HN 0.382 nan 8.240 nan 0.000 0.481 198 Y N 0.031 120.309 120.300 -0.035 0.000 2.338 198 Y HA 0.463 4.997 4.550 -0.025 0.000 0.333 198 Y C 0.398 176.306 175.900 0.014 0.000 0.968 198 Y CA -1.028 57.068 58.100 -0.008 0.000 1.123 198 Y CB 1.728 40.191 38.460 0.005 0.000 1.165 198 Y HN 0.808 nan 8.280 nan 0.000 0.452 199 E N 1.851 122.108 120.200 0.096 0.000 2.324 199 E HA 0.363 4.698 4.350 -0.025 0.000 0.271 199 E C 0.994 177.645 176.600 0.086 0.000 1.028 199 E CA 0.927 57.367 56.400 0.068 0.000 0.890 199 E CB 0.409 30.129 29.700 0.033 0.000 1.004 199 E HN 0.979 nan 8.360 nan 0.000 0.431 200 G N 4.100 112.949 108.800 0.081 0.000 2.205 200 G HA2 -0.341 3.605 3.960 -0.025 0.000 0.261 200 G HA3 -0.341 3.605 3.960 -0.025 0.000 0.261 200 G C 0.274 175.225 174.900 0.086 0.000 0.980 200 G CA 0.436 45.580 45.100 0.074 0.000 0.632 200 G HN 0.564 nan 8.290 nan 0.000 0.533 201 M N 1.131 120.802 119.600 0.118 0.000 2.185 201 M HA 0.694 5.159 4.480 -0.025 0.000 0.357 201 M C 1.024 177.411 176.300 0.145 0.000 1.260 201 M CA -0.178 55.193 55.300 0.117 0.000 1.124 201 M CB 0.497 33.180 32.600 0.138 0.000 1.600 201 M HN 0.321 nan 8.290 nan 0.000 0.467 202 M N 1.535 121.215 119.600 0.133 0.000 2.312 202 M HA 0.192 4.657 4.480 -0.025 0.000 0.214 202 M C -0.116 176.332 176.300 0.247 0.000 0.803 202 M CA -0.386 55.022 55.300 0.179 0.000 1.831 202 M CB 0.068 32.756 32.600 0.148 0.000 1.114 202 M HN 0.581 nan 8.290 nan 0.000 0.892 203 H N 0.971 120.153 119.070 0.187 0.000 2.923 203 H HA 0.334 4.876 4.556 -0.024 0.000 0.251 203 H C -1.005 174.569 175.328 0.410 0.000 1.741 203 H CA -0.155 56.071 56.048 0.298 0.000 1.387 203 H CB -0.182 29.738 29.762 0.264 0.000 1.740 203 H HN 0.501 nan 8.280 nan 0.000 0.544 204 S N 1.199 117.015 115.700 0.193 0.000 2.683 204 S HA 0.484 4.939 4.470 -0.025 0.000 0.269 204 S C -0.469 174.096 174.600 -0.059 0.000 1.165 204 S CA -0.478 57.678 58.200 -0.074 0.000 0.840 204 S CB 0.635 63.785 63.200 -0.083 0.000 1.169 204 S HN 0.467 nan 8.310 nan 0.000 0.490 205 S N -0.265 115.298 115.700 -0.228 0.000 2.690 205 S HA 0.894 5.349 4.470 -0.025 0.000 0.285 205 S C 0.446 174.924 174.600 -0.203 0.000 1.135 205 S CA -0.161 57.944 58.200 -0.159 0.000 1.020 205 S CB 0.276 63.386 63.200 -0.151 0.000 1.159 205 S HN 2.151 nan 8.310 nan 0.000 0.534 206 C N -1.654 117.494 119.300 -0.254 0.000 3.318 206 C HA 0.576 5.022 4.460 -0.025 0.000 0.322 206 C C 1.238 176.095 174.990 -0.221 0.000 1.398 206 C CA -0.514 58.375 59.018 -0.215 0.000 1.339 206 C CB 0.667 28.310 27.740 -0.162 0.000 1.668 206 C HN 1.056 nan 8.230 nan 0.000 0.462 207 Q N 0.130 119.835 119.800 -0.158 0.000 2.084 207 Q HA -0.241 4.084 4.340 -0.025 0.000 0.202 207 Q C 2.030 177.963 176.000 -0.112 0.000 0.978 207 Q CA 2.570 58.291 55.803 -0.136 0.000 0.844 207 Q CB -0.120 28.560 28.738 -0.096 0.000 0.898 207 Q HN 0.831 nan 8.270 nan 0.000 0.426 208 Q N 0.944 120.699 119.800 -0.075 0.000 2.124 208 Q HA -0.211 4.114 4.340 -0.025 0.000 0.202 208 Q C 1.627 177.602 176.000 -0.042 0.000 0.977 208 Q CA 2.097 57.903 55.803 0.004 0.000 0.850 208 Q CB -0.191 28.633 28.738 0.143 0.000 0.901 208 Q HN 0.512 nan 8.270 nan 0.000 0.429 209 E N -1.098 118.888 120.200 -0.357 0.000 2.051 209 E HA -0.184 4.151 4.350 -0.025 0.000 0.192 209 E C 1.676 178.152 176.600 -0.206 0.000 0.991 209 E CA 1.365 57.440 56.400 -0.543 0.000 0.799 209 E CB -0.012 29.093 29.700 -0.991 0.000 0.748 209 E HN 0.344 nan 8.360 nan 0.000 0.449 210 M N 0.082 119.559 119.600 -0.205 0.000 2.213 210 M HA -0.157 4.308 4.480 -0.025 0.000 0.263 210 M C 2.285 178.533 176.300 -0.086 0.000 1.062 210 M CA 1.173 56.366 55.300 -0.178 0.000 1.105 210 M CB -0.872 31.582 32.600 -0.243 0.000 1.385 210 M HN 0.271 nan 8.290 nan 0.000 0.417 211 M N 1.075 120.643 119.600 -0.053 0.000 2.132 211 M HA -0.142 4.323 4.480 -0.025 0.000 0.263 211 M C 1.292 177.625 176.300 0.055 0.000 1.065 211 M CA 1.802 57.104 55.300 0.003 0.000 1.122 211 M CB -0.642 31.965 32.600 0.012 0.000 1.365 211 M HN 0.104 nan 8.290 nan 0.000 0.411 212 D N -0.638 119.808 120.400 0.077 0.000 2.117 212 D HA -0.111 4.514 4.640 -0.025 0.000 0.198 212 D C 2.162 178.550 176.300 0.146 0.000 0.982 212 D CA 1.436 55.513 54.000 0.128 0.000 0.828 212 D CB -0.423 40.486 40.800 0.181 0.000 0.967 212 D HN 0.282 nan 8.370 nan 0.000 0.464 213 V N 1.247 121.223 119.914 0.104 0.000 2.343 213 V HA -0.245 3.860 4.120 -0.025 0.000 0.247 213 V C 2.491 178.729 176.094 0.240 0.000 1.051 213 V CA 1.605 64.003 62.300 0.163 0.000 1.036 213 V CB -0.432 31.456 31.823 0.109 0.000 0.654 213 V HN 0.180 nan 8.190 nan 0.000 0.451 214 K N -0.397 120.097 120.400 0.157 0.000 2.032 214 K HA -0.247 4.058 4.320 -0.025 0.000 0.209 214 K C 2.280 178.983 176.600 0.171 0.000 1.048 214 K CA 1.661 58.043 56.287 0.159 0.000 0.927 214 K CB -0.123 32.423 32.500 0.077 0.000 0.712 214 K HN 0.378 nan 8.250 nan 0.000 0.441 215 Q N -0.310 119.586 119.800 0.159 0.000 2.167 215 Q HA -0.157 4.168 4.340 -0.025 0.000 