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 1vhl_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHX DATA SEQUENCE XXXXXXANMI AADGTLXXXX XXXXXXXXXX XXXWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.631 174.600 0.052 0.000 1.055 0 S CA 0.000 58.217 58.200 0.029 0.000 1.107 0 S CB 0.000 63.220 63.200 0.034 0.000 0.593 1 L N 5.425 126.688 121.223 0.066 0.000 2.410 1 L HA 0.549 4.889 4.340 -0.001 0.000 0.273 1 L C 0.105 177.142 176.870 0.279 0.000 1.152 1 L CA 0.710 55.634 54.840 0.140 0.000 0.855 1 L CB 0.245 42.380 42.059 0.126 0.000 1.129 1 L HN 0.627 nan 8.230 nan 0.000 0.463 2 R N 3.933 124.582 120.500 0.248 0.000 2.711 2 R HA 0.252 4.592 4.340 -0.001 0.000 0.284 2 R C -1.386 174.977 176.300 0.104 0.000 0.968 2 R CA -0.954 55.281 56.100 0.224 0.000 0.924 2 R CB 1.455 31.803 30.300 0.080 0.000 1.162 2 R HN 0.521 nan 8.270 nan 0.000 0.465 3 Y N 2.469 122.642 120.300 -0.212 0.000 2.359 3 Y HA 0.279 4.828 4.550 -0.001 0.000 0.334 3 Y C -0.226 175.504 175.900 -0.283 0.000 1.058 3 Y CA -0.073 57.644 58.100 -0.638 0.000 1.244 3 Y CB 0.540 38.530 38.460 -0.784 0.000 1.187 3 Y HN 0.412 nan 8.280 nan 0.000 0.510 4 I N 7.330 127.479 120.570 -0.702 0.000 2.355 4 I HA 0.252 4.421 4.170 -0.001 0.000 0.288 4 I C -1.055 174.773 176.117 -0.481 0.000 0.999 4 I CA -0.929 60.126 61.300 -0.408 0.000 1.163 4 I CB 1.300 39.119 38.000 -0.301 0.000 1.316 4 I HN 0.261 nan 8.210 nan 0.000 0.454 5 V N 6.221 125.954 119.914 -0.302 0.000 2.333 5 V HA 0.475 4.595 4.120 -0.001 0.000 0.274 5 V C 0.666 176.675 176.094 -0.142 0.000 1.028 5 V CA -0.520 61.557 62.300 -0.371 0.000 0.851 5 V CB 1.180 32.643 31.823 -0.600 0.000 1.000 5 V HN 0.821 nan 8.190 nan 0.000 0.456 6 A N 5.472 128.241 122.820 -0.085 0.000 2.354 6 A HA 0.760 5.079 4.320 -0.001 0.000 0.269 6 A C -0.717 176.792 177.584 -0.125 0.000 1.109 6 A CA -0.319 51.690 52.037 -0.047 0.000 0.800 6 A CB 0.734 19.697 19.000 -0.061 0.000 1.045 6 A HN 0.798 nan 8.150 nan 0.000 0.489 7 L N 1.884 123.017 121.223 -0.150 0.000 2.333 7 L HA 0.743 5.083 4.340 -0.001 0.000 0.280 7 L C 0.088 176.877 176.870 -0.135 0.000 1.004 7 L CA 0.378 55.149 54.840 -0.116 0.000 0.820 7 L CB 2.058 44.066 42.059 -0.085 0.000 1.247 7 L HN 0.821 nan 8.230 nan 0.000 0.416 8 T N 2.592 117.091 114.554 -0.091 0.000 2.838 8 T HA 0.957 5.307 4.350 -0.001 0.000 0.292 8 T C -0.852 173.819 174.700 -0.049 0.000 1.113 8 T CA -0.173 61.872 62.100 -0.092 0.000 1.008 8 T CB 1.652 70.458 68.868 -0.104 0.000 1.259 8 T HN 1.024 nan 8.240 nan 0.000 0.520 9 G N -0.521 108.252 108.800 -0.044 0.000 2.355 9 G HA2 0.512 4.472 3.960 -0.001 0.000 0.296 9 G HA3 0.512 4.472 3.960 -0.001 0.000 0.296 9 G C -0.348 174.536 174.900 -0.027 0.000 1.507 9 G CA -0.027 45.058 45.100 -0.025 0.000 0.823 9 G HN 0.927 nan 8.290 nan 0.000 0.569 10 G N -1.018 107.771 108.800 -0.019 0.000 2.543 10 G HA2 0.551 4.511 3.960 -0.001 0.000 0.290 10 G HA3 0.551 4.511 3.960 -0.001 0.000 0.290 10 G C 0.228 175.119 174.900 -0.015 0.000 1.310 10 G CA -0.619 44.470 45.100 -0.019 0.000 1.025 10 G HN 1.096 nan 8.290 nan 0.000 0.502 11 I N 0.030 120.591 120.570 -0.015 0.000 2.683 11 I HA 0.328 4.497 4.170 -0.001 0.000 0.286 11 I C 1.420 177.536 176.117 -0.003 0.000 1.175 11 I CA 1.801 63.095 61.300 -0.009 0.000 1.429 11 I CB 0.557 38.550 38.000 -0.011 0.000 1.371 11 I HN 1.048 nan 8.210 nan 0.000 0.569 12 G N 3.705 112.507 108.800 0.002 0.000 2.159 12 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.256 12 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.256 12 G C 0.900 175.804 174.900 0.006 0.000 0.977 12 G CA 0.642 45.746 45.100 0.006 0.000 0.652 12 G HN 0.926 nan 8.290 nan 0.000 0.531 13 S N -0.292 115.410 115.700 0.004 0.000 2.489 13 S HA 0.363 4.833 4.470 -0.001 0.000 0.228 13 S C 2.251 176.859 174.600 0.013 0.000 0.995 13 S CA 1.378 59.583 58.200 0.007 0.000 0.934 13 S CB -0.082 63.120 63.200 0.004 0.000 0.771 13 S HN 2.356 nan 8.310 nan 0.000 0.522 14 G N 2.845 111.653 108.800 0.013 0.000 2.198 14 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.257 14 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.257 14 G C 0.630 175.546 174.900 0.026 0.000 1.042 14 G CA 0.540 45.650 45.100 0.018 0.000 0.791 14 G HN 0.783 nan 8.290 nan 0.000 0.502 15 K N 0.043 120.456 120.400 0.022 0.000 2.211 15 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 15 K C 2.547 179.173 176.600 0.043 0.000 1.047 15 K CA 2.045 58.351 56.287 0.031 0.000 0.935 15 K CB -0.451 32.055 32.500 0.010 0.000 0.728 15 K HN 0.862 nan 8.250 nan 0.000 0.452 16 S N 0.731 116.450 115.700 0.032 0.000 2.399 16 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 16 S C 1.910 176.539 174.600 0.049 0.000 1.022 16 S CA 1.575 59.797 58.200 0.037 0.000 0.983 16 S CB -0.821 62.393 63.200 0.024 0.000 0.803 16 S HN 0.380 nan 8.310 nan 0.000 0.480 17 T N 2.273 116.853 114.554 0.044 0.000 2.746 17 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 17 T C 1.891 176.631 174.700 0.066 0.000 1.039 17 T CA 1.475 63.601 62.100 0.042 0.000 1.142 17 T CB -0.552 68.334 68.868 0.031 0.000 0.866 17 T HN 0.323 nan 8.240 nan 0.000 0.444 18 V N 1.652 121.626 119.914 0.099 0.000 2.358 18 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 18 V C 2.883 179.149 176.094 0.287 0.000 1.047 18 V CA 1.595 64.003 62.300 0.180 0.000 1.035 18 V CB -1.178 30.766 31.823 0.202 0.000 0.658 18 V HN 0.513 nan 8.190 nan 0.000 0.452 19 A N 0.389 123.333 122.820 0.207 0.000 1.933 19 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 19 A C 2.051 179.751 177.584 0.194 0.000 1.175 19 A CA 1.890 54.056 52.037 0.215 0.000 0.628 19 A CB -0.618 18.447 19.000 0.109 0.000 0.814 19 A HN 0.577 nan 8.150 nan 0.000 0.444 20 N N 0.514 119.284 118.700 0.117 0.000 2.244 20 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 20 N C 1.831 177.368 175.510 0.046 0.000 1.016 20 N CA 1.409 54.501 53.050 0.069 0.000 0.866 20 N CB -0.540 37.970 38.487 0.038 0.000 0.980 20 N HN 0.466 nan 8.380 nan 0.000 0.430 21 A N 0.161 122.997 122.820 0.027 0.000 1.933 21 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 21 A C 1.951 179.436 177.584 -0.165 0.000 1.175 21 A CA 0.960 52.941 52.037 -0.094 0.000 0.628 21 A CB -0.783 18.119 19.000 -0.162 0.000 0.814 21 A HN 0.183 nan 8.150 nan 0.000 0.444 22 F N 0.027 119.983 119.950 0.009 0.000 2.163 22 F HA -0.011 