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 3i1m_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 Q N 1.109 120.905 119.800 -0.007 0.000 2.211 2 Q HA 0.387 4.727 4.340 -0.000 0.000 0.301 2 Q C 0.041 176.031 176.000 -0.017 0.000 0.884 2 Q CA -0.443 55.353 55.803 -0.011 0.000 1.115 2 Q CB 1.073 29.803 28.738 -0.013 0.000 1.217 2 Q HN 0.263 nan 8.270 nan 0.000 0.451 3 K N 0.561 120.952 120.400 -0.015 0.000 2.413 3 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 3 K C -0.792 175.785 176.600 -0.038 0.000 0.946 3 K CA -0.891 55.379 56.287 -0.029 0.000 0.823 3 K CB 2.741 35.234 32.500 -0.010 0.000 1.109 3 K HN 0.160 nan 8.250 nan 0.000 0.427 4 V N 2.921 122.800 119.914 -0.058 0.000 2.811 4 V HA 0.012 4.132 4.120 -0.000 0.000 0.302 4 V C -0.040 176.025 176.094 -0.049 0.000 1.063 4 V CA -0.092 62.184 62.300 -0.040 0.000 1.088 4 V CB 0.317 32.104 31.823 -0.061 0.000 0.982 4 V HN 0.759 nan 8.190 nan 0.000 0.485 5 H N 8.908 127.921 119.070 -0.095 0.000 3.145 5 H HA 0.221 4.777 4.556 -0.000 0.000 0.263 5 H C -1.422 173.817 175.328 -0.149 0.000 1.057 5 H CA -1.005 54.960 56.048 -0.137 0.000 1.477 5 H CB 1.128 30.860 29.762 -0.049 0.000 1.529 5 H HN 0.558 nan 8.280 nan 0.000 0.508 6 P HA -0.227 nan 4.420 nan 0.000 0.217 6 P C 0.992 178.344 177.300 0.086 0.000 1.148 6 P CA 1.229 64.296 63.100 -0.054 0.000 0.828 6 P CB 0.474 32.088 31.700 -0.142 0.000 0.783 7 N N 0.427 119.301 118.700 0.289 0.000 2.083 7 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 7 N C 2.187 177.693 175.510 -0.007 0.000 1.047 7 N CA 2.018 55.171 53.050 0.172 0.000 0.845 7 N CB -1.356 37.266 38.487 0.225 0.000 1.025 7 N HN -0.001 nan 8.380 nan 0.000 0.428 8 G N 0.600 109.369 108.800 -0.051 0.000 2.469 8 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 8 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 8 G C 1.536 176.360 174.900 -0.127 0.000 1.136 8 G CA 0.966 45.962 45.100 -0.173 0.000 0.759 8 G HN 0.422 nan 8.290 nan 0.000 0.562 9 I N 0.239 120.777 120.570 -0.054 0.000 2.493 9 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 9 I C 2.377 178.447 176.117 -0.078 0.000 1.160 9 I CA 0.784 62.050 61.300 -0.057 0.000 1.445 9 I CB 0.035 38.011 38.000 -0.040 0.000 1.086 9 I HN -0.033 nan 8.210 nan 0.000 0.433 10 R N -0.110 120.334 120.500 -0.092 0.000 2.173 10 R HA 0.144 4.484 4.340 -0.000 0.000 0.208 10 R C 2.178 178.363 176.300 -0.193 0.000 1.035 10 R CA 0.491 56.531 56.100 -0.099 0.000 1.004 10 R CB -0.808 29.456 30.300 -0.059 0.000 0.917 10 R HN 0.380 nan 8.270 nan 0.000 0.462 11 L N 0.273 121.298 121.223 -0.330 0.000 2.113 11 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 11 L C 2.367 178.875 176.870 -0.602 0.000 1.084 11 L CA 1.916 56.350 54.840 -0.677 0.000 0.787 11 L CB -1.137 40.345 42.059 -0.962 0.000 0.893 11 L HN 0.316 nan 8.230 nan 0.000 0.440 12 G N 0.195 108.831 108.800 -0.274 0.000 2.446 12 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 12 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 12 G C 0.867 175.755 174.900 -0.021 0.000 1.168 12 G CA 1.115 46.180 45.100 -0.058 0.000 0.771 12 G HN 0.355 nan 8.290 nan 0.000 0.551 13 I N -2.763 117.775 120.570 -0.053 0.000 3.108 13 I HA 0.488 4.658 4.170 -0.000 0.000 0.312 13 I C 1.313 177.411 176.117 -0.031 0.000 1.095 13 I CA -0.596 60.695 61.300 -0.015 0.000 1.000 13 I CB 1.228 39.231 38.000 0.005 0.000 1.229 13 I HN 0.691 nan 8.210 nan 0.000 0.454 14 V N -1.266 118.648 119.914 -0.001 0.000 3.473 14 V HA -0.252 3.868 4.120 -0.000 0.000 0.186 14 V C -0.280 175.804 176.094 -0.017 0.000 0.493 14 V CA 2.005 64.308 62.300 0.006 0.000 1.050 14 V CB -2.491 29.347 31.823 0.025 0.000 1.180 14 V HN 1.236 nan 8.190 nan 0.000 1.120 15 K N 0.276 120.644 120.400 -0.053 0.000 2.578 15 K HA 0.541 4.861 4.320 -0.000 0.000 0.263 15 K C -1.794 174.717 176.600 -0.149 0.000 0.973 15 K CA -0.560 55.669 56.287 -0.096 0.000 0.909 15 K CB 1.980 34.401 32.500 -0.132 0.000 1.326 15 K HN 0.185 nan 8.250 nan 0.000 0.440 16 P HA 0.044 nan 4.420 nan 0.000 0.210 16 P C -0.723 176.599 177.300 0.038 0.000 1.141 16 P CA 0.524 63.641 63.100 0.029 0.000 0.757 16 P CB 0.240 31.958 31.700 0.030 0.000 0.567 17 W N -0.905 120.345 121.300 -0.083 0.000 4.658 17 W HA 0.010 4.670 4.660 -0.000 0.000 0.233 17 W C -0.235 176.197 176.519 -0.145 0.000 1.365 17 W CA -0.551 56.722 57.345 -0.119 0.000 1.495 17 W CB -0.609 28.776 29.460 -0.126 0.000 0.996 17 W HN 0.105 nan 8.180 nan 0.000 0.506 18 N N 1.566 120.295 118.700 0.048 0.000 2.521 18 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 18 N C 0.280 175.748 175.510 -0.071 0.000 1.146 18 N CA 0.600 53.619 53.050 -0.052 0.000 0.893 18 N CB 0.652 39.065 38.487 -0.124 0.000 0.975 18 N HN 0.086 nan 8.380 nan 0.000 0.451 19 S N -1.123 114.534 115.700 -0.072 0.000 2.672 19 S HA 0.353 4.823 4.470 -0.000 0.000 0.291 19 S C -0.147 174.215 174.600 -0.398 0.000 1.145 19 S CA -0.583 57.468 58.200 -0.248 0.000 1.013 19 S CB 1.272 64.248 63.200 -0.373 0.000 1.017 19 S HN 0.066 nan 8.310 nan 0.000 0.487 20 T N 5.547 119.884 114.554 -0.360 0.000 3.393 20 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 20 T C -0.103 174.471 174.700 -0.209 0.000 1.004 20 T CA -0.574 61.340 62.100 -0.311 0.000 0.956 20 T CB -0.265 68.546 68.868 -0.096 0.000 1.182 20 T HN 0.696 nan 8.240 nan 0.000 0.497 21 W N 0.197 121.421 121.300 -0.128 0.000 2.213 21 W HA 0.648 5.308 4.660 -0.000 0.000 0.356 21 W C -0.743 175.737 176.519 -0.065 0.000 1.273 21 W CA -1.594 55.700 57.345 -0.085 0.000 1.391 21 W CB 0.136 29.533 29.460 -0.104 0.000 1.187 21 W HN 0.161 nan 8.180 nan 0.000 0.649 22 F N 1.429 121.565 119.950 0.309 0.000 2.469 22 F HA 0.668 5.195 4.527 -0.000 0.000 0.332 22 F C -0.558 175.450 175.800 0.346 0.000 1.103 22 F CA -0.645 57.508 58.000 0.256 0.000 0.979 22 F CB 1.305 40.369 39.000 0.106 0.000 1.137 22 F HN 0.534 nan 8.300 nan 0.000 0.463 23 A N 4.879 127.479 122.820 -0.368 0.000 2.606 23 A HA 0.475 4.795 4.320 -0.000 0.000 0.293 23 A C -1.731 175.614 177.584 -0.398 0.000 1.082 23 A CA -0.953 50.960 52.037 -0.206 0.000 0.685 23 A CB 1.373 20.268 19.000 -0.175 0.000 1.284 23 A HN 0.883 nan 8.150 nan 0.000 0.408 24 N N -0.893 117.780 118.700 -0.046 0.000 2.478 24 N HA 0.409 5.149 4.740 -0.000 0.000 0.275 24 N C 1.209 176.789 175.510 0.116 0.000 1.221 24 N CA -0.002 53.073 53.050 0.041 0.000 0.979 24 N CB 1.140 39.722 38.487 0.158 0.000 1.202 24 N HN 0.600 nan 8.380 nan 0.000 0.564 25 T N 0.351 114.945 114.554 0.067 0.000 2.721 25 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 25 T C 1.399 176.146 174.700 0.078 0.000 1.038 25 T CA 1.246 63.370 62.100 0.041 0.000 1.145 25 T CB -0.145 68.719 68.868 -0.005 0.000 0.858 25 T HN 0.455 nan 8.240 nan 0.000 0.459 26 K N 1.374 121.813 120.400 0.065 0.000 2.063 26 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 26 K C 2.065 178.693 176.600 0.045 0.000 1.048 26 K CA 1.413 57.728 56.287 0.047 0.000 0.928 26 K CB -0.162 32.361 32.500 0.037 0.000 0.713 26 K HN 0.698 nan 8.250 nan 0.000 0.442 27 E N -0.837 119.392 120.200 0.049 0.000 2.676 27 E HA 0.021 4.371 4.350 -0.000 0.000 0.222 27 E C 1.447 178.055 176.600 0.013 0.000 0.968 27 E CA -0.307 56.096 56.400 0.005 0.000 1.090 27 E CB -0.691 28.973 29.700 -0.059 0.000 1.066 27 E HN 0.132 nan 8.360 nan 0.000 0.496 28 