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 1q5r_1_D DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.436 118.771 120.200 0.013 0.000 2.576 10 E HA 0.116 4.466 4.350 -0.000 0.000 0.214 10 E C 0.016 176.629 176.600 0.022 0.000 0.859 10 E CA -0.223 56.185 56.400 0.015 0.000 1.399 10 E CB -0.109 29.601 29.700 0.016 0.000 1.374 10 E HN 0.205 nan 8.360 nan 0.000 0.718 11 Q N 1.240 121.055 119.800 0.026 0.000 3.041 11 Q HA 0.250 4.590 4.340 -0.000 0.000 0.372 11 Q C 0.534 176.556 176.000 0.036 0.000 1.241 11 Q CA 0.040 55.866 55.803 0.038 0.000 1.010 11 Q CB 0.504 29.265 28.738 0.039 0.000 1.467 11 Q HN 0.391 nan 8.270 nan 0.000 0.462 12 I N -0.752 119.832 120.570 0.024 0.000 3.059 12 I HA -0.125 4.045 4.170 -0.000 0.000 0.270 12 I C 1.771 177.898 176.117 0.016 0.000 1.238 12 I CA 0.571 61.875 61.300 0.007 0.000 1.478 12 I CB -0.182 37.808 38.000 -0.017 0.000 1.097 12 I HN 0.191 nan 8.210 nan 0.000 0.455 13 M N 0.152 119.785 119.600 0.056 0.000 2.229 13 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 13 M C 2.406 178.833 176.300 0.211 0.000 1.063 13 M CA 1.445 56.831 55.300 0.143 0.000 1.114 13 M CB -1.308 31.417 32.600 0.209 0.000 1.387 13 M HN 0.190 nan 8.290 nan 0.000 0.420 14 R N 0.970 121.551 120.500 0.136 0.000 2.081 14 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 14 R C 1.457 177.824 176.300 0.112 0.000 1.131 14 R CA 2.058 58.233 56.100 0.126 0.000 0.960 14 R CB -0.185 30.162 30.300 0.079 0.000 0.856 14 R HN 0.310 nan 8.270 nan 0.000 0.436 15 D N -0.328 120.115 120.400 0.072 0.000 2.077 15 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 15 D C 1.977 178.305 176.300 0.046 0.000 0.989 15 D CA 1.619 55.644 54.000 0.043 0.000 0.831 15 D CB -0.172 40.637 40.800 0.015 0.000 0.979 15 D HN 0.200 nan 8.370 nan 0.000 0.449 16 R N 0.501 121.014 120.500 0.022 0.000 2.119 16 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 16 R C 2.390 178.790 176.300 0.166 0.000 1.146 16 R CA 1.442 57.528 56.100 -0.023 0.000 0.962 16 R CB -0.626 29.491 30.300 -0.305 0.000 0.863 16 R HN 0.101 nan 8.270 nan 0.000 0.442 17 S N 0.547 116.474 115.700 0.379 0.000 2.359 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 17 S C 1.885 176.509 174.600 0.039 0.000 1.035 17 S CA 1.246 59.702 58.200 0.427 0.000 1.018 17 S CB -0.068 63.394 63.200 0.438 0.000 0.876 17 S HN 0.269 nan 8.310 nan 0.000 0.448 18 E N 0.768 121.001 120.200 0.055 0.000 2.077 18 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 18 E C 2.155 178.720 176.600 -0.057 0.000 0.989 18 E CA 1.021 57.417 56.400 -0.005 0.000 0.800 18 E CB -0.536 29.176 29.700 0.020 0.000 0.746 18 E HN 0.565 nan 8.360 nan 0.000 0.452 19 L N 0.475 121.673 121.223 -0.041 0.000 2.043 19 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 19 L C 2.309 179.121 176.870 -0.097 0.000 1.075 19 L CA 1.762 56.573 54.840 -0.048 0.000 0.752 19 L CB -0.226 41.819 42.059 -0.024 0.000 0.891 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 A N -0.363 122.334 122.820 -0.205 0.000 1.854 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 20 A C 2.436 179.787 177.584 -0.387 0.000 1.192 20 A CA 1.429 53.248 52.037 -0.363 0.000 0.611 20 A CB -0.722 17.798 19.000 -0.800 0.000 0.832 20 A HN 0.448 nan 8.150 nan 0.000 0.442 21 R N 0.251 120.462 120.500 -0.481 0.000 2.103 21 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 21 R C 1.973 178.223 176.300 -0.085 0.000 1.142 21 R CA 2.084 58.062 56.100 -0.204 0.000 0.960 21 R CB -0.304 29.948 30.300 -0.080 0.000 0.858 21 R HN 0.563 nan 8.270 nan 0.000 0.439 22 K N -1.097 119.257 120.400 -0.077 0.000 2.097 22 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 22 K C 2.096 178.682 176.600 -0.024 0.000 1.050 22 K CA 1.177 57.444 56.287 -0.034 0.000 0.938 22 K CB -0.266 32.219 32.500 -0.025 0.000 0.718 22 K HN 0.341 nan 8.250 nan 0.000 0.442 23 G N 1.595 110.375 108.800 -0.035 0.000 2.418 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 23 G C 1.465 176.370 174.900 0.009 0.000 1.158 23 G CA 0.667 45.762 45.100 -0.008 0.000 0.771 23 G HN 0.153 nan 8.290 nan 0.000 0.545 24 I N 1.309 121.879 120.570 0.001 0.000 2.676 24 I HA -0.017 4.153 4.170 -0.000 0.000 0.259 24 I C 3.149 179.277 176.117 0.019 0.000 1.194 24 I CA 0.488 61.802 61.300 0.023 0.000 1.473 24 I CB -0.114 37.908 38.000 0.037 0.000 1.096 24 I HN 0.224 nan 8.210 nan 0.000 0.443 25 A N 2.136 124.961 122.820 0.009 0.000 1.851 25 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 25 A C 1.686 179.277 177.584 0.013 0.000 1.195 25 A CA 1.180 53.223 52.037 0.010 0.000 0.622 25 A CB -0.587 18.416 19.000 0.004 0.000 0.831 25 A HN 0.486 nan 8.150 nan 0.000 0.444 26 R N -1.611 118.897 120.500 0.013 0.000 2.652 26 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 26 R C 0.580 176.893 176.300 0.022 0.000 1.162 26 R CA -0.151 55.958 56.100 0.015 0.000 1.199 26 R CB -0.311 29.997 30.300 0.014 0.000 1.166 26 R HN 1.344 nan 8.270 nan 0.000 0.597 27 G N 0.266 109.080 108.800 0.023 0.000 2.728 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G C -0.582 174.332 174.900 0.025 0.000 1.337 27 G CA -0.559 44.559 45.100 0.031 0.000 0.861 27 G HN 0.628 nan 8.290 nan 0.000 0.597 28 R N 0.088 120.604 120.500 0.026 0.000 3.026 28 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 28 R C 0.921 177.227 176.300 0.010 0.000 1.013 28 R CA 0.709 56.820 56.100 0.018 0.000 1.188 28 R CB -0.588 29.725 30.300 0.023 0.000 1.151 28 R HN 0.781 nan 8.270 nan 0.000 0.514 29 S N -1.313 114.391 115.700 0.007 0.000 2.709 29 S HA 0.714 5.184 4.470 -0.000 0.000 0.302 29 S C -0.715 173.886 174.600 0.001 0.000 1.127 29 S CA -0.835 57.365 58.200 -0.000 0.000 0.905 29 S CB 2.280 65.481 63.200 0.001 0.000 1.151 29 S HN 0.276 nan 8.310 nan 0.000 0.510 30 V N 1.145 121.057 119.914 -0.003 0.000 2.971 30 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 30 V C -1.291 174.809 176.094 0.009 0.000 1.130 30 V CA -0.637 61.669 62.300 0.009 0.000 0.964 30 V CB 2.091 33.915 31.823 0.002 0.000 1.029 30 V HN 0.666 nan 8.190 nan 0.000 0.427 31 V N 3.785 123.708 119.914 0.014 0.000 2.531 31 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 31 V C -0.673 175.401 176.094 -0.033 0.000 1.034 31 V CA -0.590 61.708 62.300 -0.003 0.000 0.865 31 V CB 1.987 33.794 31.823 -0.026 0.000 0.995 31 V HN 0.604 nan 8.190 nan 0.000 0.424 32 V N 6.317 126.195 119.914 -0.060 0.000 2.540 32 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 32 V C -0.540 175.495 176.094 -0.099 0.000 1.035 32 V CA -0.539 61.638 62.300 -0.206 0.000 0.873 32 V CB 1.557 33.219 31.823 -0.269 0.000 0.992 32 V HN 0.820 nan 8.190 nan 0.000 0.428 33 L N 1.896 123.061 121.223 -0.097 0.000 2.479 33 L HA 0.871 5.211 4.340 -0.000 0.000 0.255 33 L C -0.277 176.688 176.870 0.157 0.000 1.026 33 L CA -0.471 54.402 54.840 0.055 0.000 0.842 33 L CB 1.895 44.025 42.059 0.118 0.000 1.444 33 L HN 0.375 nan 8.230 nan 0.000 0.409 34 T N 1.929 116.636 114.554 0.255 0.000 2.882 34 T HA 0.798 5.147 4.350 -0.000 0.000 0.287 34 T C -0.661 174.352 174.700 0.522 0.000 0.992 34 T CA 0.162 62.459 62.100 0.327 0.000 1.076 34 T CB 0.657 69.691 68.868 0.277 0.000 0.961 34 T HN 0.681 nan 8.240 nan 0.000 0.490 35 F N -0.140 119.876 119.950 0.109 0.000 3.090 35 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 35 F C 1.072 176.891 175.800 0.031 0.000 1.189 35 F CA -1.460 56.575 58.000 0.058 0.000 0.907 35 F CB 0.792 39.812 39.000 0.033 0.000 1.445 35 F HN 0.433 nan 8.300 nan 0.000 0.500 36 R N 0.517 121.053 120.500 0.061 0.000 2.115 36 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 36 R C 1.068 177.164 176.300 -0.340 0.000 1.133 36 R CA 2.927 58.976 56.100 -0.084 0.000 0.935 36 R CB -0.759 