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 2op4_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTTSPGETVT LTcRSSVTTR NYANWVQEKP DHFFTGLIGD DATA SEQUENCE TNNRAPGVPA RFSGSLIGHK AALTITGAQT EDESVYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTLGQPK SSPSVTLFPP SSEELETNKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTQGME TTQPSKQSXN NKYMASSYLT LTAGAWERHS SYScQVTHEG DATA SEQUENCE XXHTVEKSLS RA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.931 176.000 -0.114 0.000 1.003 1 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 1 Q CB 0.000 28.682 28.738 -0.094 0.000 1.108 2 A N 0.829 123.561 122.820 -0.146 0.000 2.276 2 A HA 0.654 5.003 4.320 0.049 0.000 0.300 2 A C -0.163 177.413 177.584 -0.013 0.000 1.235 2 A CA -0.491 51.454 52.037 -0.153 0.000 0.867 2 A CB 0.968 19.720 19.000 -0.412 0.000 1.137 2 A HN 0.241 nan 8.150 nan 0.000 0.527 3 V N 4.309 124.227 119.914 0.007 0.000 2.383 3 V HA 0.233 4.382 4.120 0.049 0.000 0.275 3 V C 0.034 176.176 176.094 0.081 0.000 1.036 3 V CA -0.294 62.037 62.300 0.050 0.000 0.889 3 V CB 1.274 33.118 31.823 0.036 0.000 0.985 3 V HN 0.613 nan 8.190 nan 0.000 0.459 4 V N 5.358 125.338 119.914 0.110 0.000 2.394 4 V HA 0.539 4.688 4.120 0.049 0.000 0.282 4 V C 0.388 176.543 176.094 0.102 0.000 1.031 4 V CA -0.268 62.096 62.300 0.106 0.000 0.881 4 V CB 1.987 33.874 31.823 0.106 0.000 0.982 4 V HN 1.026 nan 8.190 nan 0.000 0.451 5 T N 2.711 117.316 114.554 0.084 0.000 2.841 5 T HA 0.736 5.116 4.350 0.049 0.000 0.283 5 T C -0.732 174.020 174.700 0.087 0.000 1.000 5 T CA -0.866 61.285 62.100 0.087 0.000 0.977 5 T CB 1.876 70.785 68.868 0.069 0.000 0.979 5 T HN 0.591 nan 8.240 nan 0.000 0.446 6 Q N 1.036 120.898 119.800 0.103 0.000 2.359 6 Q HA 0.456 4.825 4.340 0.049 0.000 0.275 6 Q C -0.800 175.254 176.000 0.090 0.000 1.082 6 Q CA -1.186 54.687 55.803 0.116 0.000 0.849 6 Q CB 1.729 30.557 28.738 0.150 0.000 1.377 6 Q HN 0.652 nan 8.270 nan 0.000 0.452 7 E N 0.702 120.953 120.200 0.086 0.000 2.558 7 E HA -0.098 4.282 4.350 0.049 0.000 0.255 7 E C 0.524 177.151 176.600 0.046 0.000 0.968 7 E CA 0.233 56.666 56.400 0.056 0.000 0.939 7 E CB 0.574 30.300 29.700 0.044 0.000 0.921 7 E HN 0.544 nan 8.360 nan 0.000 0.477 8 S N 2.331 118.050 115.700 0.031 0.000 2.359 8 S HA -0.160 4.340 4.470 0.049 0.000 0.223 8 S C 0.543 175.148 174.600 0.008 0.000 1.039 8 S CA 1.400 59.613 58.200 0.022 0.000 1.042 8 S CB 0.094 63.302 63.200 0.012 0.000 0.915 8 S HN 0.638 nan 8.310 nan 0.000 0.439 12 T N 0.159 114.680 114.554 -0.056 0.000 2.887 12 T HA 0.762 5.142 4.350 0.049 0.000 0.288 12 T C -0.866 173.808 174.700 -0.045 0.000 1.021 12 T CA -0.604 61.459 62.100 -0.061 0.000 1.000 12 T CB 2.177 70.993 68.868 -0.086 0.000 1.034 12 T HN 0.632 nan 8.240 nan 0.000 0.467 13 T N 0.798 115.333 114.554 -0.031 0.000 2.977 13 T HA 0.454 4.833 4.350 0.049 0.000 0.345 13 T C -1.019 173.680 174.700 -0.001 0.000 1.562 13 T CA -0.499 61.588 62.100 -0.023 0.000 1.090 13 T CB 1.277 70.122 68.868 -0.038 0.000 1.383 13 T HN 0.491 nan 8.240 nan 0.000 0.484 14 S N 3.645 119.345 115.700 0.001 0.000 2.632 14 S HA 0.583 5.082 4.470 0.049 0.000 0.271 14 S C -2.479 172.125 174.600 0.007 0.000 1.260 14 S CA -0.927 57.283 58.200 0.017 0.000 1.010 14 S CB 0.946 64.155 63.200 0.016 0.000 0.965 14 S HN 0.575 nan 8.310 nan 0.000 0.534 15 P HA 0.149 nan 4.420 nan 0.000 0.262 15 P C 0.876 178.171 177.300 -0.010 0.000 1.182 15 P CA 1.113 64.216 63.100 0.005 0.000 0.761 15 P CB 0.142 31.852 31.700 0.017 0.000 0.795 16 G N 1.850 110.634 108.800 -0.026 0.000 2.258 16 G HA2 -0.214 3.775 3.960 0.049 0.000 0.233 16 G HA3 -0.214 3.775 3.960 0.049 0.000 0.233 16 G C 0.175 175.049 174.900 -0.043 0.000 1.006 16 G CA -0.287 44.793 45.100 -0.033 0.000 0.620 16 G HN 0.545 nan 8.290 nan 0.000 0.511 17 E N 0.795 120.969 120.200 -0.043 0.000 2.369 17 E HA 0.489 4.869 4.350 0.049 0.000 0.255 17 E C -0.190 176.366 176.600 -0.073 0.000 1.172 17 E CA 0.299 56.669 56.400 -0.049 0.000 0.932 17 E CB 0.548 30.224 29.700 -0.040 0.000 1.040 17 E HN 0.195 nan 8.360 nan 0.000 0.454 18 T N 0.884 115.394 114.554 -0.074 0.000 2.824 18 T HA 0.468 4.848 4.350 0.049 0.000 0.280 18 T C -0.470 174.173 174.700 -0.096 0.000 0.995 18 T CA -0.636 61.407 62.100 -0.096 0.000 1.009 18 T CB 1.200 70.018 68.868 -0.084 0.000 0.955 18 T HN 0.118 nan 8.240 nan 0.000 0.452 19 V N 2.262 122.101 119.914 -0.126 0.000 2.925 19 V HA 0.623 4.772 4.120 0.049 0.000 0.311 19 V C -0.464 175.537 176.094 -0.154 0.000 1.104 19 V CA -0.908 61.318 62.300 -0.123 0.000 0.954 19 V CB 2.741 34.489 31.823 -0.125 0.000 1.022 19 V HN 1.015 nan 8.190 nan 0.000 0.427 20 T N 4.484 118.961 114.554 -0.129 0.000 2.815 20 T HA 0.636 5.016 4.350 0.049 0.000 0.289 20 T C -0.738 173.885 174.700 -0.130 0.000 1.000 20 T CA -0.392 61.622 62.100 -0.143 0.000 0.958 20 T CB 1.096 69.910 68.868 -0.090 0.000 0.944 20 T HN 0.235 nan 8.240 nan 0.000 0.442 21 L N 3.966 125.065 121.223 -0.206 0.000 2.326 21 L HA 0.565 4.935 4.340 0.049 0.000 0.278 21 L C 1.137 178.021 176.870 0.024 0.000 1.092 21 L CA -0.067 54.706 54.840 -0.111 0.000 0.810 21 L CB 0.964 42.903 42.059 -0.200 0.000 1.153 21 L HN 0.818 nan 8.230 nan 0.000 0.439 22 T N -1.172 113.483 114.554 0.168 0.000 2.942 22 T HA 0.612 4.991 4.350 0.049 0.000 0.289 22 T C -0.615 174.269 174.700 0.307 0.000 1.044 22 T CA -0.825 61.414 62.100 0.232 0.000 1.023 22 T CB 1.701 70.627 68.868 0.098 0.000 1.123 22 T HN 0.647 nan 8.240 nan 0.000 0.512 23 c N 2.769 121.508 118.600 0.231 0.000 2.660 23 c HA 0.658 5.258 4.570 0.049 0.000 0.336 23 c C -0.153 173.957 174.090 0.034 0.000 1.058 23 c CA -0.663 55.731 56.329 0.109 0.000 1.368 23 c CB -0.395 42.102 42.510 -0.021 0.000 1.884 23 c HN 1.107 nan 8.230 nan 0.000 0.454 24 R N 3.644 124.156 120.500 0.020 0.000 2.368 24 R HA 0.600 4.970 4.340 0.049 0.000 0.302 24 R C -0.213 176.105 176.300 0.029 0.000 1.002 24 R CA 0.098 56.188 56.100 -0.016 0.000 0.929 24 R CB 1.412 31.705 30.300 -0.012 0.000 1.073 24 R HN 0.757 nan 8.270 nan 0.000 0.464 25 S N 1.391 117.114 115.700 0.040 0.000 2.489 25 S HA 0.119 4.618 4.470 0.049 0.000 0.291 25 S C 0.266 174.905 174.600 0.065 0.000 1.151 25 S CA -0.668 57.588 58.200 0.095 0.000 1.082 25 S CB 1.260 64.556 63.200 0.161 0.000 1.019 25 S HN 0.674 nan 8.310 nan 0.000 0.492 26 S N 3.490 119.218 115.700 0.046 0.000 2.699 26 S HA 0.457 4.957 4.470 0.049 0.000 0.251 26 S C -0.378 174.205 174.600 -0.028 0.000 1.179 26 S CA -0.485 57.724 58.200 0.015 0.000 1.200 26 S CB -0.646 62.558 63.200 0.008 0.000 0.848 26 S HN 0.546 nan 8.310 nan 0.000 0.472 27 V N 1.652 121.609 119.914 0.072 0.000 2.737 27 V HA 0.476 4.625 4.120 0.049 0.000 0.298 27 V C 0.029 176.144 176.094 0.035 0.000 1.163 27 V CA -0.403 61.929 62.300 0.053 0.000 0.925 27 V CB 1.732 33.575 31.823 0.033 0.000 1.037 27 V HN 0.683 nan 8.190 nan 0.000 0.433 28 T N -0.552 114.009 114.554 0.012 0.000 2.919 28 T HA 0.389 4.769 4.350 0.049 0.000 0.282 28 T C 1.416 176.063 174.700 -0.088 0.000 