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 2okv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVQRVTR ASVTVGGEQI SAIGRGICVL LGISLEDTQK ELEHMVRKIL DATA SEQUENCE NLRVFEDESG KHWSKSVMDK QYEILCVSQF TLQCVLKGNK PDFHLAMPTE DATA SEQUENCE QAEGFYNSFL EQLRKTYRPE LIKDGKFGAY MQVHIQNDGP VTIELESPA 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 2.257 122.651 120.400 -0.009 0.000 2.375 2 K HA 0.956 5.264 4.320 -0.021 0.000 0.249 2 K C -1.375 175.221 176.600 -0.008 0.000 0.942 2 K CA -0.830 55.455 56.287 -0.002 0.000 0.806 2 K CB 2.522 35.018 32.500 -0.006 0.000 1.227 2 K HN 0.646 nan 8.250 nan 0.000 0.430 3 A N 1.435 124.259 122.820 0.007 0.000 2.486 3 A HA 0.619 4.926 4.320 -0.021 0.000 0.300 3 A C -1.327 176.267 177.584 0.017 0.000 1.048 3 A CA -0.682 51.362 52.037 0.011 0.000 0.696 3 A CB 1.540 20.562 19.000 0.037 0.000 1.278 3 A HN 0.359 nan 8.150 nan 0.000 0.405 4 V N 2.179 122.103 119.914 0.017 0.000 2.384 4 V HA 0.466 4.574 4.120 -0.021 0.000 0.287 4 V C -0.429 175.688 176.094 0.037 0.000 1.020 4 V CA -0.447 61.864 62.300 0.018 0.000 0.850 4 V CB 1.419 33.246 31.823 0.006 0.000 0.987 4 V HN 0.655 nan 8.190 nan 0.000 0.436 5 V N 5.641 125.579 119.914 0.040 0.000 2.417 5 V HA 0.459 4.567 4.120 -0.021 0.000 0.291 5 V C -0.232 175.888 176.094 0.043 0.000 1.024 5 V CA -0.566 61.768 62.300 0.057 0.000 0.861 5 V CB 1.568 33.430 31.823 0.065 0.000 0.985 5 V HN 0.910 nan 8.190 nan 0.000 0.436 6 Q N 3.446 123.277 119.800 0.052 0.000 2.331 6 Q HA 0.483 4.811 4.340 -0.021 0.000 0.267 6 Q C -0.293 175.735 176.000 0.048 0.000 1.006 6 Q CA -0.669 55.158 55.803 0.040 0.000 0.818 6 Q CB 2.593 31.353 28.738 0.037 0.000 1.276 6 Q HN 0.629 nan 8.270 nan 0.000 0.450 7 R N 1.883 122.390 120.500 0.012 0.000 2.489 7 R HA 0.274 4.602 4.340 -0.021 0.000 0.287 7 R C -0.547 175.785 176.300 0.053 0.000 1.053 7 R CA -0.112 55.990 56.100 0.004 0.000 1.036 7 R CB 0.413 30.637 30.300 -0.128 0.000 0.966 7 R HN 0.490 nan 8.270 nan 0.000 0.432 8 V N 1.045 121.022 119.914 0.105 0.000 2.823 8 V HA 0.372 4.480 4.120 -0.021 0.000 0.312 8 V C 0.688 176.805 176.094 0.038 0.000 1.072 8 V CA -0.241 62.098 62.300 0.064 0.000 0.937 8 V CB 1.669 33.528 31.823 0.060 0.000 1.013 8 V HN 0.933 nan 8.190 nan 0.000 0.430 9 T N 1.163 115.722 114.554 0.008 0.000 3.035 9 T HA 0.252 4.590 4.350 -0.021 0.000 0.259 9 T C 0.668 175.343 174.700 -0.042 0.000 1.078 9 T CA 0.894 62.975 62.100 -0.031 0.000 1.132 9 T CB -0.165 68.688 68.868 -0.025 0.000 0.900 9 T HN 1.073 nan 8.240 nan 0.000 0.480 10 R N -0.639 119.854 120.500 -0.011 0.000 2.712 10 R HA 0.761 5.088 4.340 -0.021 0.000 0.272 10 R C -1.971 174.343 176.300 0.023 0.000 1.032 10 R CA -0.953 55.143 56.100 -0.006 0.000 0.874 10 R CB 0.996 31.289 30.300 -0.013 0.000 1.256 10 R HN 0.163 nan 8.270 nan 0.000 0.468 11 A N 0.583 123.419 122.820 0.028 0.000 2.604 11 A HA 0.782 5.089 4.320 -0.021 0.000 0.295 11 A C -1.231 176.377 177.584 0.041 0.000 1.067 11 A CA -0.173 51.895 52.037 0.053 0.000 0.683 11 A CB 1.930 20.968 19.000 0.064 0.000 1.281 11 A HN 1.223 nan 8.150 nan 0.000 0.407 12 S N -0.664 115.070 115.700 0.057 0.000 2.588 12 S HA 0.810 5.268 4.470 -0.021 0.000 0.269 12 S C -1.437 173.194 174.600 0.053 0.000 1.157 12 S CA -0.649 57.560 58.200 0.015 0.000 0.824 12 S CB 1.374 64.525 63.200 -0.080 0.000 1.126 12 S HN 1.549 nan 8.310 nan 0.000 0.464 13 V N 1.402 121.329 119.914 0.023 0.000 2.577 13 V HA 0.674 4.781 4.120 -0.021 0.000 0.303 13 V C -0.495 175.600 176.094 0.002 0.000 1.042 13 V CA -0.378 61.948 62.300 0.043 0.000 0.872 13 V CB 1.863 33.712 31.823 0.044 0.000 0.998 13 V HN 1.058 nan 8.190 nan 0.000 0.423 14 T N 3.975 118.538 114.554 0.015 0.000 2.823 14 T HA 0.706 5.044 4.350 -0.021 0.000 0.279 14 T C -0.599 174.077 174.700 -0.040 0.000 0.998 14 T CA -0.471 61.617 62.100 -0.019 0.000 0.994 14 T CB 1.833 70.697 68.868 -0.006 0.000 0.960 14 T HN 0.374 nan 8.240 nan 0.000 0.448 15 V N 1.953 121.846 119.914 -0.034 0.000 2.531 15 V HA 0.649 4.757 4.120 -0.021 0.000 0.301 15 V C 0.930 177.012 176.094 -0.021 0.000 1.034 15 V CA -0.406 61.870 62.300 -0.039 0.000 0.865 15 V CB 1.289 33.111 31.823 -0.003 0.000 0.995 15 V HN 1.202 nan 8.190 nan 0.000 0.424 16 G N 3.369 112.156 108.800 -0.022 0.000 2.225 16 G HA2 0.047 3.994 3.960 -0.021 0.000 0.267 16 G HA3 0.047 3.994 3.960 -0.021 0.000 0.267 16 G C 1.210 176.110 174.900 -0.000 0.000 1.024 16 G CA 0.965 46.069 45.100 0.007 0.000 0.784 16 G HN 2.369 nan 8.290 nan 0.000 0.507 17 G N -1.414 107.377 108.800 -0.015 0.000 2.217 17 G HA2 -0.144 3.804 3.960 -0.021 0.000 0.246 17 G HA3 -0.144 3.804 3.960 -0.021 0.000 0.246 17 G C 0.142 175.032 174.900 -0.017 0.000 0.990 17 G CA 1.087 46.181 45.100 -0.009 0.000 0.627 17 G HN 1.480 nan 8.290 nan 0.000 0.522 18 E N 0.697 120.887 120.200 -0.017 0.000 2.156 18 E HA 0.575 4.913 4.350 -0.021 0.000 0.279 18 E C 0.228 176.809 176.600 -0.031 0.000 0.965 18 E CA -0.596 55.792 56.400 -0.021 0.000 0.789 18 E CB 0.779 30.474 29.700 -0.009 0.000 1.098 18 E HN 0.349 nan 8.360 nan 0.000 0.397 19 Q N 4.709 124.481 119.800 -0.047 0.000 2.324 19 Q HA 0.159 4.487 4.340 -0.021 0.000 0.257 19 Q C 0.515 176.496 