4.516 4.527 -0.001 0.000 0.297 22 F C 2.791 178.564 175.800 -0.044 0.000 1.094 22 F CA 0.967 58.972 58.000 0.008 0.000 1.290 22 F CB -0.492 38.578 39.000 0.117 0.000 1.017 22 F HN 0.247 nan 8.300 nan 0.000 0.483 23 A N 0.038 122.946 122.820 0.147 0.000 1.940 23 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 23 A C 1.823 179.408 177.584 0.001 0.000 1.176 23 A CA 2.105 54.177 52.037 0.058 0.000 0.631 23 A CB -0.833 18.197 19.000 0.049 0.000 0.814 23 A HN 0.290 nan 8.150 nan 0.000 0.446 24 D N -0.239 120.148 120.400 -0.022 0.000 2.310 24 D HA -0.054 4.586 4.640 -0.001 0.000 0.212 24 D C 1.395 177.645 176.300 -0.084 0.000 0.965 24 D CA 0.690 54.660 54.000 -0.051 0.000 0.879 24 D CB -0.212 40.553 40.800 -0.059 0.000 0.921 24 D HN 0.470 nan 8.370 nan 0.000 0.510 25 L N -0.696 120.445 121.223 -0.135 0.000 2.612 25 L HA 0.197 4.537 4.340 -0.001 0.000 0.230 25 L C 1.463 178.264 176.870 -0.114 0.000 1.140 25 L CA 0.258 54.968 54.840 -0.217 0.000 0.896 25 L CB 0.093 41.822 42.059 -0.549 0.000 1.065 25 L HN 0.122 nan 8.230 nan 0.000 0.447 26 G N -0.088 108.679 108.800 -0.056 0.000 2.175 26 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 26 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 26 G C 0.266 175.143 174.900 -0.038 0.000 0.982 26 G CA -0.537 44.546 45.100 -0.028 0.000 0.641 26 G HN 0.108 nan 8.290 nan 0.000 0.527 27 I N 1.572 122.116 120.570 -0.043 0.000 2.496 27 I HA 0.157 4.327 4.170 -0.001 0.000 0.285 27 I C 0.634 176.724 176.117 -0.045 0.000 1.080 27 I CA -0.685 60.558 61.300 -0.096 0.000 1.404 27 I CB 0.221 38.162 38.000 -0.098 0.000 1.403 27 I HN 0.130 nan 8.210 nan 0.000 0.539 28 N N 4.681 123.341 118.700 -0.066 0.000 2.442 28 N HA 0.193 4.933 4.740 -0.001 0.000 0.265 28 N C -0.602 174.903 175.510 -0.007 0.000 1.138 28 N CA -0.179 52.852 53.050 -0.031 0.000 0.956 28 N CB 0.987 39.451 38.487 -0.039 0.000 1.067 28 N HN 0.301 nan 8.380 nan 0.000 0.474 29 V N 4.333 124.257 119.914 0.017 0.000 2.383 29 V HA 0.298 4.417 4.120 -0.001 0.000 0.275 29 V C 0.214 176.337 176.094 0.048 0.000 1.036 29 V CA -0.465 61.860 62.300 0.041 0.000 0.889 29 V CB 0.479 32.333 31.823 0.051 0.000 0.985 29 V HN 0.552 nan 8.190 nan 0.000 0.459 30 I N 4.530 125.153 120.570 0.089 0.000 2.355 30 I HA 0.354 4.523 4.170 -0.001 0.000 0.288 30 I C -0.248 175.988 176.117 0.199 0.000 0.999 30 I CA -0.108 61.264 61.300 0.121 0.000 1.163 30 I CB 1.419 39.475 38.000 0.093 0.000 1.316 30 I HN 0.514 nan 8.210 nan 0.000 0.454 31 D N 5.478 125.952 120.400 0.124 0.000 2.349 31 D HA 0.348 4.988 4.640 -0.001 0.000 0.232 31 D C 0.830 177.182 176.300 0.087 0.000 1.071 31 D CA -0.255 53.794 54.000 0.082 0.000 0.832 31 D CB 2.149 42.972 40.800 0.039 0.000 1.086 31 D HN 0.623 nan 8.370 nan 0.000 0.504 32 A N 4.189 127.045 122.820 0.060 0.000 1.940 32 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 32 A C 1.605 179.203 177.584 0.023 0.000 1.176 32 A CA 1.379 53.455 52.037 0.065 0.000 0.631 32 A CB -0.052 18.924 19.000 -0.040 0.000 0.814 32 A HN 0.562 nan 8.150 nan 0.000 0.446 33 D N -0.162 120.237 120.400 -0.003 0.000 2.123 33 D HA -0.049 4.590 4.640 -0.001 0.000 0.200 33 D C 1.888 178.193 176.300 0.008 0.000 0.976 33 D CA 0.920 54.918 54.000 -0.004 0.000 0.831 33 D CB -0.300 40.493 40.800 -0.012 0.000 0.974 33 D HN 0.522 nan 8.370 nan 0.000 0.469 34 I N 0.700 121.280 120.570 0.015 0.000 2.179 34 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 34 I C 2.347 178.477 176.117 0.021 0.000 1.088 34 I CA 0.821 62.132 61.300 0.017 0.000 1.357 34 I CB -0.171 37.841 38.000 0.020 0.000 1.051 34 I HN -0.051 nan 8.210 nan 0.000 0.409 35 I N 0.791 121.381 120.570 0.034 0.000 2.226 35 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 35 I C 2.773 178.902 176.117 0.020 0.000 1.100 35 I CA 1.385 62.705 61.300 0.034 0.000 1.374 35 I CB -0.434 37.599 38.000 0.055 0.000 1.057 35 I HN 0.188 nan 8.210 nan 0.000 0.413 36 A N 0.697 123.526 122.820 0.016 0.000 1.933 36 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 36 A C 2.398 179.982 177.584 -0.000 0.000 1.175 36 A CA 1.394 53.433 52.037 0.003 0.000 0.628 36 A CB -0.505 18.494 19.000 -0.002 0.000 0.814 36 A HN 0.317 nan 8.150 nan 0.000 0.444 37 R N -1.235 119.266 120.500 0.002 0.000 2.075 37 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 37 R C 2.835 179.134 176.300 -0.001 0.000 1.126 37 R CA 1.634 57.733 56.100 -0.000 0.000 0.963 37 R CB -0.626 29.675 30.300 0.001 0.000 0.858 37 R HN 0.702 nan 8.270 nan 0.000 0.435 38 Q N 0.960 120.762 119.800 0.003 0.000 2.084 38 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 38 Q C 2.273 178.272 176.000 -0.002 0.000 0.978 38 Q CA 1.990 57.794 55.803 0.003 0.000 0.844 38 Q CB -1.182 27.564 28.738 0.013 0.000 0.898 38 Q HN 0.449 nan 8.270 nan 0.000 0.426 39 V N -3.367 116.546 119.914 -0.003 0.000 2.913 39 V HA 0.044 4.164 4.120 -0.001 0.000 0.260 39 V C 1.876 177.961 176.094 -0.015 0.000 1.098 39 V CA 1.635 63.930 62.300 -0.008 0.000 1.121 39 V CB -0.053 31.764 31.823 -0.010 0.000 0.714 39 V HN 0.434 nan 8.190 nan 0.000 0.487 40 V N 1.867 121.772 119.914 -0.015 0.000 3.085 40 V HA 0.295 4.414 4.120 -0.001 0.000 0.345 40 V C 0.810 176.892 176.094 -0.020 0.000 1.397 40 V CA -0.053 62.236 62.300 -0.019 0.000 1.165 40 V CB -0.063 31.750 31.823 -0.017 0.000 1.153 40 V HN 0.871 nan 8.190 nan 0.000 0.495 41 E N 1.415 121.602 120.200 -0.022 0.000 2.314 41 E HA 0.369 4.719 4.350 -0.001 0.000 0.262 41 E C -2.560 174.018 176.600 -0.037 0.000 1.093 41 E CA -2.347 54.039 56.400 -0.023 0.000 0.908 41 E CB 0.491 30.181 29.700 -0.017 0.000 1.091 41 E HN 0.132 nan 8.360 nan 0.000 0.425 42 P HA -0.047 nan 4.420 nan 0.000 0.255 42 P C 0.569 177.830 177.300 -0.066 0.000 1.161 42 P CA 1.633 64.706 63.100 -0.045 0.000 0.768 42 P CB 0.099 31.780 31.700 -0.031 0.000 0.746 43 G N 2.091 110.827 108.800 -0.107 0.000 2.175 43 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.244 43 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.244 43 G C 0.391 175.187 174.900 -0.173 0.000 0.982 43 G CA -0.014 44.998 45.100 -0.147 0.000 0.641 43 G HN 0.850 nan 8.290 nan 0.000 0.527 44 A N 0.580 123.318 122.820 -0.137 0.000 2.351 44 A HA 0.726 5.046 4.320 -0.001 0.000 0.257 44 A C -0.101 177.417 177.584 -0.110 0.000 1.087 44 A CA -0.194 51.784 52.037 -0.097 0.000 0.798 44 A CB 0.540 19.510 19.000 -0.050 