1.020 28 T CA 0.205 62.294 62.100 -0.019 0.000 0.994 28 T CB 1.618 70.478 68.868 -0.013 0.000 1.180 28 T HN 0.810 nan 8.240 nan 0.000 0.566 29 T N -1.128 113.348 114.554 -0.129 0.000 2.881 29 T HA -0.102 4.278 4.350 0.049 0.000 0.270 29 T C 1.684 176.044 174.700 -0.566 0.000 1.068 29 T CA 0.629 62.572 62.100 -0.262 0.000 1.131 29 T CB -0.540 68.205 68.868 -0.205 0.000 0.871 29 T HN 0.626 nan 8.240 nan 0.000 0.479 30 R N 1.282 121.562 120.500 -0.367 0.000 2.377 30 R HA 0.057 4.427 4.340 0.049 0.000 0.207 30 R C 1.208 177.414 176.300 -0.156 0.000 1.075 30 R CA 1.093 56.999 56.100 -0.323 0.000 1.035 30 R CB -0.410 29.882 30.300 -0.012 0.000 0.857 30 R HN 0.581 nan 8.270 nan 0.000 0.475 31 N N -0.791 117.786 118.700 -0.204 0.000 2.325 31 N HA 0.009 4.779 4.740 0.049 0.000 0.182 31 N C -0.803 174.749 175.510 0.070 0.000 1.088 31 N CA -0.091 52.930 53.050 -0.048 0.000 0.879 31 N CB 0.271 38.690 38.487 -0.114 0.000 0.983 31 N HN 0.066 nan 8.380 nan 0.000 0.471 32 Y N -0.202 120.109 120.300 0.019 0.000 3.037 32 Y HA -0.291 4.287 4.550 0.048 0.000 0.204 32 Y C 0.390 176.381 175.900 0.151 0.000 1.275 32 Y CA -0.203 57.933 58.100 0.060 0.000 1.066 32 Y CB -2.448 36.015 38.460 0.005 0.000 1.305 32 Y HN 0.054 nan 8.280 nan 0.000 0.499 33 A N 1.302 124.216 122.820 0.157 0.000 2.537 33 A HA 0.147 4.496 4.320 0.049 0.000 0.260 33 A C 0.601 178.259 177.584 0.124 0.000 1.082 33 A CA -0.059 52.032 52.037 0.089 0.000 0.765 33 A CB 0.043 19.068 19.000 0.043 0.000 1.019 33 A HN 0.609 nan 8.150 nan 0.000 0.507 34 N N 1.321 120.051 118.700 0.050 0.000 2.487 34 N HA 0.435 5.204 4.740 0.049 0.000 0.292 34 N C -1.407 174.024 175.510 -0.132 0.000 1.108 34 N CA -0.019 53.041 53.050 0.017 0.000 0.956 34 N CB 1.155 39.578 38.487 -0.108 0.000 1.176 34 N HN 0.714 nan 8.380 nan 0.000 0.484 35 W N 1.077 122.442 121.300 0.109 0.000 2.656 35 W HA 0.523 5.213 4.660 0.050 0.000 0.327 35 W C -0.559 176.048 176.519 0.146 0.000 1.041 35 W CA -0.533 56.909 57.345 0.162 0.000 1.229 35 W CB 1.295 30.858 29.460 0.171 0.000 1.397 35 W HN -0.026 nan 8.180 nan 0.000 0.479 36 V N 2.802 122.971 119.914 0.427 0.000 2.876 36 V HA 0.443 4.593 4.120 0.049 0.000 0.312 36 V C -0.618 175.690 176.094 0.357 0.000 1.085 36 V CA -1.164 61.325 62.300 0.315 0.000 0.945 36 V CB 1.931 33.917 31.823 0.273 0.000 1.017 36 V HN 0.510 nan 8.190 nan 0.000 0.428 37 Q N 2.337 122.245 119.800 0.179 0.000 2.337 37 Q HA 0.560 4.930 4.340 0.049 0.000 0.266 37 Q C -1.045 174.923 176.000 -0.053 0.000 1.023 37 Q CA -0.520 55.233 55.803 -0.082 0.000 0.829 37 Q CB 2.347 30.919 28.738 -0.277 0.000 1.306 37 Q HN 0.869 nan 8.270 nan 0.000 0.449 38 E N 3.194 123.316 120.200 -0.129 0.000 2.183 38 E HA 0.389 4.769 4.350 0.049 0.000 0.271 38 E C -1.313 175.149 176.600 -0.231 0.000 0.919 38 E CA -0.591 55.622 56.400 -0.312 0.000 0.781 38 E CB 1.227 30.840 29.700 -0.144 0.000 1.140 38 E HN 0.334 nan 8.360 nan 0.000 0.402 39 K N 3.959 124.232 120.400 -0.212 0.000 2.385 39 K HA 0.430 4.780 4.320 0.049 0.000 0.248 39 K C -2.626 173.936 176.600 -0.064 0.000 0.955 39 K CA -2.372 53.874 56.287 -0.068 0.000 0.816 39 K CB 1.703 34.228 32.500 0.042 0.000 1.250 39 K HN 0.432 nan 8.250 nan 0.000 0.434 40 P HA -0.136 nan 4.420 nan 0.000 0.266 40 P C -0.866 176.373 177.300 -0.101 0.000 1.180 40 P CA 0.872 63.930 63.100 -0.070 0.000 0.765 40 P CB 0.227 31.903 31.700 -0.041 0.000 0.806 41 D N 1.623 121.900 120.400 -0.204 0.000 2.716 41 D HA -0.179 4.491 4.640 0.049 0.000 0.239 41 D C -0.156 176.079 176.300 -0.108 0.000 1.125 41 D CA 0.669 54.537 54.000 -0.219 0.000 0.681 41 D CB -1.752 38.991 40.800 -0.095 0.000 1.070 41 D HN 0.640 nan 8.370 nan 0.000 0.432 42 H N -2.406 116.632 119.070 -0.053 0.000 2.594 42 H HA -0.251 4.334 4.556 0.049 0.000 0.316 42 H C 0.223 175.411 175.328 -0.232 0.000 1.107 42 H CA 1.053 57.000 56.048 -0.168 0.000 1.133 42 H CB -2.190 27.587 29.762 0.025 0.000 1.459 42 H HN 0.373 nan 8.280 nan 0.000 0.411 43 F N 0.924 120.701 119.950 -0.290 0.000 2.391 43 F HA 0.430 4.986 4.527 0.049 0.000 0.359 43 F C -0.349 175.239 175.800 -0.354 0.000 1.122 43 F CA -1.021 56.855 58.000 -0.206 0.000 1.120 43 F CB 0.287 39.223 39.000 -0.107 0.000 1.142 43 F HN -0.090 nan 8.300 nan 0.000 0.483 44 F N 3.163 122.741 119.950 -0.620 0.000 2.422 44 F HA 0.570 5.116 4.527 0.033 0.000 0.333 44 F C 0.243 175.661 175.800 -0.636 0.000 1.095 44 F CA -0.505 57.222 58.000 -0.455 0.000 1.038 44 F CB 1.939 40.768 39.000 -0.285 0.000 1.156 44 F HN 0.256 nan 8.300 nan 0.000 0.483 45 T N 1.353 115.813 114.554 -0.157 0.000 2.928 45 T HA 0.501 4.880 4.350 0.049 0.000 0.296 45 T C -0.114 174.571 174.700 -0.026 0.000 1.000 45 T CA -0.924 61.094 62.100 -0.136 0.000 0.989 45 T CB 1.587 70.403 68.868 -0.085 0.000 1.005 45 T HN 0.842 nan 8.240 nan 0.000 0.442 46 G N 2.259 111.044 108.800 -0.026 0.000 2.393 46 G HA2 0.493 4.483 3.960 0.049 0.000 0.311 46 G HA3 0.493 4.483 3.960 0.049 0.000 0.311 46 G C 0.718 175.627 174.900 0.015 0.000 1.067 46 G CA -0.507 44.601 45.100 0.012 0.000 1.000 46 G HN 0.738 nan 8.290 nan 0.000 0.422 47 L N 2.497 123.751 121.223 0.051 0.000 2.084 47 L HA 0.331 4.701 4.340 0.049 0.000 0.202 47 L C 0.711 177.622 176.870 0.068 0.000 1.074 47 L CA 0.897 55.733 54.840 -0.007 0.000 0.757 47 L CB -0.112 41.918 42.059 -0.050 0.000 0.918 47 L HN 0.377 nan 8.230 nan 0.000 0.444 48 I N -1.026 119.649 120.570 0.174 0.000 2.569 48 I HA 0.502 4.702 4.170 0.049 0.000 0.290 48 I C -0.058 176.182 176.117 0.205 0.000 1.088 48 I CA -0.309 61.114 61.300 0.204 0.000 1.047 48 I CB 2.091 40.256 38.000 0.275 0.000 1.237 48 I HN -0.056 nan 8.210 nan 0.000 0.421 49 G N 1.846 110.737 108.800 0.152 0.000 2.788 49 G HA2 0.387 4.377 3.960 0.049 0.000 0.293 49 G HA3 0.387 4.377 3.960 0.049 0.000 0.293 49 G C -0.392 174.613 174.900 0.175 0.000 1.305 49 G CA -0.315 44.869 45.100 0.139 0.000 1.005 49 G HN 0.613 nan 8.290 nan 0.000 0.496 50 D N -1.054 119.479 120.400 0.221 0.000 2.701 50 D HA -0.224 4.446 4.640 0.049 0.000 0.235 50 D C 1.336 177.736 176.300 0.166 0.000 1.155 50 D CA 1.786 55.937 54.000 0.250 0.000 0.649 50 D CB -0.992 39.920 40.800 0.187 0.000 1.050 50 D HN 0.789 nan 8.370 nan 0.000 0.425 51 T N -2.055 112.602 114.554 0.172 0.000 12.892 51 T HA -0.365 4.015 4.350 0.049 0.000 0.418 51 T C 0.746 175.555 174.700 0.181 0.000 1.450 51 T CA 2.109 64.301 62.100 0.153 0.000 2.382 51 T CB -1.269 67.639 68.868 0.066 0.000 2.816 51 T HN 0.529 nan 8.240 nan 0.000 0.702 52 N N 1.016 119.797 118.700 0.134 0.000 2.307 52 N HA 0.268 5.038 4.740 0.049 0.000 0.248 52 N C -0.823 174.748 175.510 0.101 0.000 1.322 52 N CA -0.293 52.826 53.050 0.115 0.000 0.861 52 N CB 0.009 38.544 38.487 0.081 0.000 1.303 52 N HN 0.413 nan 8.380 nan 0.000 0.498 53 N N 1.205 119.972 118.700 0.111 0.000 2.420 53 N HA 0.193 4.963 4.740 0.049 0.000 0.249 53 N C -0.715 174.849 175.510 0.090 0.000 1.033 53 N CA -0.232 52.871 53.050 0.090 0.000 0.944 53 N CB 0.792 39.329 38.487 0.084 0.000 1.113 53 N HN 0.167 nan 8.380 nan 0.000 