176.000 -0.032 0.000 1.080 19 Q CA 0.043 55.810 55.803 -0.061 0.000 0.907 19 Q CB 0.277 28.960 28.738 -0.092 0.000 1.274 19 Q HN 0.815 nan 8.270 nan 0.000 0.434 20 I N 0.053 120.614 120.570 -0.016 0.000 3.860 20 I HA 0.356 4.513 4.170 -0.021 0.000 0.319 20 I C 0.192 176.316 176.117 0.012 0.000 1.279 20 I CA -0.364 60.938 61.300 0.004 0.000 1.220 20 I CB 0.752 38.762 38.000 0.017 0.000 1.027 20 I HN 0.341 nan 8.210 nan 0.000 0.428 21 S N 0.586 116.290 115.700 0.006 0.000 2.556 21 S HA 0.810 5.268 4.470 -0.021 0.000 0.280 21 S C -1.392 173.211 174.600 0.006 0.000 1.141 21 S CA 0.049 58.260 58.200 0.018 0.000 0.883 21 S CB 1.590 64.816 63.200 0.043 0.000 1.103 21 S HN 0.594 nan 8.310 nan 0.000 0.453 22 A N 3.148 125.972 122.820 0.007 0.000 2.589 22 A HA 0.826 5.134 4.320 -0.021 0.000 0.296 22 A C -1.007 176.583 177.584 0.009 0.000 1.062 22 A CA -0.695 51.343 52.037 0.001 0.000 0.686 22 A CB 0.944 19.930 19.000 -0.022 0.000 1.282 22 A HN 1.498 nan 8.150 nan 0.000 0.404 23 I N -0.633 119.945 120.570 0.013 0.000 3.067 23 I HA 0.958 5.116 4.170 -0.021 0.000 0.312 23 I C 0.555 176.664 176.117 -0.013 0.000 1.073 23 I CA -0.780 60.525 61.300 0.008 0.000 1.016 23 I CB 1.942 39.961 38.000 0.031 0.000 1.227 23 I HN 0.721 nan 8.210 nan 0.000 0.456 24 G N 1.911 110.689 108.800 -0.036 0.000 2.975 24 G HA2 0.388 4.336 3.960 -0.021 0.000 0.159 24 G HA3 0.388 4.336 3.960 -0.021 0.000 0.159 24 G C -0.191 174.634 174.900 -0.124 0.000 1.525 24 G CA -0.994 44.061 45.100 -0.076 0.000 1.075 24 G HN 0.675 nan 8.290 nan 0.000 0.574 25 R N -0.007 120.335 120.500 -0.264 0.000 2.570 25 R HA 0.448 4.776 4.340 -0.021 0.000 0.277 25 R C 0.529 176.566 176.300 -0.439 0.000 1.039 25 R CA 1.010 56.837 56.100 -0.455 0.000 1.065 25 R CB 0.377 30.129 30.300 -0.913 0.000 0.964 25 R HN 0.833 nan 8.270 nan 0.000 0.428 26 G N 2.151 110.881 108.800 -0.117 0.000 2.534 26 G HA2 0.153 4.101 3.960 -0.021 0.000 0.142 26 G HA3 0.153 4.101 3.960 -0.021 0.000 0.142 26 G C -1.291 173.856 174.900 0.411 0.000 1.178 26 G CA -0.590 44.632 45.100 0.204 0.000 1.037 26 G HN 0.594 nan 8.290 nan 0.000 0.474 27 I N -1.984 118.778 120.570 0.320 0.000 2.730 27 I HA 0.735 4.893 4.170 -0.021 0.000 0.298 27 I C -0.532 175.689 176.117 0.174 0.000 1.089 27 I CA -1.154 60.293 61.300 0.245 0.000 1.041 27 I CB 2.096 40.246 38.000 0.251 0.000 1.235 27 I HN 0.710 nan 8.210 nan 0.000 0.423 28 C N 5.927 125.307 119.300 0.133 0.000 2.281 28 C HA 0.757 5.205 4.460 -0.021 0.000 0.325 28 C C -0.026 175.034 174.990 0.116 0.000 1.282 28 C CA -0.139 58.951 59.018 0.119 0.000 1.640 28 C CB 0.424 28.218 27.740 0.090 0.000 2.288 28 C HN 0.636 nan 8.230 nan 0.000 0.507 29 V N 8.178 128.175 119.914 0.139 0.000 2.347 29 V HA 0.391 4.499 4.120 -0.021 0.000 0.280 29 V C -0.074 176.087 176.094 0.111 0.000 1.021 29 V CA -0.271 62.111 62.300 0.136 0.000 0.847 29 V CB 1.338 33.280 31.823 0.198 0.000 0.990 29 V HN 0.767 nan 8.190 nan 0.000 0.444 30 L N 5.996 127.259 121.223 0.066 0.000 2.265 30 L HA 0.540 4.867 4.340 -0.021 0.000 0.289 30 L C -0.578 176.298 176.870 0.009 0.000 1.033 30 L CA -0.395 54.465 54.840 0.033 0.000 0.814 30 L CB 1.449 43.513 42.059 0.008 0.000 1.203 30 L HN 0.474 nan 8.230 nan 0.000 0.423 31 L N 3.365 124.585 121.223 -0.005 0.000 2.305 31 L HA 0.735 5.063 4.340 -0.021 0.000 0.284 31 L C 0.114 176.959 176.870 -0.041 0.000 1.013 31 L CA 0.055 54.862 54.840 -0.055 0.000 0.819 31 L CB 1.673 43.650 42.059 -0.137 0.000 1.227 31 L HN 0.498 nan 8.230 nan 0.000 0.417 32 G N 6.577 115.355 108.800 -0.036 0.000 2.468 32 G HA2 0.492 4.439 3.960 -0.021 0.000 0.315 32 G HA3 0.492 4.439 3.960 -0.021 0.000 0.315 32 G C -0.620 174.275 174.900 -0.008 0.000 1.203 32 G CA -0.470 44.627 45.100 -0.005 0.000 0.962 32 G HN 0.440 nan 8.290 nan 0.000 0.476 33 I N 1.903 122.479 120.570 0.010 0.000 2.416 33 I HA 0.245 4.403 4.170 -0.021 0.000 0.288 33 I C 0.800 176.881 176.117 -0.060 0.000 1.051 33 I CA -0.157 61.120 61.300 -0.038 0.000 1.375 33 I CB 1.145 39.130 38.000 -0.026 0.000 1.407 33 I HN 0.355 nan 8.210 nan 0.000 0.516 34 S N 4.778 120.414 115.700 -0.106 0.000 2.687 34 S HA 0.442 4.900 4.470 -0.021 0.000 0.283 34 S C 1.299 175.807 174.600 -0.152 0.000 1.170 34 S CA -0.681 57.461 58.200 -0.098 0.000 1.008 34 S CB 1.185 64.336 63.200 -0.081 0.000 1.026 34 S HN 0.614 nan 8.310 nan 0.000 0.541 35 L N 1.419 122.569 121.223 -0.121 0.000 2.013 35 L HA -0.129 4.199 4.340 -0.021 0.000 0.212 35 L C 1.719 178.508 176.870 -0.135 0.000 1.073 35 L CA 1.914 56.681 54.840 -0.121 0.000 0.753 35 L CB -0.321 41.678 42.059 -0.099 0.000 0.890 35 L HN 0.826 nan 8.230 nan 0.000 0.432 36 E N -1.586 118.543 120.200 -0.118 0.000 2.496 36 E HA 0.113 4.451 4.350 -0.021 0.000 0.202 36 E C -0.506 176.034 176.600 -0.100 0.000 1.021 36 E CA -0.459 55.886 56.400 -0.091 0.000 1.015 36 E CB 0.010 29.678 29.700 -0.054 0.000 1.102 36 E HN 0.254 nan 8.360 nan 0.000 0.452 37 D N 2.306 122.593 120.400 -0.188 0.000 2.414 37 D HA 0.141 4.769 4.640 -0.021 0.000 0.242 37 D C -0.041 176.212 176.300 -0.078 0.000 1.129 37 D CA 0.592 54.484 54.000 -0.180 0.000 0.885 37 D CB 1.431 42.040 40.800 -0.317 0.000 1.198 37 D HN 0.028 