0.000 1.033 44 A HN 0.066 nan 8.150 nan 0.000 0.488 45 P HA -0.224 nan 4.420 nan 0.000 0.216 45 P C 1.577 178.983 177.300 0.177 0.000 1.157 45 P CA 2.626 65.791 63.100 0.109 0.000 0.880 45 P CB 0.127 31.860 31.700 0.055 0.000 0.791 46 A N -1.115 121.747 122.820 0.071 0.000 1.929 46 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 46 A C 2.105 179.729 177.584 0.066 0.000 1.176 46 A CA 1.011 53.073 52.037 0.041 0.000 0.628 46 A CB -1.605 17.389 19.000 -0.010 0.000 0.816 46 A HN 0.105 nan 8.150 nan 0.000 0.444 47 L N 0.278 121.532 121.223 0.051 0.000 2.103 47 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 47 L C 1.333 178.272 176.870 0.116 0.000 1.080 47 L CA 2.188 57.046 54.840 0.030 0.000 0.764 47 L CB -0.597 41.436 42.059 -0.044 0.000 0.890 47 L HN 0.793 nan 8.230 nan 0.000 0.435 57 N N -0.505 118.234 118.700 0.065 0.000 2.280 57 N HA 0.293 5.033 4.740 -0.001 0.000 0.192 57 N C 1.428 176.968 175.510 0.051 0.000 1.109 57 N CA 1.023 54.103 53.050 0.051 0.000 0.855 57 N CB -0.241 38.273 38.487 0.044 0.000 0.974 57 N HN 0.346 nan 8.380 nan 0.000 0.482 58 M N 0.838 120.476 119.600 0.063 0.000 2.419 58 M HA 0.372 4.851 4.480 -0.001 0.000 0.264 58 M C 0.998 177.322 176.300 0.040 0.000 1.082 58 M CA 0.337 55.669 55.300 0.054 0.000 1.119 58 M CB -0.063 32.575 32.600 0.064 0.000 1.398 58 M HN 0.400 nan 8.290 nan 0.000 0.453 59 I N 0.445 121.041 120.570 0.043 0.000 2.325 59 I HA 0.746 4.916 4.170 -0.001 0.000 0.291 59 I C 0.713 176.845 176.117 0.024 0.000 1.019 59 I CA -0.638 60.681 61.300 0.031 0.000 1.302 59 I CB -0.605 37.417 38.000 0.037 0.000 1.401 59 I HN 0.395 nan 8.210 nan 0.000 0.485 60 A N 4.182 127.012 122.820 0.015 0.000 2.325 60 A HA 0.659 4.978 4.320 -0.001 0.000 0.260 60 A C 1.917 179.507 177.584 0.010 0.000 1.133 60 A CA 0.567 52.611 52.037 0.012 0.000 0.801 60 A CB -0.253 18.752 19.000 0.008 0.000 1.092 60 A HN 2.332 nan 8.150 nan 0.000 0.504 61 A N -1.269 121.556 122.820 0.008 0.000 1.968 61 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 61 A C 1.848 179.433 177.584 0.003 0.000 1.169 61 A CA 1.970 54.011 52.037 0.007 0.000 0.638 61 A CB -1.484 17.520 19.000 0.007 0.000 0.812 61 A HN 1.106 nan 8.150 nan 0.000 0.446 62 D N -2.026 118.375 120.400 0.001 0.000 2.263 62 D HA 0.245 4.885 4.640 -0.001 0.000 0.208 62 D C 1.752 178.048 176.300 -0.007 0.000 0.971 62 D CA 1.793 55.792 54.000 -0.002 0.000 0.867 62 D CB -0.572 40.227 40.800 -0.002 0.000 0.929 62 D HN 1.473 nan 8.370 nan 0.000 0.492 63 G N -1.274 107.522 108.800 -0.008 0.000 2.284 63 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.201 63 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.201 63 G C 0.956 175.844 174.900 -0.021 0.000 0.998 63 G CA 0.835 45.925 45.100 -0.017 0.000 0.651 63 G HN 1.327 nan 8.290 nan 0.000 0.489 64 T N -0.089 114.457 114.554 -0.013 0.000 2.754 64 T HA 0.675 5.025 4.350 -0.001 0.000 0.286 64 T C 0.850 175.547 174.700 -0.004 0.000 0.997 64 T CA 0.149 62.242 62.100 -0.011 0.000 0.982 64 T CB 1.979 70.843 68.868 -0.006 0.000 1.027 64 T HN 0.999 nan 8.240 nan 0.000 0.529 84 L N 2.737 124.003 121.223 0.072 0.000 2.264 84 L HA -0.108 4.231 4.340 -0.001 0.000 0.187 84 L C 1.836 178.656 176.870 -0.083 0.000 1.080 84 L CA 1.379 56.209 54.840 -0.017 0.000 0.886 84 L CB -0.116 41.970 42.059 0.046 0.000 1.271 84 L HN 0.095 nan 8.230 nan 0.000 0.552 85 N N 0.313 118.987 118.700 -0.042 0.000 2.523 85 N HA -0.048 4.692 4.740 -0.001 0.000 0.208 85 N C 0.462 175.970 175.510 -0.004 0.000 1.313 85 N CA 0.748 53.782 53.050 -0.027 0.000 0.853 85 N CB -0.085 38.404 38.487 0.003 0.000 1.090 85 N HN 0.536 nan 8.380 nan 0.000 0.463 86 A N -0.077 122.733 122.820 -0.017 0.000 2.208 86 A HA 0.116 4.436 4.320 -0.001 0.000 0.209 86 A C 1.969 179.551 177.584 -0.002 0.000 1.161 86 A CA 0.101 52.133 52.037 -0.008 0.000 0.782 86 A CB -0.285 18.711 19.000 -0.007 0.000 0.816 86 A HN 0.471 nan 8.150 nan 0.000 0.477 87 L N -1.775 119.433 121.223 -0.025 0.000 2.185 87 L HA 0.184 4.524 4.340 -0.001 0.000 0.198 87 L C 2.049 178.911 176.870 -0.014 0.000 1.079 87 L CA 0.900 55.716 54.840 -0.039 0.000 0.780 87 L CB -0.312 41.684 42.059 -0.105 0.000 0.955 87 L HN 0.233 nan 8.230 nan 0.000 0.462 88 L N -0.293 120.923 121.223 -0.011 0.000 2.056 88 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 88 L C 2.665 179.554 176.870 0.031 0.000 1.078 88 L CA 1.606 56.446 54.840 0.000 0.000 0.749 88 L CB -0.870 41.183 42.059 -0.011 0.000 0.901 88 L HN 0.482 nan 8.230 nan 0.000 0.433 89 H N 0.846 119.903 119.070 -0.022 0.000 2.265 89 H HA -0.143 4.413 4.556 -0.001 0.000 0.295 89 H C -0.608 174.714 175.328 -0.010 0.000 1.084 89 H CA 2.548 58.590 56.048 -0.011 0.000 1.261 89 H CB -0.811 28.944 29.762 -0.011 0.000 1.360 89 H HN 0.110 nan 8.280 nan 0.000 0.487 90 P HA -0.148 nan 4.420 nan 0.000 0.218 90 P C 1.484 178.794 177.300 0.016 0.000 1.148 90 P CA 1.305 64.461 63.100 0.095 0.000 0.822 90 P CB 0.011 31.754 31.700 0.073 0.000 0.784 91 L N -1.192 120.032 121.223 0.002 0.000 2.156 91 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 91 L C 2.725 179.578 176.870 -0.027 0.000 1.095 91 L CA 0.994 55.825 54.840 -0.014 0.000 0.770 91 L CB -0.584 41.468 42.059 -0.012 0.000 0.914 91 L HN -0.135 nan 8.230 nan 0.000 0.439 92 I N -0.933 119.606 120.570 -0.052 0.000 2.252 92 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 92 I C 2.664 178.737 176.117 -0.073 0.000 1.102 92 I CA 0.938 62.200 61.300 -0.065 0.000 1.385 92 I CB -0.212 37.726 38.000 -0.102 0.000 1.064 92 I HN 0.331 nan 8.210 nan 0.000 0.414 93 Q N 0.305 120.041 119.800 -0.107 0.000 2.084 93 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 93 Q C 2.107 178.070 176.000 -0.061 0.000 0.978 93 Q CA 1.651 57.398 55.803 -0.093 0.000 0.844 93 Q CB -0.332 28.367 28.738 -0.065 0.000 0.898 93 Q HN 0.585 nan 8.270 nan 0.000 0.426 94 Q N 0.487 120.266 119.800 -0.035 0.000 2.084 94 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 94 Q C 1.799 177.802 176.000 0.005 0.000 0.978 94 Q CA 1.706 57.497 55.803 -0.021 0.000 0.844 94 Q CB 0.058 28.781 28.738 -0.024 0.000 0.898 94 Q HN 0.150 nan 8.270 nan 0.000 0.426 95 E N -0.423 119.782 120.200 0.009 0.000 2.152 95 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 95 E C 1.716 178.338 176.600 0.036 0.000 0.983 95 E CA 1.787 58.222 56.400 0.059 0.000 0.818 95 E CB -0.243 29.485 29.700 0.046 0.000 0.758 95 E HN 0.366 nan 8.360 nan 0.000 0.467 96 T N 0.961 115.501 114.554 -0.024 0.000 2.777 96 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 96 T C 1.589 176.208 174.700 -0.135 0.000 1.040 96 T CA 1.256 63.299 62.100 -0.095 0.000 1.141 96 T CB -0.146 68.631 68.868 -0.152 0.000 0.868 96 T HN 0.160 nan 8.240 nan 0.000 0.444 97 Q N 0.423 120.162 119.800 -0.102 0.000 2.119 97 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 97 Q C 2.088 178.082 176.000 -0.010 0.000 0.972 97 Q CA 1.192 56.944 55.803 -0.086 0.000 0.847 97 Q CB -0.573 28.128 28.738 -0.062 0.000 0.903 97 Q HN 0.735 nan 8.270 nan 0.000 0.433 98 H N 0.696 119.723 119.070 -0.071 0.000 2.353 98 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 98 H C 1.671 176.971 175.328 -0.046 0.000 1.090 98 H CA 1.341 57.360 56.048 -0.049 0.000 1.327 98 H CB 0.509 30.249 29.762 -0.037 0.000 1.383 98 H HN 0.316 nan 8.280 nan 0.000 0.508 99 Q N 0.111 119.815 119.800 -0.161 0.000 2.172 99 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 99 Q C 2.572 178.480 176.000 -0.153 0.000 0.964 99 Q CA 1.053 56.730 55.803 -0.209 0.000 0.855 99 Q CB 0.267 28.936 28.738 -0.116 0.000 0.918 99 Q HN 0.553 nan 8.270 nan 0.000 0.444 100 I N 0.742 121.232 120.570 -0.132 0.000 2.315 100 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 100 I C 2.277 178.345 176.117 -0.081 0.000 1.117 100 I CA 0.907 62.136 61.300 -0.118 0.000 1.404 100 I CB -0.137 37.765 38.000 -0.163 0.000 1.071 100 I HN 0.202 nan 8.210 nan 0.000 0.419 101 Q N 0.127 119.884 119.800 -0.072 0.000 2.230 101 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 101 Q C 2.044 178.010 176.000 -0.056 0.000 0.963 101 Q CA 1.186 56.966 55.803 -0.039 0.000 0.866 101 Q CB -0.229 28.509 28.738 -0.001 0.000 0.931 101 Q HN 0.568 nan 8.270 nan 0.000 0.452 102 Q N 0.173 119.903 119.800 -0.117 0.000 2.297 102 Q HA 0.058 4.398 4.340 -0.001 0.000 0.204 102 Q C 0.065 176.016 176.000 -0.081 0.000 0.962 102 Q CA 0.382 56.107 55.803 -0.130 0.000 0.879 102 Q CB 0.150 28.739 28.738 -0.248 0.000 0.947 102 Q HN 0.262 nan 8.270 nan 0.000 0.462 103 A N -0.020 122.759 122.820 -0.068 0.000 2.462 103 A HA 0.190 4.509 4.320 -0.001 0.000 0.243 103 A C 0.753 178.322 177.584 -0.025 0.000 1.076 103 A CA 0.445 52.455 52.037 -0.046 0.000 0.773 103 A CB 0.375 19.349 19.000 -0.044 0.000 1.010 103 A HN 0.457 nan 8.150 nan 0.000 0.493 104 T N -1.268 113.273 114.554 -0.021 0.000 3.040 104 T HA 0.234 4.584 4.350 -0.001 0.000 0.266 104 T C 0.705 175.402 174.700 -0.005 0.000 1.005 104 T CA 0.420 62.516 62.100 -0.007 0.000 0.906 104 T CB -0.650 68.214 68.868 -0.007 0.000 1.082 104 T HN 0.960 nan 8.240 nan 0.000 0.531 105 S N 2.240 117.925 115.700 -0.024 0.000 2.603 105 S HA 0.367 4.836 4.470 -0.001 0.000 0.268 105 S C -1.394 173.196 174.600 -0.017 0.000 1.317 105 S CA -1.060 57.114 58.200 -0.044 0.000 1.012 105 S CB 0.929 64.063 63.200 -0.110 0.000 0.926 105 S HN 0.019 nan 8.310 nan 0.000 0.539 106 P HA 0.037 nan 4.420 nan 0.000 0.220 106 P C -0.147 177.267 177.300 0.190 0.000 1.148 106 P CA 1.319 64.475 63.100 0.095 0.000 0.803 106 P CB -0.396 31.385 31.700 0.135 0.000 0.782 107 Y N -2.464 117.897 120.300 0.102 0.000 2.597 107 Y HA 0.591 5.141 4.550 -0.001 0.000 0.340 107 Y C -0.944 174.993 175.900 0.062 0.000 1.097 107 Y CA -2.062 56.095 58.100 0.095 0.000 1.037 107 Y CB 0.899 39.444 38.460 0.142 0.000 1.305 107 Y HN -0.200 nan 8.280 nan 0.000 0.463 108 V N 0.962 120.970 119.914 0.157 0.000 2.769 108 V HA 0.755 4.874 4.120 -0.001 0.000 0.312 108 V C -1.333 174.827 176.094 0.111 0.000 1.058 108 V CA -1.014 61.311 62.300 0.043 0.000 0.952 108 V CB 1.708 33.529 31.823 -0.004 0.000 1.019 108 V HN 0.891 nan 8.190 nan 0.000 0.445 109 L N 4.435 125.696 121.223 0.064 0.000 2.276 109 L HA 0.592 4.931 4.340 -0.001 0.000 0.286 109 L C -1.107 175.835 176.870 0.121 0.000 1.024 109 L CA -0.310 54.557 54.840 0.046 0.000 0.826 109 L CB 1.072 43.116 42.059 -0.025 0.000 1.211 109 L HN 0.946 nan 8.230 nan 0.000 0.422 110 W N 7.033 128.274 121.300 -0.099 0.000 2.283 110 W HA 0.524 5.183 4.660 -0.001 0.000 0.317 110 W C -1.134 175.343 176.519 -0.070 0.000 1.042 110 W CA -1.096 56.200 57.345 -0.082 0.000 1.348 110 W CB 0.972 30.374 29.460 -0.097 0.000 1.216 110 W HN 0.245 nan 8.180 nan 0.000 0.404 111 V N 8.014 127.879 119.914 -0.081 0.000 2.408 111 V HA 0.266 4.385 4.120 -0.001 0.000 0.267 111 V C -0.214 175.659 176.094 -0.369 0.000 1.047 111 V CA -0.669 61.513 62.300 -0.196 0.000 0.937 111 V CB 0.754 32.534 31.823 -0.071 0.000 0.999 111 V HN 0.243 nan 8.190 nan 0.000 0.472 112 V N 7.426 127.065 119.914 -0.460 0.000 2.380 112 V HA 0.243 4.363 4.120 -0.001 0.000 0.272 112 V C -1.752 174.169 176.094 -0.289 0.000 1.011 112 V CA -1.185 60.816 62.300 -0.499 0.000 0.826 112 V CB 1.421 32.709 31.823 -0.892 0.000 1.040 112 V HN 0.607 nan 8.190 nan 0.000 0.441 113 P HA -0.117 nan 4.420 nan 0.000 0.216 113 P C 1.065 178.301 177.300 -0.107 0.000 1.154 113 P CA 1.403 64.433 63.100 -0.118 0.000 0.865 113 P CB 0.259 31.909 31.700 -0.083 0.000 0.789 114 L N -1.526 119.626 121.223 -0.118 0.000 2.851 114 L HA 0.122 4.461 4.340 -0.001 0.000 0.237 114 L C 1.685 178.499 176.870 -0.095 0.000 1.257 114 L CA -0.340 54.450 54.840 -0.085 0.000 1.061 114 L CB -0.474 41.545 42.059 -0.067 0.000 1.372 114 L HN -0.029 nan 8.230 nan 0.000 0.493 115 L N -0.051 121.094 121.223 -0.131 0.000 2.013 115 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 115 L C 2.276 179.181 176.870 0.058 0.000 1.073 115 L CA 1.982 56.756 54.840 -0.111 0.000 0.753 115 L CB -0.134 41.850 42.059 -0.125 0.000 0.890 115 L HN 0.111 nan 8.230 nan 0.000 0.432 116 V N -0.882 119.092 119.914 0.099 0.000 2.346 116 V HA -0.201 3.919 4.120 -0.001 0.000 0.244 116 V C 2.425 178.604 176.094 0.142 0.000 1.037 116 V CA 1.586 64.011 62.300 0.209 0.000 1.029 116 V CB -0.611 31.262 31.823 0.083 0.000 0.663 116 V HN 0.407 nan 8.190 nan 0.000 0.454 117 E N 0.977 121.206 120.200 0.049 0.000 2.118 117 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 117 E C 1.601 178.208 176.600 0.012 0.000 0.992 117 E CA 1.418 57.833 56.400 0.025 0.000 0.804 117 E CB -0.276 29.424 29.700 0.000 0.000 0.741 117 E HN 0.509 nan 8.360 nan 0.000 0.458 118 N N -0.450 118.241 118.700 -0.016 0.000 2.235 118 N HA 0.101 4.841 4.740 -0.001 0.000 0.209 