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 2b3j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNDIYFMTL AIEEAKKAAQ LGEVPIGAII TKDDEVIARA HNLRETLQQP DATA SEQUENCE TAHAEHIAIE RAAKVLGSWR LEGCTLYVTL EPCVMCAGTI VMSRIPRVVY DATA SEQUENCE GADDPKGGCS GSLMNLLQQS NFNHRAIVDK GVLKEACSTL LTTFFKNLRA DATA SEQUENCE N 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N -0.112 114.429 114.554 -0.022 0.000 2.942 2 T HA 0.579 4.929 4.350 0.000 0.000 0.289 2 T C 0.664 175.337 174.700 -0.046 0.000 1.044 2 T CA -0.551 61.536 62.100 -0.022 0.000 1.023 2 T CB 1.645 70.522 68.868 0.016 0.000 1.123 2 T HN 0.698 nan 8.240 nan 0.000 0.512 3 N N 0.387 119.053 118.700 -0.057 0.000 2.084 3 N HA -0.156 4.584 4.740 0.000 0.000 0.190 3 N C 0.993 176.460 175.510 -0.072 0.000 1.030 3 N CA 1.308 54.261 53.050 -0.161 0.000 0.849 3 N CB -0.160 38.329 38.487 0.002 0.000 1.012 3 N HN 0.630 nan 8.380 nan 0.000 0.423 4 D N 0.940 121.427 120.400 0.144 0.000 2.133 4 D HA -0.185 4.455 4.640 0.000 0.000 0.192 4 D C 2.157 178.505 176.300 0.080 0.000 1.001 4 D CA 1.447 55.606 54.000 0.265 0.000 0.844 4 D CB -0.627 40.353 40.800 0.299 0.000 0.944 4 D HN 0.353 nan 8.370 nan 0.000 0.447 5 I N 0.077 120.669 120.570 0.037 0.000 2.202 5 I HA -0.227 3.943 4.170 0.000 0.000 0.242 5 I C 2.493 178.575 176.117 -0.057 0.000 1.091 5 I CA 1.579 62.883 61.300 0.007 0.000 1.368 5 I CB -1.559 36.450 38.000 0.014 0.000 1.058 5 I HN 0.057 nan 8.210 nan 0.000 0.410 6 Y N 0.831 120.989 120.300 -0.238 0.000 2.053 6 Y HA -0.286 4.264 4.550 0.000 0.000 0.277 6 Y C 2.241 177.945 175.900 -0.327 0.000 1.159 6 Y CA 2.492 60.394 58.100 -0.330 0.000 1.125 6 Y CB -0.819 37.325 38.460 -0.526 0.000 0.969 6 Y HN 0.329 nan 8.280 nan 0.000 0.492 7 F N -0.598 119.092 119.950 -0.433 0.000 2.161 7 F HA -0.237 4.290 4.527 0.000 0.000 0.300 7 F C 2.440 177.923 175.800 -0.529 0.000 1.089 7 F CA 1.673 59.266 58.000 -0.679 0.000 1.282 7 F CB -1.118 37.197 39.000 -1.141 0.000 1.010 7 F HN 0.213 nan 8.300 nan 0.000 0.485 8 M N 0.599 120.076 119.600 -0.205 0.000 2.159 8 M HA -0.153 4.328 4.480 0.000 0.000 0.263 8 M C 2.382 178.643 176.300 -0.065 0.000 1.063 8 M CA 2.197 57.478 55.300 -0.031 0.000 1.110 8 M CB -1.094 31.541 32.600 0.060 0.000 1.374 8 M HN 0.254 nan 8.290 nan 0.000 0.411 9 T N -1.921 112.548 114.554 -0.141 0.000 2.788 9 T HA -0.115 4.235 4.350 0.000 0.000 0.268 9 T C 1.689 176.299 174.700 -0.149 0.000 1.044 9 T CA 1.245 63.266 62.100 -0.131 0.000 1.139 9 T CB -0.663 68.113 68.868 -0.154 0.000 0.867 9 T HN 0.306 nan 8.240 nan 0.000 0.454 10 L N 1.527 122.612 121.223 -0.230 0.000 2.141 10 L HA 0.298 4.638 4.340 0.000 0.000 0.209 10 L C 3.007 179.838 176.870 -0.064 0.000 1.094 10 L CA 1.265 56.004 54.840 -0.169 0.000 0.763 10 L CB -1.286 40.652 42.059 -0.202 0.000 0.908 10 L HN 0.452 nan 8.230 nan 0.000 0.437 11 A N -0.808 121.993 122.820 -0.032 0.000 1.929 11 A HA -0.081 4.239 4.320 0.000 0.000 0.216 11 A C 2.287 179.879 177.584 0.014 0.000 1.176 11 A CA 1.131 53.183 52.037 0.026 0.000 0.628 11 A CB -0.528 18.522 19.000 0.084 0.000 0.816 11 A HN 0.348 nan 8.150 nan 0.000 0.444 12 I N -0.120 120.447 120.570 -0.006 0.000 2.394 12 I HA -0.186 3.984 4.170 0.000 0.000 0.251 12 I C 3.014 179.116 176.117 -0.025 0.000 1.136 12 I CA 1.293 62.588 61.300 -0.009 0.000 1.425 12 I CB -0.523 37.470 38.000 -0.011 0.000 1.079 12 I HN 0.545 nan 8.210 nan 0.000 0.425 13 E N 1.002 121.179 120.200 -0.039 0.000 2.077 13 E HA -0.237 4.113 4.350 0.000 0.000 0.193 13 E C 1.975 178.541 176.600 -0.056 0.000 0.989 13 E CA 1.349 57.720 56.400 -0.048 0.000 0.800 13 E CB -0.532 29.137 29.700 -0.052 0.000 0.746 13 E HN 0.467 nan 8.360 nan 0.000 0.452 14 E N -0.084 120.098 120.200 -0.030 0.000 2.077 14 E HA -0.049 4.302 4.350 0.000 0.000 0.193 14 E C 2.469 179.046 176.600 -0.038 0.000 0.989 14 E CA 1.190 57.580 56.400 -0.017 0.000 0.800 14 E CB -0.502 29.245 29.700 0.079 0.000 0.746 14 E HN 0.556 nan 8.360 nan 0.000 0.452 15 A N 1.653 124.462 122.820 -0.017 0.000 1.933 15 A HA -0.211 4.110 4.320 0.000 0.000 0.218 15 A C 2.063 179.606 177.584 -0.067 0.000 1.175 15 A CA 1.582 53.600 52.037 -0.031 0.000 0.628 15 A CB -0.329 18.657 19.000 -0.022 0.000 0.814 15 A HN 0.126 nan 8.150 nan 0.000 0.444 16 K N -0.213 120.146 120.400 -0.068 0.000 2.097 16 K HA -0.103 4.217 4.320 0.000 0.000 0.205 16 K C 1.999 178.535 176.600 -0.108 0.000 1.050 16 K CA 1.429 57.674 56.287 -0.069 0.000 0.938 16 K CB -0.142 32.327 32.500 -0.052 0.000 0.718 16 K HN 0.445 nan 8.250 nan 0.000 0.442 17 K N 0.718 121.006 120.400 -0.187 0.000 2.057 17 K HA -0.117 4.203 4.320 0.000 0.000 0.207 17 K C 2.248 178.696 176.600 -0.255 0.000 1.049 17 K CA 1.309 57.420 56.287 -0.294 0.000 0.931 17 K CB -0.185 31.958 32.500 -0.595 0.000 0.714 17 K HN 0.109 nan 8.250 nan 0.000 0.440 18 A N 1.598 124.292 122.820 -0.210 0.000 1.908 18 A HA -0.161 4.159 4.320 0.000 0.000 0.218 18 A C 2.383 179.928 177.584 -0.064 0.000 1.181 18 A CA 1.952 53.964 52.037 -0.043 0.000 0.627 18 A CB -0.741 18.258 19.000 -0.001 0.000 0.818 18 A HN 0.351 nan 8.150 nan 0.000 0.445 19 A N -0.931 121.842 122.820 -0.078 0.000 1.933 19 A HA -0.198 4.122 4.320 0.000 0.000 0.218 19 A C 2.079 179.678 177.584 0.024 0.000 1.175 19 A CA 1.671 53.698 