nan 8.370 nan 0.000 0.437 38 T N 0.927 115.566 114.554 0.141 0.000 2.888 38 T HA 0.105 4.443 4.350 -0.021 0.000 0.288 38 T C 1.032 175.954 174.700 0.369 0.000 1.063 38 T CA -0.676 61.611 62.100 0.311 0.000 1.010 38 T CB 1.557 70.507 68.868 0.137 0.000 1.214 38 T HN 0.153 nan 8.240 nan 0.000 0.533 39 Q N 1.116 121.060 119.800 0.240 0.000 2.173 39 Q HA -0.212 4.116 4.340 -0.021 0.000 0.208 39 Q C 1.998 178.070 176.000 0.120 0.000 0.989 39 Q CA 2.142 58.020 55.803 0.124 0.000 0.872 39 Q CB -0.372 28.384 28.738 0.030 0.000 0.909 39 Q HN 0.610 nan 8.270 nan 0.000 0.420 40 K N 0.095 120.541 120.400 0.076 0.000 2.009 40 K HA -0.213 4.095 4.320 -0.021 0.000 0.210 40 K C 1.756 178.310 176.600 -0.076 0.000 1.049 40 K CA 1.975 58.256 56.287 -0.011 0.000 0.929 40 K CB -0.284 32.168 32.500 -0.080 0.000 0.714 40 K HN 0.206 nan 8.250 nan 0.000 0.440 41 E N 0.508 120.699 120.200 -0.014 0.000 2.106 41 E HA -0.101 4.237 4.350 -0.021 0.000 0.192 41 E C 1.907 178.612 176.600 0.173 0.000 0.984 41 E CA 1.158 57.573 56.400 0.025 0.000 0.806 41 E CB -0.219 29.505 29.700 0.039 0.000 0.750 41 E HN 0.368 nan 8.360 nan 0.000 0.458 42 L N 0.802 122.169 121.223 0.239 0.000 1.989 42 L HA -0.268 4.060 4.340 -0.021 0.000 0.211 42 L C 2.004 179.036 176.870 0.269 0.000 1.071 42 L CA 1.716 56.755 54.840 0.333 0.000 0.749 42 L CB -0.108 42.153 42.059 0.338 0.000 0.890 42 L HN 0.151 nan 8.230 nan 0.000 0.431 43 E N -1.145 119.178 120.200 0.204 0.000 2.077 43 E HA -0.261 4.077 4.350 -0.021 0.000 0.193 43 E C 2.031 178.759 176.600 0.213 0.000 0.989 43 E CA 1.486 57.987 56.400 0.169 0.000 0.800 43 E CB -0.243 29.556 29.700 0.164 0.000 0.746 43 E HN 0.666 nan 8.360 nan 0.000 0.452 44 H N -0.409 118.710 119.070 0.082 0.000 2.353 44 H HA -0.138 4.406 4.556 -0.021 0.000 0.300 44 H C 2.209 177.595 175.328 0.096 0.000 1.090 44 H CA 1.346 57.438 56.048 0.074 0.000 1.327 44 H CB -0.002 29.802 29.762 0.069 0.000 1.383 44 H HN 0.132 nan 8.280 nan 0.000 0.508 45 M N 0.715 120.485 119.600 0.283 0.000 2.132 45 M HA -0.117 4.351 4.480 -0.021 0.000 0.263 45 M C 2.220 178.682 176.300 0.270 0.000 1.065 45 M CA 1.058 56.527 55.300 0.281 0.000 1.122 45 M CB -0.346 32.464 32.600 0.349 0.000 1.365 45 M HN -0.027 nan 8.290 nan 0.000 0.411 46 V N 0.254 120.284 119.914 0.194 0.000 2.255 46 V HA -0.338 3.770 4.120 -0.021 0.000 0.247 46 V C 2.463 178.560 176.094 0.005 0.000 1.051 46 V CA 2.328 64.614 62.300 -0.022 0.000 1.018 46 V CB -0.831 30.874 31.823 -0.197 0.000 0.641 46 V HN 0.479 nan 8.190 nan 0.000 0.445 47 R N -0.186 120.321 120.500 0.012 0.000 2.094 47 R HA -0.216 4.112 4.340 -0.021 0.000 0.239 47 R C 2.484 178.788 176.300 0.007 0.000 1.137 47 R CA 2.021 58.114 56.100 -0.012 0.000 0.943 47 R CB -0.331 29.945 30.300 -0.040 0.000 0.850 47 R HN 0.505 nan 8.270 nan 0.000 0.433 48 K N 0.090 120.516 120.400 0.043 0.000 2.032 48 K HA -0.145 4.162 4.320 -0.021 0.000 0.209 48 K C 2.115 178.751 176.600 0.060 0.000 1.048 48 K CA 1.459 57.776 56.287 0.051 0.000 0.927 48 K CB -0.178 32.369 32.500 0.078 0.000 0.712 48 K HN 0.178 nan 8.250 nan 0.000 0.441 49 I N 1.107 121.732 120.570 0.091 0.000 2.179 49 I HA -0.280 3.878 4.170 -0.021 0.000 0.242 49 I C 2.097 178.249 176.117 0.057 0.000 1.088 49 I CA 1.192 62.555 61.300 0.105 0.000 1.357 49 I CB -0.131 37.976 38.000 0.178 0.000 1.051 49 I HN 0.119 nan 8.210 nan 0.000 0.409 50 L N 0.905 122.129 121.223 0.002 0.000 2.275 50 L HA -0.153 4.175 4.340 -0.021 0.000 0.215 50 L C 1.497 178.323 176.870 -0.072 0.000 1.119 50 L CA 1.109 55.897 54.840 -0.086 0.000 0.790 50 L CB -0.594 41.378 42.059 -0.145 0.000 0.919 50 L HN 0.505 nan 8.230 nan 0.000 0.443 51 N N -1.289 117.398 118.700 -0.020 0.000 2.184 51 N HA 0.033 4.760 4.740 -0.021 0.000 0.206 51 N C 0.460 175.991 175.510 0.035 0.000 1.151 51 N CA -0.195 52.852 53.050 -0.005 0.000 0.878 51 N CB -0.064 38.415 38.487 -0.013 0.000 1.014 51 N HN 0.093 nan 8.380 nan 0.000 0.512 52 L N 1.446 122.700 121.223 0.051 0.000 2.584 52 L HA 0.069 4.397 4.340 -0.021 0.000 0.272 52 L C -0.087 176.841 176.870 0.097 0.000 1.195 52 L CA 0.202 55.080 54.840 0.064 0.000 0.920 52 L CB 0.332 42.430 42.059 0.064 0.000 1.173 52 L HN 0.205 nan 8.230 nan 0.000 0.489 53 R N 3.758 124.321 120.500 0.106 0.000 3.235 53 R HA 0.140 4.468 4.340 -0.021 0.000 0.232 53 R C 0.592 177.024 176.300 0.221 0.000 1.475 53 R CA -0.183 56.012 56.100 0.159 0.000 1.405 53 R CB 0.594 30.988 30.300 0.157 0.000 1.266 53 R HN 0.530 nan 8.270 nan 0.000 0.650 54 V N 2.305 122.261 119.914 0.070 0.000 3.643 54 V HA 0.225 4.333 4.120 -0.021 0.000 0.280 54 V C -0.200 175.622 176.094 -0.452 0.000 1.351 54 V CA 0.378 62.643 62.300 -0.057 0.000 1.073 54 V CB -0.020 31.668 31.823 -0.226 0.000 0.863 54 V HN 0.371 nan 8.190 nan 0.000 0.436 55 F N 0.244 120.224 119.950 0.050 0.000 2.440 55 F HA 0.485 4.999 4.527 -0.021 0.000 0.328 55 F C 0.808 176.557 175.800 -0.086 0.000 1.070 55 F CA -0.869 57.116 58.000 -0.026 0.000 1.011 55 F CB 0.819 39.827 39.000 0.014 0.000 1.226 55 F HN -0.081 nan 8.300 nan 0.000 0.491 56 E N 0.573 120.828 120.200 0.091 0.000 2.349 56 E HA 0.126 4.463 4.350 -0.021 0.000 0.262 56 E C -0.776 175.854 176.600 