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 2wwb_1_L DATA FIRST_RESID 1 DATA SEQUENCE MAKQSLDVSS DRRKARKAYF TAPSSQRRVL LSAPLSKELR AQYGIKALPI DATA SEQUENCE RRDDEVLVVR GSKKGQEGKI SSVYRLKFAV QVDKVTKEKV NGASVPINLH DATA SEQUENCE PSKLVITKLH LDKDRKALIQ RKGGKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.079 0.000 1.302 2 A N 1.943 124.730 122.820 -0.054 0.000 2.425 2 A HA 0.411 4.731 4.320 -0.000 0.000 0.242 2 A C -0.299 177.268 177.584 -0.029 0.000 1.077 2 A CA 0.208 52.221 52.037 -0.040 0.000 0.781 2 A CB 0.207 19.183 19.000 -0.040 0.000 1.020 2 A HN 0.419 nan 8.150 nan 0.000 0.494 3 K N 0.738 121.125 120.400 -0.022 0.000 2.118 3 K HA 0.239 4.559 4.320 -0.000 0.000 0.267 3 K C 0.395 176.987 176.600 -0.013 0.000 0.991 3 K CA -0.382 55.895 56.287 -0.016 0.000 0.916 3 K CB 0.602 33.094 32.500 -0.013 0.000 1.041 3 K HN 0.894 nan 8.250 nan 0.000 0.455 4 Q N 1.120 120.914 119.800 -0.011 0.000 2.421 4 Q HA 0.204 4.544 4.340 -0.000 0.000 0.255 4 Q C -0.685 175.311 176.000 -0.006 0.000 1.013 4 Q CA -0.279 55.519 55.803 -0.008 0.000 0.895 4 Q CB 1.289 30.023 28.738 -0.006 0.000 1.271 4 Q HN 0.349 nan 8.270 nan 0.000 0.460 5 S N 1.087 116.785 115.700 -0.004 0.000 2.565 5 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 5 S C -1.068 173.530 174.600 -0.002 0.000 1.153 5 S CA -0.316 57.882 58.200 -0.003 0.000 0.835 5 S CB 1.652 64.850 63.200 -0.002 0.000 1.122 5 S HN 0.793 nan 8.310 nan 0.000 0.462 6 L N 2.540 123.762 121.223 -0.001 0.000 1.309 6 L HA 0.460 4.800 4.340 -0.000 0.000 0.043 6 L C -0.785 176.086 176.870 0.001 0.000 1.618 6 L CA 0.839 55.679 54.840 0.000 0.000 1.058 6 L CB -0.714 41.345 42.059 0.000 0.000 2.052 6 L HN 0.742 nan 8.230 nan 0.000 0.418 7 D N 0.785 121.186 120.400 0.002 0.000 2.383 7 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 7 D C -0.014 176.288 176.300 0.003 0.000 1.166 7 D CA 0.414 54.416 54.000 0.004 0.000 0.879 7 D CB 0.953 41.755 40.800 0.005 0.000 1.164 7 D HN 0.161 nan 8.370 nan 0.000 0.462 8 V N 3.284 123.200 119.914 0.004 0.000 2.776 8 V HA 0.176 4.296 4.120 -0.000 0.000 0.332 8 V C 0.295 176.393 176.094 0.006 0.000 1.201 8 V CA -0.573 61.729 62.300 0.004 0.000 1.401 8 V CB 0.056 31.881 31.823 0.004 0.000 1.552 8 V HN 0.508 nan 8.190 nan 0.000 0.605 9 S N 1.093 116.797 115.700 0.007 0.000 2.414 9 S HA 0.138 4.608 4.470 -0.000 0.000 0.290 9 S C 1.544 176.149 174.600 0.008 0.000 1.160 9 S CA 0.297 58.503 58.200 0.010 0.000 1.069 9 S CB 1.113 64.321 63.200 0.013 0.000 1.012 9 S HN 0.692 nan 8.310 nan 0.000 0.510 10 S N 2.789 118.494 115.700 0.009 0.000 2.404 10 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 10 S C 0.523 175.129 174.600 0.010 0.000 1.046 10 S CA 1.961 60.166 58.200 0.009 0.000 1.135 10 S CB -0.087 63.120 63.200 0.011 0.000 1.056 10 S HN 0.913 nan 8.310 nan 0.000 0.426 11 D N -3.082 117.328 120.400 0.015 0.000 3.151 11 D HA 0.097 4.736 4.640 -0.000 0.000 0.281 11 D C -0.337 175.982 176.300 0.032 0.000 1.014 11 D CA -0.441 53.573 54.000 0.023 0.000 0.737 11 D CB 0.152 40.966 40.800 0.022 0.000 2.023 11 D HN 0.028 nan 8.370 nan 0.000 0.481 12 R N 1.337 121.866 120.500 0.049 0.000 2.275 12 R HA 0.254 4.594 4.340 -0.000 0.000 0.199 12 R C 1.925 178.281 176.300 0.094 0.000 0.989 12 R CA 1.181 57.327 56.100 0.077 0.000 1.016 12 R CB -0.067 30.289 30.300 0.093 0.000 0.918 12 R HN 0.382 nan 8.270 nan 0.000 0.473 13 R N -0.189 120.353 120.500 0.069 0.000 2.115 13 R HA -0.092 4.248 4.340 -0.000 0.000 0.226 13 R C 1.449 177.785 176.300 0.060 0.000 1.100 13 R CA 1.312 57.455 56.100 0.071 0.000 0.980 13 R CB 0.017 30.345 30.300 0.047 0.000 0.875 13 R HN -0.077 nan 8.270 nan 0.000 0.445 14 K N 0.651 121.069 120.400 0.030 0.000 2.097 14 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 14 K C 1.646 178.226 176.600 -0.033 0.000 1.050 14 K CA 1.711 58.000 56.287 0.004 0.000 0.938 14 K CB -0.325 32.171 32.500 -0.006 0.000 0.718 14 K HN 0.221 nan 8.250 nan 0.000 0.442 15 A N 0.607 123.396 122.820 -0.052 0.000 1.930 15 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 15 A C 2.136 179.586 177.584 -0.224 0.000 1.175 15 A CA 1.389 53.297 52.037 -0.215 0.000 0.627 15 A CB -0.399 18.508 19.000 -0.156 0.000 0.815 15 A HN 0.324 nan 8.150 nan 0.000 0.443 16 R N -0.351 120.230 120.500 0.136 0.000 2.115 16 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 16 R C 2.064 178.564 176.300 0.334 0.000 1.111 16 R CA 1.460 57.814 56.100 0.424 0.000 0.976 16 R CB -0.191 30.342 30.300 0.388 0.000 0.870 16 R HN 0.495 nan 8.270 nan 0.000 0.445 17 K N 0.191 120.682 120.400 0.152 0.000 2.097 17 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 17 K C 2.075 178.732 176.600 0.096 0.000 1.049 17 K CA 1.440 57.797 56.287 0.116 0.000 0.933 17 K CB -0.083 32.452 32.500 0.058 0.000 0.717 17 K HN 0.128 nan 8.250 nan 0.000 0.442 18 A N 0.357 123.189 122.820 0.019 0.000 1.898 18 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 18 A C 1.788 179.476 177.584 0.173 0.000 1.181 18 A CA 1.230 53.283 52.037 0.027 0.000 0.620 18 A CB -0.637 18.297 19.000 -0.110 0.000 0.819 18 A HN 0.239 nan 8.150 nan 0.000 0.442 19 Y N -2.117 118.228 120.300 0.076 0.000 2.314 19 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 19 Y C 1.670 177.255 175.900 -0.526 0.000 1.129 19 Y CA 1.053 58.966 58.100 -0.311 0.000 1.201 19 Y CB -0.353 37.703 38.460 -0.673 0.000 0.999 19 Y HN 0.371 nan 8.280 nan 0.000 0.541 20 F N -2.547 117.517 119.950 0.189 0.000 2.819 20 F HA 0.169 4.696 4.527 -0.000 0.000 0.325 20 F C 0.918 176.762 175.800 0.073 0.000 1.041 20 F CA -0.101 57.959 58.000 0.100 0.000 1.184 20 F CB 0.127 39.179 39.000 0.087 0.000 1.019 20 F HN -0.374 nan 8.300 nan 0.000 0.590 21 T N 0.346 115.042 114.554 0.236 0.000 2.881 21 T HA 0.568 4.918 4.350 -0.000 0.000 0.278 21 T C 0.400 175.168 174.700 0.113 0.000 0.982 21 T CA 0.045 62.233 62.100 0.148 0.000 0.989 21 T CB 1.275 70.213 68.868 0.116 0.000 1.058 21 T HN 0.301 nan 8.240 nan 0.000 0.529 22 A N 1.167 124.037 122.820 0.082 0.000 2.740 22 A HA -0.047 4.273 4.320 -0.000 0.000 0.291 22 A C -2.202 175.421 177.584 0.065 0.000 1.432 22 A CA -0.777 51.299 52.037 0.066 0.000 0.728 22 A CB -2.510 16.527 19.000 0.061 0.000 1.091 22 A HN 0.554 nan 8.150 nan 0.000 0.431 23 P HA 0.017 nan 4.420 nan 0.000 0.276 23 P C 1.612 178.934 177.300 0.037 0.000 1.300 23 P CA 0.734 63.862 63.100 0.046 0.000 0.909 23 P CB 0.235 31.959 31.700 0.039 0.000 1.036 24 S N -0.877 114.840 115.700 0.029 0.000 2.409 24 S HA -0.191 4.278 4.470 -0.000 0.000 0.237 24 S C 1.445 176.053 174.600 0.014 0.000 1.060 24 S CA 2.201 60.413 58.200 0.020 0.000 1.052 24 S CB -0.873 62.333 63.200 0.010 0.000 0.871 24 S HN 0.488 nan 8.310 nan 0.000 0.465 25 S N 0.055 115.762 115.700 0.011 0.000 2.577 25 S HA 0.239 4.709 4.470 -0.000 0.000 0.219 25 S C 1.029 175.632 174.600 0.005 0.000 0.962 25 S CA -0.274 57.928 58.200 0.004 0.000 0.921 25 S CB 0.302 63.503 63.200 0.002 0.000 0.789 25 S HN 0.431 nan 8.310 nan 0.000 0.497 26 Q N 0.047 119.855 119.800 0.013 0.000 2.149 26 Q HA 0.262 4.602 4.340 -0.000 0.000 0.221 26 Q C 1.020 177.029 176.000 0.016 0.000 0.807 26 Q CA -0.201 55.608 55.803 0.010 0.000 1.000 26 Q CB 0.438 29.184 28.738 0.014 0.000 1.157 26 Q HN 0.141 nan 8.270 nan 0.000 0.487 27 R N 0.777 121.295 120.500 0.028 0.000 2.275 27 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 27 R C 1.938 178.239 176.300 0.003 0.000 0.989 27 R CA 0.305 56.427 56.100 0.037 0.000 1.016 27 R CB -0.153 30.187 30.300 0.066 0.000 0.918 27 R HN 0.211 nan 8.270 nan 0.000 0.473 28 R N 1.315 121.811 120.500 -0.006 0.000 2.105 28 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 28 R C 1.447 177.728 176.300 -0.031 0.000 1.135 28 R CA 1.486 57.574 56.100 -0.019 0.000 0.967 28 R CB -0.593 29.697 30.300 -0.017 0.000 0.861 28 R HN 0.019 nan 8.270 nan 0.000 0.442 29 V N 1.588 121.481 119.914 -0.035 0.000 2.427 29 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 29 V C 2.311 178.354 176.094 -0.086 0.000 1.051 29 V CA 1.515 63.783 62.300 -0.052 0.000 1.048 29 V CB -0.335 31.458 31.823 -0.050 0.000 0.666 29 V HN 0.253 nan 8.190 nan 0.000 0.456 30 L N -0.623 120.538 121.223 -0.103 0.000 2.628 30 L HA 0.243 4.583 4.340 -0.000 0.000 0.229 30 L C 1.194 177.973 176.870 -0.151 0.000 1.137 30 L CA 0.260 54.984 54.840 -0.193 0.000 0.909 30 L CB 0.045 41.938 42.059 -0.277 0.000 1.137 30 L HN 0.278 nan 8.230 nan 0.000 0.470 31 L N -0.293 120.883 121.223 -0.078 0.000 2.965 31 L HA 0.209 4.549 4.340 -0.000 0.000 0.254 31 L C 0.609 177.449 176.870 -0.050 0.000 1.220 31 L CA -0.050 54.759 54.840 -0.052 0.000 1.023 31 L CB 0.321 42.363 42.059 -0.028 0.000 1.355 31 L HN 0.197 nan 8.230 nan 0.000 0.545 32 S N -0.053 115.611 115.700 -0.060 0.000 2.475 32 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 32 S C -0.292 174.288 174.600 -0.034 0.000 1.119 32 S CA -0.541 57.634 58.200 -0.042 0.000 1.085 32 S CB 2.695 