118 N C -0.666 174.780 175.510 -0.105 0.000 1.122 118 N CA 0.194 53.221 53.050 -0.039 0.000 0.845 118 N CB 0.821 39.287 38.487 -0.034 0.000 1.004 118 N HN -0.132 nan 8.380 nan 0.000 0.499 119 S N 0.138 115.740 115.700 -0.162 0.000 3.581 119 S HA -0.160 4.310 4.470 -0.001 0.000 0.354 119 S C 0.977 175.158 174.600 -0.699 0.000 1.059 119 S CA 0.209 58.066 58.200 -0.572 0.000 1.060 119 S CB -1.778 61.222 63.200 -0.334 0.000 0.908 119 S HN 0.414 nan 8.310 nan 0.000 0.475 120 L N -0.119 120.866 121.223 -0.396 0.000 2.599 120 L HA 0.008 4.347 4.340 -0.001 0.000 0.230 120 L C 1.976 178.774 176.870 -0.121 0.000 1.141 120 L CA 0.684 55.415 54.840 -0.181 0.000 0.877 120 L CB -0.393 41.608 42.059 -0.096 0.000 1.009 120 L HN 0.750 nan 8.230 nan 0.000 0.447 121 Y N -1.218 119.087 120.300 0.008 0.000 2.574 121 Y HA -0.086 4.464 4.550 -0.001 0.000 0.294 121 Y C 1.948 177.873 175.900 0.041 0.000 1.142 121 Y CA 0.170 58.277 58.100 0.011 0.000 1.314 121 Y CB -0.990 37.455 38.460 -0.024 0.000 0.991 121 Y HN 0.007 nan 8.280 nan 0.000 0.555 122 K N 0.404 120.705 120.400 -0.165 0.000 2.439 122 K HA -0.012 4.307 4.320 -0.001 0.000 0.197 122 K C 1.114 177.728 176.600 0.022 0.000 1.041 122 K CA 0.618 56.892 56.287 -0.023 0.000 0.970 122 K CB 0.073 32.502 32.500 -0.118 0.000 0.773 122 K HN 0.120 nan 8.250 nan 0.000 0.479 123 K N 0.061 120.499 120.400 0.064 0.000 2.373 123 K HA 0.225 4.545 4.320 -0.001 0.000 0.202 123 K C -0.128 176.503 176.600 0.053 0.000 1.025 123 K CA 0.001 56.317 56.287 0.050 0.000 1.115 123 K CB 1.221 33.753 32.500 0.054 0.000 0.858 123 K HN 0.023 nan 8.250 nan 0.000 0.525 124 A N 0.571 123.455 122.820 0.105 0.000 2.340 124 A HA 0.438 4.757 4.320 -0.001 0.000 0.331 124 A C 0.317 177.831 177.584 -0.117 0.000 1.140 124 A CA -0.616 51.438 52.037 0.027 0.000 0.801 124 A CB 0.656 19.726 19.000 0.116 0.000 1.234 124 A HN 0.156 nan 8.150 nan 0.000 0.469 125 N N -0.347 118.149 118.700 -0.339 0.000 2.376 125 N HA 0.096 4.835 4.740 -0.001 0.000 0.177 125 N C 0.392 175.695 175.510 -0.346 0.000 1.024 125 N CA 0.760 53.547 53.050 -0.438 0.000 0.893 125 N CB 0.150 38.027 38.487 -1.017 0.000 0.980 125 N HN 0.582 nan 8.380 nan 0.000 0.439 126 R N 0.099 120.376 120.500 -0.372 0.000 2.584 126 R HA 0.445 4.785 4.340 -0.001 0.000 0.276 126 R C -2.151 174.036 176.300 -0.188 0.000 1.046 126 R CA -0.517 55.436 56.100 -0.245 0.000 0.906 126 R CB 1.463 31.547 30.300 -0.360 0.000 1.215 126 R HN -0.236 nan 8.270 nan 0.000 0.449 127 V N 5.110 124.968 119.914 -0.094 0.000 2.409 127 V HA 0.513 4.633 4.120 -0.001 0.000 0.291 127 V C -1.013 175.063 176.094 -0.030 0.000 1.020 127 V CA -0.836 61.427 62.300 -0.062 0.000 0.848 127 V CB 1.459 33.261 31.823 -0.034 0.000 0.990 127 V HN 0.642 nan 8.190 nan 0.000 0.430 128 L N 6.895 128.099 121.223 -0.032 0.000 2.298 128 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 128 L C -0.528 176.349 176.870 0.012 0.000 1.013 128 L CA 0.015 54.875 54.840 0.033 0.000 0.824 128 L CB 1.699 43.802 42.059 0.073 0.000 1.221 128 L HN 0.423 nan 8.230 nan 0.000 0.418 129 V N 6.037 125.966 119.914 0.024 0.000 2.394 129 V HA 0.353 4.472 4.120 -0.001 0.000 0.282 129 V C -0.118 175.994 176.094 0.030 0.000 1.031 129 V CA -0.699 61.607 62.300 0.010 0.000 0.881 129 V CB 1.748 33.568 31.823 -0.005 0.000 0.982 129 V HN 0.510 nan 8.190 nan 0.000 0.451 130 V N 4.664 124.593 119.914 0.025 0.000 2.356 130 V HA 0.187 4.306 4.120 -0.001 0.000 0.258 130 V C 0.048 176.154 176.094 0.020 0.000 1.065 130 V CA -0.183 62.139 62.300 0.037 0.000 0.935 130 V CB 0.906 32.751 31.823 0.037 0.000 1.061 130 V HN 0.966 nan 8.190 nan 0.000 0.484 131 D N 4.219 124.632 120.400 0.022 0.000 2.168 131 D HA 0.654 5.294 4.640 -0.001 0.000 0.246 131 D C -0.458 175.849 176.300 0.012 0.000 1.050 131 D CA -0.209 53.798 54.000 0.013 0.000 0.857 131 D CB 1.905 42.713 40.800 0.012 0.000 1.169 131 D HN 0.466 nan 8.370 nan 0.000 0.453 132 V N 0.438 120.356 119.914 0.007 0.000 3.188 132 V HA 0.721 4.840 4.120 -0.001 0.000 0.305 132 V C -0.127 175.969 176.094 0.003 0.000 1.232 132 V CA -0.844 61.459 62.300 0.007 0.000 1.043 132 V CB 1.113 32.940 31.823 0.007 0.000 1.068 132 V HN 0.672 nan 8.190 nan 0.000 0.439 133 S N 0.848 116.550 115.700 0.003 0.000 2.600 133 S HA 0.473 4.943 4.470 -0.001 0.000 0.265 133 S C -1.818 172.782 174.600 0.000 0.000 1.325 133 S CA -0.530 57.670 58.200 0.001 0.000 1.002 133 S CB 0.824 64.025 63.200 0.002 0.000 0.921 133 S HN 0.721 nan 8.310 nan 0.000 0.554 134 P HA -0.091 nan 4.420 nan 0.000 0.218 134 P C 1.410 178.710 177.300 0.000 0.000 1.149 134 P CA 1.179 64.277 63.100 -0.002 0.000 0.817 134 P CB 0.041 31.739 31.700 -0.004 0.000 0.785 135 E N -0.754 119.446 120.200 0.001 0.000 2.085 135 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 135 E C 1.502 178.104 176.600 0.004 0.000 0.994 135 E CA 1.713 58.114 56.400 0.003 0.000 0.801 135 E CB -0.451 29.250 29.700 0.003 0.000 0.743 135 E HN 0.106 nan 8.360 nan 0.000 0.453 136 T N 0.809 115.366 114.554 0.004 0.000 2.746 136 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 136 T C 1.803 176.506 174.700 0.006 0.000 1.039 136 T CA 1.352 63.455 62.100 0.005 0.000 1.142 136 T CB -0.167 68.705 68.868 0.005 0.000 0.866 136 T HN 0.272 nan 8.240 nan 0.000 0.444 137 Q N 0.353 120.156 119.800 0.004 0.000 2.061 137 Q HA -0.062 4.278 4.340 -0.001 0.000 0.204 137 Q C 2.405 178.409 176.000 0.007 0.000 0.984 137 Q CA 1.275 57.080 55.803 0.004 0.000 0.846 137 Q CB -0.422 28.315 28.738 -0.001 0.000 0.902 137 Q HN 0.482 nan 8.270 nan 0.000 0.421 138 L N 0.560 121.787 121.223 0.007 0.000 2.005 138 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 138 L C 2.432 179.311 176.870 0.015 0.000 1.072 138 L CA 1.266 56.113 54.840 0.012 0.000 0.744 138 L CB -0.477 41.588 42.059 0.010 0.000 0.895 138 L HN 0.110 nan 8.230 nan 0.000 0.433 139 K N -0.097 120.310 120.400 0.012 0.000 2.032 139 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 139 K C 2.307 178.915 176.600 0.012 0.000 1.048 139 K CA 1.525 57.819 56.287 0.011 0.000 0.927 139 K CB -0.259 32.246 32.500 0.008 0.000 0.712 139 K HN 0.202 nan 8.250 nan 0.000 0.441 140 R N 0.602 121.109 120.500 0.012 0.000 2.066 140 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 140 R C 2.161 178.471 176.300 0.016 0.000 1.131 140 R CA 1.800 57.907 56.100 0.012 0.000 0.955 140 R CB -0.144 30.162 30.300 0.011 0.000 0.851 140 R HN 0.127 nan 8.270 nan 0.000 0.432 141 T N 0.827 115.393 114.554 0.020 0.000 2.821 141 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 141 T C 1.765 176.487 174.700 0.037 0.000 1.046 141 T CA 1.417 63.536 62.100 0.030 0.000 1.139 141 T CB -0.066 68.824 68.868 0.036 0.000 0.871 141 T HN 0.221 nan 8.240 nan 0.000 0.454 142 M N 1.071 120.691 119.600 0.034 0.000 2.159 142 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 142 M C 2.798 179.108 176.300 0.017 0.000 1.063 142 M CA 1.408 56.727 55.300 0.030 0.000 1.110 142 M CB -0.356 32.260 32.600 0.026 0.000 1.374 142 M HN 0.205 nan 8.290 nan 0.000 0.411 143 Q N 0.218 120.026 119.800 0.014 0.000 2.137 143 Q HA -0.115 4.225 4.340 -0.001 0.000 0.198 143 Q C 1.954 177.958 176.000 0.007 0.000 0.960 143 Q CA 1.682 57.490 55.803 0.008 0.000 0.847 143 Q CB -0.250 28.493 28.738 0.008 0.000 0.915 143 Q HN 0.650 nan 8.270 nan 0.000 0.448 144 R N -0.323 120.183 120.500 0.011 0.000 2.062 144 R HA -0.061 4.278 4.340 -0.001 0.000 0.229 144 R C 1.314 177.619 176.300 0.008 0.000 1.128 144 R CA 1.945 58.051 56.100 0.010 0.000 0.960 144 R CB -0.046 30.262 30.300 0.013 0.000 0.855 144 R HN 0.398 nan 8.270 nan 0.000 0.432 145 D N -0.231 120.176 120.400 0.012 0.000 2.349 145 D HA 0.000 4.640 4.640 -0.001 0.000 0.214 145 D C -0.378 175.913 176.300 -0.015 0.000 1.063 145 D CA 0.313 54.315 54.000 0.003 0.000 0.847 145 D CB 0.188 41.000 40.800 0.021 0.000 0.933 145 D HN 0.212 nan 8.370 nan 0.000 0.513 146 D N 0.531 120.925 120.400 -0.009 0.000 2.705 146 D HA -0.162 4.477 4.640 -0.001 0.000 0.240 146 D C -0.413 175.862 176.300 -0.041 0.000 1.137 146 D CA 0.363 54.351 54.000 -0.019 0.000 0.677 146 D CB -0.921 39.866 40.800 -0.021 0.000 1.049 146 D HN 0.157 nan 8.370 nan 0.000 0.427 147 V N -2.922 116.973 119.914 -0.031 0.000 3.103 147 V HA 0.834 4.954 4.120 -0.001 0.000 0.318 147 V C 0.907 177.002 176.094 0.001 0.000 1.114 147 V CA -0.224 62.035 62.300 -0.068 0.000 1.020 147 V CB 1.774 33.544 31.823 -0.089 0.000 1.085 147 V HN 0.178 nan 8.190 nan 0.000 0.446 148 T N 0.121 114.684 114.554 0.015 0.000 2.813 148 T HA 0.214 4.564 4.350 -0.001 0.000 0.297 148 T C 1.129 175.881 174.700 0.087 0.000 1.036 148 T CA 0.574 62.704 62.100 0.050 0.000 1.044 148 T CB 0.740 69.637 68.868 0.048 0.000 0.993 148 T HN 0.961 nan 8.240 nan 0.000 0.535 149 R N 1.058 121.591 120.500 0.055 0.000 2.075 149 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 149 R C 2.541 178.870 176.300 0.048 0.000 1.126 149 R CA 2.091 58.218 56.100 0.045 0.000 0.963 149 R CB -0.841 29.475 30.300 0.027 0.000 0.858 149 R HN 0.850 nan 8.270 nan 0.000 0.435 150 E N 0.224 120.455 120.200 0.052 0.000 2.153 150 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 150 E C 1.633 178.267 176.600 0.056 0.000 0.988 150 E CA 1.744 58.169 56.400 0.043 0.000 0.811 150 E CB -1.021 28.704 29.700 0.041 0.000 0.746 150 E HN 0.750 nan 8.360 nan 0.000 0.466 151 H N -0.057 119.013 119.070 -0.000 0.000 2.353 151 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 151 H C 2.080 177.408 175.328 -0.001 0.000 1.090 151 H CA 1.976 58.024 56.048 -0.000 0.000 1.327 151 H CB -0.088 29.674 29.762 -0.000 0.000 1.383 151 H HN 0.234 nan 8.280 nan 0.000 0.508 152 V N 0.673 120.596 119.914 0.015 0.000 2.427 152 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 152 V C 2.131 178.183 176.094 -0.069 0.000 1.051 152 V CA 1.973 64.248 62.300 -0.042 0.000 1.048 152 V CB -0.485 31.353 31.823 0.025 0.000 0.666 152 V HN 0.486 nan 8.190 nan 0.000 0.456 153 E N 0.357 120.532 120.200 -0.041 0.000 2.118 153 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 153 E C 2.559 179.123 176.600 -0.060 0.000 0.992 153 E CA 1.677 58.055 56.400 -0.037 0.000 0.804 153 E CB -0.210 29.480 29.700 -0.016 0.000 0.741 153 E HN 0.787 nan 8.360 nan 0.000 0.458 154 Q N 0.805 120.548 119.800 -0.096 0.000 2.119 154 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 154 Q C 1.940 177.869 176.000 -0.118 0.000 0.972 154 Q CA 1.274 57.014 55.803 -0.105 0.000 0.847 154 Q CB -0.694 27.967 28.738 -0.128 0.000 0.903 154 Q HN 0.339 nan 8.270 nan 0.000 0.433 155 I N 0.071 120.544 120.570 -0.161 0.000 2.315 155 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 155 I C 2.420 178.495 176.117 -0.071 0.000 1.117 155 I CA 0.869 62.096 61.300 -0.123 0.000 1.404 155 I CB -0.065 37.855 38.000 -0.132 0.000 1.071 155 I HN 0.325 nan 8.210 nan 0.000 0.419 156 L N 0.463 121.650 121.223 -0.060 0.000 2.083 156 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 156 L C 2.715 179.566 176.870 -0.033 0.000 1.083 156 L CA 1.320 56.138 54.840 -0.038 0.000 0.752 156 L CB -0.682 41.359 42.059 -0.029 0.000 0.899 156 L HN 0.246 nan 8.230 nan 0.000 0.433 157 A N -0.402 122.396 122.820 -0.036 0.000 2.119 157 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 157 A C 2.331 179.899 177.584 -0.026 0.000 1.153 157 A CA 1.268 53.288 52.037 -0.028 0.000 0.692 157 A CB -0.304 18.679 19.000 -0.028 0.000 0.799 157 A HN 0.386 nan 8.150 nan 0.000 0.458 158 A N -1.097 121.703 122.820 -0.033 0.000 2.147 158 A HA 0.215 4.534 4.320 -0.001 0.000 0.211 158 A C 1.175 178.745 177.584 -0.023 0.000 1.160 158 A CA 0.098 52.118 52.037 -0.028 0.000 0.781 158 A CB 0.006 18.985 19.000 -0.037 0.000 0.842 158 A HN 0.615 nan 8.150 nan 0.000 0.475 159 Q N -0.798 118.987 119.800 -0.025 0.000 2.180 159 Q HA 0.631 4.970 4.340 -0.001 0.000 0.241 159 Q C -0.009 175.982 176.000 -0.015 0.000 0.970 159 Q CA -0.586 55.204 55.803 -0.020 0.000 0.919 159 Q CB 1.253 29.977 28.738 -0.024 0.000 1.222 159 Q HN 0.349 nan 8.270 nan 0.000 0.482 160 A N 0.915 123.729 122.820 -0.011 0.000 2.448 160 A HA 0.223 4.543 4.320 -0.001 0.000 0.239 160 A C 0.406 177.983 177.584 -0.012 0.000 1.080 160 A CA -0.067 51.966 52.037 -0.007 0.000 0.779 160 A CB -0.122 18.878 19.000 -0.001 0.000 1.026 160 A HN 0.717 nan 8.150 nan 0.000 0.499 161 T N -0.893 113.654 114.554 -0.011 0.000 2.788 161 T HA 0.243 4.593 4.350 -0.001 0.000 0.287 161 T C 1.254 175.945 174.700 -0.015 0.000 1.007 161 T CA 0.201 62.294 62.100 -0.013 0.000 1.005 161 T CB 0.572 69.433 68.868 -0.012 0.000 1.012 161 T HN 0.736 nan 8.240 nan 0.000 0.530 162 R N 0.355 120.847 120.500 -0.014 0.000 2.091 162 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 162 R C 2.011 178.300 176.300 -0.018 0.000 1.136 162 R CA 1.947 58.038 56.100 -0.014 0.000 0.959 162 R CB -0.373 29.921 30.300 -0.010 0.000 0.856 162 R HN 0.808 nan 8.270 nan 0.000 0.437 163 E N 0.094 120.283 120.200 -0.018 0.000 2.204 163 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 163 E C 1.741 178.323 176.600 -0.030 0.000 0.989 163 E CA 1.198 57.586 56.400 -0.021 0.000 0.824 163 E CB -0.094 29.596 29.700 -0.017 0.000 0.756 163 E HN 0.473 nan 8.360 nan 0.000 0.477 164 A N 0.988 123.791 122.820 -0.029 0.000 1.930 164 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 164 A C 1.991 179.541 177.584 -0.058 0.000 1.175 164 A CA 1.122 53.137 52.037 -0.037 0.000 0.627 164 A CB -0.183 18.805 19.000 -0.020 0.000 0.815 164 A HN 0.055 nan 8.150 nan 0.000 0.443 165 R N -0.485 119.988 120.500 -0.045 0.000 2.073 165 R HA 0.037 4.377 4.340 -0.001 0.000 0.229 165 R C 1.996 178.257 176.300 -0.067 0.000 1.120 165 R CA 1.240 57.307 56.100 -0.056 0.000 0.967 165 R CB -0.560 29.718 30.300 -0.036 0.000 0.862 165 R HN 0.489 nan 8.270 nan 0.000 0.436 166 L N 0.541 121.735 121.223 -0.048 0.000 2.127 166 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 166 L C 2.675 179.508 176.870 -0.062 0.000 1.089 166 L CA 1.107 55.921 54.840 -0.043 0.000 0.757 166 L CB -0.652 41.391 42.059 -0.027 0.000 0.899 166 L HN 0.228 nan 8.230 nan 0.000 0.434 167 A N 0.112 122.886 122.820 -0.077 0.000 1.978 167 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 167 A C 2.068 179.565 177.584 -0.145 0.000 1.170 167 A CA 1.952 53.933 52.037 -0.093 0.000 0.636 167 A CB -0.640 18.303 19.000 -0.094 0.000 0.810 167 A HN 0.369 nan 8.150 nan 0.000 0.448 168 V N -4.259 115.530 119.914 -0.209 0.000 3.621 168 V HA 0.654 4.773 4.120 -0.001 0.000 0.285 168 V C 0.838 176.820 176.094 -0.186 0.000 1.346 168 V CA -0.077 62.036 62.300 -0.311 0.000 1.104 168 V CB -1.011 30.400 31.823 -0.687 0.000 0.913 168 V HN 0.561 nan 8.190 nan 0.000 0.432 169 A N 0.547 123.302 122.820 -0.108 0.000 2.354 169 A HA 0.471 4.790 4.320 -0.001 0.000 0.269 169 A C 0.843 178.413 177.584 -0.023 0.000 1.109 169 A CA 0.028 52.033 52.037 -0.054 0.000 0.800 169 A CB 0.387 19.371 19.000 -0.028 0.000 1.045 169 A HN 0.371 nan 8.150 nan 0.000 0.489 170 D N 0.245 120.647 120.400 0.002 0.000 2.216 170 D HA 0.036 4.676 4.640 -0.001 0.000 0.208 170 D C -0.404 175.941 176.300 0.074 0.000 0.960 170 D CA 1.159 55.182 54.000 0.038 0.000 0.861 170 D CB 0.334 41.162 40.800 0.046 0.000 0.985 170 D HN 0.619 nan 8.370 nan 0.000 0.493 171 D N 0.106 120.557 120.400 0.086 0.000 2.732 171 D HA 0.364 5.004 4.640 -0.001 0.000 0.229 171 D C -0.632 175.717 176.300 0.081 0.000 1.152 171 D CA -0.489 53.577 54.000 0.110 0.000 0.854 171 D CB 3.401 44.317 40.800 0.194 0.000 1.590 171 D HN -0.276 nan 8.370 nan 0.000 0.468 172 V N 1.642 121.598 119.914 0.071 0.000 2.656 172 V HA 0.504 4.624 4.120 -0.001 0.000 0.307 172 V C -0.298 175.835 176.094 0.064 0.000 1.051 172 V CA -0.865 61.468 62.300 0.055 0.000 0.893 172 V CB 2.376 34.218 31.823 0.032 0.000 0.999 172 V HN 0.500 nan 8.190 nan 0.000 0.426 173 I N 3.088 123.699 120.570 0.068 0.000 2.439 173 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 173 I C -0.595 175.552 176.117 0.050 0.000 1.021 173 I CA -0.338 61.004 61.300 0.071 0.000 1.091 173 I CB 1.417 39.484 38.000 0.111 0.000 1.242 173 I HN 0.717 nan 8.210 nan 0.000 0.439 174 D N 5.541 125.962 120.400 0.035 0.000 2.383 174 D HA 0.031 4.671 4.640 -0.001 0.000 0.252 174 D C -0.358 175.958 176.300 0.026 0.000 1.166 174 D CA 0.444 54.459 54.000 0.025 0.000 0.879 174 D CB 0.889 41.700 40.800 0.017 0.000 1.164 174 D HN 0.612 nan 8.370 nan 0.000 0.462 175 N N 3.341 122.055 118.700 0.024 0.000 2.497 175 N HA 0.102 4.841 4.740 -0.001 0.000 0.284 175 N C 0.162 175.681 175.510 0.016 0.000 1.459 175 N CA -0.392 52.671 53.050 0.023 0.000 0.899 175 N CB -0.025 38.480 38.487 0.030 0.000 1.316 175 N HN 0.293 nan 8.380 nan 0.000 0.500 176 N N -1.005 117.703 118.700 0.012 0.000 2.396 176 N HA -0.013 4.727 4.740 -0.001 0.000 0.180 176 N C 0.937 176.451 175.510 0.007 0.000 1.028 176 N CA 0.820 53.875 53.050 0.009 0.000 0.893 176 N CB 0.471 38.963 38.487 0.007 0.000 0.967 176 N HN 0.373 nan 8.380 nan 0.000 0.440 177 G N -0.042 108.763 108.800 0.007 0.000 2.945 177 G HA2 0.596 4.556 3.960 -0.001 0.000 0.156 177 G HA3 0.596 4.556 3.960 -0.001 0.000 0.156 177 G C -0.598 174.305 174.900 0.005 0.000 1.375 177 G CA -0.008 45.095 45.100 0.005 0.000 1.039 177 G HN 0.219 nan 8.290 nan 0.000 0.586 178 A N -0.118 122.703 122.820 0.002 0.000 2.322 178 A HA 0.591 4.911 4.320 -0.001 0.000 0.269 178 A C -0.968 176.616 177.584 0.001 0.000 1.094 178 A CA -0.790 51.248 52.037 0.001 0.000 0.807 178 A CB 0.516 19.515 19.000 -0.001 0.000 1.047 178 A HN 0.299 nan 8.150 nan 0.000 0.487 179 P HA -0.180 nan 4.420 nan 0.000 0.216 179 P C 0.313 177.608 177.300 -0.008 0.000 1.154 179 P CA 1.696 64.795 63.100 -0.001 0.000 0.865 179 P CB 0.108 31.806 31.700 -0.002 0.000 0.789 180 D N -1.294 119.100 120.400 -0.011 0.000 2.312 180 D HA -0.023 4.617 4.640 -0.001 0.000 0.211 180 D C 1.855 178.145 176.300 -0.016 0.000 0.964 180 D CA 0.953 54.943 54.000 -0.016 0.000 0.877 180 D CB -0.693 40.099 40.800 -0.015 0.000 0.924 180 D HN 0.098 nan 8.370 nan 0.000 0.515 181 A N 0.723 123.537 122.820 -0.010 0.000 2.172 181 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 181 A C 2.009 179.587 177.584 -0.010 0.000 1.154 181 A CA 0.467 52.499 52.037 -0.008 0.000 0.701 181 A CB -0.803 18.195 19.000 -0.003 0.000 0.789 181 A HN 0.459 nan 8.150 nan 0.000 0.465 182 I N -4.344 116.219 120.570 -0.012 0.000 3.684 182 I HA 0.313 4.483 4.170 -0.001 0.000 0.304 182 I C 1.886 177.981 176.117 -0.038 0.000 1.278 182 I CA 0.614 61.907 61.300 -0.012 0.000 1.272 182 I CB -0.203 37.797 38.000 -0.000 0.000 1.029 182 I HN 0.098 nan 8.210 nan 0.000 0.458 183 A N 1.308 124.101 122.820 -0.044 0.000 1.883 183 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 183 A C 2.529 180.076 177.584 -0.062 0.000 1.186 183 A CA 2.227 54.225 52.037 -0.065 0.000 0.624 183 A CB -1.043 17.925 19.000 -0.053 0.000 0.822 183 A HN 0.501 nan 8.150 nan 0.000 0.444 184 S N -0.524 115.152 115.700 -0.039 0.000 2.370 184 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 184 S C 1.673 176.254 174.600 -0.032 0.000 1.033 184 S CA 1.761 59.941 58.200 -0.032 0.000 1.011 