F N 2.553 122.474 119.950 -0.049 0.000 2.192 28 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 28 F C 2.128 177.966 175.800 0.064 0.000 1.079 28 F CA 1.914 59.931 58.000 0.028 0.000 1.303 28 F CB 0.186 39.221 39.000 0.058 0.000 1.024 28 F HN 0.189 nan 8.300 nan 0.000 0.494 29 A N 0.284 123.296 122.820 0.319 0.000 1.826 29 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 29 A C 1.716 179.361 177.584 0.101 0.000 1.212 29 A CA 1.844 54.016 52.037 0.224 0.000 0.605 29 A CB -1.232 17.853 19.000 0.141 0.000 0.861 29 A HN 0.397 nan 8.150 nan 0.000 0.447 30 D N -0.045 120.375 120.400 0.034 0.000 2.315 30 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 30 D C 1.494 177.748 176.300 -0.076 0.000 0.977 30 D CA 1.082 55.073 54.000 -0.015 0.000 0.894 30 D CB -0.145 40.636 40.800 -0.031 0.000 0.910 30 D HN 0.385 nan 8.370 nan 0.000 0.490 31 N N -0.386 118.223 118.700 -0.152 0.000 2.251 31 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 31 N C 1.435 176.873 175.510 -0.120 0.000 1.019 31 N CA 0.135 52.990 53.050 -0.325 0.000 0.862 31 N CB -0.200 37.782 38.487 -0.843 0.000 0.992 31 N HN 0.064 nan 8.380 nan 0.000 0.429 32 L N 1.526 122.778 121.223 0.049 0.000 2.083 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 32 L C 1.662 178.646 176.870 0.190 0.000 1.083 32 L CA 1.721 56.691 54.840 0.217 0.000 0.752 32 L CB -1.101 41.128 42.059 0.284 0.000 0.899 32 L HN 0.127 nan 8.230 nan 0.000 0.433 33 D N -1.568 118.908 120.400 0.126 0.000 2.077 33 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 33 D C 2.426 178.785 176.300 0.100 0.000 0.989 33 D CA 1.642 55.709 54.000 0.111 0.000 0.831 33 D CB -0.091 40.748 40.800 0.065 0.000 0.979 33 D HN 0.295 nan 8.370 nan 0.000 0.449 34 S N -0.540 115.184 115.700 0.040 0.000 2.380 34 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 34 S C 1.582 176.218 174.600 0.058 0.000 1.043 34 S CA 2.097 60.309 58.200 0.019 0.000 1.038 34 S CB -0.645 62.527 63.200 -0.046 0.000 0.872 34 S HN 0.277 nan 8.310 nan 0.000 0.456 35 D N 0.088 120.535 120.400 0.079 0.000 2.127 35 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 35 D C 0.865 177.278 176.300 0.189 0.000 0.989 35 D CA 1.185 55.263 54.000 0.130 0.000 0.877 35 D CB -0.361 40.566 40.800 0.212 0.000 1.042 35 D HN 0.376 nan 8.370 nan 0.000 0.455 36 F N 0.581 120.583 119.950 0.088 0.000 2.707 36 F HA 0.131 4.658 4.527 -0.000 0.000 0.301 36 F C 1.523 177.358 175.800 0.059 0.000 1.314 36 F CA 0.525 58.568 58.000 0.072 0.000 1.443 36 F CB -0.563 38.479 39.000 0.070 0.000 1.124 36 F HN -0.047 nan 8.300 nan 0.000 0.521 37 K N -1.137 119.426 120.400 0.271 0.000 2.538 37 K HA 0.088 4.408 4.320 -0.000 0.000 0.215 37 K C 1.514 178.213 176.600 0.166 0.000 1.345 37 K CA 0.742 57.130 56.287 0.168 0.000 0.985 37 K CB 0.290 32.849 32.500 0.099 0.000 1.116 37 K HN 0.062 nan 8.250 nan 0.000 0.582 38 V N -1.129 118.887 119.914 0.170 0.000 2.992 38 V HA 0.118 4.238 4.120 -0.000 0.000 0.250 38 V C 1.710 177.933 176.094 0.215 0.000 1.090 38 V CA 0.472 62.877 62.300 0.175 0.000 1.101 38 V CB -0.282 31.610 31.823 0.116 0.000 0.743 38 V HN 0.144 nan 8.190 nan 0.000 0.468 39 R N 0.033 120.660 120.500 0.212 0.000 2.115 39 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 39 R C 2.428 178.853 176.300 0.208 0.000 1.100 39 R CA 1.277 57.496 56.100 0.198 0.000 0.980 39 R CB -0.516 29.906 30.300 0.203 0.000 0.875 39 R HN 0.522 nan 8.270 nan 0.000 0.445 40 Q N 0.821 120.762 119.800 0.234 0.000 2.002 40 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 40 Q C 1.971 178.053 176.000 0.137 0.000 0.988 40 Q CA 1.865 57.760 55.803 0.153 0.000 0.843 40 Q CB -0.326 28.485 28.738 0.120 0.000 0.908 40 Q HN 0.440 nan 8.270 nan 0.000 0.420 41 Y N 0.371 120.702 120.300 0.051 0.000 2.181 41 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 41 Y C 2.047 177.966 175.900 0.032 0.000 1.146 41 Y CA 1.385 59.505 58.100 0.033 0.000 1.164 41 Y CB -0.248 38.230 38.460 0.029 0.000 0.982 41 Y HN 0.140 nan 8.280 nan 0.000 0.515 42 L N 0.300 121.524 121.223 0.001 0.000 2.044 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 42 L C 2.623 179.421 176.870 -0.120 0.000 1.075 42 L CA 2.481 57.256 54.840 -0.107 0.000 0.747 42 L CB -1.348 40.756 42.059 0.075 0.000 0.903 42 L HN 0.520 nan 8.230 nan 0.000 0.435 43 T N -3.875 110.659 114.554 -0.034 0.000 3.228 43 T HA -0.121 4.229 4.350 -0.000 0.000 0.261 43 T C 1.640 176.302 174.700 -0.064 0.000 1.171 43 T CA 0.963 63.046 62.100 -0.028 0.000 1.056 43 T CB -0.194 68.688 68.868 0.022 0.000 0.938 43 T HN 0.300 nan 8.240 nan 0.000 0.539 44 K N 0.297 120.623 120.400 -0.123 0.000 2.306 44 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 44 K C 2.154 178.651 176.600 -0.172 0.000 1.083 44 K CA -0.070 56.139 56.287 -0.130 0.000 0.959 44 K CB 0.352 32.780 32.500 -0.120 0.000 0.994 44 K HN 0.082 nan 8.250 nan 0.000 0.492 45 E N 0.898 120.924 120.200 -0.290 0.000 2.072 45 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 45 E C 1.110 177.619 176.600 -0.152 0.000 0.985 45 E CA 0.966 57.206 56.400 -0.267 0.000 0.801 45 E CB 0.231 29.667 29.700 -0.440 0.000 0.750 45 E HN 0.333 nan 8.360 nan 0.000 0.452 46 L N 0.398 121.541 121.223 -0.134 0.000 2.984 46 L HA 0.314 4.654 4.340 -0.000 0.000 0.246 46 L C 1.655 178.492 176.870 -0.056 0.000 1.268 46 L CA -0.363 54.431 54.840 -0.076 0.000 1.054 46 L CB 0.141 42.166 42.059 -0.055 0.000 1.393 46 L HN -0.050 nan 8.230 nan 0.000 0.532 47 A N 1.112 123.894 122.820 -0.063 0.000 1.851 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 47 A C 2.075 179.638 177.584 -0.036 0.000 1.195 47 A CA 1.456 53.464 52.037 -0.048 0.000 0.622 47 A CB -0.214 18.754 19.000 -0.054 0.000 0.831 47 A HN 0.426 nan 8.150 nan 0.000 0.444 48 K N 0.064 120.442 120.400 -0.036 0.000 2.616 48 K HA 0.175 4.495 4.320 -0.000 0.000 0.192 48 K C 1.058 177.645 176.600 -0.022 0.000 1.031 48 K CA 0.423 56.694 56.287 -0.027 0.000 1.004 48 K CB -0.195 32.290 32.500 -0.026 0.000 0.810 48 K HN 0.430 nan 8.250 nan 0.000 0.497 49 A N 0.596 123.402 122.820 -0.024 0.000 2.423 49 A HA 0.098 4.418 4.320 -0.000 0.000 0.246 49 A C 0.492 178.070 177.584 -0.010 0.000 1.278 49 A CA -0.238 51.789 52.037 -0.017 0.000 0.903 49 A CB 0.161 19.149 19.000 -0.020 0.000 0.997 49 A HN 0.117 nan 8.150 nan 0.000 0.510 50 S N -0.688 115.005 115.700 -0.011 0.000 3.524 50 S HA -0.142 4.328 4.470 -0.000 0.000 0.377 50 S C 0.089 174.690 174.600 0.002 0.000 0.949 50 S CA 0.613 58.810 58.200 -0.005 0.000 1.264 50 S CB -1.709 61.489 63.200 -0.003 0.000 0.918 50 S HN 1.196 nan 8.310 nan 0.000 0.517 51 V N 2.740 122.655 119.914 0.001 0.000 2.530 51 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 51 V C 1.130 177.232 176.094 0.013 0.000 1.048 51 V CA 0.952 63.261 62.300 0.014 0.000 0.997 51 V CB 1.700 33.528 31.823 0.009 0.000 0.987 51 V HN 0.809 nan 8.190 nan 0.000 0.477 52 S N 6.344 122.062 115.700 0.030 0.000 2.527 52 S HA 0.334 4.804 4.470 -0.000 0.000 0.227 52 S C 0.685 175.280 174.600 -0.009 0.000 1.059 52 S CA -0.047 58.162 58.200 0.015 0.000 0.919 52 S CB 0.137 63.357 63.200 0.033 0.000 0.805 52 S HN 0.832 nan 8.310 nan 0.000 0.500 53 R N 0.499 120.999 120.500 -0.001 0.000 2.868 53 R HA 0.348 4.688 4.340 -0.000 0.000 0.262 53 R C -1.892 174.358 176.300 -0.083 0.000 1.163 53 R CA -0.611 