52.037 -0.018 0.000 0.628 19 A CB -0.494 18.506 19.000 0.000 0.000 0.814 19 A HN 0.651 nan 8.150 nan 0.000 0.444 20 Q N -0.724 119.066 119.800 -0.016 0.000 2.224 20 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 20 Q C 1.592 177.596 176.000 0.007 0.000 0.970 20 Q CA 0.890 56.688 55.803 -0.009 0.000 0.865 20 Q CB -0.163 28.553 28.738 -0.036 0.000 0.922 20 Q HN 0.662 nan 8.270 nan 0.000 0.445 21 L N -1.198 120.031 121.223 0.009 0.000 2.558 21 L HA 0.144 4.484 4.340 0.000 0.000 0.225 21 L C 1.030 177.931 176.870 0.052 0.000 1.128 21 L CA 0.411 55.270 54.840 0.032 0.000 0.868 21 L CB 0.142 42.232 42.059 0.051 0.000 1.006 21 L HN 0.407 nan 8.230 nan 0.000 0.454 22 G N -0.198 108.648 108.800 0.078 0.000 2.132 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.234 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.234 22 G C 0.086 175.094 174.900 0.180 0.000 0.989 22 G CA -0.261 44.926 45.100 0.145 0.000 0.676 22 G HN 0.333 nan 8.290 nan 0.000 0.522 23 E N -0.340 119.882 120.200 0.037 0.000 2.250 23 E HA 0.498 4.848 4.350 0.000 0.000 0.265 23 E C 0.632 176.883 176.600 -0.582 0.000 1.033 23 E CA -0.859 55.470 56.400 -0.118 0.000 0.888 23 E CB 1.946 31.606 29.700 -0.068 0.000 1.151 23 E HN 0.117 nan 8.360 nan 0.000 0.412 24 V N 3.998 123.462 119.914 -0.750 0.000 2.493 24 V HA 0.001 4.121 4.120 0.000 0.000 0.292 24 V C -1.791 173.895 176.094 -0.680 0.000 1.016 24 V CA -0.751 60.842 62.300 -1.179 0.000 1.097 24 V CB -0.114 31.362 31.823 -0.577 0.000 0.947 24 V HN 0.485 nan 8.190 nan 0.000 0.479 25 P HA 0.180 nan 4.420 nan 0.000 0.258 25 P C -0.563 176.636 177.300 -0.168 0.000 1.563 25 P CA 0.572 63.497 63.100 -0.292 0.000 1.241 25 P CB -0.131 31.448 31.700 -0.202 0.000 1.811 26 I N 1.848 122.337 120.570 -0.136 0.000 2.499 26 I HA 0.538 4.708 4.170 0.000 0.000 0.288 26 I C 0.533 176.639 176.117 -0.018 0.000 1.048 26 I CA -0.726 60.525 61.300 -0.080 0.000 1.062 26 I CB 2.659 40.579 38.000 -0.132 0.000 1.238 26 I HN 0.161 nan 8.210 nan 0.000 0.426 27 G N 3.820 112.629 108.800 0.015 0.000 2.533 27 G HA2 0.873 4.834 3.960 0.000 0.000 0.304 27 G HA3 0.873 4.834 3.960 0.000 0.000 0.304 27 G C -1.614 173.325 174.900 0.064 0.000 1.263 27 G CA -0.634 44.499 45.100 0.055 0.000 0.964 27 G HN 0.770 nan 8.290 nan 0.000 0.479 28 A N 0.478 123.344 122.820 0.077 0.000 2.539 28 A HA 0.825 5.145 4.320 0.000 0.000 0.296 28 A C -1.293 176.343 177.584 0.087 0.000 1.073 28 A CA -0.548 51.541 52.037 0.086 0.000 0.700 28 A CB 1.570 20.612 19.000 0.069 0.000 1.296 28 A HN 0.604 nan 8.150 nan 0.000 0.405 29 I N 1.342 121.980 120.570 0.114 0.000 2.619 29 I HA 0.461 4.631 4.170 0.000 0.000 0.292 29 I C -0.981 175.196 176.117 0.100 0.000 1.100 29 I CA -0.402 60.952 61.300 0.090 0.000 1.043 29 I CB 1.812 39.857 38.000 0.075 0.000 1.239 29 I HN 0.437 nan 8.210 nan 0.000 0.420 30 I N 3.398 123.984 120.570 0.026 0.000 2.465 30 I HA 0.586 4.756 4.170 0.000 0.000 0.291 30 I C 0.332 176.406 176.117 -0.072 0.000 1.014 30 I CA -0.505 60.793 61.300 -0.004 0.000 1.093 30 I CB 1.919 39.910 38.000 -0.014 0.000 1.267 30 I HN 0.827 nan 8.210 nan 0.000 0.431 31 T N 1.690 116.180 114.554 -0.107 0.000 2.930 31 T HA 0.857 5.207 4.350 0.000 0.000 0.290 31 T C -0.733 173.914 174.700 -0.087 0.000 1.052 31 T CA -0.926 61.062 62.100 -0.186 0.000 1.017 31 T CB 2.157 70.740 68.868 -0.475 0.000 1.137 31 T HN 0.630 nan 8.240 nan 0.000 0.511 32 K N 0.850 121.215 120.400 -0.059 0.000 2.615 32 K HA 0.465 4.785 4.320 0.000 0.000 0.249 32 K C -1.177 175.428 176.600 0.009 0.000 0.977 32 K CA -0.257 56.019 56.287 -0.019 0.000 0.833 32 K CB 0.491 32.979 32.500 -0.020 0.000 1.208 32 K HN 0.674 nan 8.250 nan 0.000 0.443 33 D N 3.347 123.765 120.400 0.030 0.000 2.907 33 D HA -0.213 4.427 4.640 0.000 0.000 0.226 33 D C -0.205 176.151 176.300 0.094 0.000 1.141 33 D CA 2.137 56.169 54.000 0.052 0.000 0.779 33 D CB -2.065 38.757 40.800 0.038 0.000 1.095 33 D HN 1.024 nan 8.370 nan 0.000 0.430 34 D N -0.793 119.683 120.400 0.127 0.000 2.870 34 D HA -0.255 4.386 4.640 0.000 0.000 0.228 34 D C 0.127 176.608 176.300 0.303 0.000 1.147 34 D CA 1.677 55.849 54.000 0.287 0.000 0.757 34 D CB -1.898 39.079 40.800 0.295 0.000 1.091 34 D HN 0.741 nan 8.370 nan 0.000 0.429 35 E N -0.249 120.020 120.200 0.115 0.000 2.241 35 E HA 0.496 4.846 4.350 0.000 0.000 0.263 35 E C -0.171 176.435 176.600 0.010 0.000 0.882 35 E CA -0.604 55.862 56.400 0.110 0.000 0.769 35 E CB 2.065 31.808 29.700 0.073 0.000 1.185 35 E HN 0.327 nan 8.360 nan 0.000 0.415 36 V N 7.013 126.957 119.914 0.049 0.000 2.509 36 V HA -0.054 4.066 4.120 0.000 0.000 0.297 36 V C 1.336 177.430 176.094 0.001 0.000 1.014 36 V CA 0.841 63.132 62.300 -0.015 0.000 1.127 36 V CB 0.029 31.895 31.823 0.072 0.000 0.925 36 V HN 0.713 nan 8.190 nan 0.000 0.480 37 I N 1.979 122.535 120.570 -0.023 0.000 4.181 37 I HA 0.747 4.917 4.170 0.000 0.000 0.331 37 I C 0.615 176.731 176.117 -0.002 0.000 1.312 37 I CA 0.244 61.539 61.300 -0.008 0.000 1.146 37 I CB 0.517 38.507 38.000 -0.016 0.000 1.074 37 I HN 0.574 nan 8.210 nan 0.000 0.402 38 A N 1.891 124.710 122.820 -0.002 0.000 2.599 38 A HA 0.818 5.138 4.320 0.000 0.000 0.294 38 A C -1.113 176.481 177.584 0.017 0.000 1.055 38 A CA -0.837 51.205 52.037 0.008 