184 S CB -0.526 62.661 63.200 -0.021 0.000 0.852 184 S HN 0.591 nan 8.310 nan 0.000 0.457 185 D N 0.423 120.807 120.400 -0.026 0.000 2.149 185 D HA -0.024 4.615 4.640 -0.001 0.000 0.201 185 D C 2.077 178.360 176.300 -0.028 0.000 0.972 185 D CA 0.860 54.853 54.000 -0.011 0.000 0.835 185 D CB -0.463 40.347 40.800 0.016 0.000 0.966 185 D HN 0.286 nan 8.370 nan 0.000 0.476 186 V N 1.632 121.493 119.914 -0.088 0.000 2.343 186 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 186 V C 2.555 178.535 176.094 -0.190 0.000 1.051 186 V CA 1.781 63.931 62.300 -0.250 0.000 1.036 186 V CB -0.732 30.826 31.823 -0.441 0.000 0.654 186 V HN 0.165 nan 8.190 nan 0.000 0.451 187 A N 0.006 122.760 122.820 -0.110 0.000 1.898 187 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 187 A C 2.416 180.003 177.584 0.006 0.000 1.181 187 A CA 1.956 53.972 52.037 -0.036 0.000 0.620 187 A CB -0.540 18.441 19.000 -0.032 0.000 0.819 187 A HN 0.490 nan 8.150 nan 0.000 0.442 188 R N -0.388 120.099 120.500 -0.023 0.000 2.075 188 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 188 R C 1.911 178.176 176.300 -0.059 0.000 1.126 188 R CA 1.472 57.554 56.100 -0.031 0.000 0.963 188 R CB -0.351 29.929 30.300 -0.034 0.000 0.858 188 R HN 0.515 nan 8.270 nan 0.000 0.435 189 L N -0.768 120.403 121.223 -0.086 0.000 2.072 189 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 189 L C 2.571 179.179 176.870 -0.437 0.000 1.079 189 L CA 1.454 56.101 54.840 -0.321 0.000 0.752 189 L CB -0.641 41.312 42.059 -0.177 0.000 0.906 189 L HN 0.336 nan 8.230 nan 0.000 0.436 190 H N 0.412 119.434 119.070 -0.080 0.000 2.319 190 H HA -0.182 4.373 4.556 -0.000 0.000 0.299 190 H C 2.106 177.498 175.328 0.106 0.000 1.092 190 H CA 1.708 57.867 56.048 0.185 0.000 1.302 190 H CB 0.027 29.900 29.762 0.186 0.000 1.373 190 H HN 0.278 nan 8.280 nan 0.000 0.497 191 A N -0.388 122.419 122.820 -0.022 0.000 1.933 191 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 191 A C 2.271 179.835 177.584 -0.032 0.000 1.175 191 A CA 1.877 53.871 52.037 -0.071 0.000 0.628 191 A CB -0.901 18.093 19.000 -0.010 0.000 0.814 191 A HN 0.670 nan 8.150 nan 0.000 0.444 192 H N -1.340 117.624 119.070 -0.177 0.000 2.357 192 H HA -0.109 4.447 4.556 -0.001 0.000 0.301 192 H C 1.685 176.965 175.328 -0.081 0.000 1.082 192 H CA 1.635 57.600 56.048 -0.137 0.000 1.342 192 H CB -0.369 29.296 29.762 -0.162 0.000 1.389 192 H HN 0.511 nan 8.280 nan 0.000 0.511 193 Y N 0.359 120.525 120.300 -0.223 0.000 2.181 193 Y HA -0.126 4.423 4.550 -0.001 0.000 0.288 193 Y C 2.827 178.448 175.900 -0.466 0.000 1.146 193 Y CA 0.638 58.399 58.100 -0.565 0.000 1.164 193 Y CB -1.033 36.823 38.460 -1.007 0.000 0.982 193 Y HN 0.163 nan 8.280 nan 0.000 0.515 194 L N -0.297 120.882 121.223 -0.073 0.000 2.012 194 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 194 L C 2.634 179.475 176.870 -0.049 0.000 1.073 194 L CA 1.834 56.673 54.840 -0.001 0.000 0.748 194 L CB -0.641 41.365 42.059 -0.088 0.000 0.891 194 L HN 0.260 nan 8.230 nan 0.000 0.431 195 Q N 0.251 120.023 119.800 -0.047 0.000 2.050 195 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 195 Q C 2.414 178.362 176.000 -0.086 0.000 0.980 195 Q CA 1.570 57.360 55.803 -0.021 0.000 0.840 195 Q CB -0.057 28.713 28.738 0.055 0.000 0.898 195 Q HN 0.483 nan 8.270 nan 0.000 0.424 196 L N -0.015 121.081 121.223 -0.212 0.000 2.046 196 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 196 L C 2.538 179.064 176.870 -0.574 0.000 1.077 196 L CA 1.147 55.753 54.840 -0.389 0.000 0.747 196 L CB -0.547 41.150 42.059 -0.603 0.000 0.896 196 L HN 0.285 nan 8.230 nan 0.000 0.432 197 A N -0.221 122.192 122.820 -0.679 0.000 1.930 197 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 197 A C 2.494 180.126 177.584 0.080 0.000 1.175 197 A CA 1.722 53.485 52.037 -0.458 0.000 0.627 197 A CB -0.634 18.250 19.000 -0.194 0.000 0.815 197 A HN 0.510 nan 8.150 nan 0.000 0.443 198 S N 0.037 115.744 115.700 0.012 0.000 2.474 198 S HA -0.175 4.294 4.470 -0.001 0.000 0.235 198 S C 1.639 176.271 174.600 0.053 0.000 0.997 198 S CA 1.216 59.450 58.200 0.056 0.000 0.949 198 S CB -0.353 62.863 63.200 0.027 0.000 0.766 198 S HN 0.825 nan 8.310 nan 0.000 0.517 199 Q N -0.172 119.660 119.800 0.053 0.000 2.189 199 Q HA 0.263 4.602 4.340 -0.001 0.000 0.223 199 Q C 1.615 177.659 176.000 0.073 0.000 0.828 199 Q CA -0.162 55.665 55.803 0.040 0.000 0.967 199 Q CB -0.675 28.078 28.738 0.026 0.000 1.139 199 Q HN 0.661 nan 8.270 nan 0.000 0.497 200 F N 0.300 120.210 119.950 -0.067 0.000 2.171 200 F HA -0.092 4.434 4.527 -0.001 0.000 0.300 200 F C 1.590 177.409 175.800 0.033 0.000 1.090 200 F CA 0.781 58.782 58.000 0.001 0.000 1.293 200 F CB -0.415 38.629 39.000 0.072 0.000 1.013 200 F HN -0.137 nan 8.300 nan 0.000 0.486 201 V N 1.112 120.585 119.914 -0.734 0.000 2.358 201 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 201 V C 2.598 178.544 176.094 -0.247 0.000 1.047 201 V CA 2.107 64.038 62.300 -0.614 0.000 1.035 201 V CB -0.885 30.611 31.823 -0.544 0.000 0.658 201 V HN 0.668 nan 8.190 nan 0.000 0.452 202 S N -1.275 114.335 115.700 -0.150 0.000 2.517 202 S HA 0.073 4.543 4.470 -0.001 0.000 0.214 202 S C 1.033 175.611 174.600 -0.036 0.000 0.991 202 S CA -0.144 58.010 58.200 -0.077 0.000 0.906 202 S CB -0.229 62.937 63.200 -0.057 0.000 0.789 202 S HN 0.502 nan 8.310 nan 0.000 0.513 203 Q N 1.995 121.786 119.800 -0.016 0.000 2.339 203 Q HA 0.239 4.578 4.340 -0.001 0.000 0.308 203 Q C 0.931 176.941 176.000 0.018 0.000 1.097 203 Q CA 1.226 57.039 55.803 0.018 0.000 1.007 203 Q CB 0.255 29.027 28.738 0.056 0.000 1.051 203 Q HN 0.580 nan 8.270 nan 0.000 0.381 204 E N 2.808 123.017 120.200 0.015 0.000 2.415 204 E HA 0.147 4.496 4.350 -0.001 0.000 0.197 204 E C 0.528 177.141 176.600 0.022 0.000 1.007 204 E CA 1.000 57.408 56.400 0.014 0.000 0.890 204 E CB 0.006 29.710 29.700 0.008 0.000 0.891 204 E HN 0.665 nan 8.360 nan 0.000 0.496 205 K N 2.601 123.018 120.400 0.027 0.000 2.530 205 K HA 0.528 4.848 4.320 -0.001 0.000 0.230 205 K C -2.341 174.284 176.600 0.042 0.000 1.002 205 K CA -1.355 54.950 56.287 0.031 0.000 1.014 205 K CB 0.182 32.698 32.500 0.025 0.000 1.286 205 K HN 0.291 nan 8.250 nan 0.000 0.480 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.138 63.100 0.063 0.000 0.800 206 P CB 0.000 31.738 31.700 0.064 0.000 0.726