55.437 56.100 -0.087 0.000 1.105 53 R CB 0.767 30.949 30.300 -0.197 0.000 1.270 53 R HN 0.416 nan 8.270 nan 0.000 0.437 54 I N 1.934 122.471 120.570 -0.055 0.000 2.577 54 I HA 0.676 4.846 4.170 -0.000 0.000 0.300 54 I C -0.970 175.110 176.117 -0.062 0.000 0.990 54 I CA -0.251 61.044 61.300 -0.009 0.000 1.283 54 I CB 1.835 39.846 38.000 0.018 0.000 1.411 54 I HN 0.224 nan 8.210 nan 0.000 0.515 55 V N 5.981 125.894 119.914 -0.001 0.000 2.914 55 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 55 V C -0.190 175.930 176.094 0.044 0.000 1.084 55 V CA -0.574 61.723 62.300 -0.004 0.000 0.963 55 V CB 1.872 33.709 31.823 0.024 0.000 1.025 55 V HN 0.717 nan 8.190 nan 0.000 0.432 56 I N 3.102 123.703 120.570 0.052 0.000 2.569 56 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 56 I C -0.996 175.228 176.117 0.179 0.000 1.088 56 I CA -0.413 60.957 61.300 0.116 0.000 1.047 56 I CB 2.233 40.324 38.000 0.153 0.000 1.237 56 I HN 0.743 nan 8.210 nan 0.000 0.421 57 E N 6.415 126.720 120.200 0.174 0.000 2.256 57 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 57 E C -1.241 175.452 176.600 0.156 0.000 0.877 57 E CA -1.108 55.415 56.400 0.205 0.000 0.757 57 E CB 2.136 31.908 29.700 0.120 0.000 1.183 57 E HN 0.400 nan 8.360 nan 0.000 0.418 58 R N 2.929 123.528 120.500 0.165 0.000 2.755 58 R HA 0.290 4.630 4.340 -0.000 0.000 0.268 58 R C -2.209 174.106 176.300 0.025 0.000 1.295 58 R CA -1.932 54.163 56.100 -0.008 0.000 1.379 58 R CB 0.171 30.324 30.300 -0.245 0.000 1.170 58 R HN 0.415 nan 8.270 nan 0.000 0.584 59 P HA 0.086 nan 4.420 nan 0.000 0.271 59 P C -0.216 177.085 177.300 0.003 0.000 1.380 59 P CA -0.055 63.059 63.100 0.024 0.000 0.992 59 P CB 0.550 32.263 31.700 0.021 0.000 1.230 60 A N 4.616 127.439 122.820 0.006 0.000 1.463 60 A HA -0.204 4.116 4.320 -0.000 0.000 0.200 60 A C 0.833 178.405 177.584 -0.021 0.000 1.185 60 A CA 0.473 52.507 52.037 -0.005 0.000 0.725 60 A CB -1.254 17.745 19.000 -0.001 0.000 1.108 60 A HN 0.583 nan 8.150 nan 0.000 0.187 61 K N -0.820 119.557 120.400 -0.037 0.000 3.540 61 K HA -0.134 4.186 4.320 -0.000 0.000 0.274 61 K C 0.080 176.655 176.600 -0.042 0.000 0.890 61 K CA 1.527 57.787 56.287 -0.046 0.000 0.701 61 K CB -1.871 30.608 32.500 -0.035 0.000 1.523 61 K HN 2.084 nan 8.250 nan 0.000 0.450 62 S N -0.663 115.007 115.700 -0.050 0.000 2.622 62 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 62 S C -1.538 173.035 174.600 -0.044 0.000 1.112 62 S CA -0.968 57.209 58.200 -0.039 0.000 0.837 62 S CB 1.345 64.533 63.200 -0.021 0.000 1.082 62 S HN 0.330 nan 8.310 nan 0.000 0.456 63 I N 3.092 123.642 120.570 -0.033 0.000 2.689 63 I HA 0.603 4.773 4.170 -0.000 0.000 0.299 63 I C 0.512 176.633 176.117 0.007 0.000 1.059 63 I CA -0.817 60.471 61.300 -0.021 0.000 1.055 63 I CB 1.914 39.892 38.000 -0.036 0.000 1.243 63 I HN 0.915 nan 8.210 nan 0.000 0.425 64 R N 3.802 124.320 120.500 0.030 0.000 2.119 64 R HA 0.317 4.657 4.340 -0.000 0.000 0.202 64 R C -0.372 175.956 176.300 0.047 0.000 1.114 64 R CA 0.343 56.465 56.100 0.037 0.000 1.089 64 R CB 0.565 30.892 30.300 0.045 0.000 1.000 64 R HN 0.458 nan 8.270 nan 0.000 0.487 65 V N 2.213 122.164 119.914 0.062 0.000 3.683 65 V HA -0.207 3.913 4.120 -0.000 0.000 0.493 65 V C -1.025 175.115 176.094 0.076 0.000 0.682 65 V CA 1.210 63.552 62.300 0.070 0.000 2.008 65 V CB -0.823 31.039 31.823 0.065 0.000 2.427 65 V HN 0.467 nan 8.190 nan 0.000 0.505 66 T N 7.306 121.922 114.554 0.103 0.000 2.743 66 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 66 T C 0.179 175.001 174.700 0.204 0.000 0.972 66 T CA -0.338 61.841 62.100 0.131 0.000 0.967 66 T CB 0.769 69.740 68.868 0.173 0.000 0.926 66 T HN 0.473 nan 8.240 nan 0.000 0.459 67 I N 4.123 124.778 120.570 0.142 0.000 2.342 67 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 67 I C 0.545 176.763 176.117 0.169 0.000 1.010 67 I CA -0.594 60.800 61.300 0.156 0.000 1.308 67 I CB 0.608 38.656 38.000 0.079 0.000 1.400 67 I HN 0.535 nan 8.210 nan 0.000 0.488 68 H N 4.557 123.629 119.070 0.005 0.000 2.641 68 H HA 0.265 4.821 4.556 -0.000 0.000 0.295 68 H C -0.125 175.202 175.328 -0.002 0.000 1.070 68 H CA -0.271 55.778 56.048 0.002 0.000 1.257 68 H CB 1.559 31.321 29.762 0.001 0.000 1.393 68 H HN 0.490 nan 8.280 nan 0.000 0.464 69 T N 0.899 115.491 114.554 0.063 0.000 2.893 69 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 69 T C 0.684 175.394 174.700 0.017 0.000 1.028 69 T CA -0.370 61.752 62.100 0.036 0.000 0.995 69 T CB 1.502 70.381 68.868 0.019 0.000 1.051 69 T HN 0.583 nan 8.240 nan 0.000 0.470 70 A N 3.145 125.974 122.820 0.014 0.000 2.275 70 A HA 0.360 4.680 4.320 -0.000 0.000 0.212 70 A C 1.324 178.908 177.584 0.000 0.000 1.201 70 A CA 0.064 52.105 52.037 0.007 0.000 0.843 70 A CB -0.171 18.833 19.000 0.007 0.000 0.873 70 A HN 0.697 nan 8.150 nan 0.000 0.492 71 R N 0.257 120.757 120.500 -0.001 0.000 2.638 71 R HA 0.184 4.524 4.340 -0.000 0.000 0.269 71 R C -2.152 174.145 176.300 -0.005 0.000 1.393 71 R CA -1.160 54.938 56.100 -0.004 0.000 1.531 71 R CB 0.843 31.140 30.300 -0.005 0.000 1.327 71 R HN 0.142 nan 8.270 nan 0.000 0.709 72 P HA -0.119 nan 4.420 nan 0.000 0.219 72 P C 1.155 178.451 177.300 -0.007 0.000 1.146 72 P CA 1.476 64.570 63.100 -0.009 0.000 0.808 72 P CB 0.295 31.986 31.700 -0.016 0.000 0.779 73 G N 0.546 109.342 108.800 -0.007 0.000 2.418 73 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 73 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 73 G C 1.636 176.533 174.900 -0.005 0.000 1.158 73 G CA 0.260 45.357 45.100 -0.006 0.000 0.771 73 G HN 0.272 nan 8.290 nan 0.000 0.545 74 I N 0.439 121.006 120.570 -0.005 0.000 2.493 74 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 74 I C 2.423 178.536 176.117 -0.006 0.000 1.160 74 I CA 0.546 61.843 61.300 -0.006 0.000 1.445 74 I CB 0.229 38.224 38.000 -0.008 0.000 1.086 74 I HN 0.066 nan 8.210 nan 0.000 0.433 75 V N 0.559 120.471 119.914 -0.004 0.000 2.725 75 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 75 V C 2.079 178.175 176.094 0.003 0.000 1.058 75 V CA 1.181 63.480 62.300 -0.002 0.000 1.080 75 V CB 0.064 31.888 31.823 0.000 0.000 0.713 75 V HN 0.309 nan 8.190 nan 0.000 0.465 76 I N -0.353 120.217 120.570 0.001 0.000 2.400 76 I HA 0.252 4.422 4.170 -0.000 0.000 0.248 76 I C 1.492 177.611 176.117 0.004 0.000 1.109 76 I CA 1.129 62.431 61.300 0.003 0.000 1.425 76 I CB -0.418 37.582 38.000 -0.000 0.000 1.094 76 I HN 0.506 nan 8.210 nan 0.000 0.425 77 G N 1.418 110.219 108.800 0.002 0.000 2.681 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 77 G C -0.122 174.779 174.900 0.001 0.000 1.353 77 G CA -0.452 44.649 45.100 0.002 0.000 0.872 77 G HN 0.272 nan 8.290 nan 0.000 0.557 78 K N 0.594 120.995 120.400 0.002 0.000 2.338 78 K HA 0.398 4.718 4.320 -0.000 0.000 0.290 78 K C 0.535 177.136 176.600 0.002 0.000 1.069 78 K CA 0.097 56.385 56.287 0.002 0.000 0.941 78 K CB 0.056 32.556 32.500 0.001 0.000 1.023 78 K HN 0.576 nan 8.250 nan 0.000 0.477 79 K N 2.538 122.939 120.400 0.001 0.000 3.048 79 K HA -0.234 4.086 4.320 -0.000 0.000 0.274 79 K C 0.431 177.032 176.600 0.003 0.000 1.098 79 K CA 1.217 57.505 56.287 0.002 0.000 0.807 79 K CB -1.658 30.843 32.500 0.001 0.000 1.217 79 K HN 1.095 nan 8.250 nan 0.000 0.477 80 G N -1.040 107.763 108.800 0.004 