0.202 215 Q C 1.944 178.058 176.000 0.189 0.000 0.970 215 Q CA 1.260 57.151 55.803 0.147 0.000 0.855 215 Q CB -0.316 28.496 28.738 0.125 0.000 0.911 215 Q HN 0.406 nan 8.270 nan 0.000 0.438 216 F N 0.987 120.988 119.950 0.084 0.000 2.113 216 F HA -0.128 4.387 4.527 -0.020 0.000 0.297 216 F C 2.026 177.875 175.800 0.081 0.000 1.103 216 F CA 0.937 58.986 58.000 0.082 0.000 1.248 216 F CB -0.135 38.921 39.000 0.094 0.000 0.999 216 F HN -0.072 nan 8.300 nan 0.000 0.475 217 I N 0.451 121.175 120.570 0.256 0.000 2.179 217 I HA -0.302 3.853 4.170 -0.025 0.000 0.242 217 I C 1.832 177.964 176.117 0.026 0.000 1.088 217 I CA 1.648 63.029 61.300 0.134 0.000 1.357 217 I CB -0.545 37.608 38.000 0.256 0.000 1.051 217 I HN 0.118 nan 8.210 nan 0.000 0.409 218 D N 0.480 120.926 120.400 0.077 0.000 2.183 218 D HA -0.162 4.463 4.640 -0.025 0.000 0.203 218 D C 2.043 178.361 176.300 0.030 0.000 0.969 218 D CA 0.921 54.958 54.000 0.063 0.000 0.842 218 D CB -0.166 40.687 40.800 0.088 0.000 0.957 218 D HN 0.254 nan 8.370 nan 0.000 0.484 219 K N 0.381 120.775 120.400 -0.010 0.000 2.097 219 K HA -0.017 4.289 4.320 -0.025 0.000 0.205 219 K C 1.861 178.407 176.600 -0.090 0.000 1.050 219 K CA 0.644 56.908 56.287 -0.039 0.000 0.938 219 K CB 0.031 32.504 32.500 -0.045 0.000 0.718 219 K HN 0.104 nan 8.250 nan 0.000 0.442 220 L N 0.556 121.675 121.223 -0.174 0.000 2.446 220 L HA 0.077 4.402 4.340 -0.025 0.000 0.219 220 L C 0.546 177.357 176.870 -0.099 0.000 1.116 220 L CA 0.224 54.948 54.840 -0.194 0.000 0.844 220 L CB 0.308 42.144 42.059 -0.371 0.000 0.970 220 L HN 0.104 nan 8.230 nan 0.000 0.457 221 L N 1.603 122.801 121.223 -0.041 0.000 2.784 221 L HA 0.320 4.646 4.340 -0.025 0.000 0.241 221 L C -2.212 174.757 176.870 0.163 0.000 1.352 221 L CA -1.516 53.347 54.840 0.039 0.000 0.911 221 L CB 0.297 42.365 42.059 0.015 0.000 1.227 221 L HN -0.107 nan 8.230 nan 0.000 0.501 222 P HA 0.180 nan 4.420 nan 0.000 0.272 222 P C -2.527 174.710 177.300 -0.105 0.000 1.240 222 P CA -1.201 61.931 63.100 0.055 0.000 0.791 222 P CB -0.232 31.465 31.700 -0.006 0.000 0.978 223 P HA 0.027 nan 4.420 nan 0.000 0.267 223 P C -0.930 176.209 177.300 -0.269 0.000 1.200 223 P CA 0.332 63.105 63.100 -0.545 0.000 0.772 223 P CB 0.271 31.769 31.700 -0.336 0.000 0.855 224 I N 0.000 120.421 120.570 -0.249 0.000 2.984 224 I HA 0.000 4.155 4.170 -0.025 0.000 0.288 224 I CA 0.000 61.215 61.300 -0.142 0.000 1.566 224 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494