0.502 54 R N 1.959 122.506 120.500 0.078 0.000 2.438 54 R HA 0.402 4.772 4.340 0.049 0.000 0.287 54 R C -0.197 176.135 176.300 0.054 0.000 1.077 54 R CA -0.435 55.708 56.100 0.072 0.000 1.034 54 R CB 0.545 30.891 30.300 0.077 0.000 0.993 54 R HN 0.621 nan 8.270 nan 0.000 0.459 55 A N 5.877 128.722 122.820 0.041 0.000 2.351 55 A HA 0.395 4.745 4.320 0.049 0.000 0.257 55 A C -2.163 175.436 177.584 0.026 0.000 1.087 55 A CA -1.479 50.575 52.037 0.027 0.000 0.798 55 A CB 0.160 19.169 19.000 0.015 0.000 1.033 55 A HN 0.493 nan 8.150 nan 0.000 0.488 56 P HA 0.333 nan 4.420 nan 0.000 0.268 56 P C 1.023 178.342 177.300 0.032 0.000 1.205 56 P CA 1.459 64.576 63.100 0.029 0.000 0.771 56 P CB 0.821 32.535 31.700 0.024 0.000 0.858 57 G N 0.898 109.721 108.800 0.039 0.000 2.284 57 G HA2 -0.252 3.738 3.960 0.049 0.000 0.247 57 G HA3 -0.252 3.738 3.960 0.049 0.000 0.247 57 G C 0.146 175.080 174.900 0.058 0.000 1.012 57 G CA 0.014 45.141 45.100 0.046 0.000 0.618 57 G HN 0.563 nan 8.290 nan 0.000 0.521 58 V N 3.635 123.578 119.914 0.049 0.000 2.599 58 V HA 0.303 4.453 4.120 0.049 0.000 0.300 58 V C -1.024 175.154 176.094 0.140 0.000 1.034 58 V CA -0.404 61.926 62.300 0.050 0.000 1.115 58 V CB 0.753 32.570 31.823 -0.009 0.000 0.934 58 V HN 0.266 nan 8.190 nan 0.000 0.485 59 P HA 0.078 nan 4.420 nan 0.000 0.267 59 P C 0.649 178.120 177.300 0.284 0.000 1.200 59 P CA 0.229 63.492 63.100 0.272 0.000 0.772 59 P CB 0.608 32.515 31.700 0.344 0.000 0.855 60 A N 3.749 126.654 122.820 0.140 0.000 1.948 60 A HA -0.281 4.069 4.320 0.049 0.000 0.220 60 A C 2.164 179.772 177.584 0.039 0.000 1.177 60 A CA 1.581 53.668 52.037 0.084 0.000 0.636 60 A CB -0.980 18.043 19.000 0.040 0.000 0.815 60 A HN 0.543 nan 8.150 nan 0.000 0.449 61 R N -1.597 118.878 120.500 -0.041 0.000 2.234 61 R HA -0.222 4.148 4.340 0.049 0.000 0.262 61 R C -0.491 175.592 176.300 -0.363 0.000 1.150 61 R CA 1.597 57.537 56.100 -0.267 0.000 0.981 61 R CB -0.442 29.549 30.300 -0.515 0.000 0.899 61 R HN 0.524 nan 8.270 nan 0.000 0.458 62 F N -0.035 119.895 119.950 -0.034 0.000 2.410 62 F HA 0.211 4.767 4.527 0.049 0.000 0.349 62 F C 0.051 175.814 175.800 -0.063 0.000 1.117 62 F CA -0.560 57.401 58.000 -0.065 0.000 1.104 62 F CB 1.782 40.766 39.000 -0.027 0.000 1.122 62 F HN -0.163 nan 8.300 nan 0.000 0.483 63 S N 1.099 116.827 115.700 0.047 0.000 2.672 63 S HA 0.720 5.220 4.470 0.049 0.000 0.291 63 S C -0.272 174.302 174.600 -0.042 0.000 1.145 63 S CA -1.056 57.151 58.200 0.012 0.000 1.013 63 S CB 1.323 64.515 63.200 -0.015 0.000 1.017 63 S HN 0.900 nan 8.310 nan 0.000 0.487 64 G N 0.778 109.582 108.800 0.007 0.000 2.476 64 G HA2 0.592 4.581 3.960 0.049 0.000 0.269 64 G HA3 0.592 4.581 3.960 0.049 0.000 0.269 64 G C -0.489 174.444 174.900 0.055 0.000 1.195 64 G CA -0.502 44.619 45.100 0.034 0.000 0.843 64 G HN 0.969 nan 8.290 nan 0.000 0.545 65 S N 0.077 115.827 115.700 0.084 0.000 2.565 65 S HA 0.456 4.955 4.470 0.049 0.000 0.274 65 S C -1.357 173.301 174.600 0.097 0.000 1.144 65 S CA -0.714 57.525 58.200 0.065 0.000 0.849 65 S CB 1.007 64.220 63.200 0.021 0.000 1.103 65 S HN 0.549 nan 8.310 nan 0.000 0.455 66 L N 3.566 124.833 121.223 0.074 0.000 2.272 66 L HA 0.627 4.996 4.340 0.049 0.000 0.289 66 L C -0.908 176.000 176.870 0.063 0.000 1.032 66 L CA -0.464 54.421 54.840 0.075 0.000 0.810 66 L CB 1.236 43.331 42.059 0.059 0.000 1.205 66 L HN 0.589 nan 8.230 nan 0.000 0.422 67 I N 3.525 124.136 120.570 0.068 0.000 2.382 67 I HA 0.470 4.670 4.170 0.049 0.000 0.286 67 I C 1.010 177.190 176.117 0.105 0.000 1.002 67 I CA -0.167 61.174 61.300 0.068 0.000 1.135 67 I CB 1.459 39.491 38.000 0.054 0.000 1.288 67 I HN 0.811 nan 8.210 nan 0.000 0.448 68 G N 5.492 114.365 108.800 0.123 0.000 2.634 68 G HA2 -0.356 3.634 3.960 0.049 0.000 0.318 68 G HA3 -0.356 3.634 3.960 0.049 0.000 0.318 68 G C 0.623 175.665 174.900 0.236 0.000 1.207 68 G CA 0.817 46.036 45.100 0.200 0.000 0.987 68 G HN 0.895 nan 8.290 nan 0.000 0.547 69 H N 1.521 120.615 119.070 0.041 0.000 2.542 69 H HA 0.557 5.144 4.556 0.051 0.000 0.283 69 H C 0.541 175.903 175.328 0.057 0.000 1.059 69 H CA 0.647 56.721 56.048 0.043 0.000 1.162 69 H CB 0.107 29.891 29.762 0.036 0.000 1.539 69 H HN 0.553 nan 8.280 nan 0.000 0.543 70 K N 0.580 120.897 120.400 -0.138 0.000 2.426 70 K HA 0.680 5.029 4.320 0.049 0.000 0.251 70 K C -0.610 176.001 176.600 0.019 0.000 0.941 70 K CA -0.925 55.274 56.287 -0.146 0.000 0.808 70 K CB 3.172 35.523 32.500 -0.248 0.000 1.265 70 K HN 0.152 nan 8.250 nan 0.000 0.432 71 A N 1.091 123.958 122.820 0.078 0.000 2.366 71 A HA 0.712 5.061 4.320 0.049 0.000 0.249 71 A C -0.625 177.149 177.584 0.317 0.000 1.084 71 A CA -0.102 52.052 52.037 0.196 0.000 0.794 71 A CB 0.474 19.588 19.000 0.191 0.000 1.034 71 A HN 0.735 nan 8.150 nan 0.000 0.491 72 A N 0.377 123.425 122.820 0.378 0.000 2.517 72 A HA 0.577 4.926 4.320 0.049 0.000 0.297 72 A C -1.359 176.159 177.584 -0.111 0.000 1.050 72 A CA -0.402 51.758 52.037 0.205 0.000 0.694 72 A CB 1.120 20.156 19.000 0.061 0.000 1.277 72 A HN 1.654 nan 8.150 nan 0.000 0.400 73 L N 1.677 122.489 121.223 -0.686 0.000 2.322 73 L HA 0.860 5.230 4.340 0.049 0.000 0.281 73 L C -0.403 176.154 176.870 -0.522 0.000 1.014 73 L CA 0.360 54.615 54.840 -0.975 0.000 0.815 73 L CB 1.828 42.731 42.059 -1.927 0.000 1.247 73 L HN 0.677 nan 8.230 nan 0.000 0.421 74 T N 6.054 120.407 114.554 -0.335 0.000 2.841 74 T HA 0.619 4.999 4.350 0.049 0.000 0.283 74 T C -0.303 174.249 174.700 -0.247 0.000 1.000 74 T CA -0.184 61.771 62.100 -0.242 0.000 0.977 74 T CB 1.200 69.974 68.868 -0.157 0.000 0.979 74 T HN 0.440 nan 8.240 nan 0.000 0.446 75 I N 2.706 123.107 120.570 -0.282 0.000 2.355 75 I HA 0.292 4.492 4.170 0.049 0.000 0.288 75 I C 0.015 175.968 176.117 -0.273 0.000 0.999 75 I CA -0.580 60.494 61.300 -0.376 0.000 1.163 75 I CB 1.533 39.270 38.000 -0.439 0.000 1.316 75 I HN 0.560 nan 8.210 nan 0.000 0.454 76 T N 4.641 119.042 114.554 -0.255 0.000 3.029 76 T HA 0.503 4.883 4.350 0.049 0.000 0.346 76 T C 0.485 175.091 174.700 -0.157 0.000 1.211 76 T CA -0.541 61.459 62.100 -0.166 0.000 1.009 76 T CB 0.722 69.517 68.868 -0.122 0.000 1.084 76 T HN 1.012 nan 8.240 nan 0.000 0.536 77 G N 2.311 111.029 108.800 -0.137 0.000 2.919 77 G HA2 0.133 4.123 3.960 0.049 0.000 0.225 77 G HA3 0.133 4.123 3.960 0.049 0.000 0.225 77 G C 0.093 174.912 174.900 -0.135 0.000 1.117 77 G CA -0.637 44.397 45.100 -0.109 0.000 1.033 77 G HN 1.055 nan 8.290 nan 0.000 0.532 78 A N 0.147 122.889 122.820 -0.130 0.000 2.520 78 A HA 0.633 4.983 4.320 0.049 0.000 0.245 78 A C 0.588 178.133 177.584 -0.066 0.000 1.072 78 A CA 0.807 52.767 52.037 -0.129 0.000 0.761 78 A CB 0.538 19.479 19.000 -0.099 0.000 1.004 78 A HN 0.815 nan 8.150 nan 0.000 0.499 79 Q N -0.051 119.724 119.800 -0.042 0.000 2.248 79 Q HA 0.433 4.803 4.340 0.049 0.000 0.263 79 Q C 1.488 177.522 176.000 0.055 0.000 1.007 79 Q CA 0.231 56.041 55.803 0.011 0.000 0.877 79 Q CB 1.560 30.311 28.738 0.021 0.000 1.315 79 Q HN 0.899 