0.000 2.168 80 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.197 80 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.197 80 G C 0.605 175.510 174.900 0.009 0.000 0.997 80 G CA 0.453 45.556 45.100 0.006 0.000 0.658 80 G HN 0.360 nan 8.290 nan 0.000 0.513 81 E N 0.944 121.150 120.200 0.009 0.000 2.017 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 81 E C 1.751 178.361 176.600 0.016 0.000 0.997 81 E CA 1.674 58.081 56.400 0.011 0.000 0.804 81 E CB -0.237 29.469 29.700 0.009 0.000 0.757 81 E HN 0.385 nan 8.360 nan 0.000 0.448 82 D N 0.305 120.713 120.400 0.014 0.000 2.133 82 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 82 D C 2.089 178.404 176.300 0.025 0.000 0.997 82 D CA 1.325 55.335 54.000 0.017 0.000 0.840 82 D CB -0.126 40.679 40.800 0.009 0.000 0.947 82 D HN 0.127 nan 8.370 nan 0.000 0.452 83 V N 0.666 120.593 119.914 0.022 0.000 2.591 83 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 83 V C 2.292 178.405 176.094 0.032 0.000 1.053 83 V CA 1.211 63.528 62.300 0.028 0.000 1.068 83 V CB -0.299 31.536 31.823 0.020 0.000 0.689 83 V HN 0.085 nan 8.190 nan 0.000 0.462 84 E N 2.334 122.549 120.200 0.025 0.000 2.005 84 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 84 E C 2.163 178.782 176.600 0.030 0.000 1.010 84 E CA 2.348 58.761 56.400 0.023 0.000 0.825 84 E CB -0.532 29.178 29.700 0.016 0.000 0.769 84 E HN 0.681 nan 8.360 nan 0.000 0.456 85 K N 0.397 120.819 120.400 0.036 0.000 2.189 85 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 85 K C 2.338 178.982 176.600 0.072 0.000 1.046 85 K CA 1.945 58.261 56.287 0.048 0.000 0.928 85 K CB -0.649 31.883 32.500 0.055 0.000 0.720 85 K HN 0.240 nan 8.250 nan 0.000 0.458 86 L N 0.863 122.138 121.223 0.085 0.000 2.093 86 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 86 L C 2.754 179.669 176.870 0.076 0.000 1.085 86 L CA 1.116 56.032 54.840 0.126 0.000 0.755 86 L CB -0.407 41.725 42.059 0.122 0.000 0.904 86 L HN 0.253 nan 8.230 nan 0.000 0.435 87 R N 0.471 120.998 120.500 0.044 0.000 2.122 87 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 87 R C 2.221 178.521 176.300 0.001 0.000 1.129 87 R CA 2.008 58.121 56.100 0.021 0.000 0.925 87 R CB -0.574 29.735 30.300 0.014 0.000 0.850 87 R HN 0.244 nan 8.270 nan 0.000 0.431 88 K N 0.874 121.273 120.400 -0.003 0.000 1.980 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.223 88 K C 2.148 178.712 176.600 -0.060 0.000 1.052 88 K CA 2.755 59.028 56.287 -0.024 0.000 0.974 88 K CB -0.458 32.033 32.500 -0.016 0.000 0.734 88 K HN 0.160 nan 8.250 nan 0.000 0.447 89 V N -0.327 119.533 119.914 -0.090 0.000 2.226 89 V HA -0.324 3.796 4.120 -0.000 0.000 0.254 89 V C 2.341 178.305 176.094 -0.217 0.000 1.065 89 V CA 2.369 64.538 62.300 -0.218 0.000 1.039 89 V CB -1.385 30.174 31.823 -0.440 0.000 0.653 89 V HN 0.272 nan 8.190 nan 0.000 0.450 90 V N 1.238 121.060 119.914 -0.154 0.000 2.282 90 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 90 V C 3.074 179.126 176.094 -0.069 0.000 1.057 90 V CA 2.578 64.824 62.300 -0.089 0.000 1.032 90 V CB -1.659 30.164 31.823 0.000 0.000 0.645 90 V HN 0.710 nan 8.190 nan 0.000 0.447 91 A N 0.407 123.195 122.820 -0.053 0.000 1.883 91 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 91 A C 1.662 179.212 177.584 -0.057 0.000 1.186 91 A CA 2.222 54.231 52.037 -0.046 0.000 0.624 91 A CB -0.762 18.218 19.000 -0.033 0.000 0.822 91 A HN 0.609 nan 8.150 nan 0.000 0.444 92 D N -1.170 119.188 120.400 -0.070 0.000 2.344 92 D HA 0.289 4.929 4.640 -0.000 0.000 0.242 92 D C 0.944 177.193 176.300 -0.085 0.000 1.159 92 D CA 0.230 54.188 54.000 -0.070 0.000 0.859 92 D CB 0.222 40.981 40.800 -0.067 0.000 0.925 92 D HN 0.518 nan 8.370 nan 0.000 0.510 93 I N -0.429 120.087 120.570 -0.090 0.000 4.033 93 I HA 0.106 4.276 4.170 -0.000 0.000 0.296 93 I C 2.053 178.131 176.117 -0.064 0.000 1.210 93 I CA 0.156 61.403 61.300 -0.089 0.000 1.341 93 I CB 0.243 38.169 38.000 -0.125 0.000 1.369 93 I HN 0.027 nan 8.210 nan 0.000 0.453 94 A N 0.498 123.281 122.820 -0.062 0.000 1.929 94 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 94 A C 1.783 179.324 177.584 -0.072 0.000 1.176 94 A CA 1.492 53.490 52.037 -0.065 0.000 0.628 94 A CB -0.560 18.402 19.000 -0.064 0.000 0.816 94 A HN 0.615 nan 8.150 nan 0.000 0.444 95 G N -1.980 106.783 108.800 -0.063 0.000 2.135 95 G HA2 0.106 4.066 3.960 -0.000 0.000 0.183 95 G HA3 0.106 4.066 3.960 -0.000 0.000 0.183 95 G C 0.110 174.976 174.900 -0.056 0.000 1.004 95 G CA 0.342 45.407 45.100 -0.058 0.000 0.677 95 G HN 1.939 nan 8.290 nan 0.000 0.512 96 V N -4.347 115.534 119.914 -0.054 0.000 3.242 96 V HA 0.924 5.044 4.120 -0.000 0.000 0.298 96 V C -2.351 173.720 176.094 -0.039 0.000 1.352 96 V CA -1.637 60.634 62.300 -0.048 0.000 1.052 96 V CB 1.617 33.404 31.823 -0.060 0.000 1.101 96 V HN 0.156 nan 8.190 nan 0.000 0.446 97 P HA 0.512 nan 4.420 nan 0.000 0.273 97 P C -0.481 176.807 177.300 -0.019 0.000 1.258 97 P CA 0.311 63.398 63.100 -0.022 0.000 0.802 97 P CB 0.711 32.400 31.700 -0.018 0.000 1.040 98 A N 0.029 122.843 122.820 -0.011 0.000 2.512 98 A HA 0.350 4.670 4.320 -0.000 0.000 0.290 98 A C -0.428 177.159 177.584 0.005 0.000 1.041 98 A CA -0.632 51.403 52.037 -0.003 0.000 0.911 98 A CB 0.390 19.388 19.000 -0.004 0.000 1.407 98 A HN 0.427 nan 8.150 nan 0.000 0.398 99 Q N 0.432 120.237 119.800 0.010 0.000 2.544 99 Q HA 0.758 5.098 4.340 -0.000 0.000 0.194 99 Q C 0.072 176.085 176.000 0.022 0.000 1.104 99 Q CA -0.038 55.773 55.803 0.014 0.000 1.131 99 Q CB 1.161 29.907 28.738 0.015 0.000 1.210 99 Q HN 0.996 nan 8.270 nan 0.000 0.639 100 I N 0.260 120.845 120.570 0.024 0.000 2.715 100 I HA 0.210 4.380 4.170 -0.000 0.000 0.278 100 I C -1.843 174.290 176.117 0.026 0.000 1.388 100 I CA -0.487 60.833 61.300 0.032 0.000 1.129 100 I CB 0.827 38.850 38.000 0.038 0.000 1.422 100 I HN 0.559 nan 8.210 nan 0.000 0.436 101 N N 6.870 125.586 118.700 0.027 0.000 2.434 101 N HA 0.615 5.355 4.740 -0.000 0.000 0.266 101 N C -0.611 174.899 175.510 0.000 0.000 1.223 101 N CA -0.248 52.807 53.050 0.009 0.000 0.972 101 N CB 1.362 39.851 38.487 0.004 0.000 1.207 101 N HN 0.538 nan 8.380 nan 0.000 0.525 102 I N -1.598 118.955 120.570 -0.030 0.000 2.796 102 I HA 0.425 4.595 4.170 -0.000 0.000 0.279 102 I C -0.002 176.054 176.117 -0.101 0.000 1.289 102 I CA -1.382 59.891 61.300 -0.044 0.000 1.021 102 I CB 0.628 38.614 38.000 -0.022 0.000 1.414 102 I HN 0.338 nan 8.210 nan 0.000 0.562 103 A N 2.883 125.575 122.820 -0.214 0.000 2.477 103 A HA 0.391 4.710 4.320 -0.000 0.000 0.246 103 A C 0.348 177.801 177.584 -0.219 0.000 1.078 103 A CA -0.011 51.825 52.037 -0.336 0.000 0.770 103 A CB 0.258 18.742 19.000 -0.859 0.000 1.011 103 A HN 0.734 nan 8.150 nan 0.000 0.494 104 E N 1.433 121.551 120.200 -0.137 0.000 2.319 104 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 104 E C -1.091 175.483 176.600 -0.044 0.000 1.050 104 E CA -0.521 55.838 56.400 -0.068 0.000 0.878 104 E CB 1.048 30.721 29.700 -0.045 0.000 1.066 104 E HN 0.369 nan 8.360 nan 0.000 0.406 105 V N 6.129 126.037 119.914 -0.011 0.000 2.288 105 V HA 0.133 4.253 4.120 -0.000 0.000 0.266 105 V C 0.075 176.174 176.094 0.007 0.000 1.048 105 V CA -0.715 61.593 62.300 0.014 0.000 0.842 105 V CB 0.269 32.110 31.823 0.029 0.000 1.064 105 V HN 0.579 