29.589 30.300 0.081 0.000 0.853 36 R HN 0.799 nan 8.270 nan 0.000 0.433 37 D N -1.608 118.390 120.400 -0.669 0.000 2.149 37 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 37 D C 1.205 177.120 176.300 -0.641 0.000 0.972 37 D CA 1.613 55.272 54.000 -0.568 0.000 0.835 37 D CB 0.447 41.066 40.800 -0.301 0.000 0.966 37 D HN 0.591 nan 8.370 nan 0.000 0.476 38 G N -1.002 107.134 108.800 -1.105 0.000 2.229 38 G HA2 0.141 4.101 3.960 -0.000 0.000 0.089 38 G HA3 0.141 4.101 3.960 -0.000 0.000 0.089 38 G C -1.277 173.428 174.900 -0.326 0.000 0.832 38 G CA -0.021 44.783 45.100 -0.493 0.000 1.234 38 G HN 0.066 nan 8.290 nan 0.000 0.466 39 V N 1.253 121.156 119.914 -0.018 0.000 2.686 39 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 39 V C -1.061 175.226 176.094 0.321 0.000 1.065 39 V CA -0.555 61.844 62.300 0.165 0.000 0.894 39 V CB 1.793 33.647 31.823 0.051 0.000 1.004 39 V HN 0.744 nan 8.190 nan 0.000 0.424 40 L N 4.481 125.829 121.223 0.209 0.000 2.317 40 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 40 L C -1.281 175.446 176.870 -0.238 0.000 1.024 40 L CA 0.111 54.982 54.840 0.052 0.000 0.810 40 L CB 1.295 43.263 42.059 -0.152 0.000 1.240 40 L HN 0.493 nan 8.230 nan 0.000 0.427 41 F N 4.943 124.926 119.950 0.055 0.000 2.382 41 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 41 F C -0.417 175.400 175.800 0.027 0.000 1.109 41 F CA -0.677 57.355 58.000 0.054 0.000 1.031 41 F CB 1.682 40.733 39.000 0.085 0.000 1.234 41 F HN 0.070 nan 8.300 nan 0.000 0.445 42 V N 3.342 123.331 119.914 0.126 0.000 2.376 42 V HA 0.845 4.965 4.120 -0.000 0.000 0.287 42 V C -0.341 175.801 176.094 0.081 0.000 1.015 42 V CA -0.740 61.608 62.300 0.080 0.000 0.834 42 V CB 1.260 33.090 31.823 0.013 0.000 1.001 42 V HN 0.806 nan 8.190 nan 0.000 0.428 43 A N 3.536 126.414 122.820 0.095 0.000 2.422 43 A HA 0.745 5.065 4.320 -0.000 0.000 0.302 43 A C -0.456 177.164 177.584 0.061 0.000 1.041 43 A CA -0.707 51.376 52.037 0.076 0.000 0.708 43 A CB 1.142 20.201 19.000 0.099 0.000 1.257 43 A HN 0.775 nan 8.150 nan 0.000 0.414 44 E N 1.803 122.027 120.200 0.040 0.000 2.265 44 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 44 E C -0.680 175.945 176.600 0.042 0.000 1.067 44 E CA 0.094 56.514 56.400 0.033 0.000 0.900 44 E CB 0.414 30.126 29.700 0.021 0.000 1.017 44 E HN 0.452 nan 8.360 nan 0.000 0.431 45 N N 4.538 123.262 118.700 0.041 0.000 2.616 45 N HA 0.094 4.834 4.740 -0.000 0.000 0.281 45 N C -2.368 173.152 175.510 0.018 0.000 1.145 45 N CA -1.483 51.590 53.050 0.038 0.000 0.919 45 N CB 1.515 40.040 38.487 0.064 0.000 1.509 45 N HN 0.154 nan 8.380 nan 0.000 0.537 46 P HA -0.035 nan 4.420 nan 0.000 0.222 46 P C 0.666 177.952 177.300 -0.022 0.000 1.153 46 P CA 0.493 63.589 63.100 -0.007 0.000 0.798 46 P CB 0.512 32.206 31.700 -0.011 0.000 0.796 47 S N -0.314 115.360 115.700 -0.044 0.000 2.614 47 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 47 S C 1.063 175.610 174.600 -0.089 0.000 1.303 47 S CA 0.324 58.477 58.200 -0.079 0.000 1.000 47 S CB 0.222 63.346 63.200 -0.128 0.000 0.935 47 S HN 0.218 nan 8.310 nan 0.000 0.551 48 T N 0.335 114.826 114.554 -0.104 0.000 3.016 48 T HA 0.431 4.781 4.350 -0.000 0.000 0.271 48 T C 1.257 175.859 174.700 -0.162 0.000 0.968 48 T CA 0.184 62.232 62.100 -0.087 0.000 0.891 48 T CB 0.138 69.001 68.868 -0.009 0.000 1.149 48 T HN 0.552 nan 8.240 nan 0.000 0.524 49 A N 1.661 124.363 122.820 -0.197 0.000 1.887 49 A HA 0.575 4.895 4.320 -0.000 0.000 0.210 49 A C 0.835 178.234 177.584 -0.310 0.000 1.221 49 A CA 0.166 52.107 52.037 -0.160 0.000 0.635 49 A CB -0.241 18.703 19.000 -0.092 0.000 0.881 49 A HN 0.464 nan 8.150 nan 0.000 0.456 50 L N 0.785 121.797 121.223 -0.352 0.000 2.357 50 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 50 L C -0.161 176.468 176.870 -0.402 0.000 1.080 50 L CA -0.699 53.963 54.840 -0.297 0.000 0.803 50 L CB 0.688 42.497 42.059 -0.418 0.000 1.174 50 L HN 0.379 nan 8.230 nan 0.000 0.443 51 H N 0.993 120.219 119.070 0.260 0.000 2.855 51 H HA 0.408 4.964 4.556 -0.000 0.000 0.363 51 H C -0.569 175.030 175.328 0.451 0.000 1.185 51 H CA -0.770 55.449 56.048 0.285 0.000 1.174 51 H CB 2.613 32.511 29.762 0.227 0.000 1.857 51 H HN 0.523 nan 8.280 nan 0.000 0.565 52 K N 0.283 120.967 120.400 0.474 0.000 2.481 52 K HA 0.278 4.598 4.320 -0.000 0.000 0.210 52 K C -0.367 176.398 176.600 0.275 0.000 1.161 52 K CA 0.196 56.694 56.287 0.351 0.000 1.023 52 K CB 1.517 34.094 32.500 0.129 0.000 0.971 52 K HN 0.083 nan 8.250 nan 0.000 0.577 53 V N 0.755 120.848 119.914 0.298 0.000 2.680 53 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 53 V C -0.562 175.643 176.094 0.185 0.000 1.052 53 V CA -0.794 61.627 62.300 0.203 0.000 0.908 53 V CB 1.762 33.665 31.823 0.133 0.000 1.001 53 V HN 0.129 nan 8.190 nan 0.000 0.431 54 S N 2.100 117.847 115.700 0.078 0.000 2.587 54 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 54 S C -1.172 173.000 174.600 -0.714 0.000 1.154 54 S CA -0.686 57.362 58.200 -0.254 0.000 0.824 54 S CB 1.862 64.978 63.200 -0.140 0.000 1.118 54 S HN 0.952 nan 8.310 nan 0.000 0.462 55 E N 2.408 121.829 120.200 -1.298 0.000 2.344 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 55 E C 0.214 176.590 176.600 -0.373 0.000 1.021 55 E CA -0.338 55.385 56.400 -1.128 0.000 0.887 55 E CB 0.598 29.715 29.700 -0.972 0.000 0.997 55 E HN 0.665 nan 8.360 nan 0.000 0.429 56 L N 4.275 125.435 121.223 -0.105 0.000 2.200 56 L HA 0.142 4.482 4.340 -0.000 0.000 0.200 56 L C 0.223 177.196 176.870 0.172 0.000 1.072 56 L CA 0.468 55.347 54.840 0.066 0.000 0.787 56 L CB 0.251 42.436 42.059 0.209 0.000 0.957 56 L HN 0.680 nan 8.230 nan 0.000 0.459 57 Y N -1.485 118.819 120.300 0.006 0.000 3.129 57 Y HA 0.119 4.669 4.550 -0.000 0.000 0.266 57 Y C 0.626 176.552 175.900 0.043 0.000 2.052 57 Y CA -0.699 57.413 58.100 0.019 0.000 1.035 57 Y CB 0.104 38.590 38.460 0.043 0.000 2.140 57 Y HN -0.154 nan 8.280 nan 0.000 0.420 58 D N -0.032 120.231 120.400 -0.229 0.000 2.117 58 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 58 D C 0.891 177.241 176.300 0.082 0.000 0.982 58 D CA 1.496 55.419 54.000 -0.127 0.000 0.828 58 D CB 0.202 40.907 40.800 -0.158 0.000 0.967 58 D HN 0.223 nan 8.370 nan 0.000 0.464 59 R N -0.174 120.436 120.500 0.185 0.000 2.629 59 R HA 0.342 4.682 4.340 -0.000 0.000 0.386 59 R C -0.253 176.190 176.300 0.238 0.000 1.071 59 R CA -0.157 56.057 56.100 0.190 0.000 1.104 59 R CB 0.695 31.091 30.300 0.161 0.000 1.370 59 R HN 0.161 nan 8.270 nan 0.000 0.574 60 L N -0.449 120.935 121.223 0.268 0.000 2.354 60 L HA 0.784 5.124 4.340 -0.000 0.000 0.269 60 L C 0.348 177.398 176.870 0.299 0.000 1.005 60 L CA -1.147 53.868 54.840 0.290 0.000 0.819 60 L CB 2.295 44.521 42.059 0.278 0.000 1.311 60 L HN 0.027 nan 8.230 nan 0.000 0.423 61 G N 0.739 109.759 108.800 0.366 0.000 2.569 61 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 61 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 61 G C -2.160 172.948 174.900 0.347 0.000 1.269 61 G CA -0.348 44.940 45.100 0.313 0.000 0.959 61 G HN 0.361 nan 8.290 nan 0.000 0.478 62 F N 0.686 120.634 119.950 -0.002 0.000 2.569 62 F HA 0.790 5.317 4.527 -0.000 0.000 0.312 62 F C -0.485 175.328 175.800 0.022 0.000 1.109 62 F CA -0.940 57.100 58.000 0.067 0.000 0.919 62 F CB 2.105 41.142 39.000 0.060 0.000 1.211 62 F HN 0.823 nan 8.300 nan 0.000 0.446 63 A N 3.996 126.529 122.820 -0.479 0.000 2.486 63 A HA 1.000 5.320 4.320 -0.000 0.000 0.300 63 A C -1.739 175.422 177.584 -0.704 0.000 1.048 63 A CA -0.062 51.784 52.037 -0.317 0.000 0.696 63 A CB 1.336 20.418 19.000 0.137 0.000 1.278 63 A HN 1.802 nan 8.150 nan 0.000 0.405 64 A N 0.400 122.868 122.820 -0.586 