nan 8.270 nan 0.000 0.454 80 T N -1.597 112.993 114.554 0.059 0.000 2.881 80 T HA -0.123 4.257 4.350 0.049 0.000 0.270 80 T C 0.699 175.460 174.700 0.101 0.000 1.068 80 T CA 1.539 63.688 62.100 0.082 0.000 1.131 80 T CB -0.027 68.879 68.868 0.063 0.000 0.871 80 T HN 0.579 nan 8.240 nan 0.000 0.479 81 E N 1.258 121.516 120.200 0.097 0.000 2.516 81 E HA 0.028 4.408 4.350 0.049 0.000 0.199 81 E C 1.274 177.975 176.600 0.167 0.000 1.069 81 E CA 0.464 56.931 56.400 0.112 0.000 0.876 81 E CB -0.107 29.652 29.700 0.099 0.000 0.843 81 E HN 0.579 nan 8.360 nan 0.000 0.530 82 D N 0.413 120.932 120.400 0.199 0.000 2.348 82 D HA -0.057 4.613 4.640 0.049 0.000 0.211 82 D C 0.179 176.669 176.300 0.316 0.000 0.998 82 D CA 0.155 54.341 54.000 0.310 0.000 0.873 82 D CB -0.044 40.926 40.800 0.284 0.000 0.925 82 D HN 0.243 nan 8.370 nan 0.000 0.524 83 E N 0.899 121.231 120.200 0.221 0.000 2.585 83 E HA 0.103 4.482 4.350 0.049 0.000 0.252 83 E C -0.616 176.082 176.600 0.162 0.000 0.981 83 E CA 0.458 56.983 56.400 0.208 0.000 0.943 83 E CB 0.247 30.076 29.700 0.215 0.000 0.923 83 E HN -0.170 nan 8.360 nan 0.000 0.486 84 S N 1.729 117.511 115.700 0.137 0.000 2.688 84 S HA 0.183 4.683 4.470 0.049 0.000 0.269 84 S C -1.479 173.097 174.600 -0.039 0.000 1.060 84 S CA -0.864 57.316 58.200 -0.032 0.000 0.844 84 S CB 1.075 64.077 63.200 -0.329 0.000 1.095 84 S HN 0.333 nan 8.310 nan 0.000 0.466 85 V N 2.201 122.029 119.914 -0.142 0.000 2.465 85 V HA 0.486 4.635 4.120 0.049 0.000 0.279 85 V C -1.279 174.617 176.094 -0.331 0.000 1.045 85 V CA -0.185 62.001 62.300 -0.190 0.000 0.938 85 V CB 0.193 31.882 31.823 -0.222 0.000 0.986 85 V HN 0.764 nan 8.190 nan 0.000 0.467 86 Y N 3.738 123.935 120.300 -0.172 0.000 2.352 86 Y HA 0.679 5.258 4.550 0.050 0.000 0.339 86 Y C -0.436 175.403 175.900 -0.102 0.000 0.992 86 Y CA -0.773 57.343 58.100 0.026 0.000 1.100 86 Y CB 1.701 40.281 38.460 0.200 0.000 1.192 86 Y HN 0.500 nan 8.280 nan 0.000 0.458 87 F N 2.491 122.695 119.950 0.423 0.000 2.467 87 F HA 0.516 5.062 4.527 0.032 0.000 0.336 87 F C 0.098 175.998 175.800 0.168 0.000 1.123 87 F CA -1.289 56.885 58.000 0.290 0.000 0.964 87 F CB 1.051 40.193 39.000 0.236 0.000 1.136 87 F HN 0.579 nan 8.300 nan 0.000 0.447 88 c N 1.640 120.223 118.600 -0.028 0.000 2.351 88 c HA 0.984 5.583 4.570 0.049 0.000 0.359 88 c C -0.080 173.899 174.090 -0.185 0.000 1.193 88 c CA -0.568 55.370 56.329 -0.651 0.000 2.270 88 c CB 0.456 42.104 42.510 -1.436 0.000 2.369 88 c HN 1.062 nan 8.230 nan 0.000 0.553 89 A N 2.732 125.384 122.820 -0.281 0.000 2.449 89 A HA 0.840 5.190 4.320 0.049 0.000 0.302 89 A C -1.079 176.488 177.584 -0.028 0.000 1.048 89 A CA -0.586 51.297 52.037 -0.256 0.000 0.708 89 A CB 0.878 19.528 19.000 -0.584 0.000 1.274 89 A HN 1.016 nan 8.150 nan 0.000 0.410 90 L N 0.642 121.864 121.223 -0.001 0.000 2.370 90 L HA 0.604 4.974 4.340 0.049 0.000 0.266 90 L C -0.862 175.815 176.870 -0.322 0.000 1.002 90 L CA -0.508 54.249 54.840 -0.138 0.000 0.818 90 L CB 2.116 43.930 42.059 -0.409 0.000 1.325 90 L HN 0.885 nan 8.230 nan 0.000 0.418 91 W N 2.194 122.997 121.300 -0.830 0.000 2.496 91 W HA 0.552 5.241 4.660 0.048 0.000 0.327 91 W C -1.572 174.493 176.519 -0.758 0.000 1.086 91 W CA -0.365 56.277 57.345 -1.172 0.000 1.222 91 W CB 1.008 29.540 29.460 -1.546 0.000 1.304 91 W HN 0.213 nan 8.180 nan 0.000 0.547 92 Y N 5.227 124.853 120.300 -1.122 0.000 2.344 92 Y HA 0.208 4.785 4.550 0.046 0.000 0.328 92 Y C 0.477 175.708 175.900 -1.115 0.000 1.067 92 Y CA -1.385 56.203 58.100 -0.852 0.000 1.247 92 Y CB 1.312 39.507 38.460 -0.441 0.000 1.113 92 Y HN 0.491 nan 8.280 nan 0.000 0.465 93 S N 3.602 118.597 115.700 -1.175 0.000 3.477 93 S HA -0.298 4.202 4.470 0.049 0.000 0.371 93 S C 0.715 174.986 174.600 -0.549 0.000 0.965 93 S CA 1.512 59.302 58.200 -0.684 0.000 1.239 93 S CB -1.002 62.039 63.200 -0.265 0.000 0.918 93 S HN 0.970 nan 8.310 nan 0.000 0.498 94 N N -0.886 117.222 118.700 -0.986 0.000 2.949 94 N HA -0.132 4.638 4.740 0.049 0.000 0.192 94 N C -0.407 174.726 175.510 -0.628 0.000 0.979 94 N CA 1.828 54.628 53.050 -0.417 0.000 1.027 94 N CB -0.987 37.301 38.487 -0.332 0.000 0.992 94 N HN 0.826 nan 8.380 nan 0.000 0.567 95 H N -1.681 116.996 119.070 -0.656 0.000 2.731 95 H HA 0.633 5.218 4.556 0.048 0.000 0.368 95 H C -0.536 174.496 175.328 -0.493 0.000 1.168 95 H CA -0.363 55.485 56.048 -0.333 0.000 1.181 95 H CB 0.651 30.310 29.762 -0.172 0.000 1.743 95 H HN 0.036 nan 8.280 nan 0.000 0.547 96 W N 0.637 121.936 121.300 -0.000 0.000 2.627 96 W HA 0.639 5.327 4.660 0.047 0.000 0.339 96 W C -0.939 175.496 176.519 -0.140 0.000 1.058 96 W CA -0.631 56.638 57.345 -0.126 0.000 1.223 96 W CB 1.458 30.781 29.460 -0.228 0.000 1.389 96 W HN 0.219 nan 8.180 nan 0.000 0.541 97 V N 2.711 122.651 119.914 0.044 0.000 2.709 97 V HA 0.440 4.590 4.120 0.049 0.000 0.308 97 V C -0.912 175.127 176.094 -0.092 0.000 1.062 97 V CA -1.180 61.146 62.300 0.044 0.000 0.901 97 V CB 1.455 33.379 31.823 0.167 0.000 1.003 97 V HN 0.261 nan 8.190 nan 0.000 0.425 98 F N 1.814 121.813 119.950 0.081 0.000 2.422 98 F HA 0.705 5.271 4.527 0.065 0.000 0.333 98 F C 1.148 177.001 175.800 0.089 0.000 1.095 98 F CA -0.122 57.905 58.000 0.045 0.000 1.038 98 F CB 1.520 40.488 39.000 -0.054 0.000 1.156 98 F HN 0.623 nan 8.300 nan 0.000 0.483 99 G N 0.750 109.736 108.800 0.311 0.000 2.667 99 G HA2 0.348 4.338 3.960 0.049 0.000 0.250 99 G HA3 0.348 4.338 3.960 0.049 0.000 0.250 99 G C 1.000 176.132 174.900 0.387 0.000 1.212 99 G CA -0.223 45.035 45.100 0.262 0.000 0.874 99 G HN 0.929 nan 8.290 nan 0.000 0.561 100 G N -1.144 107.830 108.800 0.290 0.000 2.650 100 G HA2 0.465 4.455 3.960 0.049 0.000 0.214 100 G HA3 0.465 4.455 3.960 0.049 0.000 0.214 100 G C 0.969 176.090 174.900 0.368 0.000 1.136 100 G CA 0.912 46.202 45.100 0.316 0.000 0.789 100 G HN 1.994 nan 8.290 nan 0.000 0.536 101 G N -1.493 107.426 108.800 0.198 0.000 2.907 101 G HA2 0.090 4.080 3.960 0.049 0.000 0.686 101 G HA3 0.090 4.080 3.960 0.049 0.000 0.686 101 G C -0.468 174.354 174.900 -0.130 0.000 1.115 101 G CA -0.410 44.517 45.100 -0.289 0.000 0.760 101 G HN 0.444 nan 8.290 nan 0.000 0.620 102 T N 2.997 117.505 114.554 -0.076 0.000 2.837 102 T HA 0.531 4.911 4.350 0.049 0.000 0.285 102 T C 0.532 175.236 174.700 0.006 0.000 0.984 102 T CA -0.327 61.784 62.100 0.019 0.000 1.049 102 T CB 1.175 70.103 68.868 0.099 0.000 0.947 102 T HN 0.545 nan 8.240 nan 0.000 0.472 103 K N 2.578 122.982 120.400 0.007 0.000 2.253 103 K HA 0.424 4.774 4.320 0.049 0.000 0.277 103 K C -0.862 175.767 176.600 0.049 0.000 1.053 103 K CA -0.751 55.547 56.287 0.018 0.000 0.892 103 K CB 1.032 33.521 32.500 -0.017 0.000 1.102 103 K HN 0.257 nan 8.250 nan 0.000 0.469 104 L N 2.855 124.152 121.223 0.123 0.000 2.295 104 L HA 0.358 4.728 4.340 0.049 0.000 0.285 104 L C -0.295 176.627 176.870 0.086 0.000 1.035 104 L CA 0.362 55.271 54.840 0.114 0.000 0.806 104 L CB 1.675 43.862 42.059 0.215 0.000 1.214 104 L HN 0.560 nan 8.230 nan 0.000 