65.872 63.200 -0.038 0.000 1.028 32 S HN 0.142 nan 8.310 nan 0.000 0.489 33 A N 3.139 125.950 122.820 -0.015 0.000 2.435 33 A HA 0.873 5.193 4.320 -0.000 0.000 0.304 33 A C -2.895 174.691 177.584 0.004 0.000 1.064 33 A CA -2.264 49.773 52.037 -0.000 0.000 0.727 33 A CB 0.852 19.857 19.000 0.008 0.000 1.284 33 A HN 0.703 nan 8.150 nan 0.000 0.415 34 P HA 0.110 nan 4.420 nan 0.000 0.265 34 P C -0.284 177.027 177.300 0.019 0.000 1.187 34 P CA 0.359 63.467 63.100 0.012 0.000 0.766 34 P CB 0.439 32.146 31.700 0.012 0.000 0.820 35 L N 1.496 122.735 121.223 0.025 0.000 2.479 35 L HA 0.114 4.454 4.340 -0.000 0.000 0.248 35 L C 2.016 178.904 176.870 0.030 0.000 1.205 35 L CA -0.236 54.626 54.840 0.037 0.000 0.817 35 L CB 0.100 42.192 42.059 0.056 0.000 1.162 35 L HN 0.529 nan 8.230 nan 0.000 0.486 36 S N 0.457 116.177 115.700 0.033 0.000 2.229 36 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 36 S C 0.658 175.269 174.600 0.018 0.000 1.316 36 S CA -0.098 58.116 58.200 0.023 0.000 1.002 36 S CB 0.181 63.394 63.200 0.022 0.000 0.854 36 S HN 0.671 nan 8.310 nan 0.000 0.451 37 K N 0.008 120.414 120.400 0.010 0.000 2.435 37 K HA 0.291 4.610 4.320 -0.000 0.000 0.199 37 K C 1.439 178.035 176.600 -0.005 0.000 1.153 37 K CA 0.359 56.648 56.287 0.003 0.000 0.974 37 K CB -0.314 32.186 32.500 0.000 0.000 0.997 37 K HN 0.512 nan 8.250 nan 0.000 0.547 38 E N 1.541 121.737 120.200 -0.006 0.000 2.076 38 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 38 E C 1.569 178.148 176.600 -0.036 0.000 0.979 38 E CA 0.807 57.194 56.400 -0.021 0.000 0.807 38 E CB -0.181 29.509 29.700 -0.017 0.000 0.761 38 E HN 0.046 nan 8.360 nan 0.000 0.454 39 L N 0.140 121.361 121.223 -0.002 0.000 2.529 39 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 39 L C 2.049 178.954 176.870 0.059 0.000 1.113 39 L CA 0.504 55.357 54.840 0.022 0.000 0.861 39 L CB -0.006 42.121 42.059 0.112 0.000 1.012 39 L HN -0.042 nan 8.230 nan 0.000 0.461 40 R N -0.169 120.352 120.500 0.036 0.000 2.075 40 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 40 R C 2.277 178.578 176.300 0.002 0.000 1.126 40 R CA 1.292 57.414 56.100 0.038 0.000 0.963 40 R CB -0.279 30.035 30.300 0.024 0.000 0.858 40 R HN 0.372 nan 8.270 nan 0.000 0.435 41 A N 0.557 123.355 122.820 -0.037 0.000 1.930 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 41 A C 2.016 179.526 177.584 -0.123 0.000 1.175 41 A CA 1.094 53.095 52.037 -0.061 0.000 0.627 41 A CB -0.385 18.581 19.000 -0.058 0.000 0.815 41 A HN 0.343 nan 8.150 nan 0.000 0.443 42 Q N -2.053 117.610 119.800 -0.228 0.000 2.124 42 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 42 Q C 0.892 176.490 176.000 -0.671 0.000 0.977 42 Q CA 1.850 57.360 55.803 -0.488 0.000 0.850 42 Q CB -0.091 28.245 28.738 -0.670 0.000 0.901 42 Q HN 0.779 nan 8.270 nan 0.000 0.429 43 Y N -2.324 117.975 120.300 -0.001 0.000 2.500 43 Y HA 0.346 4.896 4.550 -0.000 0.000 0.246 43 Y C 1.214 177.113 175.900 -0.001 0.000 1.146 43 Y CA 0.187 58.286 58.100 -0.001 0.000 1.230 43 Y CB 1.218 39.678 38.460 0.000 0.000 1.214 43 Y HN 0.205 nan 8.280 nan 0.000 0.526 44 G N 0.624 109.466 108.800 0.071 0.000 2.162 44 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.260 44 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.260 44 G C 0.586 175.520 174.900 0.057 0.000 0.976 44 G CA 0.874 46.003 45.100 0.047 0.000 0.655 44 G HN 0.347 nan 8.290 nan 0.000 0.533 45 I N -1.606 119.015 120.570 0.085 0.000 6.716 45 I HA 0.576 4.746 4.170 -0.000 0.000 0.217 45 I C 1.587 177.731 176.117 0.045 0.000 0.799 45 I CA 0.479 61.817 61.300 0.063 0.000 2.008 45 I CB 0.336 38.377 38.000 0.068 0.000 1.333 45 I HN 0.091 nan 8.210 nan 0.000 0.480 46 K N -0.946 119.478 120.400 0.041 0.000 2.623 46 K HA 0.353 4.673 4.320 -0.000 0.000 0.162 46 K C -0.820 175.794 176.600 0.023 0.000 2.231 46 K CA 0.513 56.816 56.287 0.026 0.000 1.364 46 K CB 0.725 33.234 32.500 0.015 0.000 2.500 46 K HN 0.617 nan 8.250 nan 0.000 0.525 47 A N 0.702 123.533 122.820 0.018 0.000 2.599 47 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 47 A C -2.206 175.379 177.584 0.002 0.000 1.101 47 A CA -0.541 51.501 52.037 0.009 0.000 0.674 47 A CB 1.759 20.759 19.000 -0.001 0.000 1.277 47 A HN 0.083 nan 8.150 nan 0.000 0.419 48 L N 0.868 122.087 121.223 -0.007 0.000 2.482 48 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 48 L C -2.604 174.251 176.870 -0.025 0.000 0.957 48 L CA -1.458 53.371 54.840 -0.019 