0.000 2.602 64 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 64 A C -0.736 176.380 177.584 -0.779 0.000 1.114 64 A CA -0.032 51.593 52.037 -0.686 0.000 0.683 64 A CB 1.150 19.735 19.000 -0.692 0.000 1.281 64 A HN 2.357 nan 8.150 nan 0.000 0.416 65 V N -2.469 117.082 119.914 -0.606 0.000 3.114 65 V HA 1.029 5.149 4.120 -0.000 0.000 0.308 65 V C 0.287 176.301 176.094 -0.133 0.000 1.168 65 V CA 0.193 62.262 62.300 -0.385 0.000 1.015 65 V CB 0.884 32.611 31.823 -0.159 0.000 1.050 65 V HN 2.898 nan 8.190 nan 0.000 0.433 66 G N 1.431 110.278 108.800 0.078 0.000 2.295 66 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.195 66 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.195 66 G C -0.679 174.423 174.900 0.337 0.000 1.269 66 G CA -0.210 45.006 45.100 0.194 0.000 1.170 66 G HN 1.173 nan 8.290 nan 0.000 0.511 67 K N 0.271 120.817 120.400 0.244 0.000 2.339 67 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 67 K C 1.196 177.840 176.600 0.074 0.000 1.050 67 K CA -0.239 56.133 56.287 0.141 0.000 0.956 67 K CB 0.399 32.900 32.500 0.001 0.000 0.990 67 K HN 0.564 nan 8.250 nan 0.000 0.475 68 Y N 5.692 125.884 120.300 -0.180 0.000 2.006 68 Y HA -0.425 4.125 4.550 -0.000 0.000 0.266 68 Y C 1.933 177.344 175.900 -0.814 0.000 1.133 68 Y CA 2.736 60.378 58.100 -0.764 0.000 1.098 68 Y CB -0.365 37.882 38.460 -0.355 0.000 0.969 68 Y HN 0.907 nan 8.280 nan 0.000 0.482 69 N N 0.558 119.005 118.700 -0.421 0.000 2.133 69 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 69 N C 1.366 176.584 175.510 -0.486 0.000 1.012 69 N CA 2.279 55.066 53.050 -0.440 0.000 0.871 69 N CB -0.822 37.564 38.487 -0.168 0.000 1.011 69 N HN 0.682 nan 8.380 nan 0.000 0.435 70 E N 0.490 120.388 120.200 -0.504 0.000 2.016 70 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 70 E C 2.024 178.419 176.600 -0.342 0.000 0.985 70 E CA 1.229 57.228 56.400 -0.669 0.000 0.802 70 E CB -0.500 28.561 29.700 -1.065 0.000 0.762 70 E HN 0.608 nan 8.360 nan 0.000 0.448 71 F N 2.183 122.034 119.950 -0.165 0.000 2.365 71 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 71 F C 2.023 177.832 175.800 0.015 0.000 1.090 71 F CA 1.063 59.079 58.000 0.027 0.000 1.408 71 F CB -0.418 38.633 39.000 0.085 0.000 1.060 71 F HN -0.083 nan 8.300 nan 0.000 0.534 72 E N 1.393 121.211 120.200 -0.637 0.000 2.047 72 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 72 E C 1.799 178.252 176.600 -0.246 0.000 0.987 72 E CA 1.810 57.870 56.400 -0.566 0.000 0.799 72 E CB -0.543 28.488 29.700 -1.114 0.000 0.752 72 E HN 0.328 nan 8.360 nan 0.000 0.449 73 N N 0.364 118.953 118.700 -0.184 0.000 2.036 73 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 73 N C 1.882 177.433 175.510 0.069 0.000 1.037 73 N CA 1.574 54.607 53.050 -0.029 0.000 0.855 73 N CB -0.497 38.031 38.487 0.068 0.000 1.033 73 N HN 0.233 nan 8.380 nan 0.000 0.423 74 L N 0.496 121.836 121.223 0.195 0.000 2.127 74 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 74 L C 2.626 179.638 176.870 0.238 0.000 1.089 74 L CA 0.938 55.983 54.840 0.343 0.000 0.757 74 L CB -0.317 42.016 42.059 0.456 0.000 0.899 74 L HN 0.191 nan 8.230 nan 0.000 0.434 75 R N 0.548 121.001 120.500 -0.079 0.000 2.080 75 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 75 R C 2.462 178.576 176.300 -0.310 0.000 1.137 75 R CA 1.592 57.291 56.100 -0.669 0.000 0.943 75 R CB -0.151 29.709 30.300 -0.733 0.000 0.846 75 R HN 0.372 nan 8.270 nan 0.000 0.431 76 R N -0.101 120.300 120.500 -0.164 0.000 2.070 76 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 76 R C 2.351 178.623 176.300 -0.047 0.000 1.137 76 R CA 1.343 57.384 56.100 -0.099 0.000 0.945 76 R CB -0.669 29.588 30.300 -0.072 0.000 0.845 76 R HN 0.237 nan 8.270 nan 0.000 0.430 77 A N 1.162 123.980 122.820 -0.003 0.000 1.997 77 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 77 A C 2.376 179.944 177.584 -0.027 0.000 1.172 77 A CA 2.108 54.148 52.037 0.005 0.000 0.645 77 A CB -1.162 17.865 19.000 0.045 0.000 0.813 77 A HN 0.529 nan 8.150 nan 0.000 0.454 78 G N -0.027 108.769 108.800 -0.007 0.000 2.424 78 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.214 78 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.214 78 G C 1.415 176.320 174.900 0.008 0.000 1.202 78 G CA 0.899 45.981 45.100 -0.030 0.000 0.793 78 G HN 0.357 nan 8.290 nan 0.000 0.534 79 I N 1.179 121.739 120.570 -0.017 0.000 2.113 79 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 79 I C 2.946 179.074 176.117 0.018 0.000 1.057 79 I CA 1.019 62.320 61.300 0.001 0.000 1.314 79 I CB -1.495 36.480 38.000 -0.042 0.000 1.022 79 I HN 0.030 nan 8.210 nan 0.000 0.408 80 V N 0.605 120.520 119.914 0.002 0.000 2.220 80 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 80 V C 2.621 178.721 176.094 0.010 0.000 1.049 80 V CA 2.425 64.727 62.300 0.003 0.000 1.003 80 V CB -1.084 30.739 31.823 0.000 0.000 0.634 80 V HN 0.439 nan 8.190 nan 0.000 0.444 81 H N 0.530 119.549 119.070 -0.085 0.000 2.357 81 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 81 H C 2.112 177.369 175.328 -0.118 0.000 1.108 81 H CA 2.269 58.255 56.048 -0.104 0.000 1.273 81 H CB -0.372 29.296 29.762 -0.158 0.000 1.367 81 H HN 0.393 nan 8.280 nan 0.000 0.498 82 A N 0.341 123.086 122.820 -0.125 0.000 1.858 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 82 A C 2.265 179.629 177.584 -0.366 0.000 1.190 82 A CA 1.869 53.716 52.037 -0.317 0.000 0.617 82 A CB -0.666 18.201 19.000 -0.222 0.000 0.827 82 A HN 0.537 nan 8.150 nan 0.000 0.443 83 D N -0.806 119.544 120.400 -0.083 0.000 2.104 83 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 83 D C 1.982 178.289 176.300 0.011 0.000 0.994 83 D CA 1.210 55.252 54.000 0.071 0.000 0.830 83 D CB -0.291 40.560 40.800 0.085 0.000 0.959 83 D HN 0.203 nan 8.370 nan 0.000 0.452 84 M N 0.376 119.941 119.600 -0.058 0.000 2.073 84 M HA -0.165 4.315 4.480 -0.000 0.000 0.258 84 M C 2.233 178.507 176.300 -0.044 0.000 1.070 84 M CA 1.473 56.748 55.300 -0.041 0.000 1.103 84 M CB -0.744 31.800 32.600 -0.093 0.000 1.321 84 M HN -0.024 nan 8.290 nan 0.000 0.405 85 R N -0.948 119.461 120.500 -0.153 0.000 2.083 85 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 85 R C 2.282 178.617 176.300 0.059 0.000 1.137 85 R CA 1.510 57.585 56.100 -0.042 0.000 0.951 85 R CB -0.882 29.311 30.300 -0.179 0.000 0.851 85 R HN 0.568 nan 8.270 nan 0.000 0.434 86 G N -0.149 108.630 108.800 -0.035 0.000 2.421 86 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 86 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 86 G C 1.210 176.203 174.900 0.154 0.000 1.171 86 G CA 0.779 45.938 45.100 0.097 0.000 0.775 86 G HN 0.326 nan 8.290 nan 0.000 0.543 87 Y N 2.113 122.420 120.300 0.011 0.000 2.114 87 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 87 Y C 3.114 178.968 175.900 -0.077 0.000 1.143 87 Y CA 1.791 59.881 58.100 -0.017 0.000 1.135 87 Y CB -0.388 38.053 38.460 -0.032 0.000 0.980 87 Y HN 0.224 nan 8.280 nan 0.000 0.499 88 S N -0.867 114.739 115.700 -0.157 0.000 2.419 88 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 88 S C 0.589 174.824 174.600 -0.608 0.000 1.016 88 S CA 1.500 59.424 58.200 -0.460 0.000 0.974 88 S CB -0.270 62.595 63.200 -0.558 0.000 0.786 88 S HN 0.543 nan 8.310 nan 0.000 0.492 89 Y N -0.025 120.216 120.300 -0.098 0.000 2.797 89 Y HA 0.518 5.068 4.550 -0.000 0.000 0.120 89 Y C -0.068 175.797 175.900 -0.058 0.000 0.876 89 Y CA -0.913 57.141 58.100 -0.077 0.000 1.835 89 Y CB 0.326 38.748 38.460 -0.062 0.000 1.190 89 Y HN -0.018 nan 8.280 nan 0.000 0.295 90 D N -1.220 119.297 120.400 0.195 0.000 2.753 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 90 D C 0.074 176.454 176.300 0.135 0.000 1.213 