0.000 0.683 38 A CB 1.280 20.281 19.000 0.002 0.000 1.278 38 A HN 0.425 nan 8.150 nan 0.000 0.412 39 R N 0.296 120.814 120.500 0.030 0.000 2.707 39 R HA 0.935 5.276 4.340 0.000 0.000 0.272 39 R C -0.540 175.795 176.300 0.057 0.000 1.011 39 R CA -0.329 55.800 56.100 0.048 0.000 0.893 39 R CB 1.848 32.181 30.300 0.055 0.000 1.233 39 R HN 2.144 nan 8.270 nan 0.000 0.464 40 A N 0.938 123.803 122.820 0.075 0.000 2.564 40 A HA 0.689 5.009 4.320 0.000 0.000 0.291 40 A C -1.734 175.911 177.584 0.101 0.000 1.102 40 A CA -0.846 51.214 52.037 0.039 0.000 0.660 40 A CB 1.489 20.468 19.000 -0.036 0.000 1.283 40 A HN 0.998 nan 8.150 nan 0.000 0.430 41 H N -0.022 119.052 119.070 0.007 0.000 3.008 41 H HA 0.543 5.100 4.556 0.000 0.000 0.354 41 H C -0.702 174.618 175.328 -0.014 0.000 1.252 41 H CA -0.902 55.138 56.048 -0.014 0.000 1.117 41 H CB 0.770 30.517 29.762 -0.025 0.000 1.857 41 H HN 0.623 nan 8.280 nan 0.000 0.547 42 N N 0.542 119.261 118.700 0.033 0.000 2.412 42 N HA -0.004 4.736 4.740 0.000 0.000 0.258 42 N C -0.012 175.495 175.510 -0.006 0.000 1.236 42 N CA 0.199 53.237 53.050 -0.020 0.000 0.882 42 N CB 0.148 38.590 38.487 -0.076 0.000 1.066 42 N HN 0.617 nan 8.380 nan 0.000 0.465 43 L N 3.147 124.357 121.223 -0.023 0.000 3.519 43 L HA 0.241 4.581 4.340 0.000 0.000 0.323 43 L C 1.706 178.577 176.870 0.001 0.000 1.289 43 L CA -0.252 54.578 54.840 -0.017 0.000 1.039 43 L CB 0.195 42.212 42.059 -0.070 0.000 1.438 43 L HN 0.503 nan 8.230 nan 0.000 0.619 44 R N 0.602 121.115 120.500 0.022 0.000 2.094 44 R HA -0.167 4.174 4.340 0.000 0.000 0.239 44 R C 1.627 177.938 176.300 0.018 0.000 1.137 44 R CA 1.522 57.637 56.100 0.025 0.000 0.943 44 R CB 0.047 30.387 30.300 0.067 0.000 0.850 44 R HN 0.291 nan 8.270 nan 0.000 0.433 45 E N -0.132 120.084 120.200 0.027 0.000 2.106 45 E HA -0.091 4.259 4.350 0.000 0.000 0.192 45 E C 2.054 178.668 176.600 0.023 0.000 0.984 45 E CA 1.339 57.757 56.400 0.030 0.000 0.806 45 E CB -0.275 29.452 29.700 0.044 0.000 0.750 45 E HN 0.325 nan 8.360 nan 0.000 0.458 46 T N 1.403 115.971 114.554 0.023 0.000 2.777 46 T HA -0.041 4.310 4.350 0.000 0.000 0.266 46 T C 1.954 176.660 174.700 0.011 0.000 1.040 46 T CA 0.864 62.976 62.100 0.021 0.000 1.141 46 T CB -0.046 68.840 68.868 0.029 0.000 0.868 46 T HN 0.082 nan 8.240 nan 0.000 0.444 47 L N 0.247 121.472 121.223 0.003 0.000 2.585 47 L HA 0.224 4.564 4.340 0.000 0.000 0.226 47 L C 0.397 177.262 176.870 -0.009 0.000 1.113 47 L CA -0.081 54.756 54.840 -0.005 0.000 0.876 47 L CB -0.092 41.959 42.059 -0.013 0.000 1.072 47 L HN 0.061 nan 8.230 nan 0.000 0.468 48 Q N 1.152 120.949 119.800 -0.006 0.000 2.451 48 Q HA -0.196 4.144 4.340 0.000 0.000 0.305 48 Q C -0.494 175.492 176.000 -0.023 0.000 1.345 48 Q CA 0.911 56.709 55.803 -0.009 0.000 0.854 48 Q CB -1.241 27.494 28.738 -0.005 0.000 1.162 48 Q HN 0.432 nan 8.270 nan 0.000 0.440 49 Q N 0.253 120.032 119.800 -0.036 0.000 2.325 49 Q HA 0.282 4.623 4.340 0.000 0.000 0.270 49 Q C -1.377 174.568 176.000 -0.092 0.000 1.020 49 Q CA -1.695 54.071 55.803 -0.062 0.000 0.785 49 Q CB 1.551 30.250 28.738 -0.065 0.000 1.259 49 Q HN 0.010 nan 8.270 nan 0.000 0.452 50 P HA -0.125 nan 4.420 nan 0.000 0.222 50 P C 0.831 177.972 177.300 -0.265 0.000 1.147 50 P CA 1.257 64.266 63.100 -0.152 0.000 0.790 50 P CB 0.286 31.911 31.700 -0.126 0.000 0.780 51 T N -3.977 110.389 114.554 -0.314 0.000 3.107 51 T HA 0.340 4.690 4.350 0.000 0.000 0.249 51 T C 1.555 175.955 174.700 -0.501 0.000 1.096 51 T CA 0.267 62.024 62.100 -0.572 0.000 1.012 51 T CB -0.646 67.739 68.868 -0.806 0.000 0.977 51 T HN 0.013 nan 8.240 nan 0.000 0.527 52 A N 1.259 123.945 122.820 -0.224 0.000 2.150 52 A HA 0.159 4.479 4.320 0.000 0.000 0.220 52 A C 0.401 178.025 177.584 0.068 0.000 1.356 52 A CA -0.277 51.718 52.037 -0.069 0.000 1.145 52 A CB -1.317 17.659 19.000 -0.041 0.000 0.826 52 A HN 0.770 nan 8.150 nan 0.000 0.524 53 H N -1.612 117.416 119.070 -0.070 0.000 2.607 53 H HA 0.304 4.860 4.556 0.000 0.000 0.367 53 H C 1.708 177.043 175.328 0.012 0.000 1.181 53 H CA -0.289 55.746 56.048 -0.022 0.000 1.402 53 H CB 1.211 30.970 29.762 -0.005 0.000 1.474 53 H HN 0.378 nan 8.280 nan 0.000 0.596 54 A N 3.100 125.966 122.820 0.077 0.000 1.873 54 A HA -0.284 4.036 4.320 0.000 0.000 0.218 54 A C 2.069 179.698 177.584 0.075 0.000 1.193 54 A CA 2.154 54.218 52.037 0.044 0.000 0.629 54 A CB -0.525 18.488 19.000 0.022 0.000 0.826 54 A HN 0.836 nan 8.150 nan 0.000 0.447 55 E N -0.997 119.259 120.200 0.093 0.000 2.058 55 E HA -0.225 4.126 4.350 0.000 0.000 0.194 55 E C 2.043 178.698 176.600 0.092 0.000 0.997 55 E CA 1.380 57.830 56.400 0.083 0.000 0.801 55 E CB -0.511 29.238 29.700 0.082 0.000 0.746 55 E HN 0.777 nan 8.360 nan 0.000 0.450 56 H N 0.617 119.712 119.070 0.043 0.000 2.319 56 H HA -0.082 4.474 4.556 0.001 0.000 0.299 56 H C 2.021 177.352 175.328 0.005 0.000 1.092 56 H CA 1.609 57.669 56.048 0.020 0.000 1.302 56 H CB -0.138 29.633 29.762 0.015 0.000 1.373 56 H HN 0.176 nan 8.280 nan 0.000 0.497 57 I N 0.497 121.177 120.570 0.183 0.000 2.252 57 I HA -0.229 3.941 4.170 0.000 0.000 0.245 57 I C 2.980 179.108 176.117 0.020 0.000 1.102 57 I CA 0.935 62.291 61.300 0.093 0.000 1.385 57 I CB -0.445 37.572 38.000 0.028 0.000 