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 2wt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE KQPQNSALVV VDVQNGFTPG GNLAVADADT IIPTINQLAG CFENVVLTQD DATA SEQUENCE WHPDNHISFA ANHPGKQPFE TIELDYGSQV LWPKHCIQGT HDAEFHPDLN DATA SEQUENCE IPTAQLIIRK GFHAHIDSYS AFMEADHTTM TGLTGYLKER GIDTVYVVGI DATA SEQUENCE ATDFCVAWTA LDAVKQGFKT LVIEDACKGI DLNGSLEQAW QTMQQQGVVR DATA SEQUENCE IQSTDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.493 176.600 -0.179 0.000 0.988 5 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 5 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 6 Q N 2.490 122.106 119.800 -0.307 0.000 2.395 6 Q HA 0.188 4.516 4.340 -0.019 0.000 0.271 6 Q C -2.121 173.807 176.000 -0.120 0.000 1.026 6 Q CA -1.287 54.335 55.803 -0.302 0.000 0.900 6 Q CB 0.089 28.452 28.738 -0.625 0.000 1.266 6 Q HN 0.209 nan 8.270 nan 0.000 0.430 7 P HA 0.018 nan 4.420 nan 0.000 0.274 7 P C 0.391 177.715 177.300 0.041 0.000 1.260 7 P CA -0.179 62.923 63.100 0.003 0.000 0.793 7 P CB 0.719 32.432 31.700 0.021 0.000 1.048 8 Q N 0.506 120.332 119.800 0.043 0.000 2.364 8 Q HA -0.092 4.237 4.340 -0.019 0.000 0.207 8 Q C 1.345 177.394 176.000 0.082 0.000 0.970 8 Q CA 1.041 56.878 55.803 0.057 0.000 0.888 8 Q CB -0.458 28.302 28.738 0.037 0.000 0.951 8 Q HN 0.589 nan 8.270 nan 0.000 0.469 9 N N -0.141 118.614 118.700 0.091 0.000 2.383 9 N HA -0.054 4.675 4.740 -0.019 0.000 0.192 9 N C 0.112 175.725 175.510 0.172 0.000 1.141 9 N CA 0.116 53.236 53.050 0.116 0.000 0.851 9 N CB 0.271 38.818 38.487 0.100 0.000 0.976 9 N HN -0.032 nan 8.380 nan 0.000 0.465 10 S N -0.520 115.302 115.700 0.202 0.000 2.532 10 S HA 0.834 5.292 4.470 -0.019 0.000 0.301 10 S C -0.781 174.023 174.600 0.340 0.000 1.083 10 S CA -0.657 57.733 58.200 0.317 0.000 1.025 10 S CB 2.460 65.900 63.200 0.401 0.000 1.056 10 S HN 0.379 nan 8.310 nan 0.000 0.494 11 A N 1.809 124.824 122.820 0.324 0.000 2.475 11 A HA 0.759 5.068 4.320 -0.019 0.000 0.301 11 A C -1.351 176.160 177.584 -0.121 0.000 1.059 11 A CA -0.763 51.352 52.037 0.130 0.000 0.710 11 A CB 1.470 20.514 19.000 0.074 0.000 1.288 11 A HN 1.082 nan 8.150 nan 0.000 0.408 12 L N 2.342 123.216 121.223 -0.581 0.000 2.264 12 L HA 0.635 4.964 4.340 -0.019 0.000 0.289 12 L C -0.882 175.798 176.870 -0.317 0.000 1.044 12 L CA -0.137 54.256 54.840 -0.745 0.000 0.807 12 L CB 1.421 42.723 42.059 -1.262 0.000 1.192 12 L HN 0.399 nan 8.230 nan 0.000 0.425 13 V N 6.372 126.170 119.914 -0.193 0.000 2.328 13 V HA 0.341 4.449 4.120 -0.019 0.000 0.278 13 V C -0.211 175.816 176.094 -0.111 0.000 1.021 13 V CA -0.657 61.561 62.300 -0.137 0.000 0.838 13 V CB 1.446 33.205 31.823 -0.107 0.000 0.999 13 V HN 0.495 nan 8.190 nan 0.000 0.447 14 V N 6.396 126.244 119.914 -0.110 0.000 2.304 14 V HA 0.259 4.368 4.120 -0.019 0.000 0.269 14 V C 0.125 176.202 176.094 -0.028 0.000 1.036 14 V CA -0.462 61.794 62.300 -0.073 0.000 0.840 14 V CB 1.480 33.247 31.823 -0.092 0.000 1.036 14 V HN 0.623 nan 8.190 nan 0.000 0.466 15 V N 4.997 124.902 119.914 -0.015 0.000 2.389 15 V HA 0.255 4.363 4.120 -0.019 0.000 0.264 15 V C 0.356 176.472 176.094 0.036 0.000 1.049 15 V CA -0.410 61.890 62.300 -0.000 0.000 0.932 15 V CB 0.547 32.355 31.823 -0.026 0.000 1.011 15 V HN 0.997 nan 8.190 nan 0.000 0.475 16 D N 2.914 123.377 120.400 0.105 0.000 2.697 16 D HA -0.143 4.486 4.640 -0.019 0.000 0.235 16 D C 0.254 176.711 176.300 0.261 0.000 1.167 16 D CA 0.619 54.737 54.000 0.197 0.000 0.656 16 D CB -0.820 40.047 40.800 0.111 0.000 1.025 16 D HN 0.373 nan 8.370 nan 0.000 0.419 17 V N 0.879 120.947 119.914 0.256 0.000 2.055 17 V HA 0.012 4.121 4.120 -0.019 0.000 0.248 17 V C 0.929 177.220 176.094 0.327 0.000 1.476 17 V CA 0.398 62.844 62.300 0.244 0.000 1.417 17 V CB -0.197 31.719 31.823 0.155 0.000 1.465 17 V HN 0.151 nan 8.190 nan 0.000 0.502 18 Q N 1.267 121.231 119.800 0.274 0.000 2.348 18 Q HA 0.412 4.741 4.340 -0.019 0.000 0.271 18 Q C 0.654 176.699 176.000 0.075 0.000 1.067 18 Q CA -0.898 54.978 55.803 0.122 0.000 0.839 18 Q CB 1.405 30.144 28.738 0.001 0.000 1.354 18 Q HN 0.302 nan 8.270 nan 0.000 0.447 19 N N 0.924 119.604 118.700 -0.035 0.000 2.132 19 N HA -0.179 4.550 4.740 -0.019 0.000 0.191 19 N C 1.575 177.033 175.510 -0.088 0.000 1.015 19 N CA 1.712 54.724 53.050 -0.063 0.000 0.864 19 N CB -0.376 37.937 38.487 -0.290 0.000 1.006 19 N HN 0.840 nan 8.380 nan 0.000 0.430 20 G N -0.709 107.937 108.800 -0.256 0.000 2.432 20 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.219 20 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.219 20 G C 0.780 175.437 174.900 -0.405 0.000 1.135 20 G CA 0.351 45.209 45.100 -0.403 0.000 0.767 20 G HN 0.265 nan 8.290 nan 0.000 0.550 21 F N 1.256 121.210 119.950 0.007 0.000 2.695 21 F HA 0.264 4.781 4.527 -0.017 0.000 0.303 21 F C 1.307 177.115 175.800 0.012 0.000 1.091 21 F CA -0.262 57.726 58.000 -0.021 0.000 1.300 21 F CB -0.077 38.894 39.000 -0.049 0.000 1.071 21 F HN -0.011 nan 8.300 nan 0.000 0.578 22 T N -3.213 111.436 114.554 0.158 0.000 2.942 22 T HA 0.496 4.834 4.350 -0.019 0.000 0.289 22 T C -2.936 171.839 174.700 0.126 0.000 1.044 22 T CA -2.944 59.242 62.100 0.142 0.000 1.023 22 T CB 1.915 70.885 68.868 0.170 0.000 1.123 22 T HN -0.366 nan 8.240 nan 0.000 0.512 23 P HA 0.233 nan 4.420 nan 0.000 0.258 23 P C 1.077 178.441 177.300 0.107 0.000 1.172 23 P CA 1.573 64.731 63.100 0.097 0.000 0.762 23 P CB -0.029 31.725 31.700 0.090 0.000 0.764 24 G N 2.247 111.095 108.800 0.081 0.000 2.352 24 G HA2 -0.121 3.828 3.960 -0.019 0.000 0.204 24 G HA3 -0.121 3.828 3.960 -0.019 0.000 0.204 24 G C 0.598 175.534 174.900 0.061 0.000 1.004 24 G CA -0.226 44.917 45.100 0.071 0.000 0.648 24 G HN 0.841 nan 8.290 nan 0.000 0.491 25 G N -0.210 108.623 108.800 0.055 0.000 2.580 25 G HA2 0.419 4.368 3.960 -0.019 0.000 0.278 25 G HA3 0.419 4.368 3.960 -0.019 0.000 0.278 25 G C 0.558 175.463 174.900 0.009 0.000 1.212 25 G CA 0.485 45.593 45.100 0.014 0.000 0.939 25 G HN 0.285 nan 8.290 nan 0.000 0.513 26 N N -1.388 117.298 118.700 -0.024 0.000 2.398 26 N HA 0.031 4.759 4.740 -0.019 0.000 0.188 26 N C 0.340 175.869 175.510 0.032 0.000 1.122 26 N CA 0.011 53.060 53.050 -0.001 0.000 0.866 26 N CB 0.050 38.517 38.487 -0.033 0.000 0.970 26 N HN 0.182 nan 8.380 nan 0.000 0.462 27 L N 0.460 121.689 121.223 0.010 0.000 2.725 27 L HA 0.545 4.874 4.340 -0.019 0.000 0.270 27 L C -0.786 176.164 176.870 0.134 0.000 1.422 27 L CA -0.690 54.205 54.840 0.092 0.000 0.770 27 L CB -0.038 42.028 42.059 0.012 0.000 1.081 27 L HN -0.036 nan 8.230 nan 0.000 0.527 28 A N 1.121 124.010 122.820 0.114 0.000 2.454 28 A HA 0.567 4.876 4.320 -0.019 0.000 0.260 28 A C -0.264 177.387 177.584 0.112 0.000 1.106 28 A CA -0.134 51.968 52.037 0.108 0.000 0.780 28 A CB 0.242 19.293 19.000 0.085 0.000 1.044 28 A HN 0.236 nan 8.150 nan 0.000 0.498 29 V N 3.237 123.219 119.914 0.115 0.000 2.370 29 V HA 0.460 4.568 4.120 -0.019 0.000 0.279 29 V C 0.963 177.096 176.094 0.064 0.000 1.029 29 V CA -0.309 62.041 62.300 0.083 0.000 0.870 29 V CB 0.854 32.720 31.823 0.073 0.000 0.984 29 V HN 1.123 nan 8.190 nan 0.000 0.451 30 A N 3.977 126.828 122.820 0.052 0.000 2.546 30 A HA 0.294 4.602 4.320 -0.019 0.000 0.243 30 A C 0.980 178.587 177.584 0.039 0.000 1.063 30 A CA 