0.000 0.836 48 L CB 2.567 44.614 42.059 -0.020 0.000 1.324 48 L HN 0.528 nan 8.230 nan 0.000 0.406 49 P HA 0.090 nan 4.420 nan 0.000 0.263 49 P C -0.038 177.241 177.300 -0.036 0.000 1.195 49 P CA 0.269 63.349 63.100 -0.034 0.000 0.762 49 P CB 0.353 32.033 31.700 -0.033 0.000 0.799 50 I N 2.981 123.529 120.570 -0.036 0.000 2.752 50 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 50 I C 1.497 177.583 176.117 -0.052 0.000 1.188 50 I CA 0.280 61.556 61.300 -0.039 0.000 1.427 50 I CB 0.208 38.185 38.000 -0.037 0.000 1.365 50 I HN 0.335 nan 8.210 nan 0.000 0.585 51 R N 4.507 124.970 120.500 -0.061 0.000 2.596 51 R HA 0.290 4.630 4.340 -0.000 0.000 0.267 51 R C 0.701 176.935 176.300 -0.110 0.000 1.026 51 R CA -0.411 55.634 56.100 -0.092 0.000 1.087 51 R CB 0.809 31.044 30.300 -0.108 0.000 1.132 51 R HN 0.444 nan 8.270 nan 0.000 0.531 52 R N 0.911 121.326 120.500 -0.142 0.000 2.325 52 R HA 0.041 4.380 4.340 -0.000 0.000 0.214 52 R C -0.533 175.679 176.300 -0.147 0.000 0.961 52 R CA 0.737 56.756 56.100 -0.135 0.000 1.086 52 R CB 0.270 30.491 30.300 -0.133 0.000 1.037 52 R HN 0.603 nan 8.270 nan 0.000 0.493 53 D N -0.914 119.375 120.400 -0.184 0.000 2.480 53 D HA 0.023 4.663 4.640 -0.000 0.000 0.276 53 D C -0.747 175.504 176.300 -0.081 0.000 1.294 53 D CA -0.158 53.724 54.000 -0.197 0.000 0.829 53 D CB 0.656 41.145 40.800 -0.519 0.000 1.242 53 D HN 0.069 nan 8.370 nan 0.000 0.513 54 D N 1.991 122.359 120.400 -0.054 0.000 2.399 54 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 54 D C 0.478 176.781 176.300 0.005 0.000 1.133 54 D CA 0.664 54.670 54.000 0.009 0.000 0.890 54 D CB 1.280 42.081 40.800 0.002 0.000 1.201 54 D HN 0.029 nan 8.370 nan 0.000 0.432 55 E N 0.176 120.390 120.200 0.023 0.000 2.195 55 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 55 E C -0.868 175.743 176.600 0.018 0.000 0.923 55 E CA -0.922 55.489 56.400 0.019 0.000 0.790 55 E CB 2.215 31.930 29.700 0.026 0.000 1.155 55 E HN 0.056 nan 8.360 nan 0.000 0.402 56 V N 3.232 123.154 119.914 0.014 0.000 2.932 56 V HA 0.320 4.440 4.120 -0.000 0.000 0.307 56 V C -1.041 175.063 176.094 0.015 0.000 1.147 56 V CA -1.067 61.242 62.300 0.014 0.000 0.951 56 V CB 2.024 33.854 31.823 0.010 0.000 1.031 56 V HN 0.482 nan 8.190 nan 0.000 0.426 57 L N 3.567 124.801 121.223 0.017 0.000 2.342 57 L HA 0.885 5.225 4.340 -0.000 0.000 0.271 57 L C -0.555 176.326 176.870 0.018 0.000 1.008 57 L CA -0.720 54.130 54.840 0.016 0.000 0.818 57 L CB 1.581 43.649 42.059 0.015 0.000 1.296 57 L HN 0.390 nan 8.230 nan 0.000 0.427 58 V N 3.793 123.718 119.914 0.018 0.000 2.546 58 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 58 V C 1.081 177.184 176.094 0.015 0.000 1.050 58 V CA -0.234 62.078 62.300 0.020 0.000 0.981 58 V CB 1.492 33.327 31.823 0.021 0.000 0.990 58 V HN 0.790 nan 8.190 nan 0.000 0.474 59 V N 3.448 123.370 119.914 0.014 0.000 3.251 59 V HA 0.269 4.389 4.120 -0.000 0.000 0.239 59 V C 0.714 176.810 176.094 0.003 0.000 1.332 59 V CA 0.210 62.515 62.300 0.009 0.000 1.224 59 V CB 0.321 32.150 31.823 0.009 0.000 1.004 59 V HN 0.764 nan 8.190 nan 0.000 0.464 60 R N 1.062 121.562 120.500 0.000 0.000 2.629 60 R HA 0.650 4.990 4.340 -0.000 0.000 0.277 60 R C -0.049 176.242 176.300 -0.014 0.000 1.637 60 R CA 0.417 56.510 56.100 -0.012 0.000 1.663 60 R CB 1.303 31.587 30.300 -0.027 0.000 1.228 60 R HN 0.440 nan 8.270 nan 0.000 0.632 61 G N -0.492 108.304 108.800 -0.005 0.000 2.896 61 G HA2 0.141 4.101 3.960 -0.000 0.000 0.247 61 G HA3 0.141 4.101 3.960 -0.000 0.000 0.247 61 G C 0.095 174.995 174.900 -0.001 0.000 1.187 61 G CA -0.224 44.874 45.100 -0.004 0.000 0.837 61 G HN 0.119 nan 8.290 nan 0.000 0.559 62 S N -0.792 114.910 115.700 0.003 0.000 2.540 62 S HA 0.257 4.727 4.470 -0.000 0.000 0.218 62 S C 0.576 175.180 174.600 0.006 0.000 0.977 62 S CA 0.063 58.265 58.200 0.004 0.000 0.918 62 S CB 0.299 63.501 63.200 0.004 0.000 0.806 62 S HN 0.247 nan 8.310 nan 0.000 0.496 63 K N 2.040 122.445 120.400 0.009 0.000 2.861 63 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 63 K C 0.616 177.222 176.600 0.011 0.000 1.112 63 K CA -0.134 56.159 56.287 0.011 0.000 1.076 63 K CB 0.630 33.139 32.500 0.015 0.000 0.853 63 K HN 0.317 nan 8.250 nan 0.000 0.463 64 K N 0.497 120.902 120.400 0.008 0.000 2.630 64 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 64 K C 0.178 176.783 176.600 0.008 0.000 1.024 64 K CA 0.262 56.554 56.287 0.007 0.000 1.157 64 K CB -0.436 