0.051 0.000 1.088 56 E CA -0.725 55.687 56.400 0.020 0.000 0.899 56 E CB 0.624 30.320 29.700 -0.007 0.000 1.044 56 E HN 0.529 nan 8.360 nan 0.000 0.420 57 D N 0.661 121.082 120.400 0.035 0.000 2.447 57 D HA -0.031 4.597 4.640 -0.021 0.000 0.265 57 D C 0.495 176.803 176.300 0.013 0.000 1.250 57 D CA -0.236 53.775 54.000 0.018 0.000 1.046 57 D CB 0.462 41.274 40.800 0.020 0.000 1.095 57 D HN 0.211 nan 8.370 nan 0.000 0.555 58 E N -0.888 119.314 120.200 0.003 0.000 2.502 58 E HA 0.021 4.359 4.350 -0.021 0.000 0.194 58 E C 1.010 177.616 176.600 0.010 0.000 1.062 58 E CA 0.266 56.668 56.400 0.004 0.000 0.867 58 E CB -0.092 29.605 29.700 -0.005 0.000 0.888 58 E HN 0.344 nan 8.360 nan 0.000 0.510 59 S N -0.646 115.061 115.700 0.013 0.000 2.556 59 S HA 0.245 4.703 4.470 -0.021 0.000 0.216 59 S C 1.382 175.994 174.600 0.020 0.000 0.970 59 S CA 0.439 58.647 58.200 0.013 0.000 0.912 59 S CB 0.795 64.001 63.200 0.009 0.000 0.790 59 S HN 0.434 nan 8.310 nan 0.000 0.504 60 G N 2.177 110.996 108.800 0.032 0.000 2.157 60 G HA2 -0.279 3.669 3.960 -0.021 0.000 0.248 60 G HA3 -0.279 3.669 3.960 -0.021 0.000 0.248 60 G C 0.022 174.978 174.900 0.093 0.000 0.979 60 G CA 0.058 45.191 45.100 0.057 0.000 0.650 60 G HN 0.475 nan 8.290 nan 0.000 0.529 61 K N 1.030 121.463 120.400 0.055 0.000 2.412 61 K HA 0.313 4.621 4.320 -0.021 0.000 0.284 61 K C 0.547 177.201 176.600 0.090 0.000 1.046 61 K CA -0.593 55.721 56.287 0.045 0.000 0.999 61 K CB 0.137 32.654 32.500 0.028 0.000 0.941 61 K HN 0.353 nan 8.250 nan 0.000 0.474 62 H N 3.243 122.199 119.070 -0.190 0.000 2.757 62 H HA -0.025 4.519 4.556 -0.020 0.000 0.370 62 H C -0.322 174.820 175.328 -0.310 0.000 1.172 62 H CA 0.061 55.810 56.048 -0.499 0.000 1.426 62 H CB 0.160 29.448 29.762 -0.790 0.000 1.438 62 H HN 0.792 nan 8.280 nan 0.000 0.612 63 W N -0.244 121.122 121.300 0.110 0.000 5.361 63 W HA -0.254 4.393 4.660 -0.021 0.000 0.385 63 W C 0.841 177.391 176.519 0.051 0.000 1.458 63 W CA 0.585 57.960 57.345 0.050 0.000 0.922 63 W CB -2.097 27.394 29.460 0.050 0.000 2.606 63 W HN 0.621 nan 8.180 nan 0.000 1.450 64 S N -2.400 113.407 115.700 0.178 0.000 2.589 64 S HA 0.240 4.698 4.470 -0.021 0.000 0.235 64 S C 0.542 175.208 174.600 0.110 0.000 1.051 64 S CA -0.250 58.030 58.200 0.133 0.000 0.978 64 S CB 0.664 63.919 63.200 0.092 0.000 0.929 64 S HN 0.029 nan 8.310 nan 0.000 0.523 65 K N 2.326 122.807 120.400 0.135 0.000 2.422 65 K HA 0.533 4.841 4.320 -0.021 0.000 0.251 65 K C -0.498 176.233 176.600 0.218 0.000 0.933 65 K CA -0.243 56.118 56.287 0.122 0.000 0.798 65 K CB 2.079 34.621 32.500 0.070 0.000 1.238 65 K HN 0.360 nan 8.250 nan 0.000 0.428 66 S N -0.258 115.528 115.700 0.143 0.000 2.681 66 S HA 0.166 4.624 4.470 -0.021 0.000 0.270 66 S C 1.292 175.986 174.600 0.156 0.000 1.209 66 S CA -0.522 57.791 58.200 0.189 0.000 0.988 66 S CB 1.204 64.433 63.200 0.049 0.000 1.006 66 S HN 0.313 nan 8.310 nan 0.000 0.558 67 V N 1.151 121.177 119.914 0.186 0.000 2.392 67 V HA -0.181 3.927 4.120 -0.021 0.000 0.249 67 V C 2.169 178.135 176.094 -0.212 0.000 1.059 67 V CA 2.359 64.651 62.300 -0.013 0.000 1.051 67 V CB -0.876 31.034 31.823 0.145 0.000 0.658 67 V HN 0.862 nan 8.190 nan 0.000 0.455 68 M N -1.015 118.394 119.600 -0.319 0.000 2.236 68 M HA -0.077 4.391 4.480 -0.021 0.000 0.266 68 M C 1.903 178.122 176.300 -0.135 0.000 1.070 68 M CA 1.688 56.773 55.300 -0.359 0.000 1.137 68 M CB -0.753 31.575 32.600 -0.455 0.000 1.378 68 M HN 0.300 nan 8.290 nan 0.000 0.426 69 D N 1.088 121.407 120.400 -0.135 0.000 2.133 69 D HA -0.138 4.490 4.640 -0.021 0.000 0.195 69 D C 1.864 178.045 176.300 -0.199 0.000 0.997 69 D CA 1.226 55.156 54.000 -0.116 0.000 0.840 69 D CB -0.216 40.538 40.800 -0.076 0.000 0.947 69 D HN 0.222 nan 8.370 nan 0.000 0.452 70 K N 0.318 120.496 120.400 -0.371 0.000 2.418 70 K HA 0.027 4.335 4.320 -0.021 0.000 0.195 70 K C 0.353 176.624 176.600 -0.547 0.000 1.035 70 K CA 0.110 55.980 56.287 -0.695 0.000 1.003 70 K CB 0.270 31.860 32.500 -1.515 0.000 0.793 70 K HN 0.123 nan 8.250 nan 0.000 0.494 71 Q N -0.293 119.379 119.800 -0.213 0.000 2.463 71 Q HA -0.233 4.094 4.340 -0.021 0.000 0.299 71 Q C -0.620 175.468 176.000 0.147 0.000 1.353 71 Q CA 0.934 56.765 55.803 0.047 0.000 0.828 71 Q CB -2.515 26.236 28.738 0.021 0.000 1.157 71 Q HN 0.489 nan 8.270 nan 0.000 0.436 72 Y N -0.354 119.944 120.300 -0.002 0.000 2.496 72 Y HA 0.357 4.895 4.550 -0.020 0.000 0.325 72 Y C 1.348 177.304 175.900 0.094 0.000 1.271 72 Y CA -1.096 56.965 58.100 -0.065 0.000 1.368 72 Y CB 1.045 39.308 38.460 -0.328 0.000 1.415 72 Y HN 0.036 nan 8.280 nan 0.000 0.527 73 E N 0.676 121.008 120.200 0.220 0.000 2.232 73 E HA 0.510 4.848 4.350 -0.021 0.000 0.265 73 E C -1.377 175.347 176.600 0.206 0.000 1.001 73 E CA -0.668 55.838 56.400 0.176 0.000 0.870 73 E CB 2.054 31.801 29.700 0.078 0.000 1.175 73 E HN 0.329 nan 8.360 nan 0.000 0.407 74 I N 2.197 122.885 120.570 0.196 0.000 2.499 74 I HA 0.234 4.391 4.170 -0.021 0.000 0.288 74 I C -1.356 174.857 176.117 0.160 0.000 1.048 74 I CA -0.930 60.490 61.300 0.200 0.000 1.062 74 I CB 1.564 39.704 38.000 0.234 0.000 1.238 74 I HN 0.220 nan 8.210 nan 0.000 