0.404 52.467 52.037 0.043 0.000 0.757 30 A CB -0.312 18.709 19.000 0.035 0.000 0.991 30 A HN 1.056 nan 8.150 nan 0.000 0.503 31 D N 0.062 120.483 120.400 0.035 0.000 2.946 31 D HA -0.261 4.368 4.640 -0.019 0.000 0.202 31 D C 1.076 177.385 176.300 0.016 0.000 1.068 31 D CA 1.598 55.613 54.000 0.025 0.000 1.011 31 D CB -1.579 39.237 40.800 0.025 0.000 1.105 31 D HN 0.954 nan 8.370 nan 0.000 0.425 32 A N 0.937 123.768 122.820 0.020 0.000 2.067 32 A HA -0.163 4.146 4.320 -0.019 0.000 0.219 32 A C 1.889 179.447 177.584 -0.043 0.000 1.158 32 A CA 1.836 53.877 52.037 0.008 0.000 0.661 32 A CB -0.139 18.883 19.000 0.037 0.000 0.801 32 A HN 0.432 nan 8.150 nan 0.000 0.452 33 D N 0.180 120.537 120.400 -0.070 0.000 2.264 33 D HA -0.161 4.468 4.640 -0.019 0.000 0.208 33 D C 1.667 177.898 176.300 -0.115 0.000 0.966 33 D CA 1.703 55.588 54.000 -0.191 0.000 0.864 33 D CB -1.242 39.475 40.800 -0.139 0.000 0.933 33 D HN 0.478 nan 8.370 nan 0.000 0.499 34 T N -0.203 114.325 114.554 -0.045 0.000 3.035 34 T HA -0.074 4.265 4.350 -0.019 0.000 0.268 34 T C 2.195 176.884 174.700 -0.017 0.000 1.109 34 T CA 0.748 62.837 62.100 -0.020 0.000 1.119 34 T CB -0.862 68.007 68.868 0.001 0.000 0.900 34 T HN 0.507 nan 8.240 nan 0.000 0.503 35 I N -1.722 118.834 120.570 -0.023 0.000 3.251 35 I HA 0.197 4.355 4.170 -0.019 0.000 0.277 35 I C 2.015 178.121 176.117 -0.019 0.000 1.268 35 I CA 0.372 61.666 61.300 -0.010 0.000 1.449 35 I CB -0.589 37.412 38.000 0.001 0.000 1.083 35 I HN 0.130 nan 8.210 nan 0.000 0.464 36 I N 2.081 122.624 120.570 -0.044 0.000 2.202 36 I HA -0.090 4.069 4.170 -0.019 0.000 0.242 36 I C -0.181 175.928 176.117 -0.014 0.000 1.091 36 I CA 1.339 62.614 61.300 -0.042 0.000 1.368 36 I CB -1.708 36.244 38.000 -0.081 0.000 1.058 36 I HN 0.210 nan 8.210 nan 0.000 0.410 37 P HA -0.136 nan 4.420 nan 0.000 0.215 37 P C 1.624 178.927 177.300 0.006 0.000 1.153 37 P CA 1.617 64.719 63.100 0.004 0.000 0.853 37 P CB -0.205 31.500 31.700 0.008 0.000 0.788 38 T N -0.379 114.180 114.554 0.008 0.000 2.746 38 T HA -0.118 4.221 4.350 -0.019 0.000 0.267 38 T C 1.802 176.512 174.700 0.017 0.000 1.039 38 T CA 1.092 63.201 62.100 0.015 0.000 1.142 38 T CB -0.895 67.985 68.868 0.020 0.000 0.866 38 T HN 0.082 nan 8.240 nan 0.000 0.444 39 I N 1.496 122.070 120.570 0.007 0.000 2.226 39 I HA -0.197 3.961 4.170 -0.019 0.000 0.245 39 I C 2.421 178.536 176.117 -0.003 0.000 1.100 39 I CA 0.932 62.233 61.300 0.000 0.000 1.374 39 I CB -0.373 37.619 38.000 -0.015 0.000 1.057 39 I HN 0.172 nan 8.210 nan 0.000 0.413 40 N N 0.602 119.299 118.700 -0.005 0.000 2.104 40 N HA -0.273 4.456 4.740 -0.019 0.000 0.190 40 N C 1.777 177.291 175.510 0.007 0.000 1.024 40 N CA 1.353 54.399 53.050 -0.007 0.000 0.853 40 N CB -0.445 38.040 38.487 -0.004 0.000 1.008 40 N HN 0.469 nan 8.380 nan 0.000 0.424 41 Q N 0.462 120.270 119.800 0.013 0.000 2.079 41 Q HA -0.017 4.311 4.340 -0.019 0.000 0.200 41 Q C 2.093 178.114 176.000 0.035 0.000 0.974 41 Q CA 0.917 56.731 55.803 0.018 0.000 0.840 41 Q CB -0.064 28.682 28.738 0.014 0.000 0.898 41 Q HN 0.313 nan 8.270 nan 0.000 0.430 42 L N 0.235 121.490 121.223 0.053 0.000 2.046 42 L HA -0.173 4.156 4.340 -0.019 0.000 0.208 42 L C 2.567 179.552 176.870 0.191 0.000 1.077 42 L CA 1.038 55.946 54.840 0.113 0.000 0.747 42 L CB -0.629 41.500 42.059 0.118 0.000 0.896 42 L HN 0.323 nan 8.230 nan 0.000 0.432 43 A N 0.211 123.091 122.820 0.100 0.000 2.032 43 A HA -0.186 4.123 4.320 -0.019 0.000 0.221 43 A C 2.325 179.988 177.584 0.131 0.000 1.165 43 A CA 1.773 53.867 52.037 0.095 0.000 0.645 43 A CB -1.189 17.808 19.000 -0.006 0.000 0.807 43 A HN 0.488 nan 8.150 nan 0.000 0.453 44 G N -1.468 107.379 108.800 0.078 0.000 2.484 44 G HA2 -0.126 3.822 3.960 -0.019 0.000 0.218 44 G HA3 -0.126 3.822 3.960 -0.019 0.000 0.218 44 G C 1.282 176.192 174.900 0.016 0.000 1.130 44 G CA 1.149 46.273 45.100 0.039 0.000 0.784 44 G HN 0.557 nan 8.290 nan 0.000 0.543 45 C N -0.200 119.105 119.300 0.009 0.000 2.500 45 C HA 0.375 4.824 4.460 -0.019 0.000 0.273 45 C C 0.487 175.289 174.990 -0.314 0.000 1.428 45 C CA -0.719 58.197 59.018 -0.170 0.000 1.766 45 C CB -1.397 26.160 27.740 -0.304 0.000 1.817 45 C HN 0.207 nan 8.230 nan 0.000 0.543 46 F N 0.945 120.846 119.950 -0.082 0.000 2.480 46 F HA 0.313 4.830 4.527 -0.018 0.000 0.329 46 F C 1.320 177.094 175.800 -0.043 0.000 1.091 46 F CA -0.542 57.413 58.000 -0.076 0.000 0.972 46 F CB 0.899 39.847 39.000 -0.086 0.000 1.150 46 F HN -0.079 nan 8.300 nan 0.000 0.467 47 E N 0.789 121.071 120.200 0.136 0.000 2.107 47 E HA -0.034 4.305 4.350 -0.019 0.000 0.191 47 E C -0.248 176.415 176.600 0.106 0.000 0.982 47 E CA 0.957 57.410 56.400 0.089 0.000 0.809 47 E CB -0.042 29.696 29.700 0.063 0.000 0.756 47 E HN 0.445 nan 8.360 nan 0.000 0.459 48 N N 0.357 119.149 118.700 0.154 0.000 2.399 48 N HA 0.289 5.018 4.740 -0.019 0.000 0.284 48 N C -1.058 174.482 175.510 0.050 0.000 1.025 48 N CA -0.283 52.828 53.050 0.102 0.000 0.885 48 N CB 2.814 41.366 38.487 0.109 0.000 1.339 48 N HN -0.236 nan 8.380 nan 0.000 0.487 49 V N 1.835 121.751 119.914 0.003 0.000 2.623 49 V HA 0.448 4.557 4.120 -0.019 0.000 0.304 49 V C -0.316 175.734 176.094 -0.072 0.000 1.054 49 V CA -0.763 61.489 62.300 -0.080 0.000 0.882 49 V CB 2.324 34.094 31.823 -0.089 0.000 1.002 49 V HN 0.307 nan 8.190 nan 0.000 0.424 50 V N 5.950 125.798 119.914 -0.109 0.000 2.555 50 V HA 0.566 4.675 4.120 -0.019 0.000 0.302 50 V C -0.351 175.653 176.094 -0.149 0.000 1.038 50 V CA -0.569 61.653 62.300 -0.130 0.000 0.887 50 V CB 1.951 33.688 31.823 -0.143 0.000 0.991 50 V HN 0.656 nan 8.190 nan 0.000 0.434 51 L N 4.002 125.138 121.223 -0.145 0.000 2.334 51 L HA 0.727 5.056 4.340 -0.019 0.000 0.276 51 L C 0.350 177.200 176.870 -0.034 0.000 1.014 51 L CA -0.408 54.370 54.840 -0.103 0.000 0.815 51 L CB 2.066 44.009 42.059 -0.193 0.000 1.268 51 L HN 0.779 nan 8.230 nan 0.000 0.428 52 T N -0.115 114.452 114.554 0.021 0.000 2.925 52 T HA 0.533 4.872 4.350 -0.019 0.000 0.285 52 T C -0.624 174.141 174.700 0.109 0.000 1.021 52 T CA -0.680 61.429 62.100 0.015 0.000 1.042 52 T CB 2.226 71.071 68.868 -0.037 0.000 1.037 52 T HN 0.659 nan 8.240 nan 0.000 0.481 53 Q N 1.361 121.166 119.800 0.009 0.000 2.275 53 Q HA 0.264 4.592 4.340 -0.019 0.000 0.258 53 Q C -1.703 174.311 176.000 0.024 0.000 0.960 53 Q CA -0.677 55.101 55.803 -0.042 0.000 0.801 53 Q CB 1.775 30.342 28.738 -0.285 0.000 1.302 53 Q HN 0.807 nan 8.270 nan 0.000 0.433 54 D N 2.227 122.682 120.400 0.092 0.000 2.455 54 D HA 0.032 4.661 4.640 -0.019 0.000 0.241 54 D C -1.238 175.101 176.300 0.065 0.000 1.138 54 D CA 0.894 54.907 54.000 0.022 0.000 0.877 54 D CB 0.528 41.431 40.800 0.171 0.000 1.187 54 D HN 0.498 nan 8.370 nan 0.000 0.451 55 W N 5.486 126.554 121.300 -0.387 0.000 1.660 55 W HA 0.048 4.704 4.660 -0.005 0.000 0.312 55 W C -1.138 175.305 176.519 -0.126 0.000 0.987 55 W CA -0.450 56.774 57.345 -0.202 0.000 1.268 55 W CB 0.258 29.672 29.460 -0.076 0.000 1.360 55 W HN 0.442 nan 8.180 nan 0.000 0.352 56 H N 2.893 121.849 119.070 -0.190 0.000 2.467 56 H HA 0.378 4.920 4.556 -0.024 0.000 0.331 56 H C -1.901 173.290 175.328 -0.229 0.000 1.120 56 H CA -1.816 54.068 56.048 -0.274 0.000 1.270 56 H CB 1.393 30.957 29.762 -0.331 0.000 1.466 