32.066 32.500 0.004 0.000 0.899 64 K HN 0.159 nan 8.250 nan 0.000 0.501 65 G N 1.509 110.315 108.800 0.009 0.000 5.114 65 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 65 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 65 G C -1.142 173.764 174.900 0.010 0.000 1.021 65 G CA -0.691 44.415 45.100 0.009 0.000 0.608 65 G HN 0.386 nan 8.290 nan 0.000 0.360 66 Q N -0.292 119.515 119.800 0.012 0.000 2.365 66 Q HA 0.695 5.035 4.340 -0.000 0.000 0.269 66 Q C -0.918 175.090 176.000 0.013 0.000 1.061 66 Q CA -0.932 54.878 55.803 0.012 0.000 0.816 66 Q CB 2.374 31.120 28.738 0.013 0.000 1.325 66 Q HN 0.191 nan 8.270 nan 0.000 0.446 67 E N 0.363 120.570 120.200 0.012 0.000 2.280 67 E HA 0.738 5.088 4.350 -0.000 0.000 0.261 67 E C -0.420 176.187 176.600 0.013 0.000 1.088 67 E CA -0.704 55.704 56.400 0.013 0.000 0.915 67 E CB 1.531 31.239 29.700 0.013 0.000 1.141 67 E HN 0.828 nan 8.360 nan 0.000 0.433 68 G N 0.825 109.633 108.800 0.012 0.000 2.384 68 G HA2 0.105 4.065 3.960 -0.000 0.000 0.300 68 G HA3 0.105 4.065 3.960 -0.000 0.000 0.300 68 G C -1.365 173.540 174.900 0.007 0.000 1.582 68 G CA -0.982 44.124 45.100 0.010 0.000 0.875 68 G HN 0.263 nan 8.290 nan 0.000 0.628 69 K N 0.091 120.493 120.400 0.004 0.000 2.414 69 K HA 0.251 4.571 4.320 -0.000 0.000 0.272 69 K C 0.293 176.884 176.600 -0.015 0.000 0.993 69 K CA 0.057 56.341 56.287 -0.005 0.000 0.964 69 K CB 1.101 33.597 32.500 -0.007 0.000 0.925 69 K HN 0.343 nan 8.250 nan 0.000 0.487 70 I N 2.936 123.488 120.570 -0.030 0.000 2.379 70 I HA -0.100 4.070 4.170 -0.000 0.000 0.290 70 I C 1.448 177.530 176.117 -0.057 0.000 1.063 70 I CA 0.128 61.403 61.300 -0.041 0.000 1.351 70 I CB 1.139 39.108 38.000 -0.052 0.000 1.410 70 I HN 0.780 nan 8.210 nan 0.000 0.505 71 S N 3.245 118.916 115.700 -0.048 0.000 2.414 71 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 71 S C 0.776 175.319 174.600 -0.095 0.000 1.022 71 S CA 0.074 58.244 58.200 -0.051 0.000 0.958 71 S CB 0.196 63.385 63.200 -0.018 0.000 0.797 71 S HN 0.615 nan 8.310 nan 0.000 0.493 72 S N -1.125 114.483 115.700 -0.154 0.000 2.567 72 S HA 0.619 5.088 4.470 -0.000 0.000 0.270 72 S C -1.997 172.357 174.600 -0.410 0.000 1.152 72 S CA -0.308 57.701 58.200 -0.319 0.000 0.835 72 S CB 1.786 64.720 63.200 -0.444 0.000 1.115 72 S HN 0.732 nan 8.310 nan 0.000 0.459 73 V N 3.571 123.170 119.914 -0.525 0.000 2.851 73 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 73 V C -2.329 173.487 176.094 -0.464 0.000 1.129 73 V CA -0.451 61.600 62.300 -0.414 0.000 0.932 73 V CB 1.754 33.479 31.823 -0.162 0.000 1.024 73 V HN 0.937 nan 8.190 nan 0.000 0.426 74 Y N 6.158 126.461 120.300 0.005 0.000 2.331 74 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 74 Y C 1.443 177.342 175.900 -0.002 0.000 0.992 74 Y CA -0.437 57.658 58.100 -0.008 0.000 1.121 74 Y CB 1.860 40.306 38.460 -0.023 0.000 1.184 74 Y HN 0.782 nan 8.280 nan 0.000 0.469 75 R N 0.946 121.521 120.500 0.126 0.000 2.073 75 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 75 R C 0.767 177.100 176.300 0.055 0.000 1.120 75 R CA 1.390 57.539 56.100 0.080 0.000 0.967 75 R CB -0.373 29.959 30.300 0.053 0.000 0.862 75 R HN 0.579 nan 8.270 nan 0.000 0.436 76 L N 1.021 122.256 121.223 0.020 0.000 2.217 76 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 76 L C 2.108 178.839 176.870 -0.231 0.000 1.107 76 L CA 1.693 56.486 54.840 -0.079 0.000 0.783 76 L CB -0.187 41.830 42.059 -0.069 0.000 0.919 76 L HN 0.186 nan 8.230 nan 0.000 0.442 77 K N -0.885 119.413 120.400 -0.169 0.000 2.353 77 K HA 0.068 4.388 4.320 -0.000 0.000 0.195 77 K C -0.083 176.328 176.600 -0.315 0.000 1.031 77 K CA -0.080 56.030 56.287 -0.294 0.000 1.079 77 K CB 0.411 32.836 32.500 -0.125 0.000 0.857 77 K HN 0.178 nan 8.250 nan 0.000 0.535 78 F N -1.021 118.948 119.950 0.030 0.000 3.004 78 F HA -0.298 4.229 4.527 -0.000 0.000 0.264 78 F C -0.660 175.139 175.800 -0.002 0.000 0.979 78 F CA 0.162 58.159 58.000 -0.006 0.000 0.896 78 F CB -2.663 36.303 39.000 -0.056 0.000 0.813 78 F HN -0.103 nan 8.300 nan 0.000 0.804 79 A N -0.469 122.500 122.820 0.249 0.000 2.549 79 A HA 0.872 5.192 4.320 -0.000 0.000 0.297 79 A C -0.952 176.748 177.584 0.193 0.000 1.061 79 A CA -0.551 51.621 52.037 0.225 0.000 0.690 79 A CB 1.927 21.060 19.000 0.221 0.000 1.287 79 A HN 0.765 nan 8.150 nan 0.000 0.402 80 V N 1.951 121.945 119.914 0.133 0.000 2.495 80 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 