1.064 57 I HN 0.233 nan 8.210 nan 0.000 0.414 58 A N 1.138 123.968 122.820 0.017 0.000 1.902 58 A HA -0.180 4.140 4.320 0.000 0.000 0.217 58 A C 2.311 179.885 177.584 -0.017 0.000 1.181 58 A CA 1.460 53.499 52.037 0.005 0.000 0.623 58 A CB -0.808 18.204 19.000 0.020 0.000 0.818 58 A HN 0.359 nan 8.150 nan 0.000 0.443 59 I N -0.459 120.087 120.570 -0.040 0.000 2.163 59 I HA -0.288 3.882 4.170 0.000 0.000 0.243 59 I C 2.528 178.601 176.117 -0.074 0.000 1.085 59 I CA 1.797 63.056 61.300 -0.068 0.000 1.347 59 I CB -0.417 37.515 38.000 -0.113 0.000 1.044 59 I HN 0.451 nan 8.210 nan 0.000 0.408 60 E N 0.287 120.427 120.200 -0.100 0.000 2.150 60 E HA -0.193 4.157 4.350 0.000 0.000 0.193 60 E C 2.333 178.918 176.600 -0.026 0.000 0.985 60 E CA 0.799 57.158 56.400 -0.067 0.000 0.814 60 E CB -0.007 29.655 29.700 -0.063 0.000 0.752 60 E HN 0.430 nan 8.360 nan 0.000 0.466 61 R N 0.317 120.806 120.500 -0.018 0.000 2.092 61 R HA -0.045 4.295 4.340 0.000 0.000 0.231 61 R C 2.329 178.625 176.300 -0.007 0.000 1.119 61 R CA 1.051 57.147 56.100 -0.007 0.000 0.970 61 R CB -0.183 30.116 30.300 -0.002 0.000 0.864 61 R HN 0.078 nan 8.270 nan 0.000 0.440 62 A N 1.141 123.953 122.820 -0.013 0.000 1.930 62 A HA -0.042 4.278 4.320 0.000 0.000 0.217 62 A C 2.330 179.906 177.584 -0.014 0.000 1.175 62 A CA 1.466 53.495 52.037 -0.015 0.000 0.627 62 A CB -0.486 18.502 19.000 -0.021 0.000 0.815 62 A HN 0.373 nan 8.150 nan 0.000 0.443 63 A N -0.153 122.661 122.820 -0.011 0.000 1.933 63 A HA -0.163 4.158 4.320 0.000 0.000 0.218 63 A C 2.138 179.726 177.584 0.006 0.000 1.175 63 A CA 1.924 53.963 52.037 0.003 0.000 0.628 63 A CB -0.410 18.605 19.000 0.024 0.000 0.814 63 A HN 0.534 nan 8.150 nan 0.000 0.444 64 K N -0.235 120.167 120.400 0.004 0.000 2.057 64 K HA -0.067 4.254 4.320 0.000 0.000 0.206 64 K C 1.828 178.429 176.600 0.002 0.000 1.050 64 K CA 1.485 57.776 56.287 0.006 0.000 0.935 64 K CB -0.230 32.273 32.500 0.005 0.000 0.715 64 K HN 0.240 nan 8.250 nan 0.000 0.439 65 V N 1.841 121.754 119.914 -0.002 0.000 2.343 65 V HA -0.236 3.884 4.120 0.000 0.000 0.247 65 V C 2.168 178.257 176.094 -0.008 0.000 1.051 65 V CA 1.560 63.858 62.300 -0.003 0.000 1.036 65 V CB -0.303 31.518 31.823 -0.003 0.000 0.654 65 V HN 0.325 nan 8.190 nan 0.000 0.451 66 L N 0.129 121.343 121.223 -0.015 0.000 2.492 66 L HA 0.264 4.605 4.340 0.000 0.000 0.223 66 L C 1.768 178.622 176.870 -0.027 0.000 1.132 66 L CA 0.831 55.656 54.840 -0.025 0.000 0.850 66 L CB -0.677 41.359 42.059 -0.038 0.000 0.966 66 L HN 0.550 nan 8.230 nan 0.000 0.454 67 G N 1.005 109.797 108.800 -0.014 0.000 2.160 67 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 67 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 67 G C 0.186 175.076 174.900 -0.015 0.000 1.008 67 G CA 0.441 45.536 45.100 -0.009 0.000 0.724 67 G HN 0.555 nan 8.290 nan 0.000 0.514 68 S N -1.372 114.314 115.700 -0.024 0.000 2.552 68 S HA 0.585 5.055 4.470 0.000 0.000 0.272 68 S C 0.629 175.219 174.600 -0.016 0.000 1.150 68 S CA -0.038 58.128 58.200 -0.057 0.000 0.849 68 S CB 0.391 63.487 63.200 -0.174 0.000 1.113 68 S HN 1.235 nan 8.310 nan 0.000 0.458 69 W N 1.180 122.451 121.300 -0.049 0.000 2.800 69 W HA 0.263 4.924 4.660 0.001 0.000 0.249 69 W C 0.073 176.546 176.519 -0.076 0.000 1.294 69 W CA -0.392 56.915 57.345 -0.064 0.000 1.402 69 W CB -0.459 28.963 29.460 -0.064 0.000 1.126 69 W HN 0.512 nan 8.180 nan 0.000 0.652 70 R N 2.127 122.328 120.500 -0.498 0.000 2.196 70 R HA 0.264 4.604 4.340 0.000 0.000 0.340 70 R C 0.247 176.404 176.300 -0.238 0.000 1.043 70 R CA -0.298 55.506 56.100 -0.493 0.000 0.883 70 R CB 0.762 30.613 30.300 -0.747 0.000 1.078 70 R HN 0.072 nan 8.270 nan 0.000 0.462 71 L N 3.982 125.119 121.223 -0.143 0.000 2.796 71 L HA 0.171 4.511 4.340 0.000 0.000 0.235 71 L C 0.102 176.920 176.870 -0.088 0.000 1.344 71 L CA -0.005 54.778 54.840 -0.095 0.000 1.245 71 L CB -0.377 41.645 42.059 -0.060 0.000 1.556 71 L HN 0.489 nan 8.230 nan 0.000 0.423 72 E N 0.773 120.910 120.200 -0.106 0.000 2.413 72 E HA 0.136 4.486 4.350 0.000 0.000 0.263 72 E C 1.176 177.750 176.600 -0.043 0.000 1.015 72 E CA 0.597 56.955 56.400 -0.071 0.000 0.916 72 E CB 0.678 30.327 29.700 -0.085 0.000 0.947 72 E HN 0.568 nan 8.360 nan 0.000 0.440 73 G N 2.053 110.842 108.800 -0.019 0.000 2.166 73 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 73 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 73 G C 0.185 175.077 174.900 -0.013 0.000 0.986 73 G CA 0.197 45.291 45.100 -0.010 0.000 0.683 73 G HN 0.550 nan 8.290 nan 0.000 0.527 74 C N 0.136 119.423 119.300 -0.022 0.000 2.351 74 C HA 0.834 5.294 4.460 0.000 0.000 0.359 74 C C 0.680 175.646 174.990 -0.040 0.000 1.193 74 C CA -0.150 58.849 59.018 -0.031 0.000 2.270 74 C CB 1.478 29.195 27.740 -0.038 0.000 2.369 74 C HN 0.475 nan 8.230 nan 0.000 0.553 75 T N 2.529 117.043 114.554 -0.066 0.000 2.848 75 T HA 0.527 4.878 4.350 0.000 0.000 0.285 75 T C -0.916 173.670 174.700 -0.189 0.000 0.995 75 T CA -0.297 61.717 62.100 -0.144 0.000 0.970 75 T CB 1.318 70.093 68.868 -0.155 0.000 0.976 75 T HN 0.488 nan 8.240 nan 0.000 0.441 76 L N 3.856 124.936 121.223 -0.240 0.000 2.296 76 L HA 0.632 4.972 4.340 0.000 0.000 0.286 76 L C -1.781 174.915 176.870 -0.290 0.000 1.023 76 L CA -0.595 54.150 54.840 -0.157 0.000 0.812 76 L CB 0.451 42.475 42.059 -0.057 0.000 1.223 76 L HN 0.599 nan 8.230 nan 0.000 0.421 77 Y N 4.397 124.711 120.300 0.023 0.000 2.335 77 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 77 Y C -0.279 175.661 175.900 0.066 0.000 0.977 77 Y CA -0.554 57.582 58.100 0.060 0.000 1.114 77 Y CB 2.080 40.580 38.460 0.065 0.000 1.182 77 Y HN 0.473 nan 8.280 nan 0.000 0.463 78 V N 3.151 123.192 119.914 0.211 0.000 2.808 78 V HA 0.233 4.354 4.120 0.000 0.000 0.308 78 V C 0.632 176.827 176.094 0.168 0.000 1.099 78 V CA -0.224 62.168 62.300 0.153 0.000 0.920 78 V CB 2.233 34.115 31.823 0.099 0.000 1.014 78 V HN 0.936 nan 8.190 nan 0.000 0.425 79 T N 3.937 118.561 114.554 0.116 0.000 2.915 79 T HA 0.022 4.372 4.350 0.000 0.000 0.269 79 T C 0.362 175.132 174.700 0.117 0.000 1.071 79 T CA 1.310 63.475 62.100 0.108 0.000 1.132 79 T CB -0.090 68.814 68.868 0.060 0.000 0.878 79 T HN 0.511 nan 8.240 nan 0.000 0.479 80 L N 0.797 122.061 121.223 0.068 0.000 2.370 80 L HA 0.497 4.838 4.340 0.000 0.000 0.266 80 L C -0.403 176.387 176.870 -0.132 0.000 1.002 80 L CA -1.138 53.711 54.840 0.013 0.000 0.818 80 L CB 2.120 44.162 42.059 -0.028 0.000 1.325 80 L HN 0.191 nan 8.230 nan 0.000 0.418 81 E N 4.450 124.427 120.200 -0.372 0.000 2.480 81 E HA 0.084 4.435 4.350 0.000 0.000 0.258 81 E C -2.161 174.204 176.600 -0.391 0.000 0.984 81 E CA -1.274 54.596 56.400 -0.883 0.000 0.930 81 E CB 0.562 29.744 29.700 -0.863 0.000 0.936 81 E HN 0.376 nan 8.360 nan 0.000 0.466 82 P HA -0.080 nan 4.420 nan 0.000 0.265 82 P C -0.199 177.068 177.300 -0.055 0.000 1.193 82 P CA -0.265 62.775 63.100 -0.100 0.000 0.765 82 P CB 0.259 31.932 31.700 -0.045 0.000 0.823 83 C N 1.939 121.255 119.300 0.027 0.000 2.641 83 C HA 0.192 4.652 4.460 0.000 0.000 0.318 83 C C 2.120 177.137 174.990 0.045 0.000 1.490 83 C CA -0.229 58.819 59.018 0.049 0.000 2.260 83 C CB -0.550 27.267 27.740 0.128 0.000 2.103 83 C HN 0.500 nan 8.230 nan 0.000 0.641 84 V N 1.586 121.524 119.914 0.040 0.000 2.332 84 V HA -0.254 3.866 4.120 0.000 0.000 0.248 84 V C 2.346 178.465 176.094 0.042 0.000 1.055 84 V CA 2.954 65.279 62.300 0.041 0.000 1.038 84 V CB -0.907 30.935 31.823 0.032 0.000 0.651 84 V HN 0.965 nan 8.190 nan 0.000 0.450 85 M N -0.902 118.713 119.600 0.024 0.000 2.067 85 M HA -0.198 4.282 4.480 0.000 0.000 0.260 85 M C 2.270 178.608 176.300 0.063 0.000 1.069 85 M CA 2.855 58.165 55.300 0.017 0.000 1.117 85 M CB -0.450 32.117 32.600 -0.054 0.000 1.334 85 M HN 0.528 nan 8.290 nan 0.000 0.407 86 C N 0.702 120.055 119.300 0.087 0.000 2.440 86 C HA 0.013 4.473 4.460 0.000 0.000 0.278 86 C C 3.020 178.055 174.990 0.075 0.000 1.295 86 C CA 0.807 59.889 59.018 0.107 0.000 1.738 86 C CB -1.576 26.244 27.740 0.133 0.000 1.987 86 C HN 0.751 nan 8.230 nan 0.000 0.492 87 A N 1.094 123.955 122.820 0.068 0.000 1.883 87 A HA 0.019 4.340 4.320 0.000 0.000 0.217 87 A C 2.419 180.058 177.584 0.093 0.000 1.186 87 A CA 2.162 54.245 52.037 0.077 0.000 0.624 87 A CB -1.276 17.771 19.000 0.077 0.000 0.822 87 A HN 0.540 nan 8.150 nan 0.000 0.444 88 G N -1.343 107.504 108.800 0.077 0.000 2.422 88 G HA2 -0.118 3.843 3.960 0.000 0.000 0.218 88 G HA3 -0.118 3.843 3.960 0.000 0.000 0.218 88 G C 1.524 176.431 174.900 0.011 0.000 1.146 88 G CA 1.595 46.721 45.100 0.043 0.000 0.769 88 G HN 0.443 nan 8.290 nan 0.000 0.547 89 T N 1.266 115.834 114.554 0.024 0.000 2.821 89 T HA -0.011 4.339 4.350 0.000 0.000 0.267 89 T C 2.355 177.048 174.700 -0.011 0.000 1.046 89 T CA 0.733 62.828 62.100 -0.009 0.000 1.139 89 T CB -0.093 68.771 68.868 -0.007 0.000 0.871 89 T HN 0.260 nan 8.240 nan 0.000 0.454 90 I N 0.717 121.302 120.570 0.025 0.000 2.315 90 I HA -0.132 4.038 4.170 0.000 0.000 0.248 90 I C 2.404 178.548 176.117 0.045 0.000 1.117 90 I CA 0.807 62.129 61.300 0.037 0.000 1.404 90 I CB -0.340 37.703 38.000 0.072 0.000 1.071 90 I HN 0.088 nan 8.210 nan 0.000 0.419 91 V N 0.439 120.402 119.914 0.082 0.000 2.358 91 V HA -0.258 3.862 4.120 0.000 0.000 0.246 91 V C 2.391 178.473 176.094 -0.020 0.000 1.047 91 V CA 1.470 63.839 62.300 0.116 0.000 1.035 91 V CB -0.420 31.470 31.823 0.112 0.000 0.658 91 V HN 0.379 nan 8.190 nan 0.000 0.452 92 M N 0.544 120.120 119.600 -0.040 0.000 2.476 92 M HA -0.006 4.474 4.480 0.000 0.000 0.262 92 M C 2.074 178.412 176.300 0.064 0.000 1.079 92 M CA 1.484 56.761 55.300 -0.039 0.000 1.104 92 M CB -1.081 31.460 32.600 -0.098 0.000 1.409 92 M HN 0.609 nan 8.290 nan 0.000 0.467 93 S N -1.042 114.670 115.700 0.020 0.000 2.540 93 S HA 0.232 4.702 4.470 0.000 0.000 0.218 93 S C 0.772 175.321 174.600 -0.085 0.000 0.977 93 S CA -0.400 57.841 58.200 0.067 0.000 0.918 93 S CB 0.059 63.265 63.200 0.011 0.000 0.806 93 S HN 0.405 nan 8.310 nan 0.000 0.496 94 R N 0.534 120.857 120.500 -0.294 0.000 3.416 94 R HA -0.094 4.246 4.340 0.000 0.000 0.263 94 R C -0.847 175.183 176.300 -0.450 0.000 1.053 94 R CA 0.579 56.174 56.100 -0.842 0.000 0.705 94 R CB -2.329 27.628 30.300 -0.572 0.000 1.124 94 R HN 0.604 nan 8.270 nan 0.000 0.444 95 I N 1.871 122.352 120.570 -0.149 0.000 2.598 95 I HA 0.007 4.177 4.170 0.000 0.000 0.284 95 I C -0.602 175.641 176.117 0.210 0.000 1.140 95 I CA -1.497 59.816 61.300 