56 H HN 0.037 nan 8.280 nan 0.000 0.504 57 P HA 0.005 nan 4.420 nan 0.000 0.276 57 P C 0.352 177.654 177.300 0.004 0.000 1.261 57 P CA -0.405 62.667 63.100 -0.047 0.000 0.800 57 P CB 1.319 33.001 31.700 -0.029 0.000 1.066 58 D N 0.693 121.106 120.400 0.022 0.000 2.219 58 D HA -0.169 4.460 4.640 -0.019 0.000 0.205 58 D C 0.768 177.134 176.300 0.109 0.000 0.970 58 D CA 1.246 55.320 54.000 0.122 0.000 0.851 58 D CB -1.182 39.644 40.800 0.044 0.000 0.943 58 D HN 0.346 nan 8.370 nan 0.000 0.488 59 N N 0.152 118.838 118.700 -0.024 0.000 2.346 59 N HA -0.117 4.612 4.740 -0.019 0.000 0.225 59 N C 0.066 175.434 175.510 -0.237 0.000 1.144 59 N CA -0.367 52.627 53.050 -0.094 0.000 0.837 59 N CB -1.059 37.370 38.487 -0.097 0.000 1.069 59 N HN 0.301 nan 8.380 nan 0.000 0.487 60 H N 0.810 119.591 119.070 -0.483 0.000 2.928 60 H HA 0.035 4.577 4.556 -0.024 0.000 0.338 60 H C 1.075 176.059 175.328 -0.573 0.000 1.047 60 H CA 0.181 55.817 56.048 -0.688 0.000 1.435 60 H CB 1.353 30.401 29.762 -1.189 0.000 1.428 60 H HN 0.139 nan 8.280 nan 0.000 0.590 61 I N 3.474 123.519 120.570 -0.874 0.000 2.567 61 I HA -0.259 3.899 4.170 -0.019 0.000 0.257 61 I C 2.032 178.118 176.117 -0.050 0.000 1.184 61 I CA 1.415 62.515 61.300 -0.333 0.000 1.451 61 I CB 0.003 37.881 38.000 -0.203 0.000 1.089 61 I HN 0.566 nan 8.210 nan 0.000 0.441 62 S N -0.035 115.607 115.700 -0.098 0.000 2.561 62 S HA 0.048 4.507 4.470 -0.019 0.000 0.225 62 S C 0.533 175.402 174.600 0.448 0.000 0.977 62 S CA -0.246 58.120 58.200 0.277 0.000 0.926 62 S CB -0.467 63.022 63.200 0.481 0.000 0.769 62 S HN 0.161 nan 8.310 nan 0.000 0.533 63 F N 2.142 122.223 119.950 0.218 0.000 2.438 63 F HA 0.671 5.181 4.527 -0.027 0.000 0.356 63 F C 1.556 177.455 175.800 0.166 0.000 1.099 63 F CA -1.831 56.269 58.000 0.165 0.000 1.185 63 F CB 0.221 39.255 39.000 0.057 0.000 1.115 63 F HN 0.144 nan 8.300 nan 0.000 0.526 64 A N 3.513 126.507 122.820 0.289 0.000 1.948 64 A HA -0.125 4.184 4.320 -0.019 0.000 0.220 64 A C 2.274 179.955 177.584 0.162 0.000 1.177 64 A CA 1.903 54.043 52.037 0.172 0.000 0.636 64 A CB -0.965 18.049 19.000 0.023 0.000 0.815 64 A HN 0.810 nan 8.150 nan 0.000 0.449 65 A N -0.125 122.775 122.820 0.134 0.000 2.076 65 A HA -0.147 4.161 4.320 -0.019 0.000 0.220 65 A C 1.508 179.118 177.584 0.043 0.000 1.160 65 A CA 1.523 53.602 52.037 0.071 0.000 0.653 65 A CB -0.446 18.581 19.000 0.044 0.000 0.801 65 A HN 0.539 nan 8.150 nan 0.000 0.455 66 N N 0.262 118.977 118.700 0.025 0.000 2.313 66 N HA 0.044 4.773 4.740 -0.019 0.000 0.207 66 N C -0.684 174.545 175.510 -0.468 0.000 1.141 66 N CA 0.264 53.204 53.050 -0.184 0.000 0.830 66 N CB 0.073 38.423 38.487 -0.228 0.000 1.008 66 N HN 0.563 nan 8.380 nan 0.000 0.481 67 H N 0.003 119.080 119.070 0.013 0.000 2.761 67 H HA 0.258 4.804 4.556 -0.016 0.000 0.263 67 H C -2.487 172.837 175.328 -0.006 0.000 1.292 67 H CA -1.568 54.476 56.048 -0.006 0.000 1.540 67 H CB 1.152 30.904 29.762 -0.017 0.000 1.569 67 H HN -0.090 nan 8.280 nan 0.000 0.510 68 P HA -0.071 nan 4.420 nan 0.000 0.261 68 P C 1.233 178.557 177.300 0.041 0.000 1.165 68 P CA 1.592 64.713 63.100 0.035 0.000 0.759 68 P CB 0.464 32.173 31.700 0.014 0.000 0.772 69 G N 1.309 110.127 108.800 0.030 0.000 2.179 69 G HA2 -0.215 3.733 3.960 -0.019 0.000 0.260 69 G HA3 -0.215 3.733 3.960 -0.019 0.000 0.260 69 G C 0.112 175.024 174.900 0.020 0.000 0.977 69 G CA -0.041 45.072 45.100 0.021 0.000 0.641 69 G HN 0.514 nan 8.290 nan 0.000 0.533 70 K N 0.341 120.761 120.400 0.033 0.000 2.118 70 K HA 0.641 4.950 4.320 -0.019 0.000 0.254 70 K C 0.080 176.686 176.600 0.009 0.000 0.961 70 K CA -0.540 55.756 56.287 0.014 0.000 0.876 70 K CB 1.280 33.786 32.500 0.010 0.000 1.077 70 K HN 0.244 nan 8.250 nan 0.000 0.440 71 Q N 1.066 120.858 119.800 -0.013 0.000 2.306 71 Q HA 0.418 4.746 4.340 -0.019 0.000 0.265 71 Q C -2.371 173.580 176.000 -0.081 0.000 1.022 71 Q CA -2.300 53.492 55.803 -0.019 0.000 0.853 71 Q CB 1.218 29.960 28.738 0.007 0.000 1.327 71 Q HN 0.227 nan 8.270 nan 0.000 0.449 72 P HA -0.071 nan 4.420 nan 0.000 0.263 72 P C -0.548 176.516 177.300 -0.394 0.000 1.175 72 P CA 0.471 63.322 63.100 -0.415 0.000 0.761 72 P CB 0.101 31.518 31.700 -0.472 0.000 0.794 73 F N -1.638 118.192 119.950 -0.200 0.000 2.656 73 F HA -0.231 4.286 4.527 -0.016 0.000 0.381 73 F C 0.978 176.653 175.800 -0.209 0.000 0.603 73 F CA 1.128 58.964 58.000 -0.273 0.000 1.335 73 F CB -2.124 36.791 39.000 -0.142 0.000 1.836 73 F HN 0.361 nan 8.300 nan 0.000 0.290 74 E N 0.984 121.135 120.200 -0.082 0.000 2.314 74 E HA 0.575 4.914 4.350 -0.019 0.000 0.262 74 E C -0.225 176.299 176.600 -0.128 0.000 1.093 74 E CA -0.261 56.098 56.400 -0.069 0.000 0.908 74 E CB 1.539 31.212 29.700 -0.046 0.000 1.091 74 E HN 0.117 nan 8.360 nan 0.000 0.425 75 T N 2.412 116.914 114.554 -0.087 0.000 2.855 75 T HA 0.496 4.835 4.350 -0.019 0.000 0.281 75 T C -0.075 174.564 174.700 -0.101 0.000 1.007 75 T CA -0.664 61.384 62.100 -0.085 0.000 1.009 75 T CB 0.515 69.367 68.868 -0.026 0.000 0.983 75 T HN 0.515 nan 8.240 nan 0.000 0.455 76 I N -1.023 119.464 120.570 -0.137 0.000 3.002 76 I HA 0.729 4.888 4.170 -0.019 0.000 0.310 76 I C -0.608 175.421 176.117 -0.148 0.000 1.087 76 I CA -1.169 60.035 61.300 -0.160 0.000 1.017 76 I CB 2.013 39.855 38.000 -0.264 0.000 1.226 76 I HN 0.241 nan 8.210 nan 0.000 0.443 77 E N 3.451 123.567 120.200 -0.139 0.000 2.146 77 E HA 0.561 4.900 4.350 -0.019 0.000 0.282 77 E C -0.928 175.555 176.600 -0.195 0.000 0.989 77 E CA -0.413 55.905 56.400 -0.137 0.000 0.799 77 E CB 2.013 31.659 29.700 -0.091 0.000 1.088 77 E HN 0.519 nan 8.360 nan 0.000 0.397 78 L N 1.651 122.700 121.223 -0.289 0.000 2.299 78 L HA 0.288 4.617 4.340 -0.019 0.000 0.268 78 L C 1.215 177.873 176.870 -0.355 0.000 1.012 78 L CA -0.934 53.663 54.840 -0.405 0.000 0.816 78 L CB 0.740 42.345 42.059 -0.756 0.000 1.355 78 L HN 0.310 nan 8.230 nan 0.000 0.457 79 D N -0.219 119.988 120.400 -0.322 0.000 2.133 79 D HA -0.230 4.399 4.640 -0.019 0.000 0.195 79 D C 1.471 177.727 176.300 -0.074 0.000 0.997 79 D CA 2.006 55.913 54.000 -0.156 0.000 0.840 79 D CB -0.175 40.576 40.800 -0.081 0.000 0.947 79 D HN 0.591 nan 8.370 nan 0.000 0.452 80 Y N -1.093 119.193 120.300 -0.025 0.000 2.490 80 Y HA 0.484 5.021 4.550 -0.021 0.000 0.281 80 Y C 1.150 177.070 175.900 0.034 0.000 1.174 80 Y CA -0.050 58.049 58.100 -0.002 0.000 1.295 80 Y CB -0.114 38.309 38.460 -0.062 0.000 1.062 80 Y HN 0.025 nan 8.280 nan 0.000 0.522 81 G N -0.304 108.497 108.800 0.002 0.000 2.306 81 G HA2 -0.067 3.882 3.960 -0.019 0.000 0.262 81 G HA3 -0.067 3.882 3.960 -0.019 0.000 0.262 81 G C -1.043 173.842 174.900 -0.026 0.000 1.263 81 G CA -0.630 44.500 45.100 0.049 0.000 1.088 81 G HN 0.244 nan 8.290 nan 0.000 0.489 82 S N 0.155 115.884 115.700 0.049 0.000 2.562 82 S HA 0.515 4.974 4.470 -0.019 0.000 0.281 82 S C 0.095 174.742 174.600 0.078 0.000 1.333 82 S CA 0.471 58.690 58.200 0.033 0.000 1.052 82 S CB 1.488 64.729 63.200 0.068 0.000 0.884 82 S HN 0.854 nan 8.310 nan 0.000 0.506 83 Q N 2.378 122.193 119.800 0.025 0.000 2.294 83 Q HA 0.407 4.736 4.340 -0.019 0.000 0.264 83 Q C -1.365 174.649 176.000 0.024 0.000 0.992 83 Q CA -0.470 55.379 55.803 0.077 0.000 0.747 83 Q CB 1.048 29.784 28.738 -0.004 