80 V C 0.061 176.204 176.094 0.080 0.000 1.031 80 V CA -0.450 61.883 62.300 0.055 0.000 0.871 80 V CB 1.603 33.448 31.823 0.037 0.000 0.988 80 V HN 0.950 nan 8.190 nan 0.000 0.432 81 Q N 2.859 122.686 119.800 0.046 0.000 2.230 81 Q HA 0.672 5.012 4.340 -0.000 0.000 0.253 81 Q C -1.529 174.483 176.000 0.018 0.000 0.919 81 Q CA -0.419 55.422 55.803 0.063 0.000 0.908 81 Q CB 2.017 30.811 28.738 0.093 0.000 1.245 81 Q HN 0.586 nan 8.270 nan 0.000 0.437 82 V N 3.192 123.122 119.914 0.026 0.000 2.555 82 V HA 0.158 4.278 4.120 -0.000 0.000 0.302 82 V C -0.749 175.353 176.094 0.015 0.000 1.038 82 V CA -0.812 61.496 62.300 0.014 0.000 0.887 82 V CB 1.871 33.704 31.823 0.018 0.000 0.991 82 V HN 0.846 nan 8.190 nan 0.000 0.434 83 D N 4.601 125.005 120.400 0.007 0.000 2.339 83 D HA 0.507 5.147 4.640 -0.000 0.000 0.256 83 D C -0.269 176.037 176.300 0.010 0.000 1.214 83 D CA 0.163 54.168 54.000 0.008 0.000 0.877 83 D CB 0.204 41.005 40.800 0.002 0.000 1.111 83 D HN 0.694 nan 8.370 nan 0.000 0.478 84 K N 0.992 121.399 120.400 0.012 0.000 2.619 84 K HA 0.235 4.555 4.320 -0.000 0.000 0.279 84 K C -0.778 175.829 176.600 0.013 0.000 1.071 84 K CA -1.031 55.265 56.287 0.014 0.000 1.039 84 K CB -0.175 32.333 32.500 0.014 0.000 1.392 84 K HN 0.195 nan 8.250 nan 0.000 0.427 85 V N 0.197 120.119 119.914 0.013 0.000 3.319 85 V HA -0.218 3.902 4.120 -0.000 0.000 0.278 85 V C 0.819 176.924 176.094 0.019 0.000 1.349 85 V CA 1.283 63.592 62.300 0.015 0.000 1.385 85 V CB -1.918 29.913 31.823 0.013 0.000 0.773 85 V HN 1.284 nan 8.190 nan 0.000 0.376 86 T N 2.460 117.026 114.554 0.021 0.000 0.541 86 T HA -0.186 4.164 4.350 -0.000 0.000 0.774 86 T C 0.007 174.716 174.700 0.015 0.000 0.992 86 T CA 1.901 64.013 62.100 0.019 0.000 4.077 86 T CB -0.252 68.626 68.868 0.018 0.000 2.303 86 T HN 2.603 nan 8.240 nan 0.000 0.398 87 K N 0.998 121.405 120.400 0.012 0.000 2.385 87 K HA 0.277 4.597 4.320 -0.000 0.000 0.341 87 K C -1.015 175.590 176.600 0.008 0.000 1.328 87 K CA -0.090 56.203 56.287 0.010 0.000 1.154 87 K CB 0.515 33.021 32.500 0.009 0.000 1.409 87 K HN 0.752 nan 8.250 nan 0.000 0.464 88 E N 3.101 123.306 120.200 0.007 0.000 2.366 88 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 88 E C -0.813 175.790 176.600 0.005 0.000 1.051 88 E CA -0.310 56.093 56.400 0.006 0.000 0.884 88 E CB 1.114 30.818 29.700 0.006 0.000 1.006 88 E HN 0.384 nan 8.360 nan 0.000 0.417 89 K N 0.762 121.164 120.400 0.004 0.000 2.118 89 K HA 0.192 4.512 4.320 -0.000 0.000 0.254 89 K C 0.968 177.569 176.600 0.003 0.000 0.961 89 K CA -0.113 56.176 56.287 0.003 0.000 0.876 89 K CB 1.750 34.251 32.500 0.002 0.000 1.077 89 K HN 0.411 nan 8.250 nan 0.000 0.440 90 V N -0.118 119.797 119.914 0.002 0.000 2.594 90 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 90 V C 1.039 177.135 176.094 0.003 0.000 1.069 90 V CA 1.841 64.143 62.300 0.003 0.000 1.082 90 V CB -0.672 31.153 31.823 0.002 0.000 0.680 90 V HN 0.840 nan 8.190 nan 0.000 0.469 91 N N 1.037 119.739 118.700 0.002 0.000 2.322 91 N HA 0.252 4.992 4.740 -0.000 0.000 0.194 91 N C 1.292 176.803 175.510 0.003 0.000 1.126 91 N CA 0.663 53.714 53.050 0.002 0.000 0.845 91 N CB 0.339 38.827 38.487 0.001 0.000 0.976 91 N HN 1.015 nan 8.380 nan 0.000 0.475 92 G N -1.181 107.621 108.800 0.003 0.000 2.130 92 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 92 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 92 G C 0.008 174.910 174.900 0.004 0.000 0.999 92 G CA -0.111 44.991 45.100 0.004 0.000 0.686 92 G HN 0.756 nan 8.290 nan 0.000 0.515 93 A N 0.274 123.096 122.820 0.003 0.000 2.395 93 A HA 0.762 5.082 4.320 -0.000 0.000 0.286 93 A C 0.637 178.223 177.584 0.004 0.000 1.193 93 A CA 0.889 52.928 52.037 0.002 0.000 0.852 93 A CB 0.464 19.464 19.000 0.001 0.000 1.118 93 A HN 0.978 nan 8.150 nan 0.000 0.524 94 S N 0.265 115.968 115.700 0.005 0.000 2.599 94 S HA 0.745 5.214 4.470 -0.000 0.000 0.294 94 S C -0.183 174.422 174.600 0.008 0.000 1.094 94 S CA -0.262 57.942 58.200 0.008 0.000 0.931 94 S CB 1.829 65.034 63.200 0.010 0.000 1.093 94 S HN 1.559 nan 8.310 nan 0.000 0.488 95 V N -0.021 119.900 119.914 0.012 0.000 3.074 95 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 95 V C -2.710 173.397 176.094 0.021 0.000 1.117 95 V CA -1.940 60.367 62.300 0.012 0.000 1.014 95 V CB 1.327 33.156 31.823 0.010 0.000 1.057 95 V HN 0.633 nan 8.190 nan 0.000 0.438 96 P HA 0.456 nan 4.420 nan 0.000 0.211 96 P C -0.168 