0.426 75 L N 7.377 128.692 121.223 0.154 0.000 2.298 75 L HA 0.546 4.874 4.340 -0.021 0.000 0.284 75 L C -0.883 176.092 176.870 0.176 0.000 1.013 75 L CA -0.121 54.805 54.840 0.144 0.000 0.824 75 L CB 1.234 43.361 42.059 0.113 0.000 1.221 75 L HN 0.758 nan 8.230 nan 0.000 0.418 76 C N 5.721 125.151 119.300 0.216 0.000 2.322 76 C HA 0.877 5.325 4.460 -0.021 0.000 0.324 76 C C -0.520 174.664 174.990 0.323 0.000 1.284 76 C CA -0.354 58.833 59.018 0.282 0.000 1.606 76 C CB 0.610 28.566 27.740 0.360 0.000 2.251 76 C HN 0.682 nan 8.230 nan 0.000 0.502 77 V N 6.085 126.150 119.914 0.252 0.000 2.709 77 V HA 0.499 4.606 4.120 -0.021 0.000 0.308 77 V C 0.126 176.233 176.094 0.022 0.000 1.062 77 V CA -0.445 61.945 62.300 0.150 0.000 0.901 77 V CB 2.303 34.167 31.823 0.069 0.000 1.003 77 V HN 0.990 nan 8.190 nan 0.000 0.425 78 S N 3.275 118.813 115.700 -0.270 0.000 2.549 78 S HA 0.549 5.006 4.470 -0.021 0.000 0.279 78 S C -0.382 174.088 174.600 -0.217 0.000 1.321 78 S CA -0.474 57.469 58.200 -0.428 0.000 1.054 78 S CB 1.157 63.869 63.200 -0.814 0.000 0.899 78 S HN 0.804 nan 8.310 nan 0.000 0.497 79 Q N 1.453 121.181 119.800 -0.121 0.000 2.709 79 Q HA 0.355 4.683 4.340 -0.021 0.000 0.232 79 Q C -0.497 175.469 176.000 -0.057 0.000 0.856 79 Q CA -0.602 55.144 55.803 -0.095 0.000 0.788 79 Q CB 0.351 29.036 28.738 -0.088 0.000 1.386 79 Q HN 0.775 nan 8.270 nan 0.000 0.453 80 F N 1.030 120.908 119.950 -0.120 0.000 2.811 80 F HA 0.233 4.745 4.527 -0.025 0.000 0.301 80 F C 1.234 177.071 175.800 0.062 0.000 1.151 80 F CA 0.698 58.655 58.000 -0.072 0.000 1.412 80 F CB 0.079 38.981 39.000 -0.163 0.000 1.113 80 F HN 0.435 nan 8.300 nan 0.000 0.579 81 T N -1.898 112.325 114.554 -0.553 0.000 3.148 81 T HA 0.147 4.484 4.350 -0.021 0.000 0.253 81 T C 1.459 176.105 174.700 -0.090 0.000 1.134 81 T CA 0.320 62.252 62.100 -0.280 0.000 1.051 81 T CB -0.684 67.986 68.868 -0.331 0.000 0.959 81 T HN 0.512 nan 8.240 nan 0.000 0.525 82 L N 0.365 121.550 121.223 -0.063 0.000 2.622 82 L HA 0.082 4.410 4.340 -0.021 0.000 0.233 82 L C 1.218 178.080 176.870 -0.014 0.000 1.156 82 L CA 0.230 55.049 54.840 -0.035 0.000 0.866 82 L CB -0.475 41.567 42.059 -0.029 0.000 0.980 82 L HN 0.334 nan 8.230 nan 0.000 0.448 83 Q N -0.464 119.342 119.800 0.011 0.000 2.443 83 Q HA 0.107 4.434 4.340 -0.021 0.000 0.232 83 Q C 0.003 175.995 176.000 -0.013 0.000 1.026 83 Q CA -0.200 55.609 55.803 0.010 0.000 0.924 83 Q CB 0.958 29.723 28.738 0.045 0.000 1.256 83 Q HN 0.147 nan 8.270 nan 0.000 0.519 84 C N 0.874 120.170 119.300 -0.007 0.000 2.642 84 C HA 0.152 4.600 4.460 -0.021 0.000 0.420 84 C C 2.357 177.331 174.990 -0.026 0.000 1.349 84 C CA 0.083 59.093 59.018 -0.014 0.000 1.821 84 C CB -1.062 26.677 27.740 -0.002 0.000 2.637 84 C HN 0.830 nan 8.230 nan 0.000 0.605 85 V N 4.333 124.220 119.914 -0.044 0.000 2.323 85 V HA 0.189 4.297 4.120 -0.021 0.000 0.244 85 V C 2.405 178.469 176.094 -0.049 0.000 1.041 85 V CA 4.090 66.351 62.300 -0.065 0.000 1.025 85 V CB -1.369 30.414 31.823 -0.066 0.000 0.656 85 V HN 1.887 nan 8.190 nan 0.000 0.451 86 L N -1.788 119.415 121.223 -0.033 0.000 3.572 86 L HA -0.356 3.971 4.340 -0.021 0.000 0.053 86 L C 1.046 177.896 176.870 -0.035 0.000 4.349 86 L CA 2.955 57.779 54.840 -0.025 0.000 0.629 86 L CB -2.297 nan 42.059 nan 0.000 3.504 86 L HN 0.699 nan 8.230 nan 0.000 0.812 87 K N -0.416 119.956 120.400 -0.047 0.000 2.281 87 K HA 0.609 4.916 4.320 -0.021 0.000 0.242 87 K C 0.543 177.105 176.600 -0.063 0.000 0.971 87 K CA -0.127 56.129 56.287 -0.052 0.000 0.834 87 K CB 1.618 34.084 32.500 -0.055 0.000 1.181 87 K HN 2.553 nan 8.250 nan 0.000 0.435 88 G N 1.369 110.136 108.800 -0.056 0.000 2.804 88 G HA2 -0.258 3.690 3.960 -0.021 0.000 0.230 88 G HA3 -0.258 3.690 3.960 -0.021 0.000 0.230 88 G C -0.452 174.412 174.900 -0.060 0.000 1.386 88 G CA -0.551 44.514 45.100 -0.058 0.000 0.875 88 G HN 0.735 nan 8.290 nan 0.000 0.557 89 N N 0.785 119.449 118.700 -0.060 0.000 2.497 89 N HA 0.199 4.927 4.740 -0.021 0.000 0.284 89 N C 0.053 175.524 175.510 -0.066 0.000 1.459 89 N CA 0.372 53.389 53.050 -0.056 0.000 0.899 89 N CB 0.842 39.304 38.487 -0.041 0.000 1.316 89 N HN 0.836 nan 8.380 nan 0.000 0.500 90 K N -0.465 119.878 120.400 -0.095 0.000 2.480 90 K HA 0.679 4.987 4.320 -0.021 0.000 0.258 90 K C -3.072 173.405 176.600 -0.204 0.000 0.990 90 K CA -1.636 54.578 56.287 -0.120 0.000 0.857 90 K CB 0.583 33.019 32.500 -0.108 0.000 1.384 90 K HN -0.286 nan 8.250 nan 0.000 0.446 91 P HA 0.021 nan 4.420 nan 0.000 0.267 91 P C -1.213 175.583 177.300 -0.840 0.000 1.200 91 P CA 0.074 62.889 63.100 -0.474 0.000 0.772 91 P CB 0.360 31.818 31.700 -0.403 0.000 0.855 92 D N 1.457 121.478 120.400 -0.632 0.000 2.344 92 D HA 0.228 4.856 4.640 -0.021 0.000 0.239 92 D C -0.324 175.827 176.300 -0.248 0.000 1.064 92 D CA -0.397 53.343 54.000 -0.432 0.000 0.829 92 D CB 0.535 41.270 40.800 -0.108 0.000 1.129 92 D HN 0.257 nan 8.370 nan 0.000 0.506 93 F N 1.227 121.283 119.950 0.177 0.000 2.706 93 F HA 0.074 4.589 4.527 -0.020 0.000 0.308 93 F C 2.053 177.945 175.800 0.155 0.000 1.095 93 F CA -0.367 57.752 58.000 0.199 0.000 1.244 93 F CB 0.191 39.340 