0.000 1.262 83 Q HN 0.439 nan 8.270 nan 0.000 0.452 84 V N 5.263 125.232 119.914 0.091 0.000 2.655 84 V HA 0.136 4.245 4.120 -0.019 0.000 0.300 84 V C 0.335 176.208 176.094 -0.368 0.000 1.044 84 V CA 0.073 62.265 62.300 -0.180 0.000 1.095 84 V CB 0.190 31.818 31.823 -0.325 0.000 0.952 84 V HN 0.731 nan 8.190 nan 0.000 0.485 85 L N 4.356 125.300 121.223 -0.465 0.000 2.325 85 L HA 0.527 4.856 4.340 -0.019 0.000 0.279 85 L C -0.573 175.930 176.870 -0.611 0.000 1.054 85 L CA -0.226 54.409 54.840 -0.341 0.000 0.804 85 L CB 1.271 43.236 42.059 -0.157 0.000 1.200 85 L HN 0.622 nan 8.230 nan 0.000 0.436 86 W N 1.724 123.032 121.300 0.014 0.000 2.820 86 W HA 0.493 5.141 4.660 -0.020 0.000 0.350 86 W C -2.261 174.197 176.519 -0.103 0.000 1.116 86 W CA -1.993 55.280 57.345 -0.121 0.000 1.146 86 W CB 0.549 30.109 29.460 0.167 0.000 1.433 86 W HN 0.189 nan 8.180 nan 0.000 0.561 87 P HA -0.067 nan 4.420 nan 0.000 0.267 87 P C -0.472 176.809 177.300 -0.031 0.000 1.195 87 P CA 0.068 63.173 63.100 0.009 0.000 0.773 87 P CB 0.468 32.194 31.700 0.044 0.000 0.837 88 K N 3.039 123.224 120.400 -0.357 0.000 2.489 88 K HA 0.072 4.380 4.320 -0.019 0.000 0.278 88 K C 0.486 176.796 176.600 -0.484 0.000 1.000 88 K CA 0.560 56.273 56.287 -0.956 0.000 1.012 88 K CB -0.138 31.947 32.500 -0.692 0.000 0.903 88 K HN 0.768 nan 8.250 nan 0.000 0.485 89 H N -1.363 117.354 119.070 -0.589 0.000 3.064 89 H HA 0.137 4.686 4.556 -0.013 0.000 0.352 89 H C -0.325 174.951 175.328 -0.086 0.000 1.260 89 H CA -0.994 54.905 56.048 -0.248 0.000 1.160 89 H CB 0.655 30.304 29.762 -0.188 0.000 1.879 89 H HN 0.731 nan 8.280 nan 0.000 0.544 90 C N 1.758 120.963 119.300 -0.157 0.000 4.114 90 C HA -0.187 4.261 4.460 -0.019 0.000 0.300 90 C C 1.067 175.945 174.990 -0.187 0.000 1.423 90 C CA 0.297 59.208 59.018 -0.179 0.000 2.034 90 C CB -3.274 24.384 27.740 -0.138 0.000 1.299 90 C HN 0.560 nan 8.230 nan 0.000 0.727 91 I N 0.790 121.249 120.570 -0.184 0.000 2.648 91 I HA 0.045 4.203 4.170 -0.019 0.000 0.284 91 I C 1.147 176.972 176.117 -0.486 0.000 1.153 91 I CA 0.460 61.633 61.300 -0.211 0.000 1.426 91 I CB 0.489 38.420 38.000 -0.115 0.000 1.381 91 I HN 0.402 nan 8.210 nan 0.000 0.571 92 Q N 4.644 123.987 119.800 -0.762 0.000 2.269 92 Q HA 0.067 4.396 4.340 -0.019 0.000 0.300 92 Q C 1.178 176.706 176.000 -0.788 0.000 1.070 92 Q CA 0.968 55.925 55.803 -1.411 0.000 0.957 92 Q CB 0.225 28.269 28.738 -1.157 0.000 1.131 92 Q HN 1.037 nan 8.270 nan 0.000 0.377 93 G N 1.937 110.307 108.800 -0.718 0.000 2.199 93 G HA2 -0.316 3.632 3.960 -0.019 0.000 0.254 93 G HA3 -0.316 3.632 3.960 -0.019 0.000 0.254 93 G C 0.347 175.167 174.900 -0.133 0.000 0.982 93 G CA 0.322 45.293 45.100 -0.214 0.000 0.632 93 G HN 0.746 nan 8.290 nan 0.000 0.529 94 T N -3.281 111.162 114.554 -0.185 0.000 2.874 94 T HA 0.546 4.885 4.350 -0.019 0.000 0.281 94 T C 1.100 175.775 174.700 -0.041 0.000 0.994 94 T CA 0.611 62.657 62.100 -0.091 0.000 1.015 94 T CB 1.641 70.442 68.868 -0.112 0.000 1.028 94 T HN 0.429 nan 8.240 nan 0.000 0.523 95 H N 0.214 119.239 119.070 -0.075 0.000 2.390 95 H HA -0.124 4.419 4.556 -0.021 0.000 0.298 95 H C 1.756 177.038 175.328 -0.076 0.000 1.106 95 H CA 2.491 58.502 56.048 -0.061 0.000 1.297 95 H CB -0.436 29.293 29.762 -0.055 0.000 1.375 95 H HN 0.849 nan 8.280 nan 0.000 0.509 96 D N -0.529 119.814 120.400 -0.095 0.000 2.149 96 D HA -0.109 4.520 4.640 -0.019 0.000 0.198 96 D C 2.034 178.200 176.300 -0.224 0.000 0.990 96 D CA 1.351 55.256 54.000 -0.158 0.000 0.839 96 D CB -0.361 40.364 40.800 -0.125 0.000 0.948 96 D HN 0.542 nan 8.370 nan 0.000 0.460 97 A N -0.126 122.582 122.820 -0.187 0.000 2.119 97 A HA 0.027 4.336 4.320 -0.019 0.000 0.216 97 A C 0.942 178.445 177.584 -0.135 0.000 1.152 97 A CA 0.250 52.208 52.037 -0.131 0.000 0.708 97 A CB -0.207 18.727 19.000 -0.110 0.000 0.805 97 A HN 0.220 nan 8.150 nan 0.000 0.460 98 E N -0.747 119.334 120.200 -0.198 0.000 2.408 98 E HA 0.281 4.620 4.350 -0.019 0.000 0.259 98 E C -0.917 175.526 176.600 -0.260 0.000 1.110 98 E CA -0.539 55.723 56.400 -0.231 0.000 0.929 98 E CB 0.291 29.875 29.700 -0.194 0.000 0.971 98 E HN 0.401 nan 8.360 nan 0.000 0.438 99 F N 1.133 121.071 119.950 -0.020 0.000 2.545 99 F HA -0.042 4.477 4.527 -0.014 0.000 0.348 99 F C 1.330 177.134 175.800 0.008 0.000 1.163 99 F CA 0.278 58.283 58.000 0.009 0.000 1.331 99 F CB 0.134 39.139 39.000 0.010 0.000 1.138 99 F HN 0.394 nan 8.300 nan 0.000 0.602 100 H N 4.651 123.830 119.070 0.181 0.000 2.848 100 H HA 0.049 4.594 4.556 -0.019 0.000 0.341 100 H C -1.653 173.728 175.328 0.089 0.000 1.060 100 H CA -1.344 54.757 56.048 0.088 0.000 1.444 100 H CB 1.400 31.214 29.762 0.086 0.000 1.446 100 H HN 0.250 nan 8.280 nan 0.000 0.583 101 P HA -0.122 nan 4.420 nan 0.000 0.219 101 P C 0.678 178.037 177.300 0.099 0.000 1.146 101 P CA 1.081 64.166 63.100 -0.026 0.000 0.808 101 P CB 0.379 32.015 31.700 -0.107 0.000 0.779 102 D N -1.230 119.350 120.400 0.300 0.000 2.317 102 D HA -0.008 4.621 4.640 -0.019 0.000 0.211 102 D C 0.754 177.145 176.300 0.152 0.000 0.966 102 D CA 0.223 54.374 54.000 0.252 0.000 0.876 102 D CB -0.499 40.484 40.800 0.305 0.000 0.927 102 D HN 0.111 nan 8.370 nan 0.000 0.519 103 L N 1.380 122.702 121.223 0.165 0.000 2.455 103 L HA 0.151 4.479 4.340 -0.019 0.000 0.272 103 L C -0.195 176.677 176.870 0.003 0.000 1.174 103 L CA 0.279 55.150 54.840 0.053 0.000 0.869 103 L CB 0.312 42.390 42.059 0.032 0.000 1.130 103 L HN -0.215 nan 8.230 nan 0.000 0.474 104 N N 5.541 124.226 118.700 -0.024 0.000 2.707 104 N HA 0.342 5.070 4.740 -0.019 0.000 0.249 104 N C -1.470 174.008 175.510 -0.053 0.000 1.299 104 N CA -0.236 52.795 53.050 -0.032 0.000 0.769 104 N CB 0.233 38.716 38.487 -0.006 0.000 1.236 104 N HN 0.543 nan 8.380 nan 0.000 0.524 105 I N 3.574 124.089 120.570 -0.092 0.000 2.782 105 I HA 0.308 4.466 4.170 -0.019 0.000 0.279 105 I C -1.354 174.708 176.117 -0.093 0.000 1.247 105 I CA -1.390 59.854 61.300 -0.092 0.000 1.062 105 I CB 1.710 39.636 38.000 -0.123 0.000 1.421 105 I HN 0.230 nan 8.210 nan 0.000 0.558 106 P HA -0.152 nan 4.420 nan 0.000 0.220 106 P C 1.367 178.640 177.300 -0.045 0.000 1.148 106 P CA 1.402 64.472 63.100 -0.051 0.000 0.803 106 P CB -0.110 31.571 31.700 -0.031 0.000 0.782 107 T N -3.098 111.434 114.554 -0.037 0.000 3.160 107 T HA 0.315 4.653 4.350 -0.019 0.000 0.257 107 T C 1.019 175.699 174.700 -0.033 0.000 1.147 107 T CA -0.026 62.059 62.100 -0.025 0.000 1.064 107 T CB -0.727 68.136 68.868 -0.007 0.000 0.949 107 T HN 0.143 nan 8.240 nan 0.000 0.526 108 A N 1.204 123.985 122.820 -0.065 0.000 2.540 108 A HA 0.276 4.585 4.320 -0.019 0.000 0.239 108 A C 1.032 178.582 177.584 -0.057 0.000 1.061 108 A CA -0.272 51.715 52.037 -0.084 0.000 0.758 108 A CB 0.152 19.062 19.000 -0.150 0.000 0.991 108 A HN 0.573 nan 8.150 nan 0.000 0.502 109 Q N 0.036 119.815 119.800 -0.034 0.000 2.317 109 Q HA 0.414 4.743 4.340 -0.019 0.000 0.220 109 Q C -0.764 175.232 176.000 -0.008 0.000 0.873 109 Q CA 0.144 55.950 55.803 0.006 0.000 0.936 109 Q CB 0.677 29.453 28.738 0.063 0.000 1.105 109 Q HN 0.601 nan 8.270 nan 0.000 0.520 110 L N 0.236 121.414 121.223 -0.075 0.000 2.505 110 L HA 0.507 4.836 4.340 -0.019 0.000 0.259 110 L C -1.967 174.802 176.870 -0.167 0.000 0.952 