90 D CA -0.542 53.527 54.000 0.115 0.000 0.833 90 D CB 1.680 42.528 40.800 0.081 0.000 1.607 90 D HN 0.202 nan 8.370 nan 0.000 0.463 91 R N 1.181 121.781 120.500 0.168 0.000 2.139 91 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 91 R C 1.510 177.947 176.300 0.228 0.000 1.145 91 R CA 1.098 57.368 56.100 0.283 0.000 0.976 91 R CB -0.003 30.451 30.300 0.256 0.000 0.866 91 R HN 0.275 nan 8.270 nan 0.000 0.449 92 R N 0.470 121.048 120.500 0.131 0.000 2.280 92 R HA -0.042 4.298 4.340 -0.000 0.000 0.207 92 R C 0.946 177.275 176.300 0.049 0.000 1.043 92 R CA 0.842 56.997 56.100 0.092 0.000 1.006 92 R CB 0.150 30.486 30.300 0.060 0.000 0.885 92 R HN 0.275 nan 8.270 nan 0.000 0.467 93 D N -0.230 120.184 120.400 0.024 0.000 2.339 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 93 D C -0.272 175.978 176.300 -0.083 0.000 1.050 93 D CA 0.355 54.321 54.000 -0.057 0.000 0.856 93 D CB 0.578 41.298 40.800 -0.134 0.000 0.922 93 D HN -0.034 nan 8.370 nan 0.000 0.518 94 V N 2.253 122.131 119.914 -0.061 0.000 2.470 94 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 94 V C 0.767 176.834 176.094 -0.045 0.000 1.040 94 V CA 0.102 62.311 62.300 -0.151 0.000 1.008 94 V CB 0.939 32.505 31.823 -0.428 0.000 0.990 94 V HN 0.140 nan 8.190 nan 0.000 0.477 95 T N 1.444 115.968 114.554 -0.050 0.000 2.907 95 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 95 T C 1.178 175.885 174.700 0.012 0.000 1.043 95 T CA -0.017 62.087 62.100 0.006 0.000 1.003 95 T CB 1.913 70.778 68.868 -0.006 0.000 1.084 95 T HN 0.588 nan 8.240 nan 0.000 0.483 96 G N 1.250 110.092 108.800 0.070 0.000 2.421 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 96 G C 1.449 176.246 174.900 -0.171 0.000 1.171 96 G CA 0.966 46.105 45.100 0.065 0.000 0.775 96 G HN 0.889 nan 8.290 nan 0.000 0.543 97 R N 0.859 121.251 120.500 -0.180 0.000 2.140 97 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 97 R C 2.623 178.760 176.300 -0.272 0.000 1.150 97 R CA 2.375 58.255 56.100 -0.366 0.000 0.966 97 R CB -0.691 29.567 30.300 -0.070 0.000 0.869 97 R HN 0.310 nan 8.270 nan 0.000 0.445 98 S N 0.214 115.834 115.700 -0.134 0.000 2.343 98 S HA -0.110 4.360 4.470 -0.000 0.000 0.219 98 S C 1.773 176.326 174.600 -0.077 0.000 1.033 98 S CA 1.506 59.661 58.200 -0.075 0.000 1.014 98 S CB -0.337 62.843 63.200 -0.034 0.000 0.915 98 S HN 0.208 nan 8.310 nan 0.000 0.435 99 L N 1.640 122.828 121.223 -0.059 0.000 2.083 99 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 99 L C 2.581 179.404 176.870 -0.078 0.000 1.083 99 L CA 1.489 56.278 54.840 -0.086 0.000 0.752 99 L CB -0.988 41.084 42.059 0.021 0.000 0.899 99 L HN 0.293 nan 8.230 nan 0.000 0.433 100 A N -0.210 122.539 122.820 -0.120 0.000 1.851 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 100 A C 2.242 179.778 177.584 -0.080 0.000 1.195 100 A CA 2.071 54.031 52.037 -0.129 0.000 0.622 100 A CB -0.780 17.817 19.000 -0.671 0.000 0.831 100 A HN 0.477 nan 8.150 nan 0.000 0.444 101 N N 0.242 118.849 118.700 -0.155 0.000 2.094 101 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 101 N C 1.974 177.431 175.510 -0.088 0.000 1.023 101 N CA 1.672 54.665 53.050 -0.096 0.000 0.857 101 N CB -0.553 37.878 38.487 -0.093 0.000 1.013 101 N HN 0.488 nan 8.380 nan 0.000 0.426 102 A N 0.681 123.405 122.820 -0.160 0.000 1.859 102 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 102 A C 2.092 179.566 177.584 -0.184 0.000 1.198 102 A CA 1.430 53.298 52.037 -0.281 0.000 0.629 102 A CB -1.326 17.328 19.000 -0.577 0.000 0.830 102 A HN 0.430 nan 8.150 nan 0.000 0.446 103 Y N -0.283 119.966 120.300 -0.085 0.000 2.128 103 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 103 Y C 3.008 178.892 175.900 -0.027 0.000 1.154 103 Y CA 0.941 59.027 58.100 -0.024 0.000 1.149 103 Y CB -0.328 38.151 38.460 0.031 0.000 0.976 103 Y HN 0.389 nan 8.280 nan 0.000 0.505 104 A N -0.089 122.807 122.820 0.127 0.000 1.892 104 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 104 A C 2.136 179.731 177.584 0.017 0.000 1.188 104 A CA 2.163 54.227 52.037 0.044 0.000 0.631 104 A CB -0.908 18.097 19.000 0.009 0.000 0.822 104 A HN 0.572 nan 8.150 nan 0.000 0.447 105 Q N -1.019 118.778 119.800 -0.004 0.000 2.079 105 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 105 Q C 2.119 178.115 176.000 -0.008 0.000 0.974 105 Q CA 2.064 57.856 55.803 -0.018 0.000 0.840 105 Q CB -0.240 28.471 28.738 -0.045 0.000 0.898 105 Q HN 0.681 nan 8.270 nan 0.000 0.430 106 T N 1.568 116.121 114.554 -0.001 0.000 2.674 106 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 106 T C 1.892 176.602 174.700 0.016 0.000 1.039 106 T CA 1.218 63.319 62.100 0.002 0.000 1.150 106 T CB -0.338 68.549 68.868 0.031 0.000 0.864 106 T HN 0.229 nan 8.240 nan 0.000 0.427 107 L N 0.782 122.045 121.223 0.067 0.000 2.079 107 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 107 L C 3.007 179.927 176.870 0.083 0.000 1.081 107 L CA 1.353 56.239 54.840 0.076 0.000 0.752 107 L CB -0.967 41.152 42.059 0.100 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.433 108 G N -1.021 107.806 108.800 0.046 0.000 2.418 108 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 108 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 108 G C 1.557 176.518 174.900 0.103 0.000 1.158 108 G CA 1.322 46.457 45.100 0.058 0.000 0.771 108 G HN 0.310 nan 8.290 nan 0.000 0.545 109 T N 1.340 115.923 114.554 0.049 0.000 2.770 109 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 109 T C 2.416 177.130 174.700 0.023 0.000 1.039 109 T CA 0.854 62.972 62.100 0.029 0.000 1.142 109 T CB -0.146 68.718 68.868 -0.007 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.435 110 I N 0.525 121.086 120.570 -0.014 0.000 2.194 110 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 110 I C 2.181 178.317 176.117 0.032 0.000 1.093 110 I CA 1.502 62.754 61.300 -0.079 0.000 1.355 110 I CB -0.477 37.357 38.000 -0.276 0.000 1.046 110 I HN 0.124 nan 8.210 nan 0.000 0.413 111 F N 1.724 121.668 119.950 -0.009 0.000 2.126 111 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 111 F C 2.568 178.390 175.800 0.037 0.000 1.096 111 F CA 2.118 60.150 58.000 0.053 0.000 1.255 111 F CB -0.467 38.583 39.000 0.083 0.000 0.997 111 F HN -0.049 nan 8.300 nan 0.000 0.479 112 T N -0.757 113.864 114.554 0.111 0.000 2.896 112 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 112 T C 1.596 176.273 174.700 -0.039 0.000 1.050 112 T CA 1.730 63.846 62.100 0.026 0.000 1.140 112 T CB -0.071 68.849 68.868 0.087 0.000 0.877 112 T HN 0.311 nan 8.240 nan 0.000 0.457 113 E N -0.054 120.128 120.200 -0.030 0.000 2.256 113 E HA 0.173 4.523 4.350 -0.000 0.000 0.198 113 E C 0.775 177.347 176.600 -0.047 0.000 0.908 113 E CA -0.210 56.168 56.400 -0.037 0.000 0.915 113 E CB 0.197 29.884 29.700 -0.023 0.000 0.890 113 E HN 0.155 nan 8.360 nan 0.000 0.484 114 Q N 1.910 121.679 119.800 -0.051 0.000 2.394 114 Q HA -0.056 4.284 4.340 -0.000 0.000 0.303 114 Q C -1.613 174.364 176.000 -0.039 0.000 1.117 114 Q CA -0.362 55.417 55.803 -0.041 0.000 0.966 114 Q CB 0.545 29.254 28.738 -0.049 0.000 1.275 114 Q HN -0.039 nan 8.270 nan 0.000 0.429 115 P HA -0.165 nan 4.420 nan 0.000 0.215 115 P C -0.531 176.755 177.300 -0.023 0.000 1.157 115 P CA 1.478 64.566 63.100 -0.019 0.000 0.863 115 P CB 0.260 31.959 31.700 -0.002 0.000 0.787 116 K N 0.634 121.041 120.400 0.012 0.000 2.292 116 K HA 0.358 4.678 4.320 -0.000 0.000 0.257 116 K C -2.492 174.153 176.600 0.074 0.000 0.940 116 K CA -2.731 53.570 56.287 0.025 0.000 0.811 116 K CB 2.119 34.649 32.500 0.050 0.000 1.120 116 K HN -0.126 nan 8.250 nan 0.000 0.428 117 P HA -0.046 nan 4.420 nan 0.000 0.271 117 P C -0.939 176.572 177.300 0.351 0.000 