39.000 0.249 0.000 1.063 93 F HN 0.519 nan 8.300 nan 0.000 0.582 94 H N 0.196 119.361 119.070 0.159 0.000 2.456 94 H HA -0.069 4.474 4.556 -0.022 0.000 0.296 94 H C 1.674 177.046 175.328 0.074 0.000 1.079 94 H CA 1.617 57.722 56.048 0.095 0.000 1.322 94 H CB -0.261 29.529 29.762 0.046 0.000 1.388 94 H HN 0.310 nan 8.280 nan 0.000 0.538 95 L N 0.424 121.420 121.223 -0.377 0.000 2.446 95 L HA 0.303 4.631 4.340 -0.021 0.000 0.219 95 L C 1.222 178.040 176.870 -0.087 0.000 1.116 95 L CA -0.026 54.619 54.840 -0.326 0.000 0.844 95 L CB -0.169 41.709 42.059 -0.302 0.000 0.970 95 L HN 0.383 nan 8.230 nan 0.000 0.457 96 A N 0.705 123.553 122.820 0.047 0.000 2.425 96 A HA 0.213 4.521 4.320 -0.021 0.000 0.249 96 A C 0.128 177.724 177.584 0.020 0.000 1.084 96 A CA -0.266 51.824 52.037 0.088 0.000 0.781 96 A CB 0.281 19.438 19.000 0.260 0.000 1.019 96 A HN 0.215 nan 8.150 nan 0.000 0.490 97 M N 3.254 122.843 119.600 -0.019 0.000 2.238 97 M HA 0.229 4.697 4.480 -0.021 0.000 0.350 97 M C -2.121 174.161 176.300 -0.030 0.000 1.321 97 M CA -1.402 53.867 55.300 -0.051 0.000 1.097 97 M CB 0.332 32.863 32.600 -0.115 0.000 1.713 97 M HN 0.356 nan 8.290 nan 0.000 0.455 98 P HA -0.021 nan 4.420 nan 0.000 0.264 98 P C 0.239 177.526 177.300 -0.022 0.000 1.179 98 P CA 0.198 63.272 63.100 -0.043 0.000 0.763 98 P CB 0.462 32.150 31.700 -0.021 0.000 0.806 99 T N 1.167 115.689 114.554 -0.054 0.000 2.721 99 T HA -0.223 4.115 4.350 -0.021 0.000 0.268 99 T C 1.488 176.248 174.700 0.100 0.000 1.038 99 T CA 1.547 63.675 62.100 0.046 0.000 1.145 99 T CB -0.337 68.519 68.868 -0.020 0.000 0.858 99 T HN 0.551 nan 8.240 nan 0.000 0.459 100 E N 0.210 120.434 120.200 0.040 0.000 2.023 100 E HA -0.204 4.134 4.350 -0.021 0.000 0.196 100 E C 2.486 179.108 176.600 0.038 0.000 1.003 100 E CA 1.370 57.786 56.400 0.028 0.000 0.809 100 E CB -0.061 29.650 29.700 0.017 0.000 0.755 100 E HN 0.387 nan 8.360 nan 0.000 0.449 101 Q N -0.172 119.665 119.800 0.062 0.000 2.119 101 Q HA -0.064 4.264 4.340 -0.021 0.000 0.201 101 Q C 1.806 177.925 176.000 0.197 0.000 0.972 101 Q CA 1.426 57.303 55.803 0.124 0.000 0.847 101 Q CB -0.203 28.603 28.738 0.113 0.000 0.903 101 Q HN 0.301 nan 8.270 nan 0.000 0.433 102 A N 0.486 123.388 122.820 0.136 0.000 1.972 102 A HA -0.240 4.068 4.320 -0.021 0.000 0.219 102 A C 1.996 179.694 177.584 0.191 0.000 1.169 102 A CA 1.577 53.723 52.037 0.182 0.000 0.635 102 A CB -0.471 18.630 19.000 0.167 0.000 0.810 102 A HN 0.447 nan 8.150 nan 0.000 0.446 103 E N -0.451 119.728 120.200 -0.035 0.000 2.110 103 E HA -0.109 4.229 4.350 -0.021 0.000 0.193 103 E C 2.063 178.572 176.600 -0.151 0.000 0.988 103 E CA 0.952 57.061 56.400 -0.485 0.000 0.804 103 E CB -0.397 28.832 29.700 -0.785 0.000 0.745 103 E HN 0.519 nan 8.360 nan 0.000 0.458 104 G N 0.235 109.022 108.800 -0.022 0.000 2.446 104 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.217 104 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.217 104 G C 1.267 176.185 174.900 0.031 0.000 1.168 104 G CA 0.718 45.815 45.100 -0.005 0.000 0.771 104 G HN 0.244 nan 8.290 nan 0.000 0.551 105 F N -0.546 119.433 119.950 0.047 0.000 2.134 105 F HA -0.017 4.497 4.527 -0.021 0.000 0.299 105 F C 2.386 178.285 175.800 0.165 0.000 1.097 105 F CA 1.345 59.405 58.000 0.100 0.000 1.264 105 F CB -0.505 38.557 39.000 0.104 0.000 1.001 105 F HN 0.198 nan 8.300 nan 0.000 0.479 106 Y N 1.314 121.757 120.300 0.238 0.000 2.145 106 Y HA -0.268 4.271 4.550 -0.017 0.000 0.286 106 Y C 2.305 178.327 175.900 0.203 0.000 1.145 106 Y CA 1.824 60.048 58.100 0.207 0.000 1.148 106 Y CB -0.777 37.809 38.460 0.209 0.000 0.981 106 Y HN -0.043 nan 8.280 nan 0.000 0.507 107 N N -0.265 118.454 118.700 0.031 0.000 2.120 107 N HA -0.165 4.562 4.740 -0.021 0.000 0.188 107 N C 2.002 177.481 175.510 -0.053 0.000 1.024 107 N CA 1.583 54.593 53.050 -0.067 0.000 0.852 107 N CB -0.575 37.891 38.487 -0.035 0.000 1.003 107 N HN 0.317 nan 8.380 nan 0.000 0.424 108 S N 0.665 116.354 115.700 -0.018 0.000 2.383 108 S HA -0.108 4.350 4.470 -0.021 0.000 0.229 108 S C 1.681 176.291 174.600 0.017 0.000 1.030 108 S CA 0.628 58.808 58.200 -0.034 0.000 1.002 108 S CB -0.371 62.768 63.200 -0.101 0.000 0.829 108 S HN 0.399 nan 8.310 nan 0.000 0.467 109 F N 2.178 122.090 119.950 -0.064 0.000 2.134 109 F HA -0.051 4.464 4.527 -0.019 0.000 0.299 109 F C 1.769 177.514 175.800 -0.092 0.000 1.097 109 F CA 1.229 59.205 58.000 -0.040 0.000 1.264 109 F CB -0.264 38.743 39.000 0.011 0.000 1.001 109 F HN 0.088 nan 8.300 nan 0.000 0.479 110 L N -0.117 121.080 121.223 -0.044 0.000 2.056 110 L HA -0.169 4.159 4.340 -0.021 0.000 0.207 110 L C 2.420 179.212 176.870 -0.131 0.000 1.078 110 L CA 1.447 56.214 54.840 -0.121 0.000 0.749 110 L CB -0.768 41.202 42.059 -0.149 0.000 0.901 110 L HN 0.099 nan 8.230 nan 0.000 0.433 111 E N -0.118 120.019 120.200 -0.105 0.000 2.110 111 E HA -0.206 4.132 4.350 -0.021 0.000 0.193 111 E C 2.251 178.789 176.600 -0.103 0.000 0.988 111 E CA 1.111 57.460 56.400 -0.086 0.000 0.804 111 E CB -0.008 29.653 29.700 -0.066 0.000 0.745 111 E HN 0.271 nan 8.360 nan 0.000 0.458 112 Q N -0.150 119.564 119.800 -0.143 0.000 2.079 112 Q