110 L CA -0.535 54.205 54.840 -0.165 0.000 0.840 110 L CB 2.142 43.995 42.059 -0.344 0.000 1.358 110 L HN -0.067 nan 8.230 nan 0.000 0.409 111 I N 5.166 125.640 120.570 -0.161 0.000 2.447 111 I HA 0.484 4.643 4.170 -0.019 0.000 0.287 111 I C -0.765 175.240 176.117 -0.187 0.000 1.023 111 I CA -0.320 60.907 61.300 -0.122 0.000 1.083 111 I CB 1.923 39.903 38.000 -0.034 0.000 1.245 111 I HN 0.485 nan 8.210 nan 0.000 0.434 112 I N 6.682 127.139 120.570 -0.188 0.000 2.354 112 I HA 0.460 4.619 4.170 -0.019 0.000 0.292 112 I C -0.294 175.727 176.117 -0.160 0.000 0.989 112 I CA -0.425 60.758 61.300 -0.194 0.000 1.188 112 I CB 0.536 38.405 38.000 -0.219 0.000 1.342 112 I HN 0.573 nan 8.210 nan 0.000 0.457 113 R N 7.136 127.530 120.500 -0.176 0.000 2.486 113 R HA 0.531 4.860 4.340 -0.019 0.000 0.286 113 R C -0.935 175.472 176.300 0.178 0.000 0.999 113 R CA -0.737 55.290 56.100 -0.122 0.000 0.993 113 R CB 1.529 31.554 30.300 -0.459 0.000 1.084 113 R HN 0.548 nan 8.270 nan 0.000 0.487 114 K N -0.663 119.830 120.400 0.155 0.000 2.512 114 K HA 0.567 4.876 4.320 -0.019 0.000 0.263 114 K C 0.030 176.587 176.600 -0.072 0.000 0.966 114 K CA -0.627 55.664 56.287 0.007 0.000 0.851 114 K CB 2.016 34.486 32.500 -0.051 0.000 1.395 114 K HN 0.572 nan 8.250 nan 0.000 0.440 115 G N 1.176 109.810 108.800 -0.276 0.000 2.132 115 G HA2 -0.284 3.664 3.960 -0.019 0.000 0.234 115 G HA3 -0.284 3.664 3.960 -0.019 0.000 0.234 115 G C 0.083 174.943 174.900 -0.066 0.000 0.989 115 G CA 0.446 45.458 45.100 -0.148 0.000 0.676 115 G HN 0.708 nan 8.290 nan 0.000 0.522 116 F N -0.440 119.491 119.950 -0.031 0.000 2.743 116 F HA 0.424 4.939 4.527 -0.021 0.000 0.297 116 F C 1.012 176.788 175.800 -0.040 0.000 1.131 116 F CA -0.887 57.100 58.000 -0.021 0.000 1.426 116 F CB -0.520 38.491 39.000 0.018 0.000 1.116 116 F HN 0.307 nan 8.300 nan 0.000 0.583 117 H N 0.507 119.556 119.070 -0.034 0.000 2.767 117 H HA 0.469 5.013 4.556 -0.020 0.000 0.316 117 H C 1.346 176.682 175.328 0.013 0.000 1.059 117 H CA -0.081 55.982 56.048 0.026 0.000 1.461 117 H CB 1.619 31.344 29.762 -0.061 0.000 1.475 117 H HN 0.240 nan 8.280 nan 0.000 0.531 118 A N 3.243 126.052 122.820 -0.019 0.000 1.978 118 A HA -0.211 4.097 4.320 -0.019 0.000 0.220 118 A C 1.271 178.482 177.584 -0.621 0.000 1.170 118 A CA 1.383 53.208 52.037 -0.353 0.000 0.636 118 A CB -0.121 18.544 19.000 -0.559 0.000 0.810 118 A HN 0.781 nan 8.150 nan 0.000 0.448 119 H N -1.678 117.330 119.070 -0.104 0.000 2.586 119 H HA 0.409 4.957 4.556 -0.013 0.000 0.273 119 H C -0.439 174.878 175.328 -0.018 0.000 0.997 119 H CA 0.048 56.028 56.048 -0.113 0.000 1.177 119 H CB 0.200 29.931 29.762 -0.051 0.000 1.471 119 H HN 0.400 nan 8.280 nan 0.000 0.538 120 I N 0.981 121.585 120.570 0.057 0.000 2.500 120 I HA 0.104 4.263 4.170 -0.019 0.000 0.286 120 I C -0.237 175.931 176.117 0.085 0.000 1.063 120 I CA -0.899 60.441 61.300 0.066 0.000 1.062 120 I CB 2.425 40.402 38.000 -0.038 0.000 1.223 120 I HN -0.199 nan 8.210 nan 0.000 0.435 121 D N 2.845 123.277 120.400 0.055 0.000 2.363 121 D HA 0.255 4.884 4.640 -0.019 0.000 0.240 121 D C -0.112 176.070 176.300 -0.198 0.000 1.236 121 D CA 0.434 54.465 54.000 0.052 0.000 0.927 121 D CB 1.273 42.053 40.800 -0.033 0.000 1.150 121 D HN 0.473 nan 8.370 nan 0.000 0.458 122 S N 0.925 116.516 115.700 -0.183 0.000 2.680 122 S HA 0.116 4.575 4.470 -0.019 0.000 0.140 122 S C 0.153 174.731 174.600 -0.037 0.000 1.357 122 S CA -0.563 57.530 58.200 -0.178 0.000 1.201 122 S CB -0.651 62.452 63.200 -0.161 0.000 1.547 122 S HN 0.338 nan 8.310 nan 0.000 0.411 123 Y N 1.417 121.748 120.300 0.052 0.000 2.114 123 Y HA -0.030 4.508 4.550 -0.019 0.000 0.282 123 Y C 1.979 177.945 175.900 0.110 0.000 1.165 123 Y CA 1.210 59.375 58.100 0.108 0.000 1.148 123 Y CB -0.915 37.679 38.460 0.224 0.000 0.972 123 Y HN 0.561 nan 8.280 nan 0.000 0.504 124 S N 0.171 116.031 115.700 0.268 0.000 2.549 124 S HA 0.420 4.879 4.470 -0.019 0.000 0.279 124 S C 1.129 175.795 174.600 0.110 0.000 1.321 124 S CA -0.141 58.205 58.200 0.244 0.000 1.054 124 S CB 1.068 64.457 63.200 0.314 0.000 0.899 124 S HN 0.344 nan 8.310 nan 0.000 0.497 125 A N 4.122 126.964 122.820 0.036 0.000 2.238 125 A HA 0.288 4.596 4.320 -0.019 0.000 0.208 125 A C 0.928 178.366 177.584 -0.244 0.000 1.177 125 A CA 0.259 52.208 52.037 -0.146 0.000 0.804 125 A CB -0.472 18.359 19.000 -0.282 0.000 0.823 125 A HN 0.826 nan 8.150 nan 0.000 0.482 126 F N -2.067 117.910 119.950 0.044 0.000 2.500 126 F HA 0.497 5.013 4.527 -0.017 0.000 0.285 126 F C 0.572 176.406 175.800 0.058 0.000 1.088 126 F CA 0.395 58.432 58.000 0.062 0.000 1.432 126 F CB 0.347 39.404 39.000 0.095 0.000 1.131 126 F HN 0.182 nan 8.300 nan 0.000 0.582 127 M N -0.201 119.541 119.600 0.237 0.000 2.421 127 M HA 0.299 4.768 4.480 -0.019 0.000 0.287 127 M C -1.013 175.283 176.300 -0.007 0.000 1.183 127 M CA -0.398 54.969 55.300 0.112 0.000 0.916 127 M CB 1.747 34.426 32.600 0.132 0.000 1.701 127 M HN -0.083 nan 8.290 nan 0.000 0.470 128 E N 1.813 121.960 120.200 -0.089 0.000 2.369 128 E HA 0.432 4.771 4.350 -0.019 0.000 0.255 128 E C 0.542 176.900 176.600 -0.404 0.000 1.172 128 E CA 0.237 56.510 56.400 -0.213 0.000 0.932 128 E CB 0.723 30.309 29.700 -0.190 0.000 1.040 128 E HN 0.856 nan 8.360 nan 0.000 0.454 129 A N 1.744 124.202 122.820 -0.602 0.000 2.131 129 A HA -0.208 4.101 4.320 -0.019 0.000 0.220 129 A C 1.433 178.250 177.584 -1.277 0.000 1.158 129 A CA 1.973 53.433 52.037 -0.962 0.000 0.665 129 A CB -0.577 17.788 19.000 -1.058 0.000 0.795 129 A HN 0.644 nan 8.150 nan 0.000 0.460 130 D N -2.730 117.118 120.400 -0.920 0.000 2.349 130 D HA -0.105 4.524 4.640 -0.019 0.000 0.224 130 D C 0.518 176.653 176.300 -0.274 0.000 1.029 130 D CA 0.702 54.374 54.000 -0.547 0.000 0.879 130 D CB -0.624 40.013 40.800 -0.272 0.000 0.906 130 D HN 0.585 nan 8.370 nan 0.000 0.528 131 H N -1.345 117.631 119.070 -0.157 0.000 3.415 131 H HA -0.174 4.372 4.556 -0.017 0.000 0.213 131 H C 1.057 176.364 175.328 -0.035 0.000 1.091 131 H CA 1.574 57.575 56.048 -0.077 0.000 1.182 131 H CB -2.176 27.556 29.762 -0.049 0.000 1.160 131 H HN 0.569 nan 8.280 nan 0.000 0.319 132 T N -5.163 109.402 114.554 0.019 0.000 3.105 132 T HA 0.086 4.425 4.350 -0.019 0.000 0.257 132 T C 0.865 175.574 174.700 0.015 0.000 0.949 132 T CA 0.623 62.741 62.100 0.029 0.000 0.959 132 T CB 0.554 69.437 68.868 0.026 0.000 1.205 132 T HN 0.110 nan 8.240 nan 0.000 0.496 133 T N 4.124 118.667 114.554 -0.018 0.000 2.738 133 T HA 0.459 4.798 4.350 -0.019 0.000 0.293 133 T C -0.012 174.709 174.700 0.035 0.000 0.913 133 T CA 0.018 62.121 62.100 0.004 0.000 1.103 133 T CB 0.001 68.855 68.868 -0.023 0.000 0.880 133 T HN 0.328 nan 8.240 nan 0.000 0.526 134 M N 2.819 122.462 119.600 0.070 0.000 2.235 134 M HA 0.161 4.630 4.480 -0.019 0.000 0.351 134 M C 1.817 178.183 176.300 0.110 0.000 1.178 134 M CA -0.387 54.976 55.300 0.105 0.000 1.143 134 M CB 1.186 33.856 32.600 0.117 0.000 1.530 134 M HN 0.701 nan 8.290 nan 0.000 0.461 135 T N -2.317 112.304 114.554 0.112 0.000 3.081 135 T HA 0.238 4.577 4.350 -0.019 0.000 0.255 135 T C 1.276 176.035 174.700 0.099 0.000 1.113 135 T CA 0.637 62.790 62.100 0.088 0.000 1.082 135 T CB 0.062 68.950 68.868 0.033 0.000 0.939 135 T HN 1.025 nan 