1.233 117 P CA -0.174 63.021 63.100 0.159 0.000 0.789 117 P CB 0.377 32.148 31.700 0.119 0.000 0.951 118 Y N 0.461 120.884 120.300 0.205 0.000 2.404 118 Y HA 0.104 4.654 4.550 -0.000 0.000 0.344 118 Y C 1.181 177.194 175.900 0.189 0.000 0.995 118 Y CA -0.429 57.776 58.100 0.175 0.000 1.201 118 Y CB 0.046 38.615 38.460 0.182 0.000 1.151 118 Y HN 0.363 nan 8.280 nan 0.000 0.517 119 E N 3.515 123.822 120.200 0.179 0.000 2.222 119 E HA 0.261 4.611 4.350 -0.000 0.000 0.312 119 E C -0.846 175.843 176.600 0.149 0.000 1.263 119 E CA -0.062 56.406 56.400 0.113 0.000 1.356 119 E CB 0.042 29.772 29.700 0.049 0.000 1.180 119 E HN 0.202 nan 8.360 nan 0.000 0.494 120 V N 1.128 121.180 119.914 0.230 0.000 3.078 120 V HA 0.409 4.529 4.120 -0.000 0.000 0.311 120 V C -0.495 175.706 176.094 0.177 0.000 1.138 120 V CA -0.933 61.494 62.300 0.212 0.000 1.007 120 V CB 2.545 34.529 31.823 0.268 0.000 1.045 120 V HN 0.339 nan 8.190 nan 0.000 0.432 121 E N 1.812 122.047 120.200 0.058 0.000 2.278 121 E HA 0.693 5.043 4.350 -0.000 0.000 0.272 121 E C -1.866 174.651 176.600 -0.139 0.000 0.890 121 E CA -0.436 55.961 56.400 -0.005 0.000 0.770 121 E CB 1.977 31.681 29.700 0.007 0.000 1.212 121 E HN 0.626 nan 8.360 nan 0.000 0.415 122 I N 2.662 123.123 120.570 -0.181 0.000 2.646 122 I HA 0.473 4.643 4.170 -0.000 0.000 0.299 122 I C -0.825 175.129 176.117 -0.271 0.000 1.036 122 I CA -1.121 59.965 61.300 -0.355 0.000 1.074 122 I CB 2.024 39.734 38.000 -0.483 0.000 1.258 122 I HN 0.540 nan 8.210 nan 0.000 0.430 123 C N 5.998 125.099 119.300 -0.333 0.000 2.364 123 C HA 0.696 5.156 4.460 -0.000 0.000 0.324 123 C C -0.580 174.394 174.990 -0.027 0.000 1.234 123 C CA -0.290 58.658 59.018 -0.118 0.000 1.417 123 C CB 0.663 28.373 27.740 -0.050 0.000 2.101 123 C HN 0.527 nan 8.230 nan 0.000 0.466 124 V N 5.967 125.963 119.914 0.137 0.000 2.370 124 V HA 0.743 4.863 4.120 -0.000 0.000 0.283 124 V C 0.530 176.824 176.094 0.333 0.000 1.023 124 V CA -0.088 62.377 62.300 0.274 0.000 0.857 124 V CB 1.318 33.322 31.823 0.301 0.000 0.985 124 V HN 1.090 nan 8.190 nan 0.000 0.443 125 A N 4.430 127.479 122.820 0.382 0.000 2.318 125 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 125 A C -0.432 177.351 177.584 0.332 0.000 1.159 125 A CA -0.557 51.690 52.037 0.350 0.000 0.799 125 A CB 1.147 20.403 19.000 0.426 0.000 1.194 125 A HN 0.847 nan 8.150 nan 0.000 0.479 126 E N 1.259 121.614 120.200 0.259 0.000 2.244 126 E HA 0.675 5.025 4.350 -0.000 0.000 0.266 126 E C -1.857 174.841 176.600 0.164 0.000 0.914 126 E CA -0.685 55.849 56.400 0.223 0.000 0.794 126 E CB 2.192 32.024 29.700 0.220 0.000 1.210 126 E HN 0.659 nan 8.360 nan 0.000 0.414 127 V N 3.345 123.346 119.914 0.144 0.000 2.655 127 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 127 V C 0.094 176.235 176.094 0.079 0.000 1.082 127 V CA 0.063 62.420 62.300 0.095 0.000 0.899 127 V CB 1.239 33.114 31.823 0.087 0.000 1.014 127 V HN 0.866 nan 8.190 nan 0.000 0.429 128 G N 5.404 114.238 108.800 0.056 0.000 2.765 128 G HA2 0.057 4.017 3.960 -0.000 0.000 0.230 128 G HA3 0.057 4.017 3.960 -0.000 0.000 0.230 128 G C 0.074 175.001 174.900 0.045 0.000 1.238 128 G CA -0.042 45.086 45.100 0.047 0.000 0.854 128 G HN 0.950 nan 8.290 nan 0.000 0.579 129 R N -0.510 120.015 120.500 0.043 0.000 2.738 129 R HA 0.194 4.534 4.340 -0.000 0.000 0.268 129 R C 1.897 178.213 176.300 0.027 0.000 1.062 129 R CA -0.059 56.065 56.100 0.039 0.000 1.158 129 R CB 0.527 30.850 30.300 0.038 0.000 1.046 129 R HN 0.303 nan 8.270 nan 0.000 0.493 130 V N 1.638 121.566 119.914 0.024 0.000 2.251 130 V HA -0.371 3.749 4.120 -0.000 0.000 0.259 130 V C 1.994 178.094 176.094 0.011 0.000 1.078 130 V CA 2.413 64.723 62.300 0.016 0.000 1.072 130 V CB -1.332 30.500 31.823 0.016 0.000 0.681 130 V HN 1.069 nan 8.190 nan 0.000 0.454 131 G N -1.319 107.488 108.800 0.012 0.000 2.456 131 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 131 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 131 G C 0.929 175.834 174.900 0.009 0.000 1.215 131 G CA 0.767 45.872 45.100 0.009 0.000 0.805 131 G HN 0.584 nan 8.290 nan 0.000 0.537 132 S N 1.857 117.565 115.700 0.012 0.000 2.952 132 S HA -0.013 4.457 4.470 -0.000 0.000 0.351 132 S C -0.668 173.937 174.600 0.009 0.000 1.211 132 S CA 0.216 58.423 58.200 0.012 0.000 1.002 132 S CB 0.813 64.024 63.200 0.018 0.000 0.702 132 S HN 0.280 nan 8.310 nan 0.000 0.495 133 P HA 0.099 nan 4.420 nan 0.000 0.255 133 P C -0.052 177.252 177.300 0.006 0.000 1.248 133 P CA -0.098 63.005 63.100 0.004 0.000 0.807 133 P CB 0.129 31.831 31.700 0.004 0.000 1.150 134 K N 2.057 122.464 120.400 0.011 0.000 2.485 134 K HA 0.267 4.587 4.320 -0.000 0.000 0.277 134 K C -0.184 176.424 176.600 0.013 0.000 0.990 134 K CA -0.012 56.283 56.287 0.014 0.000 0.994 134 K CB -0.179 32.333 32.500 0.020 0.000 0.906 134 K HN 0.004 nan 8.250 nan 0.000 0.488 135 A N 6.395 129.224 122.820 0.016 0.000 2.327 135 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 135 A C -2.104 175.493 177.584 0.021 0.000 1.127 135 A CA -1.475 50.573 52.037 0.018 0.000 0.810 135 A CB -0.329 18.690 19.000 0.031 0.000 1.066 135 A HN 0.796 nan 8.150 nan 0.000 0.492 136 P HA 0.060 nan 4.420 nan 0.000 0.269 136 P C -0.705 176.604 177.300 0.016 0.000 1.205 136 P CA 0.295 63.413 63.100 0.030 0.000 0.780 136 P CB 0.490 32.205 31.700 0.025 0.000 0.858 137 Q N 0.680 120.491 119.800 0.020 0.000 2.394 137 Q HA 0.650 4.990 4.340 -0.000 0.000 0.273 137 Q C -1.792 174.173 176.000 -0.058 0.000 1.089 137 Q CA -0.669 55.101 55.803 -0.055 0.000 0.812 137 Q CB 1.337 30.055 28.738 -0.033 0.000 1.353 137 Q HN 0.230 nan 8.270 nan 0.000 0.438 138 L N 2.626 123.718 121.223 -0.218 0.000 2.354 138 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 138 L C -1.485 175.164 176.870 -0.368 0.000 1.008 138 L CA -0.430 54.314 54.840 -0.159 0.000 0.819 138 L CB 2.014 43.988 42.059 -0.142 0.000 1.339 138 L HN 0.720 nan 8.230 nan 0.000 0.420 139 Y N 0.835 121.131 120.300 -0.007 0.000 2.504 139 Y HA 0.665 5.215 4.550 -0.000 0.000 0.344 139 Y C -0.379 175.501 175.900 -0.033 0.000 1.023 139 Y CA -0.753 57.339 58.100 -0.014 0.000 1.020 139 Y CB 2.281 40.758 38.460 0.028 0.000 1.282 139 Y HN 0.371 nan 8.280 nan 0.000 0.454 140 R N 2.826 123.387 120.500 0.102 0.000 2.575 140 R HA 0.741 5.081 4.340 -0.000 0.000 0.293 140 R C -2.101 174.205 176.300 0.009 0.000 0.983 140 R CA -0.759 55.349 56.100 0.014 0.000 0.887 140 R CB 1.148 31.424 30.300 -0.039 0.000 1.184 140 R HN 0.671 nan 8.270 nan 0.000 0.445 141 I N 2.611 123.164 120.570 -0.028 0.000 2.509 141 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 141 I C 0.346 176.419 176.117 -0.072 0.000 1.020 141 I CA -0.444 60.834 61.300 -0.038 0.000 1.088 141 I CB 2.128 40.123 38.000 -0.007 0.000 1.267 141 I HN 0.613 nan 8.210 nan 0.000 0.430 142 T N 0.864 115.343 114.554 -0.124 0.000 2.952 142 T HA 0.353 4.703 4.350 -0.000 0.000 0.286 142 T C 1.104 175.666 174.700 -0.230 0.000 1.024 142 T CA -0.521 61.468 62.100 -0.185 0.000 1.029 142 T CB 0.719 69.375 68.868 -0.353 0.000 1.094 142 T HN 0.628 nan 8.240 nan 0.000 0.515 143 Y N 0.681 120.966 120.300 -0.025 0.000 2.332 143 Y HA -0.177 4.373 4.550 -0.000 0.000 0.283 143 Y C 1.539 177.348 175.900 -0.151 0.000 1.186 143 Y CA 1.617 59.730 58.100 0.022 0.000 1.266 143 Y CB -1.017 37.504 38.460 0.101 0.000 0.973 143 Y HN 0.688 nan 8.280 nan 0.000 0.548 144 D N -0.559 119.304 120.400 -0.895 0.000 2.369 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.211 144 D C 1.471 177.498 176.300 -0.456 0.000 1.077 144 D CA 0.493 53.881 54.000 -1.020 0.000 0.842 144 D CB 0.023 40.071 40.800 -1.253 0.000 0.947 144 D HN 0.530 nan 8.370 nan 0.000 0.509 145 