177.160 177.300 0.047 0.000 1.183 96 P CA 0.406 63.533 63.100 0.045 0.000 0.901 96 P CB -0.003 31.726 31.700 0.048 0.000 0.762 97 I N -0.563 120.032 120.570 0.041 0.000 8.263 97 I HA -0.190 3.979 4.170 -0.000 0.000 0.126 97 I C -0.527 175.629 176.117 0.066 0.000 1.853 97 I CA 0.172 61.499 61.300 0.044 0.000 2.038 97 I CB -0.986 37.035 38.000 0.036 0.000 3.798 97 I HN 0.233 nan 8.210 nan 0.000 0.169 98 N N 6.319 125.061 118.700 0.070 0.000 2.265 98 N HA 0.912 5.652 4.740 -0.000 0.000 0.300 98 N C -1.177 174.391 175.510 0.097 0.000 1.148 98 N CA -0.796 52.314 53.050 0.099 0.000 0.772 98 N CB 2.561 41.112 38.487 0.106 0.000 1.434 98 N HN 0.314 nan 8.380 nan 0.000 0.481 99 L N 0.224 121.520 121.223 0.122 0.000 2.397 99 L HA 0.408 4.748 4.340 -0.000 0.000 0.251 99 L C -0.939 176.047 176.870 0.194 0.000 1.064 99 L CA -0.811 54.106 54.840 0.130 0.000 0.859 99 L CB 2.456 44.572 42.059 0.095 0.000 1.468 99 L HN 0.512 nan 8.230 nan 0.000 0.411 100 H N 1.048 120.160 119.070 0.070 0.000 2.529 100 H HA 0.364 4.920 4.556 -0.000 0.000 0.348 100 H C -2.538 172.808 175.328 0.029 0.000 1.079 100 H CA -2.043 54.049 56.048 0.072 0.000 1.198 100 H CB 2.723 32.525 29.762 0.066 0.000 1.521 100 H HN 0.194 nan 8.280 nan 0.000 0.514 101 P HA -0.047 nan 4.420 nan 0.000 0.222 101 P C 0.702 178.057 177.300 0.091 0.000 1.147 101 P CA 1.007 64.130 63.100 0.038 0.000 0.790 101 P CB 0.398 32.067 31.700 -0.052 0.000 0.780 102 S N -0.952 114.878 115.700 0.217 0.000 2.710 102 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 102 S C 0.972 175.656 174.600 0.140 0.000 0.948 102 S CA 0.269 58.568 58.200 0.166 0.000 0.949 102 S CB -0.362 62.946 63.200 0.180 0.000 0.778 102 S HN 0.260 nan 8.310 nan 0.000 0.498 103 K N 0.953 121.439 120.400 0.143 0.000 2.438 103 K HA 0.370 4.690 4.320 -0.000 0.000 0.205 103 K C -0.423 176.204 176.600 0.046 0.000 1.033 103 K CA 0.109 56.426 56.287 0.050 0.000 1.089 103 K CB 0.576 33.081 32.500 0.008 0.000 0.857 103 K HN 0.247 nan 8.250 nan 0.000 0.522 104 L N 0.072 121.326 121.223 0.052 0.000 2.303 104 L HA 0.618 4.958 4.340 -0.000 0.000 0.256 104 L C -0.773 176.113 176.870 0.028 0.000 1.034 104 L CA -1.422 53.440 54.840 0.037 0.000 0.832 104 L CB 2.255 44.337 42.059 0.040 0.000 1.403 104 L HN -0.341 nan 8.230 nan 0.000 0.419 105 V N 1.779 121.706 119.914 0.022 0.000 2.733 105 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 105 V C -0.426 175.679 176.094 0.019 0.000 1.084 105 V CA -0.553 61.759 62.300 0.019 0.000 0.905 105 V CB 2.356 34.189 31.823 0.017 0.000 1.010 105 V HN 0.602 nan 8.190 nan 0.000 0.424 106 I N 1.646 122.228 120.570 0.020 0.000 2.342 106 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 106 I C 0.969 177.103 176.117 0.027 0.000 1.010 106 I CA -0.037 61.276 61.300 0.022 0.000 1.308 106 I CB 1.747 39.758 38.000 0.020 0.000 1.400 106 I HN 0.767 nan 8.210 nan 0.000 0.488 107 T N 3.255 117.826 114.554 0.027 0.000 2.980 107 T HA 0.247 4.596 4.350 -0.000 0.000 0.239 107 T C 0.570 175.292 174.700 0.036 0.000 1.011 107 T CA 0.336 62.453 62.100 0.028 0.000 1.171 107 T CB -0.074 68.808 68.868 0.023 0.000 0.873 107 T HN 0.585 nan 8.240 nan 0.000 0.431 108 K N 0.875 121.298 120.400 0.040 0.000 2.397 108 K HA 0.689 5.009 4.320 -0.000 0.000 0.253 108 K C -1.165 175.472 176.600 0.061 0.000 0.932 108 K CA -0.356 55.960 56.287 0.049 0.000 0.795 108 K CB 2.441 34.967 32.500 0.043 0.000 1.159 108 K HN 0.200 nan 8.250 nan 0.000 0.424 109 L N 2.073 123.341 121.223 0.075 0.000 2.352 109 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 109 L C 0.911 177.846 176.870 0.107 0.000 1.034 109 L CA -0.725 54.165 54.840 0.084 0.000 0.806 109 L CB 1.114 43.218 42.059 0.076 0.000 1.244 109 L HN 0.775 nan 8.230 nan 0.000 0.447 110 H N 2.242 121.309 119.070 -0.006 0.000 2.592 110 H HA 0.174 4.730 4.556 -0.000 0.000 0.279 110 H C -0.360 174.954 175.328 -0.024 0.000 1.089 110 H CA -0.646 55.396 56.048 -0.010 0.000 1.150 110 H CB 0.514 30.266 29.762 -0.016 0.000 1.575 110 H HN 0.356 nan 8.280 nan 0.000 0.547 111 L N 0.719 121.969 121.223 0.045 0.000 2.525 111 L HA 0.213 4.553 4.340 -0.000 0.000 0.278 111 L C -0.065 176.779 176.870 -0.044 0.000 1.218 111 L CA 0.044 54.867 54.840 -0.030 0.000 0.878 111 L CB 0.393 42.355 42.059 -0.161 0.000 1.127 111 L HN -0.023 nan 8.230 nan 0.000 0.492 112 D N 2.223 122.604 120.400 -0.032 0.000 2.549 112 D HA 0.198 4.838 4.640 -0.000 0.000 0.270 112 D C 0.287 176.565 176.300 -0.036 