8.240 nan 0.000 0.506 136 G N 0.790 109.661 108.800 0.119 0.000 2.232 136 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.226 136 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.226 136 G C 0.568 175.550 174.900 0.137 0.000 0.996 136 G CA 0.262 45.434 45.100 0.120 0.000 0.626 136 G HN 0.489 nan 8.290 nan 0.000 0.509 137 L N 1.648 122.923 121.223 0.086 0.000 2.046 137 L HA 0.124 4.453 4.340 -0.019 0.000 0.208 137 L C 2.842 179.885 176.870 0.288 0.000 1.077 137 L CA 3.403 58.264 54.840 0.036 0.000 0.747 137 L CB -1.072 40.785 42.059 -0.338 0.000 0.896 137 L HN 0.317 nan 8.230 nan 0.000 0.432 138 T N -0.586 114.249 114.554 0.468 0.000 2.635 138 T HA -0.183 4.155 4.350 -0.019 0.000 0.267 138 T C 1.668 176.628 174.700 0.434 0.000 1.040 138 T CA 1.532 63.993 62.100 0.602 0.000 1.156 138 T CB -0.979 68.181 68.868 0.486 0.000 0.863 138 T HN 0.595 nan 8.240 nan 0.000 0.430 139 G N -0.381 108.599 108.800 0.299 0.000 2.408 139 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.217 139 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.217 139 G C 1.373 176.400 174.900 0.211 0.000 1.150 139 G CA 0.795 46.025 45.100 0.216 0.000 0.776 139 G HN 0.605 nan 8.290 nan 0.000 0.542 140 Y N 1.023 121.394 120.300 0.118 0.000 2.163 140 Y HA 0.008 4.548 4.550 -0.017 0.000 0.288 140 Y C 2.491 178.454 175.900 0.104 0.000 1.136 140 Y CA 1.396 59.544 58.100 0.079 0.000 1.147 140 Y CB -0.239 38.244 38.460 0.037 0.000 0.987 140 Y HN 0.093 nan 8.280 nan 0.000 0.509 141 L N 0.279 121.655 121.223 0.255 0.000 2.056 141 L HA -0.192 4.137 4.340 -0.019 0.000 0.207 141 L C 2.492 179.470 176.870 0.180 0.000 1.078 141 L CA 1.563 56.508 54.840 0.176 0.000 0.749 141 L CB -0.555 41.659 42.059 0.259 0.000 0.901 141 L HN 0.157 nan 8.230 nan 0.000 0.433 142 K N 0.069 120.631 120.400 0.268 0.000 2.063 142 K HA -0.260 4.049 4.320 -0.019 0.000 0.208 142 K C 2.011 178.649 176.600 0.062 0.000 1.048 142 K CA 1.682 58.069 56.287 0.167 0.000 0.928 142 K CB -0.169 32.406 32.500 0.126 0.000 0.713 142 K HN 0.316 nan 8.250 nan 0.000 0.442 143 E N 1.275 121.488 120.200 0.022 0.000 2.118 143 E HA -0.192 4.147 4.350 -0.019 0.000 0.195 143 E C 1.724 178.283 176.600 -0.069 0.000 0.992 143 E CA 1.135 57.518 56.400 -0.027 0.000 0.804 143 E CB 0.141 29.816 29.700 -0.042 0.000 0.741 143 E HN 0.185 nan 8.360 nan 0.000 0.458 144 R N -0.958 119.461 120.500 -0.135 0.000 2.323 144 R HA 0.037 4.365 4.340 -0.019 0.000 0.198 144 R C 1.089 177.367 176.300 -0.037 0.000 0.988 144 R CA 0.531 56.550 56.100 -0.135 0.000 1.041 144 R CB 0.234 30.376 30.300 -0.264 0.000 0.926 144 R HN 0.365 nan 8.270 nan 0.000 0.476 145 G N 1.190 109.995 108.800 0.009 0.000 2.137 145 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.237 145 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.237 145 G C 0.040 174.991 174.900 0.084 0.000 1.002 145 G CA -0.362 44.763 45.100 0.041 0.000 0.702 145 G HN 0.136 nan 8.290 nan 0.000 0.515 146 I N 1.714 122.362 120.570 0.129 0.000 2.342 146 I HA 0.322 4.481 4.170 -0.019 0.000 0.291 146 I C 0.701 177.015 176.117 0.328 0.000 1.010 146 I CA -0.057 61.362 61.300 0.199 0.000 1.308 146 I CB 1.403 39.513 38.000 0.183 0.000 1.400 146 I HN 0.315 nan 8.210 nan 0.000 0.488 147 D N 2.224 122.798 120.400 0.289 0.000 2.500 147 D HA 0.050 4.679 4.640 -0.019 0.000 0.217 147 D C 0.061 176.582 176.300 0.369 0.000 1.159 147 D CA 0.038 54.231 54.000 0.321 0.000 0.828 147 D CB 0.563 41.440 40.800 0.128 0.000 1.039 147 D HN 0.301 nan 8.370 nan 0.000 0.512 148 T N 0.214 114.957 114.554 0.315 0.000 2.881 148 T HA 0.585 4.923 4.350 -0.019 0.000 0.290 148 T C -0.918 173.913 174.700 0.219 0.000 1.000 148 T CA -0.594 61.648 62.100 0.237 0.000 0.978 148 T CB 2.588 71.582 68.868 0.210 0.000 0.997 148 T HN -0.150 nan 8.240 nan 0.000 0.443 149 V N 3.704 123.687 119.914 0.114 0.000 2.483 149 V HA 0.448 4.557 4.120 -0.019 0.000 0.297 149 V C -1.360 174.753 176.094 0.030 0.000 1.027 149 V CA -0.959 61.395 62.300 0.089 0.000 0.855 149 V CB 1.253 33.071 31.823 -0.009 0.000 0.995 149 V HN 0.865 nan 8.190 nan 0.000 0.424 150 Y N 3.186 123.503 120.300 0.028 0.000 2.330 150 Y HA 0.673 5.212 4.550 -0.019 0.000 0.336 150 Y C 0.104 175.974 175.900 -0.050 0.000 1.036 150 Y CA -0.919 57.196 58.100 0.025 0.000 1.125 150 Y CB 2.018 40.515 38.460 0.062 0.000 1.194 150 Y HN 0.362 nan 8.280 nan 0.000 0.469 151 V N 4.926 124.912 119.914 0.120 0.000 2.495 151 V HA 0.649 4.757 4.120 -0.019 0.000 0.298 151 V C -0.387 175.738 176.094 0.053 0.000 1.031 151 V CA -0.794 61.536 62.300 0.051 0.000 0.871 151 V CB 1.463 33.307 31.823 0.035 0.000 0.988 151 V HN 0.630 nan 8.190 nan 0.000 0.432 152 V N 1.559 121.481 119.914 0.014 0.000 3.141 152 V HA 1.158 5.266 4.120 -0.019 0.000 0.312 152 V C 0.182 176.273 176.094 -0.005 0.000 1.157 152 V CA 0.160 62.470 62.300 0.016 0.000 1.041 152 V CB 1.436 33.267 31.823 0.013 0.000 1.071 152 V HN 1.743 nan 8.190 nan 0.000 0.441 153 G N 0.749 109.548 108.800 -0.000 0.000 2.341 153 G HA2 0.114 4.063 3.960 -0.019 0.000 0.196 153 G HA3 0.114 4.063 3.960 -0.019 0.000 0.196 153 G C -1.355 173.527 174.900 -0.030 0.000 1.231 153 G CA -0.258 44.836 45.100 -0.009 0.000 1.155 153 G HN 1.415 nan 8.290 nan 0.000 0.529 154 I N 0.703 121.230 120.570 -0.072 0.000 2.692 154 I HA 0.636 4.795 4.170 -0.019 0.000 0.293 154 I C 0.320 176.264 176.117 -0.288 0.000 1.200 154 I CA -0.749 60.473 61.300 -0.129 0.000 1.036 154 I CB 2.210 40.158 38.000 -0.088 0.000 1.258 154 I HN 1.099 nan 8.210 nan 0.000 0.421 155 A N 3.289 125.932 122.820 -0.295 0.000 2.310 155 A HA 0.509 4.817 4.320 -0.019 0.000 0.299 155 A C 1.052 178.577 177.584 -0.098 0.000 1.147 155 A CA -0.305 51.647 52.037 -0.142 0.000 0.818 155 A CB 0.625 19.578 19.000 -0.078 0.000 1.096 155 A HN 0.853 nan 8.150 nan 0.000 0.495 156 T N 1.263 115.761 114.554 -0.094 0.000 2.680 156 T HA -0.209 4.130 4.350 -0.019 0.000 0.268 156 T C 1.031 175.529 174.700 -0.337 0.000 1.033 156 T CA 2.330 64.311 62.100 -0.199 0.000 1.152 156 T CB -0.353 68.419 68.868 -0.160 0.000 0.859 156 T HN 0.868 nan 8.240 nan 0.000 0.452 157 D N -0.632 119.614 120.400 -0.256 0.000 2.339 157 D HA 0.154 4.783 4.640 -0.019 0.000 0.217 157 D C 0.948 176.850 176.300 -0.665 0.000 1.050 157 D CA 0.137 53.867 54.000 -0.450 0.000 0.856 157 D CB -0.216 40.357 40.800 -0.378 0.000 0.922 157 D HN 0.409 nan 8.370 nan 0.000 0.518 158 F N -0.133 119.704 119.950 -0.188 0.000 2.083 158 F HA 0.153 4.669 4.527 -0.018 0.000 0.225 158 F C 2.189 177.975 175.800 -0.023 0.000 1.146 158 F CA -0.293 57.613 58.000 -0.157 0.000 1.267 158 F CB -0.469 38.253 39.000 -0.462 0.000 1.684 158 F HN -0.086 nan 8.300 nan 0.000 0.436 159 C N 0.473 119.818 119.300 0.074 0.000 2.440 159 C HA -0.035 4.414 4.460 -0.019 0.000 0.278 159 C C 2.706 177.727 174.990 0.052 0.000 1.295 159 C CA 0.573 59.658 59.018 0.111 0.000 1.738 159 C CB -0.739 26.987 27.740 -0.023 0.000 1.987 159 C HN 0.360 nan 8.230 nan 0.000 0.492 160 V N 1.450 121.333 119.914 -0.052 0.000 2.270 160 V HA -0.166 3.943 4.120 -0.019 0.000 0.245 160 V C 2.762 178.773 176.094 -0.138 0.000 1.043 160 V CA 2.206 64.455 62.300 -0.085 0.000 1.014 160 V CB -1.318 30.428 31.823 -0.130 0.000 0.645 160 V HN 0.560 nan 8.190 nan 0.000 0.447 161 A N -0.896 121.753 122.820 -0.285 0.000 1.883 161 A HA -0.270 4.039 4.320 -0.019 0.000 0.217 161 A C 1.961 179.291 177.584 -0.425 0.000 1.186 161 A CA 2.171 53.915 52.037 -0.488 0.000 0.624 161 A CB -0.975 17.574 19.000 -0.752 0.000 0.822 161 A HN 0.676 nan 8.150 nan 0.000 0.444 162 W N -0.038 121.248 121.300 -0.023 0.000 2.402 162 W HA -0.061 4.589 4.660 -0.018 0.000 0.286 162 W C 2.595 179.182 176.519 0.113 0.000 1.221 162 W CA 1.340 58.725 57.345 0.068 0.000 1.257 162 W CB -0.489 29.069 29.460 0.163 0.000 1.120 162 W HN 0.243 nan 8.180 nan 0.000 0.551 163 T N 0.210 114.946 114.554 0.303 0.000 2.708 163 T HA -0.219 4.120 4.350 -0.019 0.000 0.266 163 T C 2.000 176.865 174.700 0.276 0.000 1.037 163 T CA 1.830 64.133 62.100 0.337 0.000 1.146 163 T CB -0.730 68.260 68.868 0.204 0.000 0.865 163 T HN 0.193 nan 8.240 nan 0.000 0.435 164 A N 0.956 123.832 122.820 0.094 0.000 1.902 164 A HA 0.046 4.355 4.320 -0.019 0.000 0.217 164 A C 2.312 179.883 177.584 -0.022 0.000 1.181 164 A CA 1.171 53.217 52.037 0.016 0.000 0.623 164 A CB -0.808 18.151 19.000 -0.070 0.000 0.818 164 A HN 0.458 nan 8.150 nan 0.000 0.443 165 L N -0.664 120.531 121.223 -0.047 0.000 2.056 165 L HA -0.152 4.177 4.340 -0.019 0.000 0.207 165 L C 2.022 178.915 176.870 0.038 0.000 1.078 165 L CA 1.294 56.108 54.840 -0.044 0.000 0.749 165 L CB -0.486 41.489 42.059 -0.139 0.000 0.901 165 L HN 0.287 nan 8.230 nan 0.000 0.433 166 D N 0.007 120.475 120.400 0.113 0.000 2.178 166 D HA -0.128 4.501 4.640 -0.019 0.000 0.202 166 D C 2.206 178.342 176.300 -0.274 0.000 0.974 166 D CA 1.331 55.355 54.000 0.041 0.000 0.841 166 D CB 0.063 40.980 40.800 0.195 0.000 0.953 166 D HN 0.300 nan 8.370 nan 0.000 0.478 167 A N 0.605 123.168 122.820 -0.428 0.000 1.902 167 A HA -0.150 4.159 4.320 -0.019 0.000 0.217 167 A C 2.534 180.060 177.584 -0.096 0.000 1.181 167 A CA 1.249 52.954 52.037 -0.554 0.000 0.623 167 A CB -0.782 18.023 19.000 -0.326 0.000 0.818 167 A HN 0.142 nan 8.150 nan 0.000 0.443 168 V N 0.146 120.024 119.914 -0.060 0.000 2.332 168 V HA -0.305 3.804 4.120 -0.019 0.000 0.248 168 V C 2.411 178.480 176.094 -0.042 0.000 1.055 168 V CA 2.467 64.750 62.300 -0.028 0.000 1.038 168 V CB -0.692 31.116 31.823 -0.026 0.000 0.651 168 V HN 0.559 nan 8.190 nan 0.000 0.450 169 K N -0.546 119.829 120.400 -0.042 0.000 2.283 169 K HA -0.106 4.203 4.320 -0.019 0.000 0.202 169 K C 2.035 178.604 176.600 -0.051 0.000 1.048 169 K CA 0.749 57.020 56.287 -0.026 0.000 0.948 169 K CB -0.072 32.437 32.500 0.015 0.000 0.742 169 K HN 0.398 nan 8.250 nan 0.000 0.458 170 Q N -0.805 118.944 119.800 -0.085 0.000 2.403 170 Q HA 0.074 4.402 4.340 -0.019 0.000 0.203 170 Q C 0.995 176.825 176.000 -0.283 0.000 0.932 170 Q CA 0.785 56.520 55.803 -0.115 0.000 0.945 170 Q CB 1.340 30.053 28.738 -0.042 0.000 1.045 170 Q HN 0.524 nan 8.270 nan 0.000 0.511 171 G N 0.250 108.904 108.800 -0.243 0.000 2.184 171 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.206 171 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.206 171 G C -0.229 174.468 174.900 -0.339 0.000 0.995 171 G CA -0.550 44.372 45.100 -0.296 0.000 0.651 171 G HN 0.214 nan 8.290 nan 0.000 0.511 172 F N 2.082 121.987 119.950 -0.076 0.000 2.399 172 F HA 0.486 5.002 4.527 -0.019 0.000 0.342 172 F C 1.254 177.026 175.800 -0.047 0.000 1.106 172 F CA -0.413 57.561 58.000 -0.044 0.000 1.196 172 F CB 0.791 39.768 39.000 -0.039 0.000 1.163 172 F HN -0.106 nan 8.300 nan 0.000 0.547 173 K N 2.072 122.557 120.400 0.141 0.000 2.447 173 K HA 0.236 4.545 4.320 -0.019 0.000 0.281 173 K C -0.502 176.120 176.600 0.038 0.000 1.031 173 K CA 0.126 56.450 56.287 0.061 0.000 1.019 173 K CB 0.084 32.607 32.500 0.038 0.000 0.918 173 K HN 0.559 nan 8.250 nan 0.000 0.476 174 T N 4.069 118.614 114.554 -0.015 0.000 2.841 174 T HA 0.447 4.786 4.350 -0.019 0.000 0.285 174 T C -0.702 173.937 174.700 -0.102 0.000 0.991 174 T CA -0.838 61.232 62.100 -0.049 0.000 0.966 174 T CB 0.644 69.508 68.868 -0.007 0.000 0.962 174 T HN 0.226 nan 8.240 nan 0.000 0.438 175 L N 2.574 123.682 121.223 -0.191 0.000 2.354 175 L HA 0.807 5.136 4.340 -0.019 0.000 0.269 175 L C -0.465 176.396 176.870 -0.015 0.000 1.005 175 L CA -1.042 53.708 54.840 -0.148 0.000 0.819 175 L CB 1.779 43.627 42.059 -0.351 0.000 1.311 175 L HN 0.338 nan 8.230 nan 0.000 0.423 176 V N 2.976 122.944 119.914 0.090 0.000 2.495 176 V HA 0.453 4.562 4.120 -0.019 0.000 0.298 176 V C -0.044 176.185 176.094 0.225 0.000 1.031 176 V CA -0.422 61.974 62.300 0.161 0.000 0.871 176 V CB 1.953 33.886 31.823 0.184 0.000 0.988 176 V HN 0.540 nan 8.190 nan 0.000 0.432 177 I N 3.660 124.356 120.570 0.210 0.000 2.276 177 I HA 0.230 4.389 4.170 -0.019 0.000 0.290 177 I C 1.474 177.698 176.117 0.179 0.000 1.109 177 I CA 0.010 61.425 61.300 0.191 0.000 1.229 177 I CB 0.831 38.943 38.000 0.187 0.000 1.452 177 I HN 0.827 nan 8.210 nan 0.000 0.497 178 E N 4.485 124.795 120.200 0.183 0.000 2.070 178 E HA -0.283 4.056 4.350 -0.019 0.000 0.197 178 E C 1.327 178.013 176.600 0.143 0.000 1.004 178 E CA 2.132 58.657 56.400 0.208 0.000 0.805 178 E CB 0.218 29.918 29.700 -0.000 0.000 0.744 178 E HN 0.773 nan 8.360 nan 0.000 0.451 179 D N -0.436 120.012 120.400 0.080 0.000 2.363 179 D HA -0.055 4.574 4.640 -0.019 0.000 0.226 179 D C 0.780 177.116 176.300 0.060 0.000 1.020 179 D CA 0.749 54.785 54.000 0.059 0.000 0.892 179 D CB 0.314 41.134 40.800 0.033 0.000 0.900 179 D HN 0.202 nan 8.370 nan 0.000 0.531 180 A N -0.269 122.595 122.820 0.075 0.000 2.545 180 A HA 0.420 4.729 4.320 -0.019 0.000 0.277 180 A C 0.078 177.695 177.584 0.055 0.000 1.301 180 A CA -0.540 51.531 52.037 0.057 0.000 0.935 180 A CB -0.205 18.830 19.000 0.058 0.000 1.093 180 A HN 0.307 nan 8.150 nan 0.000 0.519 181 C N -0.820 118.524 119.300 0.074 0.000 2.889 181 C HA 0.845 5.293 4.460 -0.019 0.000 0.307 181 C C -0.281 174.747 174.990 0.063 0.000 1.251 181 C CA -0.862 58.195 59.018 0.064 0.000 1.593 181 C CB 1.998 29.795 27.740 0.095 0.000 2.104 181 C HN 0.525 nan 8.230 nan 0.000 0.476 182 K N 0.436 120.857 120.400 0.036 0.000 2.501 182 K HA 0.675 4.984 4.320 -0.019 0.000 0.252 182 K C -0.338 176.280 176.600 0.029 0.000 0.934 182 K CA 0.055 56.368 56.287 0.043 0.000 0.797 182 K CB 1.400 33.919 32.500 0.033 0.000 1.270 182 K HN 0.996 nan 8.250 nan 0.000 0.431 183 G N 2.579 111.411 108.800 0.053 0.000 2.491 183 G HA2 0.437 4.386 3.960 -0.019 0.000 0.327 183 G HA3 0.437 4.386 3.960 -0.019 0.000 0.327 183 G C 0.354 175.299 174.900 0.075 0.000 1.189 183 G CA -0.719 44.414 45.100 0.055 0.000 0.956 183 G HN 0.626 nan 8.290 nan 0.000 0.491 184 I N -1.024 119.620 120.570 0.123 0.000 2.927 184 I HA 0.108 4.267 4.170 -0.019 0.000 0.268 184 I C 0.476 176.671 176.117 0.131 0.000 1.153 184 I CA 0.162 61.540 61.300 0.131 0.000 1.459 184 I CB 0.064 38.172 38.000 0.180 0.000 1.149 184 I HN 0.427 nan 8.210 nan 0.000 0.443 185 D N 2.437 122.942 120.400 0.175 0.000 2.927 185 D HA -0.162 4.466 4.640 -0.019 0.000 0.236 185 D C -0.571 175.802 176.300 0.121 0.000 1.163 185 D CA 0.439 54.517 54.000 0.130 0.000 0.801 185 D CB -0.750 40.098 40.800 0.080 0.000 0.975 185 D HN 0.146 nan 8.370 nan 0.000 0.413 186 L N 2.122 123.467 121.223 0.204 0.000 2.260 186 L HA 0.324 4.653 4.340 -0.019 0.000 0.289 186 L C 1.154 178.099 176.870 0.125 