G N -0.011 108.612 108.800 -0.294 0.000 2.356 145 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.233 145 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.233 145 G C -0.288 174.525 174.900 -0.146 0.000 1.105 145 G CA 0.012 45.026 45.100 -0.143 0.000 0.861 145 G HN 0.350 nan 8.290 nan 0.000 0.493 146 S N -0.336 115.254 115.700 -0.183 0.000 2.532 146 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 146 S C 0.269 174.817 174.600 -0.087 0.000 1.083 146 S CA -0.300 57.815 58.200 -0.142 0.000 1.025 146 S CB 1.863 64.948 63.200 -0.193 0.000 1.056 146 S HN 1.138 nan 8.310 nan 0.000 0.494 147 I N -0.343 120.201 120.570 -0.043 0.000 2.865 147 I HA 0.920 5.090 4.170 -0.000 0.000 0.302 147 I C -0.904 175.220 176.117 0.012 0.000 1.140 147 I CA -1.339 59.967 61.300 0.009 0.000 1.021 147 I CB 1.971 40.013 38.000 0.070 0.000 1.233 147 I HN 0.472 nan 8.210 nan 0.000 0.427 148 V N 0.227 120.151 119.914 0.017 0.000 3.078 148 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 148 V C -1.488 174.561 176.094 -0.074 0.000 1.138 148 V CA -0.538 61.741 62.300 -0.036 0.000 1.007 148 V CB 2.129 33.902 31.823 -0.083 0.000 1.045 148 V HN 0.885 nan 8.190 nan 0.000 0.432 149 D N 0.521 120.819 120.400 -0.170 0.000 2.458 149 D HA 0.384 5.024 4.640 -0.000 0.000 0.258 149 D C -0.356 175.740 176.300 -0.340 0.000 1.134 149 D CA -0.213 53.569 54.000 -0.365 0.000 0.915 149 D CB 1.699 42.272 40.800 -0.379 0.000 1.028 149 D HN 0.643 nan 8.370 nan 0.000 0.508 150 E N 0.755 120.755 120.200 -0.334 0.000 2.313 150 E HA 0.122 4.472 4.350 -0.000 0.000 0.276 150 E C 0.642 177.039 176.600 -0.339 0.000 1.031 150 E CA -0.017 56.172 56.400 -0.351 0.000 0.857 150 E CB 1.331 30.816 29.700 -0.358 0.000 1.040 150 E HN 0.289 nan 8.360 nan 0.000 0.408 151 Q N 1.695 121.271 119.800 -0.373 0.000 2.281 151 Q HA 0.105 4.445 4.340 -0.000 0.000 0.215 151 Q C 0.470 176.408 176.000 -0.103 0.000 0.867 151 Q CA 0.203 55.850 55.803 -0.259 0.000 0.940 151 Q CB 0.604 29.177 28.738 -0.276 0.000 1.111 151 Q HN 0.677 nan 8.270 nan 0.000 0.513 152 H N -1.038 117.843 119.070 -0.315 0.000 2.317 152 H HA 0.186 4.742 4.556 -0.000 0.000 0.291 152 H C -0.116 174.928 175.328 -0.473 0.000 0.999 152 H CA 0.020 55.777 56.048 -0.486 0.000 1.336 152 H CB 0.922 30.270 29.762 -0.690 0.000 1.485 152 H HN 0.059 nan 8.280 nan 0.000 0.597 153 F N -0.786 118.983 119.950 -0.303 0.000 2.713 153 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 153 F C -1.985 173.710 175.800 -0.175 0.000 1.141 153 F CA -1.320 56.527 58.000 -0.255 0.000 0.939 153 F CB 1.263 40.082 39.000 -0.302 0.000 1.325 153 F HN -0.283 nan 8.300 nan 0.000 0.453 154 V N 2.284 122.237 119.914 0.065 0.000 2.686 154 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 154 V C -1.029 175.122 176.094 0.095 0.000 1.065 154 V CA -0.778 61.525 62.300 0.005 0.000 0.894 154 V CB 1.830 33.614 31.823 -0.066 0.000 1.004 154 V HN 0.834 nan 8.190 nan 0.000 0.424 155 V N 6.179 126.150 119.914 0.095 0.000 2.680 155 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 155 V C -0.245 175.863 176.094 0.024 0.000 1.052 155 V CA -0.430 61.912 62.300 0.070 0.000 0.908 155 V CB 1.780 33.661 31.823 0.097 0.000 1.001 155 V HN 0.984 nan 8.190 nan 0.000 0.431 156 M N 2.385 121.989 119.600 0.007 0.000 2.562 156 M HA 0.840 5.320 4.480 -0.000 0.000 0.281 156 M C -0.358 175.936 176.300 -0.011 0.000 1.195 156 M CA -0.349 54.947 55.300 -0.006 0.000 0.888 156 M CB 2.221 34.802 32.600 -0.031 0.000 1.731 156 M HN 1.301 nan 8.290 nan 0.000 0.493 157 G N 0.357 109.155 108.800 -0.003 0.000 2.788 157 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 157 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 157 G C 0.124 175.029 174.900 0.008 0.000 1.147 157 G CA -0.050 45.048 45.100 -0.002 0.000 0.755 157 G HN 2.642 nan 8.290 nan 0.000 0.634 158 G N 0.375 109.182 108.800 0.012 0.000 2.574 158 G HA2 0.268 4.228 3.960 -0.000 0.000 0.282 158 G HA3 0.268 4.228 3.960 -0.000 0.000 0.282 158 G C 0.759 175.667 174.900 0.014 0.000 1.257 158 G CA 1.195 46.302 45.100 0.012 0.000 0.956 158 G HN 2.771 nan 8.290 nan 0.000 0.560 159 T N -2.095 112.465 114.554 0.011 0.000 2.727 159 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 159 T C 1.527 176.234 174.700 0.012 0.000 0.942 159 T CA 0.802 62.910 62.100 0.012 0.000 0.997 159 T CB 1.129 70.002 68.868 0.009 0.000 0.917 159 T HN 1.585 nan 8.240 nan 0.000 0.487 160 T N 0.861 115.425 114.554 0.017 0.000 2.894 160 T HA -0.007 4.343 4.350 -0.000 0.000 0.258 160 T C 1.487 176.200 174.700 0.022 0.000 1.043 160 T CA 0.402 62.514 62.100 0.021 0.000 1.141 160 T CB -0.447 68.438 68.868 0.028 0.000 0.873 160 T HN 0.654 nan 8.240 nan 0.000 0.449 161 E N 2.350 122.562 120.200 0.021 0.000 2.181 161 E HA -0.203 4.147 4.350 -0.000 0.000 0.225 161 E C -0.340 176.269 176.600 0.016 0.000 1.073 161 E CA 2.210 58.622 56.400 0.021 0.000 0.916 161 E CB -1.255 28.454 29.700 0.016 0.000 0.793 161 E HN 0.533 nan 8.360 nan 0.000 0.472 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 1.635 178.929 177.300 -0.010 0.000 1.157 162 P CA 1.440 64.539 63.100 -0.001 0.000 0.859 162 P CB -0.153 31.545 31.700 -0.003 0.000 0.786 163 I N 0.026 120.589 120.570 -0.011 0.000 2.286 163 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 163 I C 2.696 178.792 176.117 -0.036 0.000 1.115 163 I CA 1.294 62.577 61.300 -0.029 0.000 1.392 163 I CB -0.966 37.022 38.000 -0.021 0.000 1.065 163 I HN -0.086 nan 8.210 nan 0.000 0.418 164 A N 1.508 124.335 122.820 0.013 0.000 1.851 164 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 164 A C 2.520 180.129 177.584 0.042 0.000 1.195 164 A CA 2.988 55.068 52.037 0.071 0.000 0.622 164 A CB -1.404 17.651 19.000 0.092 0.000 0.831 164 A HN 0.513 nan 8.150 nan 0.000 0.444 165 T N -1.583 112.988 114.554 0.028 0.000 2.746 165 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 165 T C 1.974 176.658 174.700 -0.026 0.000 1.039 165 T CA 1.895 64.007 62.100 0.020 0.000 1.142 165 T CB -0.845 68.033 68.868 0.017 0.000 0.866 165 T HN 0.737 nan 8.240 nan 0.000 0.444 166 A N 1.617 124.407 122.820 -0.051 0.000 1.986 166 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 166 A C 2.462 179.963 177.584 -0.139 0.000 1.171 166 A CA 1.893 53.884 52.037 -0.076 0.000 0.640 166 A CB -0.672 18.285 19.000 -0.073 0.000 0.811 166 A HN 0.472 nan 8.150 nan 0.000 0.451 167 M N -1.899 117.556 119.600 -0.242 0.000 2.299 167 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 167 M C 2.163 178.233 176.300 -0.383 0.000 1.095 167 M CA 1.045 56.037 55.300 -0.513 0.000 1.165 167 M CB -1.047 30.880 32.600 -1.122 0.000 1.349 167 M HN 0.522 nan 8.290 nan 0.000 0.446 168 R N 1.182 121.609 120.500 -0.122 0.000 2.153 168 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 168 R C -0.048 176.319 176.300 0.111 0.000 1.158 168 R CA 1.481 57.682 56.100 0.169 0.000 0.975 168 R CB 0.080 30.474 30.300 0.156 0.000 0.871 168 R HN 0.430 nan 8.270 nan 0.000 0.450 169 E N -1.058 119.159 120.200 0.028 0.000 3.167 169 E HA 0.107 4.457 4.350 -0.000 0.000 0.212 169 E C -0.629 175.965 176.600 -0.011 0.000 1.143 169 E CA -0.174 56.241 56.400 0.025 0.000 1.002 169 E CB 1.446 31.157 29.700 0.018 0.000 1.315 169 E HN 0.120 nan 8.360 nan 0.000 0.422 170 S N 0.862 116.556 115.700 -0.010 0.000 2.436 170 S HA -0.033 4.437 4.470 -0.000 0.000 0.207 170 S C -0.912 173.674 174.600 -0.024 0.000 0.847 170 S CA -0.479 57.696 58.200 -0.041 0.000 1.623 170 S CB -0.048 63.104 63.200 -0.080 0.000 1.267 170 S HN 0.445 nan 8.310 nan 0.000 0.591 171 Y N 2.732 122.964 120.300 -0.113 0.000 2.334 171 Y HA 0.802 5.352 4.550 -0.000 0.000 0.328 171 Y C -0.084 175.770 175.900 -0.076 0.000 1.130 171 Y CA -0.248 