0.022 0.000 1.420 95 I CB 0.747 38.758 38.000 0.018 0.000 1.387 95 I HN 0.050 nan 8.210 nan 0.000 0.553 96 P HA -0.077 nan 4.420 nan 0.000 0.222 96 P C 0.314 177.650 177.300 0.060 0.000 1.153 96 P CA 0.958 64.142 63.100 0.140 0.000 0.798 96 P CB 0.491 32.241 31.700 0.083 0.000 0.796 97 R N -0.424 120.090 120.500 0.023 0.000 2.651 97 R HA 0.538 4.878 4.340 0.000 0.000 0.278 97 R C -1.923 174.337 176.300 -0.066 0.000 1.010 97 R CA -0.638 55.448 56.100 -0.024 0.000 0.896 97 R CB 2.468 32.738 30.300 -0.050 0.000 1.211 97 R HN -0.276 nan 8.270 nan 0.000 0.456 98 V N 4.262 124.144 119.914 -0.054 0.000 2.525 98 V HA 0.434 4.554 4.120 0.000 0.000 0.299 98 V C -0.770 175.286 176.094 -0.064 0.000 1.034 98 V CA -0.781 61.487 62.300 -0.054 0.000 0.863 98 V CB 1.989 33.842 31.823 0.050 0.000 0.999 98 V HN 0.486 nan 8.190 nan 0.000 0.423 99 V N 6.180 125.997 119.914 -0.163 0.000 2.409 99 V HA 0.597 4.718 4.120 0.000 0.000 0.291 99 V C -0.738 175.398 176.094 0.069 0.000 1.020 99 V CA -0.657 61.577 62.300 -0.110 0.000 0.848 99 V CB 1.304 33.005 31.823 -0.204 0.000 0.990 99 V HN 0.887 nan 8.190 nan 0.000 0.430 100 Y N 2.312 122.627 120.300 0.025 0.000 2.602 100 Y HA 0.938 5.488 4.550 0.000 0.000 0.342 100 Y C 0.685 176.623 175.900 0.063 0.000 1.029 100 Y CA -0.421 57.709 58.100 0.050 0.000 1.080 100 Y CB 1.517 39.995 38.460 0.031 0.000 1.284 100 Y HN 0.557 nan 8.280 nan 0.000 0.485 101 G N 0.776 109.773 108.800 0.329 0.000 2.542 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.211 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.211 101 G C -0.086 174.963 174.900 0.247 0.000 1.702 101 G CA -0.079 45.138 45.100 0.195 0.000 0.935 101 G HN 1.001 nan 8.290 nan 0.000 0.509 102 A N 0.025 122.989 122.820 0.240 0.000 2.371 102 A HA 0.535 4.856 4.320 0.000 0.000 0.257 102 A C -0.628 177.124 177.584 0.281 0.000 1.089 102 A CA -0.256 51.904 52.037 0.204 0.000 0.794 102 A CB 0.280 19.353 19.000 0.122 0.000 1.029 102 A HN 0.401 nan 8.150 nan 0.000 0.488 103 D N 0.032 120.576 120.400 0.241 0.000 2.354 103 D HA 0.421 5.061 4.640 0.000 0.000 0.247 103 D C -0.685 175.652 176.300 0.060 0.000 1.138 103 D CA 0.530 54.650 54.000 0.199 0.000 0.958 103 D CB 0.852 41.756 40.800 0.174 0.000 1.144 103 D HN 0.460 nan 8.370 nan 0.000 0.458 104 D N 0.390 120.788 120.400 -0.003 0.000 2.420 104 D HA 0.198 4.838 4.640 0.000 0.000 0.255 104 D C -2.043 174.250 176.300 -0.012 0.000 1.185 104 D CA -2.095 51.894 54.000 -0.018 0.000 0.904 104 D CB 1.537 42.307 40.800 -0.049 0.000 1.102 104 D HN 0.017 nan 8.370 nan 0.000 0.534 105 P HA -0.093 nan 4.420 nan 0.000 0.226 105 P C 1.019 178.313 177.300 -0.010 0.000 1.153 105 P CA 0.617 63.717 63.100 -0.000 0.000 0.777 105 P CB 0.714 32.416 31.700 0.002 0.000 0.794 106 K N -0.065 120.324 120.400 -0.019 0.000 2.168 106 K HA 0.101 4.421 4.320 0.000 0.000 0.201 106 K C 1.789 178.381 176.600 -0.013 0.000 1.049 106 K CA 1.267 57.541 56.287 -0.021 0.000 0.974 106 K CB -0.162 32.315 32.500 -0.039 0.000 0.792 106 K HN 0.091 nan 8.250 nan 0.000 0.463 107 G N -0.055 108.738 108.800 -0.012 0.000 3.443 107 G HA2 0.190 4.150 3.960 0.000 0.000 0.252 107 G HA3 0.190 4.150 3.960 0.000 0.000 0.252 107 G C 0.131 175.025 174.900 -0.010 0.000 1.015 107 G CA -0.060 45.039 45.100 -0.002 0.000 0.891 107 G HN 0.304 nan 8.290 nan 0.000 0.510 108 G N -0.198 108.583 108.800 -0.030 0.000 2.313 108 G HA2 0.326 4.286 3.960 0.000 0.000 0.250 108 G HA3 0.326 4.286 3.960 0.000 0.000 0.250 108 G C 0.294 175.171 174.900 -0.039 0.000 1.281 108 G CA 0.065 45.128 45.100 -0.062 0.000 0.917 108 G HN 0.222 nan 8.290 nan 0.000 0.501 109 C N 1.880 121.156 119.300 -0.040 0.000 2.741 109 C HA 0.403 4.863 4.460 0.000 0.000 0.267 109 C C 1.456 176.444 174.990 -0.003 0.000 1.549 109 C CA -0.515 58.499 59.018 -0.007 0.000 1.772 109 C CB -0.819 26.932 27.740 0.018 0.000 2.962 109 C HN 0.628 nan 8.230 nan 0.000 0.514 110 S N 0.140 115.821 115.700 -0.031 0.000 2.809 110 S HA 0.474 4.944 4.470 0.000 0.000 0.248 110 S C 1.168 175.817 174.600 0.082 0.000 1.071 110 S CA 0.678 58.886 58.200 0.013 0.000 1.059 110 S CB 0.589 63.762 63.200 -0.046 0.000 0.923 110 S HN 0.795 nan 8.310 nan 0.000 0.516 111 G N 0.748 109.581 108.800 0.055 0.000 3.382 111 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 111 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 111 G C 0.908 175.840 174.900 0.054 0.000 1.025 111 G CA 0.320 45.467 45.100 0.079 0.000 0.869 111 G HN 0.361 nan 8.290 nan 0.000 0.458 112 S N 0.680 116.402 115.700 0.037 0.000 2.310 112 S HA 0.175 4.645 4.470 0.000 0.000 0.201 112 S C 2.054 176.661 174.600 0.012 0.000 1.032 112 S CA 1.336 59.551 58.200 0.025 0.000 0.993 112 S CB -0.377 62.831 63.200 0.014 0.000 0.970 112 S HN 0.153 nan 8.310 nan 0.000 0.446 113 L N 1.415 122.640 121.223 0.004 0.000 2.217 113 L HA 0.237 4.577 4.340 0.000 0.000 0.211 113 L C 0.839 177.710 176.870 0.001 0.000 1.107 113 L CA 1.083 55.924 54.840 0.002 0.000 0.783 113 L CB -0.812 41.247 42.059 0.001 0.000 0.919 113 L HN 0.517 nan 8.230 nan 0.000 0.442 114 M N -4.328 115.273 119.600 0.002 0.000 3.118 114 M HA 0.347 4.827 4.480 0.000 0.000 0.276 114 M C -1.516 174.785 176.300 0.000 0.000 1.099 114 M CA -0.751 54.547 55.300 -0.004 0.000 0.802 114 