HA -0.091 4.236 4.340 -0.021 0.000 0.200 112 Q C 2.426 178.317 176.000 -0.181 0.000 0.974 112 Q CA 0.875 56.584 55.803 -0.156 0.000 0.840 112 Q CB -0.316 28.318 28.738 -0.174 0.000 0.898 112 Q HN 0.369 nan 8.270 nan 0.000 0.430 113 L N 0.178 121.232 121.223 -0.281 0.000 2.012 113 L HA -0.236 4.092 4.340 -0.021 0.000 0.210 113 L C 2.655 179.499 176.870 -0.043 0.000 1.073 113 L CA 1.382 56.104 54.840 -0.197 0.000 0.748 113 L CB -0.274 41.647 42.059 -0.230 0.000 0.891 113 L HN 0.212 nan 8.230 nan 0.000 0.431 114 R N -0.172 120.294 120.500 -0.058 0.000 2.073 114 R HA -0.162 4.165 4.340 -0.021 0.000 0.234 114 R C 2.294 178.578 176.300 -0.026 0.000 1.134 114 R CA 1.247 57.326 56.100 -0.035 0.000 0.952 114 R CB -0.251 30.022 30.300 -0.046 0.000 0.850 114 R HN 0.359 nan 8.270 nan 0.000 0.433 115 K N -0.257 120.122 120.400 -0.036 0.000 2.097 115 K HA -0.067 4.241 4.320 -0.021 0.000 0.206 115 K C 1.864 178.462 176.600 -0.004 0.000 1.049 115 K CA 1.595 57.866 56.287 -0.026 0.000 0.933 115 K CB 0.003 32.482 32.500 -0.035 0.000 0.717 115 K HN 0.153 nan 8.250 nan 0.000 0.442 116 T N -0.237 114.319 114.554 0.004 0.000 3.054 116 T HA -0.031 4.306 4.350 -0.021 0.000 0.259 116 T C 0.452 175.219 174.700 0.112 0.000 1.092 116 T CA 0.658 62.774 62.100 0.026 0.000 1.121 116 T CB -0.042 68.819 68.868 -0.012 0.000 0.912 116 T HN 0.146 nan 8.240 nan 0.000 0.489 117 Y N 1.458 121.730 120.300 -0.047 0.000 3.304 117 Y HA 0.583 5.120 4.550 -0.021 0.000 0.302 117 Y C -0.553 175.330 175.900 -0.027 0.000 1.660 117 Y CA -1.913 56.168 58.100 -0.032 0.000 0.779 117 Y CB 0.738 39.182 38.460 -0.027 0.000 1.242 117 Y HN -0.287 nan 8.280 nan 0.000 0.741 118 R N 1.227 121.418 120.500 -0.514 0.000 2.388 118 R HA 0.279 4.606 4.340 -0.021 0.000 0.314 118 R C -2.273 173.836 176.300 -0.319 0.000 0.959 118 R CA -1.666 54.166 56.100 -0.447 0.000 0.851 118 R CB 1.675 31.597 30.300 -0.631 0.000 1.168 118 R HN 0.297 nan 8.270 nan 0.000 0.472 119 P HA -0.264 nan 4.420 nan 0.000 0.216 119 P C 1.085 178.325 177.300 -0.099 0.000 1.150 119 P CA 1.244 64.283 63.100 -0.102 0.000 0.843 119 P CB 0.306 31.964 31.700 -0.070 0.000 0.787 120 E N -0.579 119.551 120.200 -0.117 0.000 2.418 120 E HA -0.108 4.230 4.350 -0.021 0.000 0.197 120 E C 1.104 177.648 176.600 -0.092 0.000 1.026 120 E CA 0.950 57.297 56.400 -0.088 0.000 0.862 120 E CB -0.730 28.922 29.700 -0.079 0.000 0.799 120 E HN 0.194 nan 8.360 nan 0.000 0.518 121 L N 1.202 122.332 121.223 -0.154 0.000 2.628 121 L HA 0.273 4.601 4.340 -0.021 0.000 0.229 121 L C 0.362 177.216 176.870 -0.025 0.000 1.137 121 L CA 0.052 54.819 54.840 -0.121 0.000 0.909 121 L CB 0.069 41.966 42.059 -0.270 0.000 1.137 121 L HN 0.087 nan 8.230 nan 0.000 0.470 122 I N 0.141 120.699 120.570 -0.019 0.000 2.406 122 I HA 0.364 4.521 4.170 -0.021 0.000 0.290 122 I C 0.118 176.262 176.117 0.045 0.000 0.999 122 I CA -0.437 60.889 61.300 0.044 0.000 1.124 122 I CB 1.536 39.557 38.000 0.034 0.000 1.289 122 I HN -0.033 nan 8.210 nan 0.000 0.441 123 K N 4.704 125.149 120.400 0.076 0.000 2.444 123 K HA 0.566 4.874 4.320 -0.021 0.000 0.252 123 K C -1.010 175.660 176.600 0.116 0.000 0.993 123 K CA -0.619 55.715 56.287 0.077 0.000 0.847 123 K CB 3.138 35.676 32.500 0.063 0.000 1.340 123 K HN 0.704 nan 8.250 nan 0.000 0.446 124 D N -1.142 119.334 120.400 0.127 0.000 2.610 124 D HA 0.397 5.025 4.640 -0.021 0.000 0.271 124 D C 0.239 176.640 176.300 0.167 0.000 1.174 124 D CA -0.624 53.489 54.000 0.189 0.000 0.949 124 D CB 0.905 41.852 40.800 0.244 0.000 1.430 124 D HN 0.463 nan 8.370 nan 0.000 0.467 125 G N -0.490 108.426 108.800 0.193 0.000 3.022 125 G HA2 0.322 4.270 3.960 -0.021 0.000 0.157 125 G HA3 0.322 4.270 3.960 -0.021 0.000 0.157 125 G C -0.607 174.380 174.900 0.145 0.000 1.691 125 G CA -0.370 44.809 45.100 0.131 0.000 1.079 125 G HN 0.537 nan 8.290 nan 0.000 0.549 126 K N -0.413 120.057 120.400 0.117 0.000 2.656 126 K HA 0.282 4.590 4.320 -0.021 0.000 0.241 126 K C 0.316 176.995 176.600 0.132 0.000 0.967 126 K CA -0.681 55.688 56.287 0.137 0.000 0.946 126 K CB 1.088 33.644 32.500 0.093 0.000 1.164 126 K HN 0.287 nan 8.250 nan 0.000 0.459 127 F N 3.101 123.082 119.950 0.050 0.000 2.063 127 F HA -0.267 4.249 4.527 -0.019 0.000 0.297 127 F C 1.735 177.522 175.800 -0.022 0.000 1.099 127 F CA 2.776 60.761 58.000 -0.025 0.000 1.220 127 F CB -0.080 38.930 39.000 0.018 0.000 0.972 127 F HN 0.726 nan 8.300 nan 0.000 0.487 128 G N -0.471 108.443 108.800 0.190 0.000 2.448 128 G HA2 0.068 4.015 3.960 -0.021 0.000 0.219 128 G HA3 0.068 4.015 3.960 -0.021 0.000 0.219 128 G C 0.653 175.540 174.900 -0.022 0.000 1.127 128 G CA 0.469 45.608 45.100 0.065 0.000 0.766 128 G HN 0.677 nan 8.290 nan 0.000 0.552 129 A N -0.846 121.975 122.820 0.002 0.000 2.286 129 A HA 0.538 4.846 4.320 -0.021 0.000 0.286 129 A C -0.701 176.935 177.584 0.088 0.000 1.097 129 A CA -0.773 51.293 52.037 0.048 0.000 0.821 129 A CB 0.485 19.517 19.000 0.053 0.000 1.076 129 A HN 0.252 nan 8.150 nan 0.000 0.490 130 Y N 2.140 122.428 120.300 -0.021 0.000 2.624 130 Y HA 0.452 5.004 4.550 0.003 0.000 0.354 130 Y C -0.193 175.705 175.900 -0.002 0.000 1.051 130 Y CA -0.429 57.662 