nan 8.190 nan 0.000 0.472 106 R N 5.176 125.680 120.500 0.006 0.000 2.483 106 R HA 0.037 4.377 4.340 -0.000 0.000 0.329 106 R C -0.142 176.162 176.300 0.007 0.000 0.961 106 R CA 0.121 56.223 56.100 0.003 0.000 1.041 106 R CB -0.862 29.439 30.300 0.003 0.000 0.930 106 R HN 0.751 nan 8.270 nan 0.000 0.413 107 K N 3.372 123.774 120.400 0.004 0.000 6.098 107 K HA -0.109 4.211 4.320 -0.000 0.000 0.538 107 K C -1.945 174.660 176.600 0.008 0.000 1.338 107 K CA 0.437 56.726 56.287 0.004 0.000 1.473 107 K CB -0.416 32.086 32.500 0.003 0.000 1.815 107 K HN 0.503 nan 8.250 nan 0.000 0.359 108 P HA -0.163 nan 4.420 nan 0.000 0.219 108 P C 0.534 177.839 177.300 0.008 0.000 1.150 108 P CA 1.283 64.388 63.100 0.008 0.000 0.814 108 P CB 0.247 31.950 31.700 0.005 0.000 0.787 109 E N -0.578 119.626 120.200 0.007 0.000 2.501 109 E HA -0.067 4.283 4.350 -0.000 0.000 0.203 109 E C 1.673 178.283 176.600 0.016 0.000 1.072 109 E CA 0.509 56.914 56.400 0.009 0.000 0.885 109 E CB -0.559 29.145 29.700 0.007 0.000 0.813 109 E HN 0.207 nan 8.360 nan 0.000 0.556 110 L N -0.002 121.231 121.223 0.016 0.000 2.463 110 L HA 0.132 4.472 4.340 -0.000 0.000 0.219 110 L C 0.356 177.240 176.870 0.024 0.000 1.088 110 L CA 0.463 55.316 54.840 0.022 0.000 0.849 110 L CB -0.421 41.648 42.059 0.016 0.000 1.012 110 L HN 0.083 nan 8.230 nan 0.000 0.468 111 D N 0.066 120.477 120.400 0.017 0.000 2.317 111 D HA 0.321 4.961 4.640 -0.000 0.000 0.252 111 D C 1.212 177.509 176.300 -0.006 0.000 1.174 111 D CA 0.390 54.395 54.000 0.009 0.000 0.866 111 D CB 1.800 42.606 40.800 0.009 0.000 1.127 111 D HN 0.113 nan 8.370 nan 0.000 0.467 112 A N 4.677 127.486 122.820 -0.018 0.000 1.873 112 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 112 A C 1.975 179.510 177.584 -0.082 0.000 1.193 112 A CA 1.887 53.891 52.037 -0.056 0.000 0.629 112 A CB -0.560 18.375 19.000 -0.109 0.000 0.826 112 A HN 0.598 nan 8.150 nan 0.000 0.447 113 K N -0.011 120.338 120.400 -0.085 0.000 1.987 113 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 113 K C 1.814 178.384 176.600 -0.050 0.000 1.051 113 K CA 2.005 58.243 56.287 -0.081 0.000 0.942 113 K CB -0.840 31.622 32.500 -0.064 0.000 0.722 113 K HN 0.462 nan 8.250 nan 0.000 0.444 114 L N -0.105 121.101 121.223 -0.028 0.000 2.042 114 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 114 L C 2.332 179.193 176.870 -0.015 0.000 1.076 114 L CA 1.172 56.002 54.840 -0.016 0.000 0.749 114 L CB -0.608 41.448 42.059 -0.005 0.000 0.893 114 L HN 0.028 nan 8.230 nan 0.000 0.432 115 V N 0.185 120.091 119.914 -0.014 0.000 2.231 115 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 115 V C 2.787 178.874 176.094 -0.011 0.000 1.054 115 V CA 2.052 64.348 62.300 -0.007 0.000 1.015 115 V CB -1.034 30.791 31.823 0.003 0.000 0.638 115 V HN 0.521 nan 8.190 nan 0.000 0.444 116 A N 0.056 122.857 122.820 -0.032 0.000 1.849 116 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 116 A C 2.001 179.572 177.584 -0.022 0.000 1.202 116 A CA 2.362 54.376 52.037 -0.039 0.000 0.629 116 A CB -1.043 17.903 19.000 -0.091 0.000 0.834 116 A HN 0.553 nan 8.150 nan 0.000 0.447 117 D N -0.461 119.922 120.400 -0.028 0.000 2.133 117 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 117 D C 2.305 178.601 176.300 -0.008 0.000 1.001 117 D CA 1.815 55.805 54.000 -0.017 0.000 0.844 117 D CB -0.556 40.233 40.800 -0.019 0.000 0.944 117 D HN 0.474 nan 8.370 nan 0.000 0.447 118 S N 0.058 115.754 115.700 -0.007 0.000 2.359 118 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 118 S C 2.123 176.726 174.600 0.006 0.000 1.038 118 S CA 1.020 59.219 58.200 -0.002 0.000 1.051 118 S CB -0.549 62.650 63.200 -0.003 0.000 0.944 118 S HN 0.304 nan 8.310 nan 0.000 0.433 119 I N 0.572 121.148 120.570 0.010 0.000 2.700 119 I HA -0.131 4.039 4.170 -0.000 0.000 0.261 119 I C 2.176 178.313 176.117 0.034 0.000 1.219 119 I CA 1.284 62.599 61.300 0.025 0.000 1.463 119 I CB -0.185 37.836 38.000 0.035 0.000 1.092 119 I HN 0.417 nan 8.210 nan 0.000 0.452 120 T N -0.939 113.627 114.554 0.022 0.000 2.866 120 T HA -0.051 4.298 4.350 -0.000 0.000 0.250 120 T C 1.819 176.530 174.700 0.020 0.000 1.033 120 T CA 1.238 63.352 62.100 0.023 0.000 1.145 120 T CB 0.119 68.996 68.868 0.015 0.000 0.866 120 T HN 0.233 nan 8.240 nan 0.000 0.434 121 S N 1.789 117.495 115.700 0.010 0.000 2.537 121 S HA -0.057 4.413 4.470 -0.000 0.000 0.240 121 S C 1.985 176.592 174.600 0.012 0.000 0.981 121 S CA 0.606 58.809 58.200 0.005 0.000 0.948 121 S CB -0.220 62.978 63.200 -0.002 0.000 0.759 121 S HN 0.446 nan 8.310 nan 0.000 0.531 122 Q N 0.922 120.734 119.800 0.020 0.000 2.013 122 Q HA 0.122 4.462 4.340 -0.000 0.000 0.195 122 Q C 2.280 178.305 176.000 0.043 0.000 0.974 122 Q CA 0.768 56.587 55.803 0.028 0.000 0.826 122 Q CB -0.618 28.139 28.738 0.031 0.000 0.895 122 Q HN 0.470 nan 8.270 nan 0.000 0.448 123 L N 1.316 122.572 121.223 0.055 0.000 2.043 123 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 123 L C 2.488 179.383 176.870 0.041 0.000 1.075 123 L CA 1.234 56.114 54.840 0.067 0.000 0.752 123 L CB -0.568 41.529 42.059 0.063 0.000 0.891 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 E N 0.208 120.422 120.200 0.023 0.000 2.070 124 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 124 E C 2.327 178.938 176.600 0.019 0.000 1.004 124 E CA 1.317 57.724 56.400 0.012 0.000 0.805 124 E CB -0.172 29.531 29.700 0.006 0.000 0.744 124 E HN 0.453 nan 8.360 nan 0.000 0.451 125 R N 0.045 120.558 120.500 0.022 0.000 2.237 125 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 125 R C 0.655 176.976 176.300 0.035 0.000 1.080 125 R CA 0.614 56.727 56.100 0.023 0.000 0.995 125 R CB 0.017 30.327 30.300 0.017 0.000 0.875 125 R HN -0.014 nan 8.270 nan 0.000 0.462 126 R N -0.584 119.945 120.500 0.049 0.000 3.415 126 R HA -0.101 4.239 4.340 -0.000 0.000 0.308 126 R C -0.936 175.404 176.300 0.068 0.000 1.126 126 R CA 0.622 56.763 56.100 0.070 0.000 0.797 126 R CB -2.089 28.250 30.300 0.065 0.000 1.462 126 R HN 0.131 nan 8.270 nan 0.000 0.454 127 V N -0.494 119.457 119.914 0.063 0.000 2.617 127 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 127 V C 0.999 177.136 176.094 0.072 0.000 1.048 127 V CA -0.612 61.717 62.300 0.049 0.000 0.964 127 V CB 1.440 33.279 31.823 0.027 0.000 1.004 127 V HN 0.359 nan 8.190 nan 0.000 0.466 128 M N 5.691 125.316 119.600 0.040 0.000 2.409 128 M HA 0.100 4.580 4.480 -0.000 0.000 0.376 128 M C 0.519 176.819 176.300 0.000 0.000 1.631 128 M CA 0.605 55.917 55.300 0.020 0.000 0.987 128 M CB -0.170 32.388 32.600 -0.069 0.000 2.090 128 M HN 0.849 nan 8.290 nan 0.000 0.474 129 F N 3.730 123.704 119.950 0.040 0.000 2.161 129 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 129 F C 1.581 177.397 175.800 0.026 0.000 1.089 129 F CA 1.350 59.375 58.000 0.042 0.000 1.282 129 F CB -0.480 38.561 39.000 0.069 0.000 1.010 129 F HN 0.595 nan 8.300 nan 0.000 0.485 130 R N 0.839 120.699 120.500 -1.068 0.000 2.075 130 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 130 R C 2.485 178.574 176.300 -0.351 0.000 1.140 130 R CA 2.207 57.853 56.100 -0.757 0.000 0.928 130 R CB -0.496 29.366 30.300 -0.731 0.000 0.834 130 R HN 0.296 nan 8.270 nan 0.000 0.429 131 R N 0.186 120.526 120.500 -0.267 0.000 2.112 131 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 