0.426 105 T N 4.308 118.875 114.554 0.022 0.000 2.844 105 T HA 0.615 4.995 4.350 0.049 0.000 0.274 105 T C -0.842 173.878 174.700 0.033 0.000 0.991 105 T CA -0.590 61.513 62.100 0.006 0.000 0.983 105 T CB 1.066 69.856 68.868 -0.131 0.000 1.310 105 T HN 0.427 nan 8.240 nan 0.000 0.596 106 L N 1.173 122.481 121.223 0.141 0.000 2.427 106 L HA 0.441 4.810 4.340 0.049 0.000 0.264 106 L C 1.208 178.230 176.870 0.253 0.000 0.989 106 L CA -0.669 54.323 54.840 0.253 0.000 0.865 106 L CB 1.321 43.475 42.059 0.159 0.000 1.209 106 L HN 0.939 nan 8.230 nan 0.000 0.430 107 G N 2.460 111.447 108.800 0.311 0.000 2.813 107 G HA2 0.057 4.046 3.960 0.049 0.000 0.209 107 G HA3 0.057 4.046 3.960 0.049 0.000 0.209 107 G C 0.308 175.219 174.900 0.019 0.000 1.150 107 G CA 0.400 45.557 45.100 0.095 0.000 0.785 107 G HN 0.634 nan 8.290 nan 0.000 0.535 108 Q N -1.176 118.671 119.800 0.078 0.000 2.776 108 Q HA 0.368 4.737 4.340 0.049 0.000 0.289 108 Q C -3.243 172.846 176.000 0.148 0.000 0.912 108 Q CA -1.796 54.019 55.803 0.019 0.000 0.789 108 Q CB 0.807 29.459 28.738 -0.144 0.000 1.498 108 Q HN -0.062 nan 8.270 nan 0.000 0.408 109 P HA 0.043 nan 4.420 nan 0.000 0.268 109 P C -0.849 176.601 177.300 0.249 0.000 1.208 109 P CA 0.035 63.225 63.100 0.150 0.000 0.777 109 P CB 0.566 32.322 31.700 0.093 0.000 0.875 110 K N 0.507 121.050 120.400 0.239 0.000 2.397 110 K HA 0.302 4.651 4.320 0.049 0.000 0.265 110 K C 0.414 177.184 176.600 0.283 0.000 0.982 110 K CA 0.363 56.821 56.287 0.284 0.000 0.931 110 K CB 0.117 32.730 32.500 0.189 0.000 0.943 110 K HN 0.361 nan 8.250 nan 0.000 0.501 111 S N 0.694 116.605 115.700 0.353 0.000 2.614 111 S HA 0.248 4.748 4.470 0.049 0.000 0.275 111 S C -1.181 173.549 174.600 0.217 0.000 1.161 111 S CA -0.761 57.594 58.200 0.258 0.000 0.969 111 S CB 1.185 64.516 63.200 0.218 0.000 1.059 111 S HN 0.481 nan 8.310 nan 0.000 0.482 112 S N 5.347 121.141 115.700 0.156 0.000 2.565 112 S HA 0.506 5.006 4.470 0.049 0.000 0.274 112 S C -2.383 172.226 174.600 0.015 0.000 1.309 112 S CA -0.850 57.395 58.200 0.073 0.000 1.043 112 S CB 0.750 64.050 63.200 0.166 0.000 0.939 112 S HN 0.661 nan 8.310 nan 0.000 0.504 113 P HA 0.144 nan 4.420 nan 0.000 0.271 113 P C -0.875 176.437 177.300 0.021 0.000 1.218 113 P CA -0.322 62.792 63.100 0.023 0.000 0.780 113 P CB 0.460 32.053 31.700 -0.178 0.000 0.901 114 S N 1.206 116.941 115.700 0.058 0.000 2.439 114 S HA 0.274 4.774 4.470 0.049 0.000 0.282 114 S C 0.204 174.801 174.600 -0.005 0.000 1.170 114 S CA -0.479 57.732 58.200 0.018 0.000 1.054 114 S CB -0.058 63.157 63.200 0.026 0.000 0.956 114 S HN 0.154 nan 8.310 nan 0.000 0.490 115 V N 4.170 124.053 119.914 -0.051 0.000 2.532 115 V HA 0.642 4.792 4.120 0.049 0.000 0.295 115 V C 0.180 176.200 176.094 -0.124 0.000 1.041 115 V CA -0.499 61.745 62.300 -0.093 0.000 0.926 115 V CB 1.965 33.711 31.823 -0.128 0.000 0.992 115 V HN 0.835 nan 8.190 nan 0.000 0.457 116 T N 4.989 119.442 114.554 -0.168 0.000 3.032 116 T HA 0.490 4.870 4.350 0.049 0.000 0.312 116 T C -1.263 173.230 174.700 -0.345 0.000 1.078 116 T CA -0.323 61.598 62.100 -0.298 0.000 1.028 116 T CB 1.570 70.207 68.868 -0.385 0.000 1.091 116 T HN 0.438 nan 8.240 nan 0.000 0.457 117 L N 4.031 125.039 121.223 -0.358 0.000 2.316 117 L HA 0.720 5.090 4.340 0.049 0.000 0.280 117 L C -1.671 175.065 176.870 -0.224 0.000 1.006 117 L CA -0.585 54.139 54.840 -0.192 0.000 0.836 117 L CB 0.054 42.062 42.059 -0.084 0.000 1.221 117 L HN 0.532 nan 8.230 nan 0.000 0.418 118 F N 6.474 126.458 119.950 0.057 0.000 2.399 118 F HA 0.692 5.247 4.527 0.047 0.000 0.334 118 F C -1.773 174.044 175.800 0.028 0.000 1.097 118 F CA -1.734 56.290 58.000 0.040 0.000 1.076 118 F CB 0.759 39.772 39.000 0.022 0.000 1.162 118 F HN 0.423 nan 8.300 nan 0.000 0.495 119 P HA 0.334 nan 4.420 nan 0.000 0.282 119 P C -2.759 174.455 177.300 -0.144 0.000 1.287 119 P CA -1.905 61.189 63.100 -0.011 0.000 0.792 119 P CB 0.116 31.853 31.700 0.061 0.000 1.163 120 P HA 0.131 nan 4.420 nan 0.000 0.274 120 P C -0.131 177.020 177.300 -0.249 0.000 1.231 120 P CA -0.088 62.774 63.100 -0.396 0.000 0.790 120 P CB 0.132 31.416 31.700 -0.694 0.000 0.951 121 S N -0.118 115.483 115.700 -0.166 0.000 2.601 121 S HA 0.151 4.651 4.470 0.049 0.000 0.271 121 S C 1.294 175.835 174.600 -0.097 0.000 1.305 121 S CA -0.041 58.099 58.200 -0.101 0.000 1.022 121 S CB 0.394 63.545 63.200 -0.082 0.000 0.940 121 S HN 0.481 nan 8.310 nan 0.000 0.525 122 S N 0.630 116.301 115.700 -0.048 0.000 2.474 122 S HA -0.126 4.373 4.470 0.049 0.000 0.235 122 S C 1.203 175.783 174.600 -0.034 0.000 0.997 122 S CA 0.904 59.087 58.200 -0.028 0.000 0.949 122 S CB -0.600 62.604 63.200 0.006 0.000 0.766 122 S HN 0.808 nan 8.310 nan 0.000 0.517 123 E N 1.511 121.686 120.200 -0.042 0.000 2.046 123 E HA -0.091 4.289 4.350 0.049 0.000 0.190 123 E C 2.127 178.697 176.600 -0.051 0.000 0.982 123 E CA 1.194 57.570 56.400 -0.040 0.000 0.800 123 E CB -0.180 29.497 29.700 -0.039 0.000 0.756 123 E HN 0.750 nan 8.360 nan 0.000 0.449 124 E N 0.662 120.818 120.200 -0.074 0.000 2.077 124 E HA -0.194 4.185 4.350 0.049 0.000 0.193 124 E C 2.055 178.604 176.600 -0.084 0.000 0.989 124 E CA 0.709 57.058 56.400 -0.086 0.000 0.800 124 E CB -0.017 29.613 29.700 -0.117 0.000 0.746 124 E HN 0.208 nan 8.360 nan 0.000 0.452 125 L N 0.747 121.912 121.223 -0.098 0.000 2.042 125 L HA -0.217 4.152 4.340 0.049 0.000 0.210 125 L C 2.402 179.257 176.870 -0.026 0.000 1.076 125 L CA 1.508 56.303 54.840 -0.075 0.000 0.749 125 L CB -0.401 41.620 42.059 -0.065 0.000 0.893 125 L HN 0.245 nan 8.230 nan 0.000 0.432 126 E N -0.727 119.461 120.200 -0.021 0.000 2.331 126 E HA -0.198 4.181 4.350 0.049 0.000 0.199 126 E C 1.470 178.063 176.600 -0.010 0.000 1.008 126 E CA 1.532 57.928 56.400 -0.007 0.000 0.843 126 E CB 0.020 29.716 29.700 -0.007 0.000 0.761 126 E HN 0.534 nan 8.360 nan 0.000 0.507 127 T N -1.999 112.542 114.554 -0.022 0.000 3.244 127 T HA 0.109 4.489 4.350 0.049 0.000 0.254 127 T C 0.474 175.164 174.700 -0.017 0.000 1.024 127 T CA 0.108 62.196 62.100 -0.021 0.000 0.920 127 T CB -0.033 68.817 68.868 -0.030 0.000 1.042 127 T HN 0.086 nan 8.240 nan 0.000 0.572 128 N N 0.554 119.248 118.700 -0.009 0.000 2.782 128 N HA -0.149 4.621 4.740 0.049 0.000 0.251 128 N C -0.865 174.641 175.510 -0.007 0.000 1.101 128 N CA 0.875 53.928 53.050 0.004 0.000 0.764 128 N CB -0.748 37.745 38.487 0.010 0.000 1.122 128 N HN 0.475 nan 8.380 nan 0.000 0.561 129 K N -0.204 120.173 120.400 -0.039 0.000 2.340 129 K HA 0.874 5.224 4.320 0.049 0.000 0.244 129 K C -0.878 175.646 176.600 -0.128 0.000 0.973 129 K CA -0.345 55.904 56.287 -0.064 0.000 0.828 129 K CB 1.973 34.432 32.500 -0.069 0.000 1.226 129 K HN 0.158 nan 8.250 nan 0.000 0.437 130 A N 1.194 123.920 122.820 -0.157 0.000 2.476 130 A HA 0.469 4.819 4.320 0.049 0.000 0.280 130 A C -0.990 176.447 177.584 -0.244 0.000 1.081 130 A CA -0.535 51.321 52.037 -0.301 0.000 0.753 130 A CB 0.912 19.668 19.000 -0.407 0.000 1.248 130 A HN 0.441 nan 