57.796 58.100 -0.095 0.000 1.163 171 Y CB 0.923 39.364 38.460 -0.032 0.000 1.207 171 Y HN 0.261 nan 8.280 nan 0.000 0.471 172 R N 2.827 122.715 120.500 -1.021 0.000 2.680 172 R HA 0.709 5.049 4.340 -0.000 0.000 0.269 172 R C -1.201 174.570 176.300 -0.882 0.000 1.026 172 R CA -0.913 54.744 56.100 -0.740 0.000 0.889 172 R CB 1.729 31.824 30.300 -0.343 0.000 1.241 172 R HN 0.840 nan 8.270 nan 0.000 0.463 173 A N 0.734 123.263 122.820 -0.485 0.000 2.346 173 A HA 0.191 4.511 4.320 -0.000 0.000 0.252 173 A C 0.357 177.848 177.584 -0.155 0.000 1.089 173 A CA 0.865 52.746 52.037 -0.261 0.000 0.797 173 A CB 0.011 18.943 19.000 -0.112 0.000 1.047 173 A HN 0.973 nan 8.150 nan 0.000 0.494 174 D N -1.821 118.546 120.400 -0.055 0.000 3.059 174 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 174 D C -0.028 176.277 176.300 0.009 0.000 1.185 174 D CA 1.184 55.178 54.000 -0.009 0.000 0.904 174 D CB -1.447 39.341 40.800 -0.021 0.000 1.122 174 D HN 0.580 nan 8.370 nan 0.000 0.410 175 L N 1.046 122.248 121.223 -0.035 0.000 2.700 175 L HA -0.029 4.311 4.340 -0.000 0.000 0.272 175 L C 0.682 177.591 176.870 0.064 0.000 1.176 175 L CA 0.223 55.035 54.840 -0.046 0.000 0.961 175 L CB 0.090 42.062 42.059 -0.146 0.000 1.249 175 L HN 0.205 nan 8.230 nan 0.000 0.487 176 D N 3.120 123.538 120.400 0.030 0.000 2.461 176 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 176 D C 0.904 177.201 176.300 -0.005 0.000 1.208 176 D CA 0.184 54.218 54.000 0.056 0.000 0.879 176 D CB 0.731 41.534 40.800 0.005 0.000 1.220 176 D HN 0.449 nan 8.370 nan 0.000 0.480 177 L N 2.431 123.673 121.223 0.032 0.000 1.976 177 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 177 L C 2.148 178.896 176.870 -0.203 0.000 1.071 177 L CA 2.293 57.028 54.840 -0.175 0.000 0.746 177 L CB -1.034 41.050 42.059 0.041 0.000 0.890 177 L HN 0.764 nan 8.230 nan 0.000 0.432 178 E N -0.471 119.673 120.200 -0.092 0.000 2.097 178 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 178 E C 2.005 178.545 176.600 -0.101 0.000 1.000 178 E CA 1.457 57.807 56.400 -0.082 0.000 0.804 178 E CB -0.236 29.437 29.700 -0.045 0.000 0.740 178 E HN 0.654 nan 8.360 nan 0.000 0.454 179 A N 1.310 124.072 122.820 -0.097 0.000 1.877 179 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 179 A C 2.452 179.958 177.584 -0.130 0.000 1.186 179 A CA 2.103 54.082 52.037 -0.097 0.000 0.620 179 A CB -0.916 18.035 19.000 -0.082 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 A N -0.545 122.159 122.820 -0.192 0.000 1.908 180 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 180 A C 2.213 179.670 177.584 -0.211 0.000 1.181 180 A CA 1.918 53.812 52.037 -0.238 0.000 0.627 180 A CB -1.033 17.685 19.000 -0.470 0.000 0.818 180 A HN 0.464 nan 8.150 nan 0.000 0.445 181 V N -0.134 119.649 119.914 -0.217 0.000 2.392 181 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 181 V C 2.728 178.759 176.094 -0.105 0.000 1.059 181 V CA 1.938 64.147 62.300 -0.151 0.000 1.051 181 V CB -1.438 30.311 31.823 -0.123 0.000 0.658 181 V HN 0.626 nan 8.190 nan 0.000 0.455 182 G N 0.196 108.937 108.800 -0.100 0.000 2.404 182 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G C 1.462 176.315 174.900 -0.080 0.000 1.189 182 G CA 0.746 45.800 45.100 -0.077 0.000 0.789 182 G HN 0.331 nan 8.290 nan 0.000 0.533 183 I N 2.147 122.662 120.570 -0.091 0.000 2.143 183 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 183 I C 3.120 179.177 176.117 -0.100 0.000 1.068 183 I CA 1.626 62.871 61.300 -0.091 0.000 1.326 183 I CB -1.314 36.635 38.000 -0.086 0.000 1.028 183 I HN 0.283 nan 8.210 nan 0.000 0.412 184 A N -0.066 122.695 122.820 -0.099 0.000 1.878 184 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 184 A C 2.509 180.050 177.584 -0.072 0.000 1.192 184 A CA 1.237 53.217 52.037 -0.094 0.000 0.619 184 A CB -1.088 17.860 19.000 -0.087 0.000 0.837 184 A HN 0.226 nan 8.150 nan 0.000 0.446 185 V N 0.931 120.807 119.914 -0.062 0.000 2.688 185 V HA -0.214 3.906 4.120 -0.000 0.000 0.256 185 V C 1.895 177.963 176.094 -0.044 0.000 1.084 185 V CA 2.379 64.652 62.300 -0.045 0.000 1.103 185 V CB -0.818 30.981 31.823 -0.040 0.000 0.688 185 V HN 0.557 nan 8.190 nan 0.000 0.480 186 N N 0.345 119.013 118.700 -0.054 0.000 2.305 186 N HA 0.065 4.805 4.740 -0.000 0.000 0.179 186 N C 1.862 177.340 175.510 -0.054 0.000 1.019 186 N CA 1.352 54.372 53.050 -0.050 0.000 0.869 186 N CB -0.258 38.198 38.487 -0.052 0.000 1.000 186 N HN 0.509 nan 8.380 nan 0.000 0.431 187 A N 1.164 123.941 122.820 -0.072 0.000 2.076 187 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 187 A C 2.276 179.826 177.584 -0.056 0.000 1.160 187 A CA 0.890 52.879 52.037 -0.080 0.000 0.653 187 A CB -0.502 18.422 19.000 -0.127 0.000 0.801 187 A HN 0.191 nan 8.150 nan 0.000 0.455 188 L N -1.544 119.651 121.223 -0.046 0.000 2.102 188 L HA -0.073 4.267 4.340 -0.000 0.000 0.202 188 L C 2.818 179.674 176.870 -0.023 0.000 1.076 188 L CA 0.597 55.419 54.840 -0.030 0.000 0.761 188 L CB -0.434 41.611 42.059 -0.023 0.000 0.921 188 L HN 0.278 nan 8.230 nan 0.000 0.444 189 R N 0.312 120.797 120.500 -0.025 0.000 2.112 189 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 189 R C 1.335 177.624 176.300 -0.018 0.000 1.137 189 R CA 1.110 57.198 56.100 -0.020 0.000 0.944 189 R CB -0.589 29.698 30.300 -0.022 0.000 0.857 189 R HN 0.387 nan 8.270 nan 0.000 0.435 190 Q N 0.493 120.280 119.800 -0.023 0.000 2.513 190 Q HA 0.218 4.558 4.340 -0.000 0.000 0.227 190 Q C -0.863 175.127 176.000 -0.017 0.000 1.257 190 Q CA 0.158 55.949 55.803 -0.020 0.000 0.915 190 Q CB 0.109 28.833 28.738 -0.024 0.000 1.507 190 Q HN 0.486 nan 8.270 nan 0.000 0.543 191 G N 2.213 111.006 108.800 -0.011 0.000 2.594 191 G HA2 0.343 4.303 3.960 -0.000 0.000 0.422 191 G HA3 0.343 4.303 3.960 -0.000 0.000 0.422 191 G C -0.147 174.750 174.900 -0.005 0.000 1.190 191 G CA -0.417 44.679 45.100 -0.007 0.000 1.234 191 G HN 1.036 nan 8.290 nan 0.000 0.584 202 D N 0.238 120.635 120.400 -0.005 0.000 3.100 202 D HA 0.388 5.028 4.640 -0.000 0.000 0.350 202 D C -0.326 175.972 176.300 -0.004 0.000 1.310 202 D CA 0.219 54.216 54.000 -0.004 0.000 0.741 202 D CB 1.229 42.024 40.800 -0.008 0.000 1.248 202 D HN 0.129 nan 8.370 nan 0.000 0.527 203 V N 0.615 120.527 119.914 -0.002 0.000 3.816 203 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 203 V C 1.213 177.307 176.094 0.001 0.000 1.027 203 V CA 0.402 62.701 62.300 -0.002 0.000 1.032 203 V CB 1.094 32.916 31.823 -0.001 0.000 1.226 203 V HN 0.375 nan 8.190 nan 0.000 0.448 204 A N 1.691 124.513 122.820 0.002 0.000 2.305 204 A HA 0.205 4.525 4.320 -0.000 0.000 0.236 204 A C 1.027 178.618 177.584 0.011 0.000 1.392 204 A CA 1.011 53.052 52.037 0.006 0.000 1.205 204 A CB -0.822 18.182 19.000 0.006 0.000 0.881 204 A HN 0.752 nan 8.150 nan 0.000 0.558 205 S N 0.411 116.117 115.700 0.010 0.000 2.912 205 S HA 0.633 5.103 4.470 -0.000 0.000 0.184 205 S C -0.258 174.353 174.600 0.018 0.000 1.390 205 S CA -0.438 57.770 58.200 0.012 0.000 1.088 205 S CB -0.820 62.384 63.200 0.007 0.000 1.284 205 S HN 0.437 nan 8.310 nan 0.000 0.502 206 L N 0.911 122.151 121.223 0.028 0.000 2.357 206 L HA 0.664 5.004 4.340 -0.000 0.000 0.244 206 L C -0.497 176.411 176.870 0.063 0.000 1.115 206 L CA -1.006 53.858 54.840 0.041 0.000 0.919 206 L CB 1.737 43.818 42.059 0.036 0.000 1.532 206 L HN 0.260 nan 8.230 nan 0.000 0.416 207 E N 0.906 121.159 120.200 0.088 0.000 2.235 207 E HA 0.529 4.879 4.350 -0.000 0.000 0.252 207 E C -1.996 174.680 176.600 0.127 0.000 0.886 207 E CA -0.391 56.087 56.400 0.129 0.000 0.767 207 E CB 1.922 31.728 29.700 0.177 0.000 1.205 207 E HN 0.334 nan 8.360 nan 0.000 0.421 208 V N 2.825 122.801 119.914 