M CB 1.684 34.280 32.600 -0.007 0.000 1.618 114 M HN -0.254 nan 8.290 nan 0.000 0.535 115 N N 1.235 119.928 118.700 -0.011 0.000 2.682 115 N HA 0.469 5.209 4.740 0.000 0.000 0.252 115 N C -0.481 175.017 175.510 -0.020 0.000 1.081 115 N CA -0.367 52.683 53.050 0.000 0.000 0.844 115 N CB 0.956 39.445 38.487 0.004 0.000 1.167 115 N HN 0.883 nan 8.380 nan 0.000 0.523 116 L N 1.954 123.190 121.223 0.021 0.000 2.465 116 L HA 0.048 4.388 4.340 0.000 0.000 0.224 116 L C 1.472 178.416 176.870 0.124 0.000 1.145 116 L CA 0.748 55.627 54.840 0.066 0.000 0.834 116 L CB 0.077 42.246 42.059 0.184 0.000 0.944 116 L HN 0.468 nan 8.230 nan 0.000 0.451 117 L N -0.897 120.378 121.223 0.087 0.000 2.591 117 L HA 0.041 4.381 4.340 0.000 0.000 0.228 117 L C 0.794 177.687 176.870 0.039 0.000 1.133 117 L CA 0.236 55.138 54.840 0.103 0.000 0.880 117 L CB 0.027 42.143 42.059 0.094 0.000 1.033 117 L HN 0.254 nan 8.230 nan 0.000 0.450 118 Q N 0.645 120.435 119.800 -0.017 0.000 2.506 118 Q HA 0.255 4.595 4.340 0.000 0.000 0.380 118 Q C -0.744 175.180 176.000 -0.126 0.000 0.867 118 Q CA 0.015 55.786 55.803 -0.054 0.000 1.093 118 Q CB 1.309 30.025 28.738 -0.036 0.000 1.388 118 Q HN 0.223 nan 8.270 nan 0.000 0.400 119 Q N 0.553 120.227 119.800 -0.211 0.000 2.314 119 Q HA 0.218 4.558 4.340 0.000 0.000 0.259 119 Q C 1.087 176.958 176.000 -0.216 0.000 0.951 119 Q CA -0.093 55.475 55.803 -0.392 0.000 0.909 119 Q CB 1.892 29.952 28.738 -1.130 0.000 1.236 119 Q HN 0.361 nan 8.270 nan 0.000 0.444 120 S N 1.705 117.316 115.700 -0.148 0.000 2.423 120 S HA -0.129 4.341 4.470 0.000 0.000 0.231 120 S C 0.921 175.511 174.600 -0.017 0.000 1.014 120 S CA 1.234 59.397 58.200 -0.061 0.000 0.965 120 S CB -0.034 63.137 63.200 -0.049 0.000 0.785 120 S HN 0.626 nan 8.310 nan 0.000 0.495 121 N N -0.027 118.647 118.700 -0.043 0.000 2.463 121 N HA 0.181 4.921 4.740 0.000 0.000 0.181 121 N C -0.555 175.120 175.510 0.275 0.000 1.078 121 N CA 0.057 53.149 53.050 0.070 0.000 0.902 121 N CB 0.034 38.550 38.487 0.049 0.000 0.970 121 N HN 0.246 nan 8.380 nan 0.000 0.451 122 F N 1.609 121.574 119.950 0.024 0.000 2.370 122 F HA 0.124 4.651 4.527 0.000 0.000 0.319 122 F C 1.593 177.424 175.800 0.052 0.000 1.129 122 F CA -1.621 56.404 58.000 0.041 0.000 1.109 122 F CB 0.318 39.349 39.000 0.051 0.000 1.262 122 F HN 0.071 nan 8.300 nan 0.000 0.534 123 N N 0.711 119.556 118.700 0.242 0.000 2.383 123 N HA -0.069 4.671 4.740 0.000 0.000 0.192 123 N C -0.557 175.090 175.510 0.229 0.000 1.141 123 N CA 0.400 53.556 53.050 0.176 0.000 0.851 123 N CB -0.442 38.119 38.487 0.124 0.000 0.976 123 N HN 0.728 nan 8.380 nan 0.000 0.465 124 H N -0.666 118.494 119.070 0.150 0.000 3.085 124 H HA 0.532 5.089 4.556 0.000 0.000 0.356 124 H C -1.310 174.107 175.328 0.148 0.000 1.178 124 H CA -0.662 55.458 56.048 0.120 0.000 1.214 124 H CB 1.282 31.103 29.762 0.098 0.000 1.881 124 H HN 0.017 nan 8.280 nan 0.000 0.538 125 R N 2.739 122.924 120.500 -0.526 0.000 2.771 125 R HA 0.863 5.203 4.340 0.000 0.000 0.274 125 R C -1.435 174.607 176.300 -0.431 0.000 0.987 125 R CA -1.056 54.879 56.100 -0.275 0.000 0.908 125 R CB 2.403 32.619 30.300 -0.140 0.000 1.213 125 R HN 0.570 nan 8.270 nan 0.000 0.468 126 A N 2.254 124.995 122.820 -0.132 0.000 2.401 126 A HA 0.582 4.902 4.320 0.000 0.000 0.310 126 A C -0.345 177.229 177.584 -0.017 0.000 1.075 126 A CA -0.828 51.182 52.037 -0.045 0.000 0.746 126 A CB 0.852 19.907 19.000 0.092 0.000 1.277 126 A HN 0.678 nan 8.150 nan 0.000 0.425 127 I N 1.335 121.897 120.570 -0.014 0.000 2.618 127 I HA 0.180 4.350 4.170 0.000 0.000 0.284 127 I C -0.559 175.561 176.117 0.004 0.000 1.146 127 I CA 0.289 61.583 61.300 -0.010 0.000 1.425 127 I CB 0.888 38.880 38.000 -0.013 0.000 1.383 127 I HN 0.254 nan 8.210 nan 0.000 0.562 128 V N 5.967 125.887 119.914 0.010 0.000 2.443 128 V HA 0.329 4.450 4.120 0.000 0.000 0.293 128 V C -0.648 175.434 176.094 -0.020 0.000 1.021 128 V CA -0.720 61.598 62.300 0.031 0.000 0.848 128 V CB 1.637 33.513 31.823 0.088 0.000 0.998 128 V HN 0.596 nan 8.190 nan 0.000 0.424 129 D N 4.585 124.943 120.400 -0.070 0.000 2.375 129 D HA 0.523 5.163 4.640 0.000 0.000 0.247 129 D C -0.300 175.797 176.300 -0.339 0.000 1.061 129 D CA -0.422 53.496 54.000 -0.136 0.000 0.834 129 D CB 2.735 43.487 40.800 -0.080 0.000 1.247 129 D HN 0.677 nan 8.370 nan 0.000 0.489 130 K N -0.816 119.324 120.400 -0.433 0.000 2.331 130 K HA 0.714 5.034 4.320 0.000 0.000 0.238 130 K C 0.828 177.213 176.600 -0.359 0.000 1.058 130 K CA -0.903 54.916 56.287 -0.779 0.000 0.871 130 K CB 1.623 33.557 32.500 -0.943 0.000 1.292 130 K HN 0.366 nan 8.250 nan 0.000 0.470 131 G N -0.565 108.065 108.800 -0.284 0.000 2.267 131 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 131 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 131 G C 0.070 174.947 174.900 -0.038 0.000 0.998 131 G CA 0.161 45.203 45.100 -0.095 0.000 0.620 131 G HN 0.442 nan 8.290 nan 0.000 0.529 132 V N 2.997 122.888 119.914 -0.037 0.000 2.479 132 V HA 0.214 4.334 4.120 0.000 0.000 0.284 132 V C 1.808 177.928 176.094 0.043 0.000 0.981 132 V CA 1.350 63.663 62.300 0.023 0.000 1.139 132 V CB -0.027 31.839 31.823 0.071 0.000 0.947 132 V HN 0.811 nan 8.190 nan 0.000 0.468 133 L N 2.862 124.105 