8.150 nan 0.000 0.424 131 T N 3.192 117.609 114.554 -0.229 0.000 2.779 131 T HA 0.559 4.938 4.350 0.049 0.000 0.280 131 T C -0.428 174.194 174.700 -0.130 0.000 0.987 131 T CA -0.108 61.907 62.100 -0.142 0.000 0.966 131 T CB 0.478 69.308 68.868 -0.062 0.000 0.933 131 T HN 0.407 nan 8.240 nan 0.000 0.442 132 L N 3.765 124.930 121.223 -0.098 0.000 2.307 132 L HA 0.621 4.990 4.340 0.049 0.000 0.282 132 L C -0.264 176.730 176.870 0.206 0.000 1.051 132 L CA -0.577 54.291 54.840 0.046 0.000 0.804 132 L CB 1.479 43.602 42.059 0.108 0.000 1.197 132 L HN 0.342 nan 8.230 nan 0.000 0.431 133 V N 1.572 121.661 119.914 0.293 0.000 2.448 133 V HA 0.364 4.514 4.120 0.049 0.000 0.295 133 V C -0.629 175.642 176.094 0.295 0.000 1.025 133 V CA -0.606 61.844 62.300 0.251 0.000 0.859 133 V CB 1.792 33.759 31.823 0.239 0.000 0.988 133 V HN 0.870 nan 8.190 nan 0.000 0.431 134 c N 5.362 124.070 118.600 0.179 0.000 2.271 134 c HA 0.727 5.326 4.570 0.049 0.000 0.323 134 c C 0.704 174.784 174.090 -0.017 0.000 1.245 134 c CA -0.289 56.059 56.329 0.031 0.000 1.548 134 c CB 0.128 42.567 42.510 -0.119 0.000 2.214 134 c HN 1.025 nan 8.230 nan 0.000 0.477 135 T N 4.236 118.795 114.554 0.008 0.000 2.829 135 T HA 0.724 5.104 4.350 0.049 0.000 0.282 135 T C -0.637 174.072 174.700 0.016 0.000 0.990 135 T CA -0.476 61.649 62.100 0.042 0.000 1.028 135 T CB 0.846 69.790 68.868 0.127 0.000 0.951 135 T HN 0.552 nan 8.240 nan 0.000 0.460 136 I N 3.430 124.042 120.570 0.070 0.000 2.439 136 I HA 0.454 4.654 4.170 0.049 0.000 0.285 136 I C 0.327 176.618 176.117 0.290 0.000 1.021 136 I CA -0.760 60.611 61.300 0.119 0.000 1.091 136 I CB 1.975 40.009 38.000 0.057 0.000 1.242 136 I HN 0.930 nan 8.210 nan 0.000 0.439 137 T N -0.241 114.460 114.554 0.244 0.000 2.888 137 T HA 0.413 4.793 4.350 0.049 0.000 0.288 137 T C -0.257 174.560 174.700 0.194 0.000 1.063 137 T CA -0.687 61.523 62.100 0.183 0.000 1.010 137 T CB 1.909 70.823 68.868 0.077 0.000 1.214 137 T HN 0.638 nan 8.240 nan 0.000 0.533 138 D N 0.488 120.896 120.400 0.014 0.000 2.699 138 D HA -0.132 4.537 4.640 0.049 0.000 0.239 138 D C -0.552 175.818 176.300 0.118 0.000 1.136 138 D CA 0.820 54.829 54.000 0.016 0.000 0.668 138 D CB -1.545 39.276 40.800 0.036 0.000 1.060 138 D HN 0.615 nan 8.370 nan 0.000 0.429 139 F N -1.018 118.972 119.950 0.066 0.000 2.522 139 F HA 0.748 5.301 4.527 0.044 0.000 0.324 139 F C -0.692 175.301 175.800 0.321 0.000 1.077 139 F CA -1.385 56.633 58.000 0.029 0.000 0.944 139 F CB 1.402 40.236 39.000 -0.277 0.000 1.175 139 F HN -0.108 nan 8.300 nan 0.000 0.468 140 Y N 2.567 123.087 120.300 0.367 0.000 2.390 140 Y HA 0.506 5.085 4.550 0.049 0.000 0.324 140 Y C -3.012 173.146 175.900 0.430 0.000 1.151 140 Y CA -2.889 55.430 58.100 0.365 0.000 1.053 140 Y CB 2.321 40.918 38.460 0.227 0.000 1.277 140 Y HN 0.435 nan 8.280 nan 0.000 0.432 141 P HA 0.200 nan 4.420 nan 0.000 0.271 141 P C 0.117 177.479 177.300 0.103 0.000 1.233 141 P CA 0.077 62.949 63.100 -0.380 0.000 0.789 141 P CB 0.776 32.263 31.700 -0.355 0.000 0.951 142 G N 0.115 108.778 108.800 -0.228 0.000 3.541 142 G HA2 0.370 4.360 3.960 0.049 0.000 0.253 142 G HA3 0.370 4.360 3.960 0.049 0.000 0.253 142 G C -0.726 174.082 174.900 -0.153 0.000 1.017 142 G CA -0.017 44.736 45.100 -0.578 0.000 1.832 142 G HN 0.322 nan 8.290 nan 0.000 0.649 143 V N 0.688 120.674 119.914 0.120 0.000 2.567 143 V HA 0.548 4.698 4.120 0.049 0.000 0.298 143 V C -0.272 175.837 176.094 0.025 0.000 1.047 143 V CA -0.692 61.623 62.300 0.025 0.000 0.880 143 V CB 1.727 33.511 31.823 -0.066 0.000 1.009 143 V HN 0.419 nan 8.190 nan 0.000 0.429 144 V N 1.720 121.605 119.914 -0.049 0.000 3.181 144 V HA 1.026 5.175 4.120 0.049 0.000 0.308 144 V C -0.400 175.637 176.094 -0.096 0.000 1.214 144 V CA -0.609 61.603 62.300 -0.146 0.000 1.053 144 V CB 2.337 33.922 31.823 -0.396 0.000 1.069 144 V HN 0.901 nan 8.190 nan 0.000 0.441 145 T N -0.949 113.543 114.554 -0.104 0.000 2.912 145 T HA 0.814 5.194 4.350 0.049 0.000 0.299 145 T C -0.872 173.781 174.700 -0.079 0.000 1.052 145 T CA -0.660 61.405 62.100 -0.059 0.000 0.996 145 T CB 1.507 70.353 68.868 -0.036 0.000 1.070 145 T HN 1.103 nan 8.240 nan 0.000 0.465 146 V N 2.504 122.394 119.914 -0.041 0.000 2.581 146 V HA 0.687 4.836 4.120 0.049 0.000 0.303 146 V C -0.738 175.353 176.094 -0.006 0.000 1.041 146 V CA -0.694 61.565 62.300 -0.070 0.000 0.907 146 V CB 1.739 33.540 31.823 -0.037 0.000 0.994 146 V HN 0.993 nan 8.190 nan 0.000 0.442 147 D N 1.510 121.855 120.400 -0.092 0.000 2.645 147 D HA 0.532 5.201 4.640 0.049 0.000 0.228 147 D C -1.445 174.802 176.300 -0.090 0.000 1.148 147 D CA -0.193 53.819 54.000 0.019 0.000 0.860 147 D CB 2.451 43.252 40.800 0.003 0.000 1.548 147 D HN 0.471 nan 8.370 nan 0.000 0.460 148 W N 0.870 122.183 121.300 0.022 0.000 2.844 148 W HA 0.458 5.144 4.660 0.043 0.000 0.340 148 W C 0.068 176.603 176.519 0.027 0.000 1.093 148 W CA -0.646 56.721 57.345 0.038 0.000 1.212 148 W CB 1.780 31.276 29.460 0.060 0.000 1.422 148 W HN -0.143 nan 8.180 nan 0.000 0.515 149 K N 1.595 122.155 120.400 0.265 0.000 2.435 149 K HA 0.803 5.153 4.320 0.049 0.000 0.251 149 K C -1.541 175.121 176.600 0.104 0.000 0.954 149 K CA -1.202 55.166 56.287 0.136 0.000 0.820 149 K CB 2.818 35.355 32.500 0.060 0.000 1.292 149 K HN 0.203 nan 8.250 nan 0.000 0.436 150 V N 1.706 121.612 119.914 -0.013 0.000 2.638 150 V HA 0.100 4.249 4.120 0.049 0.000 0.306 150 V C -0.733 175.267 176.094 -0.157 0.000 1.052 150 V CA -0.784 61.401 62.300 -0.192 0.000 0.885 150 V CB 1.702 33.349 31.823 -0.294 0.000 0.999 150 V HN 0.847 nan 8.190 nan 0.000 0.424 151 D N 4.146 124.429 120.400 -0.196 0.000 2.706 151 D HA -0.205 4.464 4.640 0.049 0.000 0.230 151 D C 1.272 177.544 176.300 -0.047 0.000 1.184 151 D CA 1.960 55.901 54.000 -0.098 0.000 0.628 151 D CB -0.914 39.863 40.800 -0.039 0.000 1.019 151 D HN 1.385 nan 8.370 nan 0.000 0.415 152 G N -1.337 107.439 108.800 -0.040 0.000 3.079 152 G HA2 -0.316 3.674 3.960 0.049 0.000 0.214 152 G HA3 -0.316 3.674 3.960 0.049 0.000 0.214 152 G C 0.541 175.437 174.900 -0.006 0.000 1.335 152 G CA 0.791 45.881 45.100 -0.017 0.000 0.822 152 G HN 1.068 nan 8.290 nan 0.000 0.545 153 T N 2.255 116.804 114.554 -0.007 0.000 2.899 153 T HA 0.618 4.998 4.350 0.049 0.000 0.295 153 T C -1.917 172.793 174.700 0.017 0.000 1.033 153 T CA -0.621 61.483 62.100 0.006 0.000 1.084 153 T CB 2.332 71.205 68.868 0.007 0.000 0.979 153 T HN 0.486 nan 8.240 nan 0.000 0.532 154 P HA 0.401 nan 4.420 nan 0.000 0.276 154 P C -0.886 176.450 177.300 0.059 0.000 1.252 154 P CA -0.635 62.499 63.100 0.057 0.000 0.802 154 P CB 0.792 32.523 31.700 0.051 0.000 1.035 155 V N 0.915 120.885 119.914 0.094 0.000 2.581 155 V HA 0.467 4.617 4.120 0.049 0.000 0.303 155 V C 0.832 176.966 176.094 0.067 0.000 1.041 155 V CA -0.235 62.109 62.300 0.073 0.000 0.907 155 V CB 1.384 33.263 31.823 0.094 0.000 0.994 155 V HN 0.782 nan 8.190 nan 0.000 0.442 156 T N 0.624 115.201 114.554 0.039 0.000 3.697 156 T HA 0.493 4.872 