0.104 0.000 2.495 208 V HA 0.860 4.980 4.120 -0.000 0.000 0.298 208 V C -0.166 175.973 176.094 0.075 0.000 1.031 208 V CA -0.460 61.897 62.300 0.095 0.000 0.871 208 V CB 1.269 33.124 31.823 0.054 0.000 0.988 208 V HN 0.786 nan 8.190 nan 0.000 0.432 209 A N 3.705 126.582 122.820 0.095 0.000 2.569 209 A HA 0.978 5.298 4.320 -0.000 0.000 0.290 209 A C -1.426 176.191 177.584 0.056 0.000 1.136 209 A CA -0.675 51.330 52.037 -0.054 0.000 0.710 209 A CB 2.283 21.145 19.000 -0.231 0.000 1.303 209 A HN 1.056 nan 8.150 nan 0.000 0.413 210 V N -0.023 119.816 119.914 -0.125 0.000 3.114 210 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 210 V C -1.832 174.253 176.094 -0.015 0.000 1.168 210 V CA -0.577 61.788 62.300 0.108 0.000 1.015 210 V CB 2.059 33.981 31.823 0.164 0.000 1.050 210 V HN 0.907 nan 8.190 nan 0.000 0.433 211 L N 4.075 125.419 121.223 0.201 0.000 2.426 211 L HA 0.523 4.863 4.340 -0.000 0.000 0.255 211 L C -0.267 176.655 176.870 0.086 0.000 1.080 211 L CA -0.101 54.846 54.840 0.180 0.000 0.960 211 L CB 0.462 42.723 42.059 0.336 0.000 1.326 211 L HN 0.687 nan 8.230 nan 0.000 0.441 212 D N 1.405 121.833 120.400 0.045 0.000 2.342 212 D HA -0.057 4.583 4.640 -0.000 0.000 0.260 212 D C 0.995 177.295 176.300 0.000 0.000 1.278 212 D CA 0.382 54.385 54.000 0.005 0.000 0.910 212 D CB 0.946 41.759 40.800 0.021 0.000 1.079 212 D HN 0.570 nan 8.370 nan 0.000 0.496 213 Q N 2.651 122.427 119.800 -0.040 0.000 2.364 213 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 213 Q C 1.519 177.513 176.000 -0.011 0.000 0.970 213 Q CA 1.032 56.824 55.803 -0.019 0.000 0.888 213 Q CB 0.183 28.893 28.738 -0.046 0.000 0.951 213 Q HN 0.537 nan 8.270 nan 0.000 0.469 214 S N -0.379 115.311 115.700 -0.016 0.000 2.402 214 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 214 S C 0.917 175.521 174.600 0.007 0.000 1.021 214 S CA -0.051 58.146 58.200 -0.005 0.000 0.974 214 S CB -0.098 63.100 63.200 -0.004 0.000 0.800 214 S HN 0.221 nan 8.310 nan 0.000 0.484 215 R N 2.970 123.479 120.500 0.015 0.000 2.698 215 R HA 0.172 4.512 4.340 -0.000 0.000 0.266 215 R C -1.173 175.140 176.300 0.021 0.000 1.026 215 R CA -0.772 55.341 56.100 0.022 0.000 1.102 215 R CB 0.287 30.606 30.300 0.032 0.000 0.978 215 R HN 0.296 nan 8.270 nan 0.000 0.436 216 P HA -0.019 nan 4.420 nan 0.000 0.219 216 P C -0.077 177.234 177.300 0.017 0.000 1.154 216 P CA 1.288 64.397 63.100 0.017 0.000 0.826 216 P CB 0.585 32.293 31.700 0.013 0.000 0.795 217 R N -1.548 118.960 120.500 0.014 0.000 2.242 217 R HA 0.287 4.627 4.340 -0.000 0.000 0.138 217 R C 2.515 178.816 176.300 0.001 0.000 2.004 217 R CA -0.472 55.629 56.100 0.002 0.000 1.618 217 R CB -0.479 29.815 30.300 -0.011 0.000 1.371 217 R HN -0.245 nan 8.270 nan 0.000 0.480 218 R N 1.124 121.624 120.500 -0.001 0.000 2.113 218 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 218 R C 1.590 177.937 176.300 0.078 0.000 1.142 218 R CA 1.765 57.874 56.100 0.014 0.000 0.953 218 R CB -0.812 29.505 30.300 0.028 0.000 0.860 218 R HN 0.604 nan 8.270 nan 0.000 0.438 219 A N -0.727 122.144 122.820 0.085 0.000 4.395 219 A HA -0.289 4.031 4.320 -0.000 0.000 0.264 219 A C 0.554 178.235 177.584 0.162 0.000 0.822 219 A CA 1.604 53.706 52.037 0.109 0.000 1.118 219 A CB -2.151 16.917 19.000 0.113 0.000 1.060 219 A HN 0.361 nan 8.150 nan 0.000 0.780 220 F N 0.774 120.746 119.950 0.037 0.000 2.408 220 F HA 0.678 5.205 4.527 -0.000 0.000 0.344 220 F C 0.485 176.304 175.800 0.031 0.000 1.112 220 F CA -0.344 57.681 58.000 0.041 0.000 1.096 220 F CB 0.725 39.730 39.000 0.009 0.000 1.129 220 F HN 0.353 nan 8.300 nan 0.000 0.486 221 R N 5.871 126.141 120.500 -0.384 0.000 2.604 221 R HA 0.412 4.752 4.340 -0.000 0.000 0.281 221 R C -1.325 174.778 176.300 -0.328 0.000 1.020 221 R CA -0.873 55.120 56.100 -0.179 0.000 0.899 221 R CB 1.766 32.026 30.300 -0.067 0.000 1.205 221 R HN 0.813 nan 8.270 nan 0.000 0.450 222 R N 3.708 124.144 120.500 -0.107 0.000 2.368 222 R HA 0.414 4.754 4.340 -0.000 0.000 0.302 222 R C -0.227 176.063 176.300 -0.015 0.000 1.002 222 R CA -0.496 55.569 56.100 -0.059 0.000 0.929 222 R CB 1.084 31.420 30.300 0.059 0.000 1.073 222 R HN 0.481 nan 8.270 nan 0.000 0.464 223 I N 3.845 124.412 120.570 -0.006 0.000 2.291 223 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 223 I C 1.042 177.176 176.117 0.029 0.000 1.064 223 I CA -0.251 61.056 61.300 0.012 0.000 1.269 223 I CB 1.228 39.234 38.000 0.010 0.000 1.418 223 I HN 0.732 nan 8.210 nan 0.000 0.485 224 A N 5.234 128.072 122.820 0.030 0.000 2.206 224 A HA 0.256 4.576 4.320 -0.000 0.000 0.286 224 A C 1.591 179.193 177.584 0.031 0.000 1.334 224 A CA 0.871 52.930 52.037 0.036 0.000 0.843 224 A CB -0.602 18.417 19.000 0.032 0.000 1.169 224 A HN 0.814 nan 8.150 nan 0.000 0.511 225 G N -2.523 106.294 108.800 0.028 0.000 2.471 225 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 225 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 225 G C 1.340 176.249 174.900 0.016 0.000 1.194 225 G CA 1.273 46.386 45.100 0.022 0.000 0.816 225 G HN 0.646 nan 8.290 nan 0.000 0.545 226 T N 1.976 116.539 114.554 0.015 0.000 2.737 226 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 226 T C 2.635 177.341 174.700 0.009 0.000 1.040 226 T CA 1.672 63.779 62.100 0.011 0.000 1.142 226 T CB -0.280 68.595 68.868 0.012 0.000 0.861 226 T HN 0.350 nan 8.240 nan 0.000 0.456 227 A N 0.264 123.090 122.820 0.011 0.000 2.067 227 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 227 A C 2.223 179.810 177.584 0.005 0.000 1.156 227 A CA 0.507 52.549 52.037 0.009 0.000 0.683 227 A CB -0.501 18.506 19.000 0.012 0.000 0.808 227 A HN 0.462 nan 8.150 nan 0.000 0.455 228 L N -0.794 120.433 121.223 0.007 0.000 2.131 228 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 228 L C 2.432 179.301 176.870 -0.002 0.000 1.087 228 L CA 0.825 55.666 54.840 0.003 0.000 0.767 228 L CB -0.285 41.780 42.059 0.010 0.000 0.917 228 L HN 0.346 nan 8.230 nan 0.000 0.441 229 E N 0.382 120.583 120.200 0.001 0.000 2.086 229 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 229 E C 1.646 178.243 176.600 -0.006 0.000 1.012 229 E CA 1.441 57.840 56.400 -0.001 0.000 0.812 229 E CB -0.335 29.366 29.700 0.001 0.000 0.743 229 E HN 0.625 nan 8.360 nan 0.000 0.453 230 Q N -0.173 119.624 119.800 -0.005 0.000 2.307 230 Q HA 0.139 4.479 4.340 -0.000 0.000 0.216 230 Q C 1.329 177.321 176.000 -0.014 0.000 0.931 230 Q CA 0.039 55.837 55.803 -0.008 0.000 0.953 230 Q CB 0.194 28.930 28.738 -0.004 0.000 1.006 230 Q HN 0.225 nan 8.270 nan 0.000 0.472 231 L N -2.056 119.157 121.223 -0.018 0.000 3.195 231 L HA 0.189 4.529 4.340 -0.000 0.000 0.290 231 L C 0.132 176.982 176.870 -0.034 0.000 1.092 231 L CA -0.106 54.717 54.840 -0.029 0.000 1.094 231 L CB 0.959 42.998 42.059 -0.032 0.000 1.743 231 L HN -0.005 nan 8.230 nan 0.000 0.579 232 V N 4.647 124.546 119.914 -0.025 0.000 2.389 232 V HA 0.353 4.473 4.120 -0.000 0.000 0.264 232 V C -1.803 174.277 176.094 -0.023 0.000 1.049 232 V CA -1.457 60.828 62.300 -0.025 0.000 0.932 232 V CB 0.700 32.513 31.823 -0.017 0.000 1.011 232 V HN 0.010 nan 8.190 nan 0.000 0.475 233 P HA 0.405 nan 4.420 nan 0.000 0.274 233 P C -0.362 176.926 177.300 -0.021 0.000 1.246 233 P CA -0.288 62.797 63.100 -0.025 0.000 0.795 233 P CB 1.425 33.107 31.700 -0.031 0.000 1.006 234 A N 1.089 123.898 122.820 -0.018 0.000 2.298 234 A HA 0.505 4.825 4.320 -0.000 0.000 0.302 234 A C 0.509 178.083 177.584 -0.017 0.000 1.177 234 A CA -0.466 51.562 52.037 -0.016 0.000 0.912 234 A CB 0.274 19.266 19.000 -0.013 0.000 1.331 234 A HN 0.677 nan 8.150 nan 0.000 0.504 235 E N 0.000 120.191 120.200 -0.014 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440