131 R C 2.377 178.584 176.300 -0.154 0.000 1.137 131 R CA 1.643 57.636 56.100 -0.179 0.000 0.944 131 R CB -0.783 29.446 30.300 -0.119 0.000 0.857 131 R HN 0.275 nan 8.270 nan 0.000 0.435 132 A N 1.700 124.460 122.820 -0.100 0.000 1.873 132 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 132 A C 2.343 179.882 177.584 -0.075 0.000 1.193 132 A CA 2.010 54.014 52.037 -0.054 0.000 0.629 132 A CB -0.624 18.380 19.000 0.006 0.000 0.826 132 A HN 0.237 nan 8.150 nan 0.000 0.447 133 M N -0.939 118.613 119.600 -0.079 0.000 2.082 133 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 133 M C 2.369 178.510 176.300 -0.265 0.000 1.071 133 M CA 2.387 57.625 55.300 -0.104 0.000 1.103 133 M CB -0.564 32.000 32.600 -0.060 0.000 1.307 133 M HN 0.500 nan 8.290 nan 0.000 0.409 134 K N 0.252 120.380 120.400 -0.452 0.000 2.001 134 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 134 K C 2.136 178.577 176.600 -0.266 0.000 1.050 134 K CA 1.577 57.533 56.287 -0.551 0.000 0.934 134 K CB -0.072 32.134 32.500 -0.491 0.000 0.718 134 K HN 0.160 nan 8.250 nan 0.000 0.443 135 R N 0.058 120.451 120.500 -0.178 0.000 2.139 135 R HA -0.157 4.182 4.340 -0.000 0.000 0.243 135 R C 2.204 178.459 176.300 -0.075 0.000 1.145 135 R CA 1.490 57.528 56.100 -0.103 0.000 0.976 135 R CB -0.967 29.288 30.300 -0.076 0.000 0.866 135 R HN 0.399 nan 8.270 nan 0.000 0.449 136 A N 0.317 123.092 122.820 -0.074 0.000 1.872 136 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 136 A C 2.510 180.083 177.584 -0.018 0.000 1.187 136 A CA 1.210 53.228 52.037 -0.032 0.000 0.614 136 A CB -0.486 18.507 19.000 -0.012 0.000 0.826 136 A HN 0.090 nan 8.150 nan 0.000 0.442 137 V N 0.216 120.109 119.914 -0.037 0.000 2.358 137 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 137 V C 2.608 178.705 176.094 0.004 0.000 1.047 137 V CA 2.131 64.437 62.300 0.009 0.000 1.035 137 V CB -0.893 30.948 31.823 0.029 0.000 0.658 137 V HN 0.604 nan 8.190 nan 0.000 0.452 138 Q N 0.811 120.591 119.800 -0.034 0.000 1.891 138 Q HA -0.256 4.084 4.340 -0.000 0.000 0.214 138 Q C 1.885 177.880 176.000 -0.008 0.000 0.995 138 Q CA 2.094 57.884 55.803 -0.021 0.000 0.866 138 Q CB -0.540 28.171 28.738 -0.044 0.000 0.931 138 Q HN 0.914 nan 8.270 nan 0.000 0.422 139 N N -0.258 118.433 118.700 -0.015 0.000 2.680 139 N HA -0.025 4.715 4.740 -0.000 0.000 0.197 139 N C 1.123 176.633 175.510 0.001 0.000 1.288 139 N CA 0.412 53.457 53.050 -0.008 0.000 0.924 139 N CB 0.146 38.625 38.487 -0.012 0.000 1.025 139 N HN 0.155 nan 8.380 nan 0.000 0.447 140 A N 0.740 123.565 122.820 0.009 0.000 1.920 140 A HA 0.153 4.473 4.320 -0.000 0.000 0.209 140 A C 2.212 179.810 177.584 0.024 0.000 1.229 140 A CA 0.222 52.272 52.037 0.021 0.000 0.671 140 A CB -0.022 19.000 19.000 0.037 0.000 0.886 140 A HN 0.244 nan 8.150 nan 0.000 0.461 141 M N -0.392 119.225 119.600 0.027 0.000 2.549 141 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 141 M C 1.881 178.190 176.300 0.014 0.000 1.076 141 M CA 0.939 56.255 55.300 0.026 0.000 1.090 141 M CB -1.019 31.601 32.600 0.034 0.000 1.418 141 M HN 0.349 nan 8.290 nan 0.000 0.486 142 R N 1.572 122.077 120.500 0.009 0.000 2.152 142 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 142 R C 0.931 177.231 176.300 0.001 0.000 1.117 142 R CA 1.072 57.174 56.100 0.003 0.000 0.981 142 R CB -0.133 30.167 30.300 -0.000 0.000 0.870 142 R HN 0.367 nan 8.270 nan 0.000 0.451 143 L N -3.027 118.197 121.223 0.001 0.000 3.193 143 L HA 0.575 4.915 4.340 -0.000 0.000 0.305 143 L C 0.406 177.272 176.870 -0.006 0.000 1.299 143 L CA 0.194 55.033 54.840 -0.002 0.000 0.904 143 L CB -0.155 41.903 42.059 -0.002 0.000 1.331 143 L HN 0.298 nan 8.230 nan 0.000 0.588 144 G N 0.224 109.019 108.800 -0.009 0.000 2.395 144 G HA2 0.317 4.277 3.960 -0.000 0.000 0.201 144 G HA3 0.317 4.277 3.960 -0.000 0.000 0.201 144 G C -0.120 174.770 174.900 -0.018 0.000 1.206 144 G CA 0.009 45.096 45.100 -0.021 0.000 1.210 144 G HN 1.604 nan 8.290 nan 0.000 0.557 145 A N -1.181 121.618 122.820 -0.034 0.000 1.641 145 A HA 0.110 4.430 4.320 -0.000 0.000 0.211 145 A C 1.224 178.800 177.584 -0.014 0.000 1.300 145 A CA 1.658 53.685 52.037 -0.016 0.000 0.653 145 A CB -1.053 17.966 19.000 0.032 0.000 1.164 145 A HN 1.525 nan 8.150 nan 0.000 0.206 146 K N 0.550 120.892 120.400 -0.096 0.000 2.362 146 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 146 K C 1.160 177.879 176.600 0.198 0.000 1.046 146 K CA 1.411 57.681 56.287 -0.028 0.000 0.952 146 K CB -0.045 32.284 32.500 -0.284 0.000 0.753 146 K HN 1.631 nan 8.250 nan 0.000 0.466 147 G N 0.088 109.035 108.800 0.246 0.000 2.550 147 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 147 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 147 G C -1.722 173.320 174.900 0.236 0.000 1.402 147 G CA -0.568 44.695 45.100 0.272 0.000 0.784 147 G HN 0.069 nan 8.290 nan 0.000 0.482 148 I N -0.351 120.342 120.570 0.205 0.000 2.661 148 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 148 I C -2.089 174.152 176.117 0.207 0.000 1.734 148 I CA -0.881 60.553 61.300 0.223 0.000 1.018 148 I CB 1.978 40.082 38.000 0.173 0.000 1.532 148 I HN 0.840 nan 8.210 nan 0.000 0.488 149 K N 6.609 127.186 120.400 0.295 0.000 2.464 149 K HA 0.778 5.097 4.320 -0.000 0.000 0.253 149 K C -1.417 175.443 176.600 0.433 0.000 0.933 149 K CA -0.817 55.640 56.287 0.283 0.000 0.801 149 K CB 2.444 35.035 32.500 0.150 0.000 1.271 149 K HN 0.384 nan 8.250 nan 0.000 0.430 150 V N -1.430 118.691 119.914 0.345 0.000 2.581 150 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 150 V C -0.786 175.551 176.094 0.405 0.000 1.041 150 V CA -0.485 62.027 62.300 0.353 0.000 0.907 150 V CB 1.487 33.438 31.823 0.214 0.000 0.994 150 V HN 1.052 nan 8.190 nan 0.000 0.442 151 E N 3.347 123.803 120.200 0.427 0.000 2.580 151 E HA 0.513 4.862 4.350 -0.000 0.000 0.248 151 E C -1.024 175.752 176.600 0.294 0.000 1.018 151 E CA -0.646 56.008 56.400 0.423 0.000 0.775 151 E CB 1.921 31.924 29.700 0.504 0.000 1.378 151 E HN 1.146 nan 8.360 nan 0.000 0.401 152 V N 2.076 122.143 119.914 0.256 0.000 2.539 152 V HA 0.888 5.008 4.120 -0.000 0.000 0.292 152 V C -0.437 175.727 176.094 0.116 0.000 1.045 152 V CA 0.164 62.564 62.300 0.166 0.000 0.945 152 V CB 1.409 33.331 31.823 0.165 0.000 0.993 152 V HN 0.594 nan 8.190 nan 0.000 0.464 153 S N 2.365 118.096 115.700 0.053 0.000 2.550 153 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 153 S C -0.142 174.447 174.600 -0.020 0.000 1.145 153 S CA -0.140 58.070 58.200 0.015 0.000 0.852 153 S CB 1.190 64.417 63.200 0.045 0.000 1.119 153 S HN 2.878 nan 8.310 nan 0.000 0.465 154 G N 1.766 110.544 108.800 -0.036 0.000 3.409 154 G HA2 0.014 3.974 3.960 -0.000 0.000 0.686 154 G HA3 0.014 3.974 3.960 -0.000 0.000 0.686 154 G C -0.082 174.808 174.900 -0.017 0.000 1.017 154 G CA -0.391 44.694 45.100 -0.025 0.000 0.854 154 G HN 1.247 nan 8.290 nan 0.000 0.508 155 R N -0.777 119.728 120.500 0.007 0.000 3.301 155 R HA -0.218 4.122 4.340 -0.000 0.000 0.249 155 R C 0.544 176.902 176.300 0.095 0.000 0.964 155 R CA 1.041 57.190 56.100 0.081 0.000 0.653 155 R CB -1.295 29.139 30.300 0.223 0.000 1.043 155 R HN 0.617 nan 8.270 nan 0.000 0.454 156 L N 0.221 121.378 121.223 -0.110 0.000 2.410 156 L HA 0.211 4.550 4.340 -0.000 0.000 0.273 