4.350 0.049 0.000 0.260 156 T C -0.391 174.319 174.700 0.017 0.000 0.998 156 T CA -0.449 61.672 62.100 0.036 0.000 1.128 156 T CB -0.231 68.659 68.868 0.035 0.000 1.082 156 T HN 0.639 nan 8.240 nan 0.000 0.541 157 Q N 0.213 120.012 119.800 -0.001 0.000 2.313 157 Q HA 0.525 4.895 4.340 0.049 0.000 0.255 157 Q C 0.340 176.313 176.000 -0.045 0.000 0.944 157 Q CA -0.581 55.214 55.803 -0.013 0.000 0.881 157 Q CB 1.847 30.581 28.738 -0.005 0.000 1.375 157 Q HN 0.633 nan 8.270 nan 0.000 0.422 158 G N 1.998 110.770 108.800 -0.047 0.000 2.160 158 G HA2 -0.282 3.708 3.960 0.049 0.000 0.244 158 G HA3 -0.282 3.708 3.960 0.049 0.000 0.244 158 G C -0.193 174.632 174.900 -0.125 0.000 1.022 158 G CA 0.188 45.242 45.100 -0.076 0.000 0.741 158 G HN 0.426 nan 8.290 nan 0.000 0.508 159 M N 0.376 119.920 119.600 -0.094 0.000 2.363 159 M HA 0.625 5.134 4.480 0.049 0.000 0.343 159 M C -0.133 176.181 176.300 0.023 0.000 1.165 159 M CA -0.229 55.013 55.300 -0.097 0.000 1.046 159 M CB 1.415 34.002 32.600 -0.022 0.000 1.648 159 M HN 0.100 nan 8.290 nan 0.000 0.452 160 E N 1.726 121.986 120.200 0.100 0.000 2.304 160 E HA 0.428 4.807 4.350 0.049 0.000 0.277 160 E C -1.576 175.185 176.600 0.268 0.000 0.898 160 E CA -0.445 56.059 56.400 0.173 0.000 0.764 160 E CB 2.542 32.336 29.700 0.158 0.000 1.216 160 E HN 0.548 nan 8.360 nan 0.000 0.419 161 T N 1.194 115.878 114.554 0.217 0.000 2.879 161 T HA 0.304 4.684 4.350 0.049 0.000 0.290 161 T C 0.091 174.902 174.700 0.184 0.000 0.993 161 T CA -0.814 61.410 62.100 0.206 0.000 0.975 161 T CB 1.389 70.358 68.868 0.169 0.000 0.981 161 T HN 0.504 nan 8.240 nan 0.000 0.439 162 T N 2.108 116.780 114.554 0.197 0.000 2.926 162 T HA 0.223 4.603 4.350 0.049 0.000 0.307 162 T C 0.193 174.987 174.700 0.156 0.000 1.059 162 T CA -0.889 61.316 62.100 0.176 0.000 1.122 162 T CB 0.414 69.395 68.868 0.188 0.000 0.972 162 T HN 0.321 nan 8.240 nan 0.000 0.545 163 Q N 2.246 122.133 119.800 0.144 0.000 2.337 163 Q HA 0.262 4.632 4.340 0.049 0.000 0.270 163 Q C -2.245 173.854 176.000 0.166 0.000 1.002 163 Q CA -2.045 53.843 55.803 0.142 0.000 0.888 163 Q CB 0.061 28.878 28.738 0.131 0.000 1.222 163 Q HN 0.559 nan 8.270 nan 0.000 0.400 164 P HA -0.023 nan 4.420 nan 0.000 0.263 164 P C -0.710 176.742 177.300 0.254 0.000 1.195 164 P CA 0.330 63.588 63.100 0.263 0.000 0.762 164 P CB 0.513 32.384 31.700 0.286 0.000 0.799 165 S N 2.147 117.986 115.700 0.232 0.000 2.607 165 S HA 0.498 4.997 4.470 0.049 0.000 0.303 165 S C -0.407 174.243 174.600 0.084 0.000 1.086 165 S CA -1.101 57.206 58.200 0.178 0.000 0.995 165 S CB 1.605 64.854 63.200 0.082 0.000 1.084 165 S HN 0.203 nan 8.310 nan 0.000 0.507 166 K N 1.291 121.638 120.400 -0.089 0.000 2.312 166 K HA 0.180 4.529 4.320 0.049 0.000 0.287 166 K C 0.160 176.591 176.600 -0.283 0.000 1.062 166 K CA -0.138 55.888 56.287 -0.435 0.000 0.934 166 K CB 0.460 32.711 32.500 -0.416 0.000 1.027 166 K HN 0.622 nan 8.250 nan 0.000 0.478 167 Q N 0.990 120.599 119.800 -0.319 0.000 2.443 167 Q HA 0.037 4.406 4.340 0.049 0.000 0.232 167 Q C 0.457 176.332 176.000 -0.209 0.000 1.026 167 Q CA -0.233 55.443 55.803 -0.211 0.000 0.924 167 Q CB 0.977 29.600 28.738 -0.192 0.000 1.256 167 Q HN 0.743 nan 8.270 nan 0.000 0.519 171 N N -0.254 118.284 118.700 -0.270 0.000 2.925 171 N HA -0.151 4.618 4.740 0.049 0.000 0.244 171 N C -0.773 174.462 175.510 -0.459 0.000 1.000 171 N CA 1.274 54.109 53.050 -0.359 0.000 0.895 171 N CB -0.834 37.474 38.487 -0.299 0.000 1.119 171 N HN 0.589 nan 8.380 nan 0.000 0.569 172 K N -0.770 119.405 120.400 -0.374 0.000 2.399 172 K HA 0.500 4.850 4.320 0.049 0.000 0.247 172 K C -0.303 176.012 176.600 -0.474 0.000 1.036 172 K CA -0.268 55.862 56.287 -0.262 0.000 0.977 172 K CB 0.570 32.984 32.500 -0.143 0.000 1.272 172 K HN 0.001 nan 8.250 nan 0.000 0.501 173 Y N -0.150 119.876 120.300 -0.457 0.000 2.602 173 Y HA 0.434 5.014 4.550 0.050 0.000 0.342 173 Y C 0.219 175.565 175.900 -0.923 0.000 1.029 173 Y CA -1.037 56.662 58.100 -0.668 0.000 1.080 173 Y CB 1.870 39.857 38.460 -0.788 0.000 1.284 173 Y HN 0.493 nan 8.280 nan 0.000 0.485 174 M N 1.200 120.613 119.600 -0.312 0.000 2.667 174 M HA 1.033 5.542 4.480 0.049 0.000 0.286 174 M C -1.752 174.674 176.300 0.210 0.000 1.270 174 M CA -0.806 54.469 55.300 -0.041 0.000 0.826 174 M CB 3.010 35.608 32.600 -0.002 0.000 1.743 174 M HN 0.761 nan 8.290 nan 0.000 0.460 175 A N 0.701 123.689 122.820 0.281 0.000 2.549 175 A HA 0.736 5.086 4.320 0.049 0.000 0.291 175 A C -1.361 176.311 177.584 0.146 0.000 1.034 175 A CA -0.103 52.078 52.037 0.239 0.000 0.655 175 A CB 0.909 20.103 19.000 0.323 0.000 1.299 175 A HN 1.462 nan 8.150 nan 0.000 0.427 176 S N -0.281 115.472 115.700 0.088 0.000 2.595 176 S HA 0.920 5.420 4.470 0.049 0.000 0.281 176 S C -0.607 173.945 174.600 -0.080 0.000 1.117 176 S CA -0.172 58.004 58.200 -0.041 0.000 0.873 176 S CB 1.830 64.965 63.200 -0.108 0.000 1.108 176 S HN 1.997 nan 8.310 nan 0.000 0.477 177 S N 0.439 116.024 115.700 -0.190 0.000 2.546 177 S HA 0.726 5.226 4.470 0.049 0.000 0.272 177 S C -2.146 172.471 174.600 0.028 0.000 1.140 177 S CA -0.548 57.681 58.200 0.048 0.000 0.920 177 S CB 0.711 64.076 63.200 0.274 0.000 1.083 177 S HN 0.639 nan 8.310 nan 0.000 0.476 178 Y N 2.341 122.791 120.300 0.250 0.000 2.446 178 Y HA 0.721 5.297 4.550 0.043 0.000 0.345 178 Y C -0.547 175.129 175.900 -0.374 0.000 0.984 178 Y CA -1.021 57.092 58.100 0.021 0.000 1.058 178 Y CB 1.680 40.134 38.460 -0.010 0.000 1.220 178 Y HN 0.480 nan 8.280 nan 0.000 0.455 179 L N 2.747 123.701 121.223 -0.448 0.000 2.377 179 L HA 0.542 4.912 4.340 0.049 0.000 0.270 179 L C -0.731 175.962 176.870 -0.295 0.000 0.991 179 L CA -0.321 54.126 54.840 -0.654 0.000 0.851 179 L CB 1.150 42.461 42.059 -1.246 0.000 1.218 179 L HN 0.615 nan 8.230 nan 0.000 0.420 180 T N 6.364 120.804 114.554 -0.191 0.000 2.744 180 T HA 0.704 5.084 4.350 0.049 0.000 0.291 180 T C -0.402 174.240 174.700 -0.096 0.000 0.957 180 T CA -0.185 61.840 62.100 -0.124 0.000 1.002 180 T CB 0.481 69.289 68.868 -0.100 0.000 0.919 180 T HN 0.436 nan 8.240 nan 0.000 0.468 181 L N 0.986 122.167 121.223 -0.071 0.000 2.277 181 L HA 0.802 5.172 4.340 0.049 0.000 0.254 181 L C 0.651 177.525 176.870 0.007 0.000 1.044 181 L CA -1.354 53.480 54.840 -0.009 0.000 0.842 181 L CB -0.224 41.867 42.059 0.053 0.000 1.422 181 L HN 0.539 nan 8.230 nan 0.000 0.422 182 T N -2.190 112.393 114.554 0.048 0.000 2.855 182 T HA 0.427 4.807 4.350 0.049 0.000 0.314 182 T C 1.227 175.988 174.700 0.101 0.000 1.077 182 T CA 0.177 62.312 62.100 0.060 0.000 1.095 182 T CB 0.717 69.631 68.868 0.077 0.000 0.987 182 T HN 0.951 nan 8.240 nan 0.000 0.546 183 A N 2.373 125.246 122.820 0.089 0.000 1.873 183 A HA 0.188 4.538 4.320 0.049 0.000 0.215 183 A C 2.571 180.292 177.584 0.227 0.000 1.186 183 A CA 1.743 53.874 52.037 0.157 0.000 0.616 183 A CB -1.745 17.317 19.000 0.102 0.000 0.823 183 A HN 1.196 nan 8.150 nan 0.000 0.442 184 G N -0.066 108.823 108.800 0.149 0.000 2.599 184 G HA2 -0.189 3.801 3.960 0.049 0.000 0.219 184 G HA3 -0.189 3.801 3.960 0.049 0.000 0.219 184 G C 1.805 176.809 174.900 0.175 0.000 1.193 184 G CA 2.147 47.325 45.100 0.130 0.000 0.778 184 G HN 0.954 nan 8.290 nan 0.000 0.589 185 A N 0.035 122.985 122.820 0.215 0.000 1.933 185 A HA -0.083 4.267 4.320 0.049 0.000 0.218 185 A C 2.208 180.078 177.584 0.477 0.000 1.175 185 A CA 1.696 53.921 52.037 0.313 0.000 0.628 185 A CB -0.814 18.349 19.000 0.271 0.000 0.814 185 A HN 0.733 nan 8.150 nan 0.000 0.444 186 W N 0.878 122.307 121.300 0.214 0.000 2.374 186 W HA -0.121 4.568 4.660 0.049 0.000 0.288 186 W C 1.106 177.780 176.519 0.258 0.000 1.218 186 W CA 1.663 59.138 57.345 0.216 0.000 1.245 186 W CB -0.118 29.349 29.460 0.011 0.000 1.126 186 W HN 0.488 nan 8.180 nan 0.000 0.545 187 E N 0.037 120.263 120.200 0.043 0.000 2.489 187 E HA -0.031 4.348 4.350 0.049 0.000 0.193 187 E C 2.005 178.542 176.600 -0.106 0.000 1.057 187 E CA 0.085 56.402 56.400 -0.139 0.000 0.866 187 E CB 0.107 29.822 29.700 0.025 0.000 0.916 187 E HN 0.285 nan 8.360 nan 0.000 0.500 188 R N -0.334 120.128 120.500 -0.063 0.000 2.280 188 R HA 0.095 4.465 4.340 0.049 0.000 0.195 188 R C 0.067 176.060 176.300 -0.512 0.000 0.935 188 R CA 0.371 56.315 56.100 -0.261 0.000 1.033 188 R CB 0.325 30.452 30.300 -0.289 0.000 0.964 188 R HN 0.158 nan 8.270 nan 0.000 0.489 189 H N -2.498 116.539 119.070 -0.056 0.000 2.797 189 H HA 0.248 4.835 4.556 0.051 0.000 0.362 189 H C 0.456 175.659 175.328 -0.208 0.000 1.183 189 H CA -0.546 55.414 56.048 -0.147 0.000 1.197 189 H CB 1.999 31.626 29.762 -0.225 0.000 1.835 189 H HN -0.234 nan 8.280 nan 0.000 0.567 190 S N 0.035 115.645 115.700 -0.150 0.000 2.811 190 S HA 0.118 4.617 4.470 0.049 0.000 0.237 190 S C 0.315 174.850 174.600 -0.109 0.000 1.038 190 S CA 0.469 58.595 58.200 -0.124 0.000 0.881 190 S CB -0.046 63.099 63.200 -0.093 0.000 0.815 190 S HN 0.628 nan 8.310 nan 0.000 0.582 191 S N 0.532 116.103 115.700 -0.215 0.000 2.482 191 S HA 0.743 5.243 4.470 0.049 0.000 0.303 191 S C -1.525 172.911 174.600 -0.274 0.000 1.091 191 S CA -0.561 57.577 58.200 -0.102 0.000 1.057 191 S CB 0.980 64.151 63.200 -0.048 0.000 1.031 191 S HN 0.403 nan 8.310 nan 0.000 0.485 192 Y N 0.990 121.368 120.300 0.130 0.000 2.425 192 Y HA 0.729 5.308 4.550 0.048 0.000 0.344 192 Y C 0.352 176.361 175.900 0.180 0.000 0.969 192 Y CA -0.675 57.550 58.100 0.209 0.000 1.052 192 Y CB 2.548 41.209 38.460 0.335 0.000 1.215 192 Y HN 0.781 nan 8.280 nan 0.000 0.451 193 S N 1.578 117.464 115.700 0.311 0.000 2.540 193 S HA 0.601 5.100 4.470 0.049 0.000 0.275 193 S C -1.748 172.801 174.600 -0.086 0.000 1.123 193 S CA -0.520 57.739 58.200 0.098 0.000 0.907 193 S CB 1.060 64.286 63.200 0.044 0.000 1.081 193 S HN 0.815 nan 8.310 nan 0.000 0.476 194 c N 5.596 124.002 118.600 -0.324 0.000 2.322 194 c HA 0.751 5.350 4.570 0.049 0.000 0.324 194 c C -1.064 172.751 174.090 -0.458 0.000 1.249 194 c CA -0.331 55.543 56.329 -0.757 0.000 1.453 194 c CB -0.005 41.942 42.510 -0.937 0.000 2.145 194 c HN 0.912 nan 8.230 nan 0.000 0.466 195 Q N 4.936 124.490 119.800 -0.411 0.000 2.309 195 Q HA 0.687 5.057 4.340 0.049 0.000 0.270 195 Q C -1.384 174.478 176.000 -0.230 0.000 1.023 195 Q CA -0.732 54.924 55.803 -0.245 0.000 0.758 195 Q CB 1.556 30.208 28.738 -0.145 0.000 1.247 195 Q HN 0.472 nan 8.270 nan 0.000 0.455 196 V N 2.681 122.468 119.914 -0.212 0.000 2.383 196 V HA 0.306 4.456 4.120 0.049 0.000 0.275 196 V C 0.177 176.174 176.094 -0.163 0.000 1.036 196 V CA -0.367 61.808 62.300 -0.209 0.000 0.889 196 V CB 1.278 32.942 31.823 -0.265 0.000 0.985 196 V HN 0.858 nan 8.190 nan 0.000 0.459 197 T N 4.897 119.364 114.554 -0.144 0.000 2.889 197 T HA 0.384 4.763 4.350 0.049 0.000 0.291 197 T C -0.460 174.154 174.700 -0.145 0.000 0.995 197 T CA -0.007 62.011 62.100 -0.138 0.000 1.092 197 T CB 0.139 68.940 68.868 -0.111 0.000 0.954 197 T HN 0.791 nan 8.240 nan 0.000 0.506 198 H N 2.200 121.044 119.070 -0.377 0.000 3.099 198 H HA 0.098 4.682 4.556 0.047 0.000 0.342 198 H C -0.678 174.323 175.328 -0.545 0.000 1.054 198 H CA -0.411 55.393 56.048 -0.408 0.000 1.328 198 H CB 1.046 30.575 29.762 -0.388 0.000 1.876 198 H HN 0.618 nan 8.280 nan 0.000 0.495 199 E N 2.560 122.357 120.200 -0.672 0.000 2.199 199 E HA -0.208 4.172 4.350 0.049 0.000 0.208 199 E C 0.772 177.222 176.600 -0.250 0.000 1.310 199 E CA 1.470 57.607 56.400 -0.438 0.000 0.709 199 E CB -1.707 27.767 29.700 -0.378 0.000 1.127 199 E HN 1.104 nan 8.360 nan 0.000 0.354 204 T N 1.697 116.343 114.554 0.153 0.000 2.928 204 T HA 0.430 4.810 4.350 0.049 0.000 0.296 204 T C -0.738 174.004 174.700 0.070 0.000 1.000 204 T CA -0.527 61.598 62.100 0.041 0.000 0.989 204 T CB 1.534 70.402 68.868 -0.001 0.000 1.005 204 T HN 0.454 nan 8.240 nan 0.000 0.442 205 V N 3.784 123.706 119.914 0.013 0.000 2.427 205 V HA 0.600 4.750 4.120 0.049 0.000 0.286 205 V C 0.102 176.150 176.094 -0.077 0.000 1.034 205 V CA -0.652 61.639 62.300 -0.015 0.000 0.893 205 V CB 1.565 33.373 31.823 -0.026 0.000 0.982 205 V HN 0.875 nan 8.190 nan 0.000 0.452 206 E N 3.657 123.815 120.200 -0.071 0.000 2.283 206 E HA 0.406 4.786 4.350 0.049 0.000 0.258 206 E C -1.199 175.349 176.600 -0.088 0.000 0.893 206 E CA -0.812 55.531 56.400 -0.095 0.000 0.798 206 E CB 1.161 30.820 29.700 -0.068 0.000 1.242 206 E HN 0.478 nan 8.360 nan 0.000 0.414 207 K N 1.806 122.134 120.400 -0.120 0.000 2.138 207 K HA 0.492 4.842 4.320 0.049 0.000 0.263 207 K C -0.573 175.986 176.600 -0.068 0.000 0.965 207 K CA -0.561 55.669 56.287 -0.095 0.000 0.868 207 K CB 1.725 34.152 32.500 -0.122 0.000 1.083 207 K HN 0.629 nan 8.250 nan 0.000 0.443 208 S N 1.027 116.719 115.700 -0.014 0.000 2.579 208 S HA 0.774 5.273 4.470 0.049 0.000 0.272 208 S C -0.942 173.706 174.600 0.081 0.000 1.141 208 S CA -1.038 57.192 58.200 0.050 0.000 0.843 208 S CB 1.122 64.352 63.200 0.050 0.000 1.122 208 S HN 0.382 nan 8.310 nan 0.000 0.468 209 L N -1.224 120.095 121.223 0.160 0.000 2.388 209 L HA 0.918 5.288 4.340 0.049 0.000 0.264 209 L C -0.407 176.591 176.870 0.214 0.000 0.998 209 L CA -0.736 54.208 54.840 0.173 0.000 0.817 209 L CB 1.823 44.007 42.059 0.208 0.000 1.338 209 L HN 0.581 nan 8.230 nan 0.000 0.414 210 S N 0.752 116.541 115.700 0.149 0.000 2.541 210 S HA 0.530 5.030 4.470 0.049 0.000 0.283 210 S C -0.228 174.438 174.600 0.109 0.000 1.196 210 S CA -0.695 57.573 58.200 0.115 0.000 1.062 210 S CB 1.137 64.371 63.200 0.057 0.000 1.009 210 S HN 0.599 nan 8.310 nan 0.000 0.502 211 R N 1.755 122.277 120.500 0.037 0.000 2.347 211 R HA 0.445 4.815 4.340 0.049 0.000 0.304 211 R C 0.150 176.448 176.300 -0.004 0.000 1.072 211 R CA -0.125 55.940 56.100 -0.058 0.000 0.980 211 R CB 0.431 30.512 30.300 -0.367 0.000 0.986 211 R HN 0.725 nan 8.270 nan 0.000 0.448 212 A N 0.000 122.864 122.820 0.073 0.000 2.254 212 A HA 0.000 4.350 4.320 0.049 0.000 0.244 212 A CA 0.000 52.081 52.037 0.073 0.000 0.836 212 A CB 0.000 19.061 19.000 0.102 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486