0.000 1.057 186 L CA -0.594 54.336 54.840 0.149 0.000 0.811 186 L CB 0.469 42.662 42.059 0.224 0.000 1.184 186 L HN 0.312 nan 8.230 nan 0.000 0.429 187 N N 2.830 121.572 118.700 0.070 0.000 2.714 187 N HA -0.218 4.511 4.740 -0.019 0.000 0.252 187 N C 0.885 176.430 175.510 0.058 0.000 1.014 187 N CA 0.561 53.646 53.050 0.059 0.000 0.735 187 N CB -0.802 37.724 38.487 0.064 0.000 0.924 187 N HN 1.132 nan 8.380 nan 0.000 0.540 188 G N -1.559 107.273 108.800 0.054 0.000 2.143 188 G HA2 -0.365 3.584 3.960 -0.019 0.000 0.249 188 G HA3 -0.365 3.584 3.960 -0.019 0.000 0.249 188 G C 1.059 175.977 174.900 0.030 0.000 0.981 188 G CA 0.876 46.002 45.100 0.043 0.000 0.665 188 G HN 0.961 nan 8.290 nan 0.000 0.528 189 S N -0.853 114.869 115.700 0.036 0.000 2.402 189 S HA 0.081 4.540 4.470 -0.019 0.000 0.229 189 S C 2.224 176.763 174.600 -0.102 0.000 1.021 189 S CA 1.563 59.742 58.200 -0.036 0.000 0.974 189 S CB -0.081 63.107 63.200 -0.019 0.000 0.800 189 S HN 0.885 nan 8.310 nan 0.000 0.484 190 L N 2.138 123.345 121.223 -0.028 0.000 1.976 190 L HA 0.043 4.372 4.340 -0.019 0.000 0.209 190 L C 2.647 179.534 176.870 0.027 0.000 1.071 190 L CA 2.291 57.113 54.840 -0.030 0.000 0.746 190 L CB -1.137 40.961 42.059 0.064 0.000 0.890 190 L HN 0.283 nan 8.230 nan 0.000 0.432 191 E N -0.751 119.505 120.200 0.094 0.000 2.110 191 E HA -0.278 4.061 4.350 -0.019 0.000 0.193 191 E C 2.193 178.839 176.600 0.077 0.000 0.988 191 E CA 1.371 57.854 56.400 0.138 0.000 0.804 191 E CB -0.230 29.527 29.700 0.095 0.000 0.745 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 Q N -0.224 119.577 119.800 0.003 0.000 2.119 192 Q HA 0.044 4.372 4.340 -0.019 0.000 0.201 192 Q C 1.913 177.850 176.000 -0.104 0.000 0.972 192 Q CA 1.830 57.615 55.803 -0.030 0.000 0.847 192 Q CB -0.553 28.162 28.738 -0.038 0.000 0.903 192 Q HN 0.299 nan 8.270 nan 0.000 0.433 193 A N -0.895 121.795 122.820 -0.218 0.000 1.930 193 A HA -0.143 4.166 4.320 -0.019 0.000 0.217 193 A C 1.856 179.225 177.584 -0.358 0.000 1.175 193 A CA 1.206 53.001 52.037 -0.403 0.000 0.627 193 A CB -1.075 17.574 19.000 -0.584 0.000 0.815 193 A HN 0.631 nan 8.150 nan 0.000 0.443 194 W N 0.118 121.340 121.300 -0.130 0.000 2.381 194 W HA -0.151 4.499 4.660 -0.017 0.000 0.301 194 W C 2.750 179.215 176.519 -0.091 0.000 1.205 194 W CA 1.158 58.443 57.345 -0.101 0.000 1.285 194 W CB -0.115 29.303 29.460 -0.070 0.000 1.133 194 W HN 0.378 nan 8.180 nan 0.000 0.521 195 Q N -0.576 119.309 119.800 0.141 0.000 2.079 195 Q HA -0.144 4.184 4.340 -0.019 0.000 0.200 195 Q C 1.962 177.969 176.000 0.012 0.000 0.974 195 Q CA 1.996 57.841 55.803 0.069 0.000 0.840 195 Q CB -0.832 27.933 28.738 0.045 0.000 0.898 195 Q HN 0.275 nan 8.270 nan 0.000 0.430 196 T N 1.418 115.944 114.554 -0.047 0.000 2.777 196 T HA -0.100 4.239 4.350 -0.019 0.000 0.266 196 T C 1.951 176.594 174.700 -0.096 0.000 1.040 196 T CA 1.060 63.108 62.100 -0.087 0.000 1.141 196 T CB -0.130 68.643 68.868 -0.157 0.000 0.868 196 T HN 0.206 nan 8.240 nan 0.000 0.444 197 M N 0.933 120.460 119.600 -0.122 0.000 2.117 197 M HA -0.179 4.289 4.480 -0.019 0.000 0.262 197 M C 2.638 178.940 176.300 0.004 0.000 1.065 197 M CA 1.712 56.953 55.300 -0.098 0.000 1.114 197 M CB -0.442 32.080 32.600 -0.131 0.000 1.361 197 M HN 0.289 nan 8.290 nan 0.000 0.408 198 Q N 0.583 120.422 119.800 0.063 0.000 2.079 198 Q HA -0.213 4.116 4.340 -0.019 0.000 0.200 198 Q C 1.820 177.833 176.000 0.022 0.000 0.974 198 Q CA 1.626 57.467 55.803 0.062 0.000 0.840 198 Q CB -0.071 28.714 28.738 0.078 0.000 0.898 198 Q HN 0.519 nan 8.270 nan 0.000 0.430 199 Q N -0.476 119.330 119.800 0.009 0.000 2.135 199 Q HA -0.150 4.179 4.340 -0.019 0.000 0.204 199 Q C 1.620 177.616 176.000 -0.007 0.000 0.981 199 Q CA 1.309 57.112 55.803 -0.001 0.000 0.856 199 Q CB 0.142 28.877 28.738 -0.006 0.000 0.902 199 Q HN 0.428 nan 8.270 nan 0.000 0.425 200 Q N -1.037 118.753 119.800 -0.016 0.000 2.320 200 Q HA 0.111 4.440 4.340 -0.019 0.000 0.201 200 Q C 0.697 176.689 176.000 -0.015 0.000 0.910 200 Q CA 0.719 56.510 55.803 -0.019 0.000 0.946 200 Q CB 1.053 29.771 28.738 -0.034 0.000 1.062 200 Q HN 0.539 nan 8.270 nan 0.000 0.503 201 G N 0.547 109.343 108.800 -0.006 0.000 2.143 201 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.248 201 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.248 201 G C 0.238 175.136 174.900 -0.003 0.000 0.991 201 G CA 0.220 45.318 45.100 -0.003 0.000 0.689 201 G HN 0.246 nan 8.290 nan 0.000 0.522 202 V N 0.916 120.830 119.914 0.001 0.000 2.540 202 V HA 0.259 4.368 4.120 -0.019 0.000 0.297 202 V C 1.282 177.397 176.094 0.035 0.000 1.024 202 V CA -0.074 62.232 62.300 0.010 0.000 1.105 202 V CB 1.431 33.261 31.823 0.011 0.000 0.938 202 V HN 0.347 nan 8.190 nan 0.000 0.482 203 V N 6.369 126.291 119.914 0.012 0.000 2.455 203 V HA 0.240 4.349 4.120 -0.019 0.000 0.273 203 V C 0.658 176.789 176.094 0.062 0.000 1.045 203 V CA -0.401 61.910 62.300 0.019 0.000 0.976 203 V CB 0.553 32.367 31.823 -0.016 0.000 0.993 203 V HN 0.839 nan 8.190 nan 0.000 0.475 204 R N 5.997 126.534 120.500 0.062 0.000 2.220 204 R HA 0.543 4.872 4.340 -0.019 0.000 0.340 204 R C -0.343 175.951 176.300 -0.009 0.000 1.076 204 R CA -0.235 55.888 56.100 0.037 0.000 0.920 204 R CB 0.256 30.485 30.300 -0.117 0.000 1.062 204 R HN 0.879 nan 8.270 nan 0.000 0.469 205 I N -0.454 120.142 120.570 0.042 0.000 3.067 205 I HA 0.503 4.662 4.170 -0.019 0.000 0.312 205 I C -0.986 175.160 176.117 0.048 0.000 1.073 205 I CA -1.278 60.049 61.300 0.045 0.000 1.016 205 I CB 2.283 40.341 38.000 0.097 0.000 1.227 205 I HN 0.347 nan 8.210 nan 0.000 0.456 206 Q N 1.349 121.173 119.800 0.040 0.000 2.297 206 Q HA 0.330 4.659 4.340 -0.019 0.000 0.268 206 Q C 0.793 176.827 176.000 0.058 0.000 1.045 206 Q CA -0.287 55.537 55.803 0.035 0.000 0.861 206 Q CB 1.922 30.662 28.738 0.004 0.000 1.344 206 Q HN 0.902 nan 8.270 nan 0.000 0.452 207 S N -0.405 115.327 115.700 0.055 0.000 2.399 207 S HA -0.165 4.294 4.470 -0.019 0.000 0.231 207 S C 1.670 176.293 174.600 0.039 0.000 1.022 207 S CA 1.833 60.068 58.200 0.059 0.000 0.983 207 S CB -0.284 62.946 63.200 0.049 0.000 0.803 207 S HN 0.689 nan 8.310 nan 0.000 0.480 208 T N 1.431 116.001 114.554 0.026 0.000 2.929 208 T HA -0.092 4.246 4.350 -0.019 0.000 0.271 208 T C 1.195 175.904 174.700 0.015 0.000 1.085 208 T CA 1.499 63.608 62.100 0.014 0.000 1.125 208 T CB -0.765 68.107 68.868 0.007 0.000 0.874 208 T HN 0.388 nan 8.240 nan 0.000 0.494 209 D N 0.582 120.998 120.400 0.027 0.000 2.183 209 D HA -0.003 4.625 4.640 -0.019 0.000 0.203 209 D C 1.818 178.137 176.300 0.032 0.000 0.969 209 D CA 0.530 54.549 54.000 0.031 0.000 0.842 209 D CB -0.138 40.692 40.800 0.050 0.000 0.957 209 D HN 0.327 nan 8.370 nan 0.000 0.484 210 L N 0.248 121.492 121.223 0.035 0.000 2.202 210 L HA 0.185 4.514 4.340 -0.019 0.000 0.205 210 L C 0.880 177.725 176.870 -0.041 0.000 1.083 210 L CA 0.800 55.638 54.840 -0.004 0.000 0.790 210 L CB -0.374 41.690 42.059 0.009 0.000 0.942 210 L HN -0.108 nan 8.230 nan 0.000 0.452 211 L N 0.000 121.212 121.223 -0.018 0.000 2.949 211 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 211 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 211 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502