156 L C 1.829 178.581 176.870 -0.196 0.000 1.144 156 L CA 1.387 56.033 54.840 -0.324 0.000 0.863 156 L CB 0.897 42.413 42.059 -0.905 0.000 1.140 156 L HN 0.439 nan 8.230 nan 0.000 0.463 157 G N 1.840 110.655 108.800 0.026 0.000 2.220 157 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.269 157 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.269 157 G C 0.767 175.636 174.900 -0.051 0.000 0.977 157 G CA 0.251 45.428 45.100 0.128 0.000 0.634 157 G HN 1.752 nan 8.290 nan 0.000 0.539 158 G N -1.303 107.398 108.800 -0.165 0.000 2.851 158 G HA2 0.476 4.436 3.960 -0.000 0.000 0.272 158 G HA3 0.476 4.436 3.960 -0.000 0.000 0.272 158 G C 0.116 174.805 174.900 -0.352 0.000 1.100 158 G CA 0.858 45.529 45.100 -0.716 0.000 1.197 158 G HN 2.249 nan 8.290 nan 0.000 0.561 159 A N 0.400 123.118 122.820 -0.170 0.000 2.386 159 A HA 0.903 5.223 4.320 -0.000 0.000 0.308 159 A C 0.940 178.486 177.584 -0.063 0.000 1.128 159 A CA 0.052 52.028 52.037 -0.101 0.000 0.789 159 A CB 1.015 19.982 19.000 -0.056 0.000 1.325 159 A HN 0.365 nan 8.150 nan 0.000 0.437 160 E N -0.127 120.045 120.200 -0.046 0.000 2.150 160 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 160 E C 0.670 177.261 176.600 -0.014 0.000 0.985 160 E CA 1.067 57.451 56.400 -0.026 0.000 0.814 160 E CB -0.206 29.481 29.700 -0.022 0.000 0.752 160 E HN 0.689 nan 8.360 nan 0.000 0.466 161 I N -1.715 118.845 120.570 -0.016 0.000 2.677 161 I HA 0.448 4.618 4.170 -0.000 0.000 0.305 161 I C -0.521 175.587 176.117 -0.014 0.000 0.988 161 I CA -0.807 60.486 61.300 -0.012 0.000 1.260 161 I CB 1.517 39.512 38.000 -0.009 0.000 1.410 161 I HN -0.275 nan 8.210 nan 0.000 0.523 162 A N 5.999 128.811 122.820 -0.013 0.000 2.271 162 A HA 0.661 4.981 4.320 -0.000 0.000 0.317 162 A C 0.018 177.589 177.584 -0.022 0.000 1.245 162 A CA -0.756 51.271 52.037 -0.017 0.000 0.857 162 A CB 0.678 19.671 19.000 -0.011 0.000 1.175 162 A HN 0.919 nan 8.150 nan 0.000 0.512 163 R N 0.390 120.870 120.500 -0.033 0.000 2.596 163 R HA 0.688 5.028 4.340 -0.000 0.000 0.216 163 R C 0.686 176.977 176.300 -0.015 0.000 1.348 163 R CA 0.377 56.465 56.100 -0.020 0.000 1.009 163 R CB 0.536 30.830 30.300 -0.009 0.000 1.947 163 R HN 0.765 nan 8.270 nan 0.000 0.526 164 T N -3.220 111.347 114.554 0.022 0.000 3.207 164 T HA 0.099 4.449 4.350 -0.000 0.000 0.277 164 T C -0.531 174.277 174.700 0.181 0.000 0.865 164 T CA -0.498 61.636 62.100 0.057 0.000 0.857 164 T CB 0.185 69.056 68.868 0.005 0.000 1.240 164 T HN 0.382 nan 8.240 nan 0.000 0.618 165 E N 2.168 122.535 120.200 0.278 0.000 1.528 165 E HA -0.070 4.280 4.350 -0.000 0.000 0.362 165 E C -0.270 176.709 176.600 0.632 0.000 0.620 165 E CA 1.190 57.914 56.400 0.540 0.000 1.358 165 E CB -0.448 29.602 29.700 0.584 0.000 0.392 165 E HN 0.818 nan 8.360 nan 0.000 0.391 166 W N 2.894 124.300 121.300 0.177 0.000 2.804 166 W HA 0.707 5.367 4.660 -0.000 0.000 0.352 166 W C -0.869 175.787 176.519 0.227 0.000 1.153 166 W CA -1.309 56.146 57.345 0.184 0.000 1.119 166 W CB 1.103 30.619 29.460 0.095 0.000 1.448 166 W HN 0.385 nan 8.180 nan 0.000 0.600 167 Y N 2.562 122.703 120.300 -0.265 0.000 2.583 167 Y HA 0.274 4.824 4.550 -0.000 0.000 0.303 167 Y C 0.122 175.858 175.900 -0.273 0.000 1.108 167 Y CA -1.062 56.783 58.100 -0.425 0.000 1.252 167 Y CB 0.132 38.483 38.460 -0.182 0.000 1.114 167 Y HN 0.454 nan 8.280 nan 0.000 0.594 168 R N 2.916 123.205 120.500 -0.351 0.000 2.594 168 R HA 0.265 4.605 4.340 -0.000 0.000 0.272 168 R C -0.687 175.554 176.300 -0.099 0.000 1.074 168 R CA 0.402 56.429 56.100 -0.121 0.000 1.105 168 R CB 1.181 31.424 30.300 -0.095 0.000 1.008 168 R HN 0.795 nan 8.270 nan 0.000 0.472 169 E N 2.147 122.354 120.200 0.011 0.000 2.397 169 E HA 0.379 4.729 4.350 -0.000 0.000 0.293 169 E C -0.591 176.045 176.600 0.059 0.000 0.930 169 E CA 0.093 56.510 56.400 0.028 0.000 0.793 169 E CB 0.706 30.459 29.700 0.089 0.000 1.259 169 E HN 0.841 nan 8.360 nan 0.000 0.406 170 G N 3.965 112.794 108.800 0.047 0.000 2.709 170 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.228 170 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.228 170 G C -0.798 174.151 174.900 0.081 0.000 1.215 170 G CA -0.136 45.011 45.100 0.077 0.000 1.003 170 G HN 0.721 nan 8.290 nan 0.000 0.584 171 R N -0.726 119.860 120.500 0.142 0.000 2.518 171 R HA 0.569 4.909 4.340 -0.000 0.000 0.287 171 R C -1.791 174.537 176.300 0.048 0.000 1.135 171 R CA -0.484 55.679 56.100 0.104 0.000 0.967 171 R CB 1.760 32.153 30.300 0.154 0.000 1.212 171 R HN 0.873 nan 8.270 nan 0.000 0.422 172 V N 5.775 125.620 119.914 -0.115 0.000 2.380 172 V HA 0.347 4.467 4.120 -0.000 0.000 0.268 172 V C -2.243 173.676 176.094 -0.292 0.000 1.008 172 V CA -1.234 60.932 62.300 -0.224 0.000 0.823 172 V CB 1.407 33.178 31.823 -0.087 0.000 1.053 172 V HN 0.729 nan 8.190 nan 0.000 0.446 173 P HA 0.242 nan 4.420 nan 0.000 0.232 173 P C 0.857 178.060 177.300 -0.162 0.000 1.814 173 P CA -0.393 62.542 63.100 -0.275 0.000 1.085 173 P CB 1.038 32.548 31.700 -0.318 0.000 1.901 174 L N 2.228 123.402 121.223 -0.081 0.000 2.051 174 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 174 L C 1.561 178.429 176.870 -0.004 0.000 1.076 174 L CA 2.236 57.062 54.840 -0.023 0.000 0.758 174 L CB -1.233 40.808 42.059 -0.031 0.000 0.890 174 L HN 0.287 nan 8.230 nan 0.000 0.433 175 H N -0.763 118.256 119.070 -0.085 0.000 2.543 175 H HA 0.031 4.587 4.556 -0.000 0.000 0.286 175 H C 0.132 175.431 175.328 -0.049 0.000 1.037 175 H CA 0.947 56.959 56.048 -0.060 0.000 1.250 175 H CB -0.654 29.072 29.762 -0.060 0.000 1.373 175 H HN 0.368 nan 8.280 nan 0.000 0.580 176 T N 1.971 116.548 114.554 0.038 0.000 2.749 176 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 176 T C 1.170 175.878 174.700 0.014 0.000 0.936 176 T CA -0.541 61.569 62.100 0.017 0.000 1.060 176 T CB 1.151 70.013 68.868 -0.010 0.000 0.904 176 T HN 0.009 nan 8.240 nan 0.000 0.500 177 L N 3.323 124.557 121.223 0.017 0.000 2.005 177 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 177 L C 2.718 179.607 176.870 0.032 0.000 1.072 177 L CA 1.753 56.601 54.840 0.013 0.000 0.744 177 L CB -1.148 40.916 42.059 0.007 0.000 0.895 177 L HN 0.713 nan 8.230 nan 0.000 0.433 178 R N 0.694 121.219 120.500 0.043 0.000 2.328 178 R HA 0.067 4.407 4.340 -0.000 0.000 0.207 178 R C 0.656 177.015 176.300 0.099 0.000 1.056 178 R CA 0.586 56.721 56.100 0.059 0.000 1.016 178 R CB -0.462 29.871 30.300 0.055 0.000 0.872 178 R HN 0.204 nan 8.270 nan 0.000 0.471 179 A N 2.425 125.316 122.820 0.117 0.000 2.451 179 A HA 0.036 4.356 4.320 -0.000 0.000 0.266 179 A C -0.536 177.195 177.584 0.244 0.000 1.119 179 A CA -0.387 51.787 52.037 0.229 0.000 0.786 179 A CB 0.274 19.342 19.000 0.114 0.000 1.061 179 A HN 0.324 nan 8.150 nan 0.000 0.503 180 D N 2.390 122.959 120.400 0.282 0.000 2.434 180 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 180 D C -0.456 176.028 176.300 0.306 0.000 1.185 180 D CA 0.726 54.849 54.000 0.204 0.000 0.886 180 D CB 0.169 41.030 40.800 0.102 0.000 1.148 180 D HN 0.292 nan 8.370 nan 0.000 0.483 181 I N 3.520 124.220 120.570 0.217 0.000 2.534 181 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 181 I C -0.578 175.643 176.117 0.174 0.000 1.094 181 I CA -0.675 60.773 61.300 0.247 0.000 1.055 181 I CB 1.905 40.049 38.000 0.240 0.000 