0.000 1.181 112 D CA -0.695 53.300 54.000 -0.008 0.000 1.070 112 D CB 1.543 42.362 40.800 0.030 0.000 1.154 112 D HN 0.695 nan 8.370 nan 0.000 0.602 113 K N 0.255 120.643 120.400 -0.019 0.000 1.993 113 K HA -0.099 4.221 4.320 -0.000 0.000 0.220 113 K C 1.072 177.658 176.600 -0.024 0.000 1.028 113 K CA 1.071 57.347 56.287 -0.018 0.000 0.994 113 K CB -0.128 32.368 32.500 -0.008 0.000 0.788 113 K HN 0.302 nan 8.250 nan 0.000 0.445 114 D N 0.401 120.790 120.400 -0.017 0.000 2.348 114 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 114 D C 1.932 178.216 176.300 -0.026 0.000 0.970 114 D CA 0.301 54.291 54.000 -0.017 0.000 0.889 114 D CB 0.139 40.933 40.800 -0.010 0.000 0.912 114 D HN 0.285 nan 8.370 nan 0.000 0.524 115 R N 1.966 122.447 120.500 -0.032 0.000 2.083 115 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 115 R C 2.114 178.375 176.300 -0.065 0.000 1.137 115 R CA 1.737 57.812 56.100 -0.042 0.000 0.951 115 R CB 0.027 30.303 30.300 -0.041 0.000 0.851 115 R HN 0.114 nan 8.270 nan 0.000 0.434 116 K N -0.729 119.615 120.400 -0.094 0.000 2.296 116 K HA 0.107 4.426 4.320 -0.000 0.000 0.200 116 K C 1.813 178.364 176.600 -0.081 0.000 1.048 116 K CA 1.075 57.277 56.287 -0.142 0.000 0.966 116 K CB 0.029 32.371 32.500 -0.264 0.000 0.754 116 K HN 0.164 nan 8.250 nan 0.000 0.466 117 A N 1.396 124.189 122.820 -0.045 0.000 1.872 117 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 117 A C 2.047 179.621 177.584 -0.016 0.000 1.187 117 A CA 0.878 52.904 52.037 -0.019 0.000 0.614 117 A CB -0.503 18.491 19.000 -0.010 0.000 0.826 117 A HN 0.216 nan 8.150 nan 0.000 0.442 118 L N -0.050 121.160 121.223 -0.020 0.000 2.083 118 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 118 L C 2.332 179.192 176.870 -0.017 0.000 1.083 118 L CA 1.396 56.226 54.840 -0.016 0.000 0.752 118 L CB -0.505 41.544 42.059 -0.016 0.000 0.899 118 L HN 0.382 nan 8.230 nan 0.000 0.433 119 I N -1.221 119.333 120.570 -0.026 0.000 2.286 119 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 119 I C 2.201 178.309 176.117 -0.014 0.000 1.115 119 I CA 1.203 62.487 61.300 -0.025 0.000 1.392 119 I CB -0.184 37.790 38.000 -0.043 0.000 1.065 119 I HN 0.366 nan 8.210 nan 0.000 0.418 120 Q N 0.709 120.503 119.800 -0.009 0.000 2.320 120 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 120 Q C 0.397 176.403 176.000 0.010 0.000 0.910 120 Q CA 0.048 55.856 55.803 0.009 0.000 0.946 120 Q CB 0.452 29.204 28.738 0.024 0.000 1.062 120 Q HN 0.230 nan 8.270 nan 0.000 0.503 121 R N 0.165 120.666 120.500 0.003 0.000 2.776 121 R HA 0.201 4.541 4.340 -0.000 0.000 0.391 121 R C -0.116 176.185 176.300 0.001 0.000 1.116 121 R CA -0.052 56.050 56.100 0.003 0.000 1.056 121 R CB 0.784 31.085 30.300 0.002 0.000 1.369 121 R HN 0.045 nan 8.270 nan 0.000 0.590 122 K N -1.264 119.137 120.400 0.002 0.000 3.471 122 K HA -0.129 4.191 4.320 -0.000 0.000 0.226 122 K C 0.610 177.210 176.600 -0.000 0.000 0.953 122 K CA 1.068 57.356 56.287 0.002 0.000 1.010 122 K CB -1.080 31.421 32.500 0.002 0.000 1.484 122 K HN 0.549 nan 8.250 nan 0.000 0.685 123 G N -0.229 108.569 108.800 -0.003 0.000 2.547 123 G HA2 0.018 3.978 3.960 -0.000 0.000 0.271 123 G HA3 0.018 3.978 3.960 -0.000 0.000 0.271 123 G C 0.900 175.798 174.900 -0.004 0.000 1.209 123 G CA 1.710 46.807 45.100 -0.004 0.000 0.959 123 G HN 1.416 nan 8.290 nan 0.000 0.563 124 G N -0.813 107.985 108.800 -0.004 0.000 2.528 124 G HA2 0.236 4.196 3.960 -0.000 0.000 0.262 124 G HA3 0.236 4.196 3.960 -0.000 0.000 0.262 124 G C 0.499 175.397 174.900 -0.004 0.000 1.200 124 G CA 1.747 46.845 45.100 -0.003 0.000 0.951 124 G HN 2.512 nan 8.290 nan 0.000 0.566 125 K N -2.091 118.307 120.400 -0.002 0.000 3.176 125 K HA -0.059 4.260 4.320 -0.000 0.000 0.248 125 K C -0.638 175.962 176.600 -0.000 0.000 1.315 125 K CA 1.040 57.326 56.287 -0.001 0.000 0.749 125 K CB -1.685 30.815 32.500 -0.001 0.000 1.913 125 K HN 1.008 nan 8.250 nan 0.000 0.547 126 L N 1.457 122.679 121.223 -0.001 0.000 2.377 126 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 126 L C -0.200 176.670 176.870 -0.000 0.000 0.991 126 L CA -0.605 54.234 54.840 -0.000 0.000 0.851 126 L CB 1.625 43.684 42.059 -0.000 0.000 1.218 126 L HN 0.127 nan 8.230 nan 0.000 0.420 127 E N 0.000 120.201 120.200 0.001 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.401 56.400 0.002 0.000 0.976 127 E CB 0.000 29.702 29.700 0.004 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440