121.223 0.033 0.000 3.843 133 L HA -0.310 4.030 4.340 0.000 0.000 0.411 133 L C 2.066 178.962 176.870 0.043 0.000 1.205 133 L CA 1.128 55.989 54.840 0.034 0.000 0.945 133 L CB -1.257 40.822 42.059 0.033 0.000 1.929 133 L HN 0.871 nan 8.230 nan 0.000 0.934 134 K N -0.362 120.063 120.400 0.042 0.000 2.103 134 K HA -0.186 4.134 4.320 0.000 0.000 0.207 134 K C 1.894 178.526 176.600 0.053 0.000 1.048 134 K CA 1.679 58.000 56.287 0.058 0.000 0.930 134 K CB -0.257 32.275 32.500 0.053 0.000 0.716 134 K HN 0.478 nan 8.250 nan 0.000 0.444 135 E N 1.826 122.050 120.200 0.040 0.000 2.049 135 E HA -0.174 4.177 4.350 0.000 0.000 0.198 135 E C 2.195 178.819 176.600 0.040 0.000 1.007 135 E CA 1.792 58.214 56.400 0.037 0.000 0.809 135 E CB -1.009 28.708 29.700 0.028 0.000 0.749 135 E HN 0.600 nan 8.360 nan 0.000 0.450 136 A N -0.080 122.761 122.820 0.035 0.000 1.902 136 A HA -0.079 4.241 4.320 0.000 0.000 0.217 136 A C 2.677 180.285 177.584 0.040 0.000 1.181 136 A CA 1.692 53.748 52.037 0.033 0.000 0.623 136 A CB -0.977 18.037 19.000 0.024 0.000 0.818 136 A HN 0.661 nan 8.150 nan 0.000 0.443 137 C N -1.230 118.099 119.300 0.048 0.000 2.432 137 C HA -0.071 4.389 4.460 0.000 0.000 0.277 137 C C 3.302 178.329 174.990 0.063 0.000 1.249 137 C CA 1.422 60.473 59.018 0.056 0.000 1.725 137 C CB -1.159 26.626 27.740 0.076 0.000 2.028 137 C HN 0.679 nan 8.230 nan 0.000 0.477 138 S N 0.169 115.910 115.700 0.068 0.000 2.383 138 S HA -0.166 4.304 4.470 0.000 0.000 0.227 138 S C 1.820 176.468 174.600 0.082 0.000 1.026 138 S CA 2.244 60.490 58.200 0.076 0.000 0.981 138 S CB -0.468 62.773 63.200 0.069 0.000 0.818 138 S HN 0.695 nan 8.310 nan 0.000 0.472 139 T N 2.890 117.484 114.554 0.067 0.000 2.720 139 T HA -0.064 4.287 4.350 0.000 0.000 0.268 139 T C 1.626 176.375 174.700 0.082 0.000 1.037 139 T CA 1.403 63.544 62.100 0.068 0.000 1.144 139 T CB -0.446 68.451 68.868 0.050 0.000 0.864 139 T HN 0.219 nan 8.240 nan 0.000 0.444 140 L N 0.722 121.987 121.223 0.070 0.000 2.042 140 L HA -0.062 4.278 4.340 0.000 0.000 0.210 140 L C 2.340 179.277 176.870 0.112 0.000 1.076 140 L CA 1.361 56.242 54.840 0.069 0.000 0.749 140 L CB -1.129 40.948 42.059 0.030 0.000 0.893 140 L HN 0.244 nan 8.230 nan 0.000 0.432 141 L N -0.808 120.497 121.223 0.137 0.000 2.005 141 L HA -0.161 4.179 4.340 0.000 0.000 0.207 141 L C 2.666 179.779 176.870 0.406 0.000 1.072 141 L CA 2.336 57.330 54.840 0.256 0.000 0.744 141 L CB -2.073 40.146 42.059 0.267 0.000 0.895 141 L HN 0.475 nan 8.230 nan 0.000 0.433 142 T N -3.974 110.745 114.554 0.275 0.000 2.759 142 T HA -0.182 4.169 4.350 0.000 0.000 0.269 142 T C 1.853 176.679 174.700 0.211 0.000 1.042 142 T CA 1.864 64.110 62.100 0.242 0.000 1.140 142 T CB -0.758 68.191 68.868 0.136 0.000 0.864 142 T HN 0.178 nan 8.240 nan 0.000 0.455 143 T N 1.431 116.084 114.554 0.165 0.000 2.701 143 T HA 0.038 4.388 4.350 0.000 0.000 0.263 143 T C 1.334 176.098 174.700 0.107 0.000 1.040 143 T CA 1.280 63.447 62.100 0.112 0.000 1.147 143 T CB -0.654 68.267 68.868 0.089 0.000 0.865 143 T HN 0.421 nan 8.240 nan 0.000 0.426 144 F N 1.285 121.219 119.950 -0.026 0.000 2.065 144 F HA -0.156 4.372 4.527 0.001 0.000 0.298 144 F C 1.764 177.459 175.800 -0.175 0.000 1.112 144 F CA 1.453 59.364 58.000 -0.149 0.000 1.212 144 F CB -0.620 38.203 39.000 -0.294 0.000 0.975 144 F HN 0.139 nan 8.300 nan 0.000 0.476 145 F N 0.618 120.623 119.950 0.091 0.000 2.234 145 F HA -0.073 4.454 4.527 0.000 0.000 0.299 145 F C 2.615 178.358 175.800 -0.095 0.000 1.087 145 F CA 1.649 59.629 58.000 -0.032 0.000 1.340 145 F CB -1.196 37.867 39.000 0.104 0.000 1.031 145 F HN 0.014 nan 8.300 nan 0.000 0.500 146 K N 0.543 121.008 120.400 0.107 0.000 2.026 146 K HA -0.202 4.118 4.320 0.000 0.000 0.208 146 K C 1.700 178.277 176.600 -0.038 0.000 1.048 146 K CA 2.114 58.426 56.287 0.042 0.000 0.929 146 K CB -1.468 31.059 32.500 0.044 0.000 0.713 146 K HN 0.316 nan 8.250 nan 0.000 0.439 147 N N 0.271 118.906 118.700 -0.108 0.000 2.188 147 N HA -0.000 4.740 4.740 0.000 0.000 0.184 147 N C 1.689 177.069 175.510 -0.218 0.000 1.018 147 N CA 1.077 54.035 53.050 -0.153 0.000 0.858 147 N CB -0.137 38.245 38.487 -0.174 0.000 0.989 147 N HN 0.379 nan 8.380 nan 0.000 0.426 148 L N 0.743 121.747 121.223 -0.365 0.000 1.989 148 L HA -0.198 4.142 4.340 0.000 0.000 0.211 148 L C 2.097 178.881 176.870 -0.142 0.000 1.071 148 L CA 1.528 56.154 54.840 -0.357 0.000 0.749 148 L CB -0.067 41.693 42.059 -0.499 0.000 0.890 148 L HN 0.186 nan 8.230 nan 0.000 0.431 149 R N -0.412 120.048 120.500 -0.067 0.000 2.070 149 R HA -0.144 4.196 4.340 0.000 0.000 0.233 149 R C 2.359 178.643 176.300 -0.028 0.000 1.137 149 R CA 1.366 57.457 56.100 -0.016 0.000 0.945 149 R CB -0.661 29.651 30.300 0.021 0.000 0.845 149 R HN 0.480 nan 8.270 nan 0.000 0.430 150 A N 1.299 124.097 122.820 -0.036 0.000 1.892 150 A HA -0.238 4.082 4.320 0.000 0.000 0.218 150 A C 1.524 179.087 177.584 -0.036 0.000 1.188 150 A CA 1.957 53.975 52.037 -0.031 0.000 0.631 150 A CB -1.690 17.290 19.000 -0.034 0.000 0.822 150 A HN 0.590 nan 8.150 nan 0.000 0.447 151 N N 0.000 118.667 118.700 -0.055 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 151 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667