58.100 -0.015 0.000 1.377 130 Y CB -0.238 38.218 38.460 -0.007 0.000 1.168 130 Y HN 0.514 nan 8.280 nan 0.000 0.525 131 M N 5.472 125.001 119.600 -0.118 0.000 2.404 131 M HA 0.348 4.816 4.480 -0.021 0.000 0.338 131 M C -0.586 175.559 176.300 -0.257 0.000 1.150 131 M CA -0.886 54.309 55.300 -0.176 0.000 1.016 131 M CB 1.682 34.251 32.600 -0.052 0.000 1.672 131 M HN 0.367 nan 8.290 nan 0.000 0.448 132 Q N 2.549 122.227 119.800 -0.203 0.000 2.322 132 Q HA 0.373 4.701 4.340 -0.021 0.000 0.256 132 Q C -0.998 175.025 176.000 0.038 0.000 0.960 132 Q CA -0.286 55.450 55.803 -0.112 0.000 0.934 132 Q CB 1.402 30.103 28.738 -0.060 0.000 1.200 132 Q HN 0.489 nan 8.270 nan 0.000 0.435 133 V N 4.417 124.327 119.914 -0.007 0.000 2.294 133 V HA 0.167 4.275 4.120 -0.021 0.000 0.272 133 V C 0.149 176.268 176.094 0.041 0.000 1.027 133 V CA -0.637 61.697 62.300 0.058 0.000 0.823 133 V CB 0.271 32.109 31.823 0.025 0.000 1.030 133 V HN 0.644 nan 8.190 nan 0.000 0.457 134 H N 5.895 124.955 119.070 -0.016 0.000 2.800 134 H HA 0.448 4.991 4.556 -0.022 0.000 0.291 134 H C -0.553 174.775 175.328 -0.001 0.000 1.076 134 H CA -0.075 55.966 56.048 -0.011 0.000 1.452 134 H CB 1.340 31.094 29.762 -0.014 0.000 1.461 134 H HN 0.483 nan 8.280 nan 0.000 0.488 135 I N 3.312 123.925 120.570 0.073 0.000 2.439 135 I HA 0.059 4.217 4.170 -0.021 0.000 0.283 135 I C 0.045 176.187 176.117 0.040 0.000 1.023 135 I CA -0.354 60.978 61.300 0.053 0.000 1.100 135 I CB 2.066 40.086 38.000 0.032 0.000 1.238 135 I HN 0.465 nan 8.210 nan 0.000 0.445 136 Q N 5.988 125.813 119.800 0.042 0.000 2.571 136 Q HA 0.173 4.501 4.340 -0.021 0.000 0.222 136 Q C -0.337 175.678 176.000 0.024 0.000 1.167 136 Q CA -0.451 55.370 55.803 0.029 0.000 0.966 136 Q CB 0.435 29.188 28.738 0.025 0.000 1.274 136 Q HN 0.508 nan 8.270 nan 0.000 0.552 137 N N 2.859 121.571 118.700 0.020 0.000 2.431 137 N HA -0.052 4.676 4.740 -0.021 0.000 0.265 137 N C -1.174 174.343 175.510 0.012 0.000 1.184 137 N CA 0.134 53.195 53.050 0.018 0.000 0.943 137 N CB 0.957 39.453 38.487 0.016 0.000 1.080 137 N HN 0.522 nan 8.380 nan 0.000 0.477 138 D N 2.987 123.393 120.400 0.010 0.000 2.468 138 D HA 0.442 5.070 4.640 -0.021 0.000 0.218 138 D C 0.826 177.113 176.300 -0.021 0.000 1.155 138 D CA 0.352 54.352 54.000 -0.001 0.000 0.924 138 D CB -0.280 40.528 40.800 0.013 0.000 1.029 138 D HN 0.742 nan 8.370 nan 0.000 0.515 139 G N 4.200 112.989 108.800 -0.017 0.000 3.826 139 G HA2 -0.115 3.833 3.960 -0.021 0.000 0.194 139 G HA3 -0.115 3.833 3.960 -0.021 0.000 0.194 139 G C -1.860 173.042 174.900 0.003 0.000 2.087 139 G CA -0.197 44.889 45.100 -0.022 0.000 1.230 139 G HN 0.587 nan 8.290 nan 0.000 0.393 140 P HA 0.711 nan 4.420 nan 0.000 0.276 140 P C -1.125 176.195 177.300 0.034 0.000 1.252 140 P CA -0.255 62.855 63.100 0.016 0.000 0.802 140 P CB 2.095 33.806 31.700 0.018 0.000 1.035 141 V N 1.106 121.039 119.914 0.031 0.000 2.525 141 V HA 0.410 4.517 4.120 -0.021 0.000 0.299 141 V C -0.360 175.760 176.094 0.043 0.000 1.034 141 V CA -0.231 62.112 62.300 0.071 0.000 0.863 141 V CB 1.926 33.792 31.823 0.072 0.000 0.999 141 V HN 0.764 nan 8.190 nan 0.000 0.423 142 T N 6.172 120.751 114.554 0.041 0.000 2.921 142 T HA 0.660 4.998 4.350 -0.021 0.000 0.297 142 T C -0.911 173.791 174.700 0.003 0.000 1.013 142 T CA -0.393 61.718 62.100 0.019 0.000 0.990 142 T CB 1.549 70.425 68.868 0.013 0.000 1.023 142 T HN 0.294 nan 8.240 nan 0.000 0.447 143 I N 2.483 123.054 120.570 0.001 0.000 2.533 143 I HA 0.381 4.539 4.170 -0.021 0.000 0.290 143 I C 0.041 176.156 176.117 -0.003 0.000 1.056 143 I CA -0.827 60.465 61.300 -0.014 0.000 1.057 143 I CB 2.263 40.254 38.000 -0.015 0.000 1.240 143 I HN 0.680 nan 8.210 nan 0.000 0.423 144 E N 6.010 126.204 120.200 -0.011 0.000 2.197 144 E HA 0.632 4.970 4.350 -0.021 0.000 0.281 144 E C -1.012 175.589 176.600 0.003 0.000 0.995 144 E CA -0.531 55.867 56.400 -0.003 0.000 0.808 144 E CB 2.176 31.870 29.700 -0.010 0.000 1.093 144 E HN 0.368 nan 8.360 nan 0.000 0.394 145 L N 2.199 123.432 121.223 0.016 0.000 2.341 145 L HA 0.569 4.896 4.340 -0.021 0.000 0.267 145 L C -0.301 176.585 176.870 0.028 0.000 1.009 145 L CA -0.649 54.208 54.840 0.028 0.000 0.819 145 L CB 2.045 44.135 42.059 0.051 0.000 1.323 145 L HN 0.557 nan 8.230 nan 0.000 0.425 146 E N 0.070 120.290 120.200 0.033 0.000 2.352 146 E HA 0.357 4.695 4.350 -0.021 0.000 0.280 146 E C -0.969 175.657 176.600 0.044 0.000 0.930 146 E CA -0.255 56.163 56.400 0.029 0.000 0.765 146 E CB 2.549 32.258 29.700 0.014 0.000 1.219 146 E HN 0.558 nan 8.360 nan 0.000 0.434 147 S N 2.256 117.983 115.700 0.044 0.000 2.400 147 S HA 0.177 4.635 4.470 -0.021 0.000 0.170 147 S C -1.431 173.182 174.600 0.022 0.000 0.917 147 S CA 0.116 58.347 58.200 0.051 0.000 1.028 147 S CB -0.560 62.673 63.200 0.055 0.000 0.810 147 S HN 0.483 nan 8.310 nan 0.000 0.504 148 P HA -0.162 nan 4.420 nan 0.000 0.211 148 P C 0.372 177.669 177.300 -0.005 0.000 0.948 148 P CA 1.767 64.857 63.100 -0.017 0.000 1.010 148 P CB -0.449 31.238 31.700 -0.022 0.000 0.737 149 A N 0.000 122.819 122.820 -0.002 0.000 2.254 149 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486