1.225 181 I HN 0.284 nan 8.210 nan 0.000 0.435 182 D N 5.623 126.121 120.400 0.163 0.000 2.193 182 D HA 0.448 5.088 4.640 -0.000 0.000 0.244 182 D C -1.337 175.014 176.300 0.086 0.000 1.064 182 D CA 0.118 54.176 54.000 0.098 0.000 0.845 182 D CB 1.202 42.038 40.800 0.060 0.000 1.148 182 D HN 0.381 nan 8.370 nan 0.000 0.464 183 Y N 2.828 123.052 120.300 -0.128 0.000 2.386 183 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 183 Y C -1.405 174.341 175.900 -0.256 0.000 1.002 183 Y CA -0.640 57.262 58.100 -0.331 0.000 1.068 183 Y CB 1.115 39.260 38.460 -0.526 0.000 1.203 183 Y HN 0.458 nan 8.280 nan 0.000 0.443 184 N N 1.581 119.619 118.700 -1.104 0.000 2.902 184 N HA 0.675 5.415 4.740 -0.000 0.000 0.268 184 N C -1.655 173.336 175.510 -0.865 0.000 1.450 184 N CA -0.779 51.761 53.050 -0.852 0.000 0.819 184 N CB 2.421 40.688 38.487 -0.365 0.000 1.540 184 N HN 0.595 nan 8.380 nan 0.000 0.545 185 T N -0.307 113.976 114.554 -0.452 0.000 2.924 185 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 185 T C -1.183 173.431 174.700 -0.144 0.000 1.045 185 T CA -0.541 61.397 62.100 -0.270 0.000 1.015 185 T CB 1.499 70.279 68.868 -0.146 0.000 1.103 185 T HN 0.248 nan 8.240 nan 0.000 0.496 186 S N 1.305 116.955 115.700 -0.083 0.000 2.461 186 S HA 0.221 4.691 4.470 -0.000 0.000 0.245 186 S C -0.914 173.685 174.600 -0.002 0.000 1.039 186 S CA -0.628 57.551 58.200 -0.035 0.000 1.077 186 S CB 0.431 63.610 63.200 -0.035 0.000 1.171 186 S HN 0.663 nan 8.310 nan 0.000 0.433 187 E N 2.037 122.251 120.200 0.023 0.000 2.398 187 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 187 E C -0.048 176.601 176.600 0.083 0.000 1.046 187 E CA -0.105 56.319 56.400 0.039 0.000 0.908 187 E CB 0.818 30.560 29.700 0.069 0.000 0.963 187 E HN 0.565 nan 8.360 nan 0.000 0.431 188 A N 3.198 126.043 122.820 0.042 0.000 2.323 188 A HA 0.289 4.609 4.320 -0.000 0.000 0.305 188 A C -1.305 176.294 177.584 0.024 0.000 1.275 188 A CA -0.747 51.326 52.037 0.060 0.000 0.804 188 A CB 0.238 19.243 19.000 0.009 0.000 1.152 188 A HN 0.582 nan 8.150 nan 0.000 0.487 189 H N 2.420 121.441 119.070 -0.081 0.000 3.224 189 H HA 0.256 4.812 4.556 -0.000 0.000 0.265 189 H C 1.273 176.511 175.328 -0.151 0.000 1.461 189 H CA 0.889 56.876 56.048 -0.102 0.000 1.509 189 H CB -0.207 29.512 29.762 -0.070 0.000 1.686 189 H HN 0.674 nan 8.280 nan 0.000 0.514 190 T N -1.221 113.216 114.554 -0.196 0.000 2.868 190 T HA 0.021 4.371 4.350 -0.000 0.000 0.292 190 T C 1.508 175.964 174.700 -0.406 0.000 1.028 190 T CA -0.395 61.475 62.100 -0.383 0.000 1.059 190 T CB 0.890 69.295 68.868 -0.772 0.000 0.991 190 T HN 0.563 nan 8.240 nan 0.000 0.531 191 T N -0.630 113.724 114.554 -0.334 0.000 3.427 191 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 191 T C 0.547 175.268 174.700 0.035 0.000 1.172 191 T CA 0.699 62.756 62.100 -0.072 0.000 1.018 191 T CB -1.305 67.611 68.868 0.079 0.000 0.981 191 T HN 1.008 nan 8.240 nan 0.000 0.555 192 Y N -3.418 116.888 120.300 0.009 0.000 2.937 192 Y HA 0.554 5.104 4.550 -0.000 0.000 0.316 192 Y C 0.374 176.266 175.900 -0.013 0.000 0.925 192 Y CA -1.041 57.059 58.100 -0.000 0.000 1.110 192 Y CB 0.013 38.472 38.460 -0.000 0.000 1.436 192 Y HN 0.328 nan 8.280 nan 0.000 0.573 193 G N 0.209 108.802 108.800 -0.345 0.000 2.650 193 G HA2 0.547 4.507 3.960 -0.000 0.000 0.310 193 G HA3 0.547 4.507 3.960 -0.000 0.000 0.310 193 G C -2.052 172.690 174.900 -0.263 0.000 1.270 193 G CA -0.385 44.605 45.100 -0.183 0.000 0.810 193 G HN 0.178 nan 8.290 nan 0.000 0.493 194 V N 1.227 121.022 119.914 -0.199 0.000 2.501 194 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 194 V C -0.431 175.577 176.094 -0.143 0.000 1.004 194 V CA -0.317 61.845 62.300 -0.230 0.000 0.862 194 V CB 1.044 32.684 31.823 -0.304 0.000 1.035 194 V HN 0.557 nan 8.190 nan 0.000 0.448 195 I N 4.187 124.687 120.570 -0.117 0.000 2.322 195 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 195 I C 1.288 177.386 176.117 -0.032 0.000 1.060 195 I CA 0.084 61.348 61.300 -0.060 0.000 1.309 195 I CB 0.979 38.951 38.000 -0.047 0.000 1.415 195 I HN 0.641 nan 8.210 nan 0.000 0.492 196 G N 6.009 114.797 108.800 -0.019 0.000 2.378 196 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 196 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 196 G C -0.354 174.563 174.900 0.028 0.000 1.270 196 G CA -0.180 44.920 45.100 0.001 0.000 0.876 196 G HN 0.386 nan 8.290 nan 0.000 0.521 197 V N 3.178 123.104 119.914 0.019 0.000 2.555 197 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 197 V C -0.041 176.046 176.094 -0.012 0.000 1.038 197 V CA -0.735 61.586 62.300 0.034 0.000 0.887 197 V CB 1.904 33.742 31.823 0.024 0.000 0.991 197 V HN 0.734 nan 8.190 nan 0.000 0.434 198 K N 3.086 123.507 120.400 0.034 0.000 2.468 198 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 198 K C -1.594 174.988 176.600 -0.030 0.000 0.932 198 K CA -0.694 55.536 56.287 -0.094 0.000 0.794 198 K CB 2.794 35.330 32.500 0.061 0.000 1.241 198 K HN 0.493 nan 8.250 nan 0.000 0.428 199 V N 2.153 121.893 119.914 -0.290 0.000 2.686 199 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 199 V C -1.661 174.390 176.094 -0.072 0.000 1.065 199 V CA -0.549 61.750 62.300 -0.001 0.000 0.894 199 V CB 1.346 33.186 31.823 0.029 0.000 1.004 199 V HN 0.766 nan 8.190 nan 0.000 0.424 200 W N 5.597 127.008 121.300 0.185 0.000 2.551 200 W HA 0.722 5.382 4.660 -0.000 0.000 0.330 200 W C -0.711 175.899 176.519 0.152 0.000 1.063 200 W CA -0.865 56.597 57.345 0.196 0.000 1.222 200 W CB 2.196 31.760 29.460 0.175 0.000 1.349 200 W HN 0.508 nan 8.180 nan 0.000 0.536 201 I N 3.507 124.288 120.570 0.351 0.000 2.497 201 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 201 I C -0.875 175.428 176.117 0.309 0.000 1.060 201 I CA -0.779 60.681 61.300 0.268 0.000 1.071 201 I CB 1.472 39.567 38.000 0.157 0.000 1.216 201 I HN 0.101 nan 8.210 nan 0.000 0.442 202 F N 7.287 127.317 119.950 0.134 0.000 2.421 202 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 202 F C 0.746 176.589 175.800 0.072 0.000 1.115 202 F CA -0.252 57.809 58.000 0.103 0.000 1.160 202 F CB 0.844 39.897 39.000 0.089 0.000 1.123 202 F HN 0.386 nan 8.300 nan 0.000 0.508 203 K N 3.347 123.594 120.400 -0.255 0.000 2.313 203 K HA 0.472 4.791 4.320 -0.000 0.000 0.197 203 K C 1.039 177.287 176.600 -0.588 0.000 1.061 203 K CA 0.459 56.542 56.287 -0.341 0.000 0.980 203 K CB 0.529 32.969 32.500 -0.101 0.000 0.888 203 K HN 0.887 nan 8.250 nan 0.000 0.502 204 G N 0.292 108.674 108.800 -0.696 0.000 2.011 204 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.054 204 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.054 204 G C -0.551 174.362 174.900 0.021 0.000 0.853 204 G CA -0.523 44.227 45.100 -0.583 0.000 1.135 204 G HN -0.007 nan 8.290 nan 0.000 0.372 205 E N 0.177 120.382 120.200 0.008 0.000 3.365 205 E HA 0.391 4.741 4.350 -0.000 0.000 0.512 205 E C 1.330 177.976 176.600 0.076 0.000 0.257 205 E CA -0.371 56.072 56.400 0.071 0.000 2.955 205 E CB -0.171 29.549 29.700 0.034 0.000 2.314 205 E HN 0.529 nan 8.360 nan 0.000 0.394 206 I N 0.000 120.601 120.570 0.051 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.328 61.300 0.047 0.000 1.566 206 I CB 0.000 38.020 38.000 0.034 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494